# ------------------------------------------------ # # --- LIST OF MONOMERS --- # data_comp_list loop_ _chem_comp.id _chem_comp.three_letter_code _chem_comp.name _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level OLA . 'OLEIC ACID ' non-polymer 54 20 . PLM . 'PALMITIC ACID ' non-polymer 50 18 . 5GP . 'GUANOSINE-5*-MONOPHOSPHATE ' non-polymer 38 24 . MTX . 'METHOTREXATE ' non-polymer 55 33 . RTL . 'RETINOL ' non-polymer 51 21 . 2GP . 'GUANOSINE-2*-MONOPHOSPHATE ' non-polymer 38 24 . 3GP . 'GUANOSINE-3*-MONOPHOSPHATE ' non-polymer 38 24 . ADP . 'ADENOSINE-5*-DIPHOSPHATE ' non-polymer 42 27 . 2AM . 'ADENOSINE-2*-MONOPHOSPHATE ' non-polymer 37 23 . AMP . 'ADENOSINE MONOPHOSPHATE ' non-polymer 37 23 . ATP . 'ADENOSINE-5*-TRIPHOSPHATE ' non-polymer 47 31 . BEN . 'BENZYLDIAMINE ' non-polymer 18 9 . BNZ . 'BENZENE ' non-polymer 12 6 . BTN . 'BIOTIN ' non-polymer 32 16 . CAC . 'CACODYLATE ION ' non-polymer 11 5 . CAM . 'CAMPHOR ' non-polymer 27 11 . CAP . '2-CARBOXYARABINITOL-1,5-DIPHOSPHATE ' non-polymer 35 21 . CBX . 'CARBOXY GROUP ' non-polymer 4 3 . CBZ . 'CARBOBENZOXY GROUP ' non-polymer 17 10 . CB3 . '10-PROPARGYL-5,8-DIDEAZAFOLIC ACID ' non-polymer 58 35 . CIT . 'CITRIC ACID ' non-polymer 21 13 . CMP . 'ADENOSINE-3*,5*-CYCLIC-MONOPHOSPHATE ' non-polymer 34 22 . COA . 'COENZYME A ' non-polymer 84 48 . CO3 . 'CARBONATE ION ' non-polymer 4 4 . DCE . '1,2-DICHLOROETHANE(ETHYLENE DICHLORIDE) ' non-polymer 8 4 . DM1 . 'DAUNOMYCIN ' non-polymer 67 38 . DMF . 'DIMETHYLFORMAMIDE ' non-polymer 12 5 . DMS . 'DIMETHYL SULFOXIDE ' non-polymer 10 4 . DMY . 'DISTAMYCIN A ' non-polymer 62 35 . EOH . 'ETHANOL ' non-polymer 9 3 . FAD . 'FLAVIN-ADENINE DINUCLEOTIDE ' non-polymer 86 53 . FBP . 'FRUCTOSE-1,6-DISPHOSPHATE ' non-polymer 34 20 . FMN . 'FLAVIN MONONUCLEOTIDE ' non-polymer 52 31 . FMT . 'FORMIC ACID ' non-polymer 5 3 . FOL . 'FOLIC ACID ' non-polymer 51 32 . F6P . 'FRUCTOSE-6-PHOSPHATE ' non-polymer 29 16 . G3P . '3-PHOSPHOGLYCEROL ' non-polymer 19 10 . CH3 . 'METHYL GROUP ' non-polymer 4 1 . ETH . 'ETHYL GROUP ' non-polymer 7 2 . EDO . '1,2-ETHANEDIOL [ETHYLEN GLYCOL] ' non-polymer 4 4 . BEZ . 'BENZOIC ACID ' non-polymer 15 9 . ATA . '3-AMINO-1H-1,2,4-TRIAZOL ' non-polymer 11 6 . HMD . 'heme-D ' non-polymer 75 44 . HEC . 'heme-C ' non-polymer 77 44 . SRM . 'SIROHEME ' non-polymer 63 63 . PRX . 'PEROXIDE ' non-polymer 4 2 . HEM . 'heme-(porphirin-IX) ' non-polymer 73 43 . AZI . 'azide ' non-polymer 3 3 . VO4 . 'Vanadate ' non-polymer 5 5 . WO4 . 'TUNGSTATE(VI)ION ' non-polymer 5 5 . MOH . 'Methanol ' non-polymer 6 2 . ACN . 'Acetone ' non-polymer 10 4 . FEO . 'mu-oxo-diiron ' non-polymer 3 3 . # ------------------------------------------------------ # data_comp_OLA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge OLA O1 O O 0.000 OLA C1 C C 0.000 OLA O2 O OH1 0.000 OLA HO2 H HOH1 0.000 OLA C2 C CH2 0.000 OLA H21 H HCH2 0.000 OLA H22 H HCH2 0.000 OLA C3 C CH2 0.000 OLA H31 H HCH2 0.000 OLA H32 H HCH2 0.000 OLA C4 C CH2 0.000 OLA H41 H HCH2 0.000 OLA H42 H HCH2 0.000 OLA C5 C CH2 0.000 OLA H51 H HCH2 0.000 OLA H52 H HCH2 0.000 OLA C6 C CH2 0.000 OLA H61 H HCH2 0.000 OLA H62 H HCH2 0.000 OLA C7 C CH2 0.000 OLA H71 H HCH2 0.000 OLA H72 H HCH2 0.000 OLA C8 C CH2 0.000 OLA H81 H HCH2 0.000 OLA H82 H HCH2 0.000 OLA C9 C C1 0.000 OLA H9 H HC1 0.000 OLA C10 C C1 0.000 OLA H10 H HC1 0.000 OLA C11 C CH2 0.000 OLA H111 H HCH2 0.000 OLA H112 H HCH2 0.000 OLA C12 C CH2 0.000 OLA H121 H HCH2 0.000 OLA H122 H HCH2 0.000 OLA C13 C CH2 0.000 OLA H131 H HCH2 0.000 OLA H132 H HCH2 0.000 OLA C14 C CH2 0.000 OLA H141 H HCH2 0.000 OLA H142 H HCH2 0.000 OLA C15 C CH2 0.000 OLA H151 H HCH2 0.000 OLA H152 H HCH2 0.000 OLA C16 C CH2 0.000 OLA H161 H HCH2 0.000 OLA H162 H HCH2 0.000 OLA C17 C CH2 0.000 OLA H171 H HCH2 0.000 OLA H172 H HCH2 0.000 OLA C18 C CH3 0.000 OLA H183 H HCH3 0.000 OLA H182 H HCH3 0.000 OLA H181 H HCH3 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type OLA O1 . . C1 START OLA C1 O1 . C2 . OLA O2 C1 . HO2 . OLA HO2 O2 . . . OLA C2 C1 . C3 . OLA H21 C2 . . . OLA H22 C2 . . . OLA C3 C2 . C4 . OLA H31 C3 . . . OLA H32 C3 . . . OLA C4 C3 . C5 . OLA H41 C4 . . . OLA H42 C4 . . . OLA C5 C4 . C6 . OLA H51 C5 . . . OLA H52 C5 . . . OLA C6 C5 . C7 . OLA H61 C6 . . . OLA H62 C6 . . . OLA C7 C6 . C8 . OLA H71 C7 . . . OLA H72 C7 . . . OLA C8 C7 . C9 . OLA H81 C8 . . . OLA H82 C8 . . . OLA C9 C8 . C10 . OLA H9 C9 . . . OLA C10 C9 . C11 . OLA H10 C10 . . . OLA C11 C10 . C12 . OLA H111 C11 . . . OLA H112 C11 . . . OLA C12 C11 . C13 . OLA H121 C12 . . . OLA H122 C12 . . . OLA C13 C12 . C14 . OLA H131 C13 . . . OLA H132 C13 . . . OLA C14 C13 . C15 . OLA H141 C14 . . . OLA H142 C14 . . . OLA C15 C14 . C16 . OLA H151 C15 . . . OLA H152 C15 . . . OLA C16 C15 . C17 . OLA H161 C16 . . . OLA H162 C16 . . . OLA C17 C16 . C18 . OLA H171 C17 . . . OLA H172 C17 . . . OLA C18 C17 . . END OLA H183 C18 . . . OLA H182 C18 . . . OLA H181 C18 . . . loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd OLA C1 O1 coval 1.410 0.020 OLA O2 C1 coval 1.310 0.020 OLA HO2 O2 coval 0.980 0.020 OLA C2 C1 coval 1.510 0.020 OLA H21 C2 coval 1.090 0.020 OLA H22 C2 coval 1.090 0.020 OLA C3 C2 coval 1.524 0.020 OLA H31 C3 coval 1.090 0.020 OLA H32 C3 coval 1.090 0.020 OLA C4 C3 coval 1.524 0.020 OLA H41 C4 coval 1.090 0.020 OLA H42 C4 coval 1.090 0.020 OLA C5 C4 coval 1.524 0.020 OLA H51 C5 coval 1.090 0.020 OLA H52 C5 coval 1.090 0.020 OLA C6 C5 coval 1.524 0.020 OLA H61 C6 coval 1.090 0.020 OLA H62 C6 coval 1.090 0.020 OLA C7 C6 coval 1.524 0.020 OLA H71 C7 coval 1.090 0.020 OLA H72 C7 coval 1.090 0.020 OLA C8 C7 coval 1.524 0.020 OLA H81 C8 coval 1.090 0.020 OLA H82 C8 coval 1.090 0.020 OLA C9 C8 coval 1.510 0.020 OLA H9 C9 coval 1.090 0.020 OLA C10 C9 coval 1.470 0.020 OLA H10 C10 coval 1.090 0.020 OLA C11 C10 coval 1.510 0.020 OLA H111 C11 coval 1.090 0.020 OLA H112 C11 coval 1.090 0.020 OLA C12 C11 coval 1.524 0.020 OLA H121 C12 coval 1.090 0.020 OLA H122 C12 coval 1.090 0.020 OLA C13 C12 coval 1.524 0.020 OLA H131 C13 coval 1.090 0.020 OLA H132 C13 coval 1.090 0.020 OLA C14 C13 coval 1.524 0.020 OLA H141 C14 coval 1.090 0.020 OLA H142 C14 coval 1.090 0.020 OLA C15 C14 coval 1.524 0.020 OLA H151 C15 coval 1.090 0.020 OLA H152 C15 coval 1.090 0.020 OLA C16 C15 coval 1.524 0.020 OLA H161 C16 coval 1.090 0.020 OLA H162 C16 coval 1.090 0.020 OLA C17 C16 coval 1.524 0.020 OLA H171 C17 coval 1.090 0.020 OLA H172 C17 coval 1.090 0.020 OLA C18 C17 coval 1.524 0.020 OLA H183 C18 coval 1.090 0.020 OLA H182 C18 coval 1.090 0.020 OLA H181 C18 coval 1.090 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd OLA O1 C1 O2 119.000 3.000 OLA O1 C1 C2 120.500 3.000 OLA O2 C1 C2 120.500 3.000 OLA C1 O2 HO2 109.470 3.000 OLA C1 C2 H21 109.470 3.000 OLA C1 C2 H22 109.470 3.000 OLA C1 C2 C3 109.470 3.000 OLA H21 C2 H22 107.900 3.000 OLA H21 C2 C3 109.470 3.000 OLA H22 C2 C3 109.470 3.000 OLA C2 C3 H31 109.470 3.000 OLA C2 C3 H32 109.470 3.000 OLA C2 C3 C4 111.000 3.000 OLA H31 C3 H32 107.900 3.000 OLA H31 C3 C4 109.470 3.000 OLA H32 C3 C4 109.470 3.000 OLA C3 C4 H41 109.470 3.000 OLA C3 C4 H42 109.470 3.000 OLA C3 C4 C5 111.000 3.000 OLA H41 C4 H42 107.900 3.000 OLA H41 C4 C5 109.470 3.000 OLA H42 C4 C5 109.470 3.000 OLA C4 C5 H51 109.470 3.000 OLA C4 C5 H52 109.470 3.000 OLA C4 C5 C6 111.000 3.000 OLA H51 C5 H52 107.900 3.000 OLA H51 C5 C6 109.470 3.000 OLA H52 C5 C6 109.470 3.000 OLA C5 C6 H61 109.470 3.000 OLA C5 C6 H62 109.470 3.000 OLA C5 C6 C7 111.000 3.000 OLA H61 C6 H62 107.900 3.000 OLA H61 C6 C7 109.470 3.000 OLA H62 C6 C7 109.470 3.000 OLA C6 C7 H71 109.470 3.000 OLA C6 C7 H72 109.470 3.000 OLA C6 C7 C8 111.000 3.000 OLA H71 C7 H72 107.900 3.000 OLA H71 C7 C8 109.470 3.000 OLA H72 C7 C8 109.470 3.000 OLA C7 C8 H81 109.470 3.000 OLA C7 C8 H82 109.470 3.000 OLA C7 C8 C9 109.470 3.000 OLA H81 C8 H82 107.900 3.000 OLA H81 C8 C9 109.470 3.000 OLA H82 C8 C9 109.470 3.000 OLA C8 C9 H9 120.000 3.000 OLA C8 C9 C10 120.000 3.000 OLA H9 C9 C10 120.000 3.000 OLA C9 C10 H10 120.000 3.000 OLA C9 C10 C11 120.000 3.000 OLA H10 C10 C11 120.000 3.000 OLA C10 C11 H111 109.470 3.000 OLA C10 C11 H112 109.470 3.000 OLA C10 C11 C12 109.470 3.000 OLA H111 C11 H112 107.900 3.000 OLA H111 C11 C12 109.470 3.000 OLA H112 C11 C12 109.470 3.000 OLA C11 C12 H121 109.470 3.000 OLA C11 C12 H122 109.470 3.000 OLA C11 C12 C13 111.000 3.000 OLA H121 C12 H122 107.900 3.000 OLA H121 C12 C13 109.470 3.000 OLA H122 C12 C13 109.470 3.000 OLA C12 C13 H131 109.470 3.000 OLA C12 C13 H132 109.470 3.000 OLA C12 C13 C14 111.000 3.000 OLA H131 C13 H132 107.900 3.000 OLA H131 C13 C14 109.470 3.000 OLA H132 C13 C14 109.470 3.000 OLA C13 C14 H141 109.470 3.000 OLA C13 C14 H142 109.470 3.000 OLA C13 C14 C15 111.000 3.000 OLA H141 C14 H142 107.900 3.000 OLA H141 C14 C15 109.470 3.000 OLA H142 C14 C15 109.470 3.000 OLA C14 C15 H151 109.470 3.000 OLA C14 C15 H152 109.470 3.000 OLA C14 C15 C16 111.000 3.000 OLA H151 C15 H152 107.900 3.000 OLA H151 C15 C16 109.470 3.000 OLA H152 C15 C16 109.470 3.000 OLA C15 C16 H161 109.470 3.000 OLA C15 C16 H162 109.470 3.000 OLA C15 C16 C17 111.000 3.000 OLA H161 C16 H162 107.900 3.000 OLA H161 C16 C17 109.470 3.000 OLA H162 C16 C17 109.470 3.000 OLA C16 C17 H171 109.470 3.000 OLA C16 C17 H172 109.470 3.000 OLA C16 C17 C18 111.000 3.000 OLA H171 C17 H172 107.900 3.000 OLA H171 C17 C18 109.470 3.000 OLA H172 C17 C18 109.470 3.000 OLA C17 C18 H183 109.470 3.000 OLA C17 C18 H182 109.470 3.000 OLA C17 C18 H181 109.470 3.000 OLA H183 C18 H182 109.470 3.000 OLA H183 C18 H181 109.470 3.000 OLA H182 C18 H181 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period OLA var_1 O1 C1 O2 HO2 0.000 20.000 1 OLA var_2 O1 C1 C2 C3 160.966 20.000 3 OLA var_3 C1 C2 C3 C4 113.517 20.000 3 OLA var_4 C2 C3 C4 C5 -52.588 20.000 3 OLA var_5 C3 C4 C5 C6 -146.289 20.000 3 OLA var_6 C4 C5 C6 C7 138.981 20.000 3 OLA var_7 C5 C6 C7 C8 -156.057 20.000 3 OLA var_8 C6 C7 C8 C9 166.879 20.000 3 OLA var_9 C7 C8 C9 C10 -162.218 20.000 1 OLA var_10 C8 C9 C10 C11 -39.419 20.000 1 OLA var_11 C9 C10 C11 C12 177.437 20.000 1 OLA var_12 C10 C11 C12 C13 -55.795 20.000 3 OLA var_13 C11 C12 C13 C14 -144.677 20.000 3 OLA var_14 C12 C13 C14 C15 -160.799 20.000 3 OLA var_15 C13 C14 C15 C16 -171.715 20.000 3 OLA var_16 C14 C15 C16 C17 -165.758 20.000 3 OLA var_17 C15 C16 C17 C18 -173.802 20.000 3 OLA var_18 C16 C17 C18 H181 0.000 20.000 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd OLA plan-1 C1 0.020 OLA plan-1 O1 0.000 OLA plan-1 O2 0.000 OLA plan-1 C2 0.000 # data_comp_PLM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PLM O2 O O 0.000 PLM C1 C C 0.000 PLM O1 O OH1 0.000 PLM HO1 H HOH1 0.000 PLM C2 C CH2 0.000 PLM H21 H HCH2 0.000 PLM H22 H HCH2 0.000 PLM C3 C CH2 0.000 PLM H31 H HCH2 0.000 PLM H32 H HCH2 0.000 PLM C4 C CH2 0.000 PLM H41 H HCH2 0.000 PLM H42 H HCH2 0.000 PLM C5 C CH2 0.000 PLM H51 H HCH2 0.000 PLM H52 H HCH2 0.000 PLM C6 C CH2 0.000 PLM H61 H HCH2 0.000 PLM H62 H HCH2 0.000 PLM C7 C CH2 0.000 PLM H71 H HCH2 0.000 PLM H72 H HCH2 0.000 PLM C8 C CH2 0.000 PLM H81 H HCH2 0.000 PLM H82 H HCH2 0.000 PLM C9 C CH2 0.000 PLM H91 H HCH2 0.000 PLM H92 H HCH2 0.000 PLM C10 C CH2 0.000 PLM H101 H HCH2 0.000 PLM H102 H HCH2 0.000 PLM C11 C CH2 0.000 PLM H111 H HCH2 0.000 PLM H112 H HCH2 0.000 PLM C12 C CH2 0.000 PLM H121 H HCH2 0.000 PLM H122 H HCH2 0.000 PLM C13 C CH2 0.000 PLM H131 H HCH2 0.000 PLM H132 H HCH2 0.000 PLM C14 C CH2 0.000 PLM H141 H HCH2 0.000 PLM H142 H HCH2 0.000 PLM C15 C CH2 0.000 PLM H151 H HCH2 0.000 PLM H152 H HCH2 0.000 PLM C16 C CH3 0.000 PLM H163 H HCH3 0.000 PLM H162 H HCH3 0.000 PLM H161 H HCH3 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type PLM O2 n/a C1 START PLM C1 O2 C2 . PLM O1 C1 HO1 . PLM HO1 O1 . . PLM C2 C1 C3 . PLM H21 C2 . . PLM H22 C2 . . PLM C3 C2 C4 . PLM H31 C3 . . PLM H32 C3 . . PLM C4 C3 C5 . PLM H41 C4 . . PLM H42 C4 . . PLM C5 C4 C6 . PLM H51 C5 . . PLM H52 C5 . . PLM C6 C5 C7 . PLM H61 C6 . . PLM H62 C6 . . PLM C7 C6 C8 . PLM H71 C7 . . PLM H72 C7 . . PLM C8 C7 C9 . PLM H81 C8 . . PLM H82 C8 . . PLM C9 C8 C10 . PLM H91 C9 . . PLM H92 C9 . . PLM C10 C9 C11 . PLM H101 C10 . . PLM H102 C10 . . PLM C11 C10 C12 . PLM H111 C11 . . PLM H112 C11 . . PLM C12 C11 C13 . PLM H121 C12 . . PLM H122 C12 . . PLM C13 C12 C14 . PLM H131 C13 . . PLM H132 C13 . . PLM C14 C13 C15 . PLM H141 C14 . . PLM H142 C14 . . PLM C15 C14 C16 . PLM H151 C15 . . PLM H152 C15 . . PLM C16 C15 H161 . PLM H163 C16 . . PLM H162 C16 . . PLM H161 C16 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd PLM C1 O2 coval 1.310 0.020 PLM O1 C1 coval 1.310 0.020 PLM HO1 O1 coval 0.980 0.020 PLM C2 C1 coval 1.510 0.020 PLM H21 C2 coval 1.090 0.020 PLM H22 C2 coval 1.090 0.020 PLM C3 C2 coval 1.524 0.020 PLM H31 C3 coval 1.090 0.020 PLM H32 C3 coval 1.090 0.020 PLM C4 C3 coval 1.524 0.020 PLM H41 C4 coval 1.090 0.020 PLM H42 C4 coval 1.090 0.020 PLM C5 C4 coval 1.524 0.020 PLM H51 C5 coval 1.090 0.020 PLM H52 C5 coval 1.090 0.020 PLM C6 C5 coval 1.524 0.020 PLM H61 C6 coval 1.090 0.020 PLM H62 C6 coval 1.090 0.020 PLM C7 C6 coval 1.524 0.020 PLM H71 C7 coval 1.090 0.020 PLM H72 C7 coval 1.090 0.020 PLM C8 C7 coval 1.524 0.020 PLM H81 C8 coval 1.090 0.020 PLM H82 C8 coval 1.090 0.020 PLM C9 C8 coval 1.524 0.020 PLM H91 C9 coval 1.090 0.020 PLM H92 C9 coval 1.090 0.020 PLM C10 C9 coval 1.524 0.020 PLM H101 C10 coval 1.090 0.020 PLM H102 C10 coval 1.090 0.020 PLM C11 C10 coval 1.524 0.020 PLM H111 C11 coval 1.090 0.020 PLM H112 C11 coval 1.090 0.020 PLM C12 C11 coval 1.524 0.020 PLM H121 C12 coval 1.090 0.020 PLM H122 C12 coval 1.090 0.020 PLM C13 C12 coval 1.524 0.020 PLM H131 C13 coval 1.090 0.020 PLM H132 C13 coval 1.090 0.020 PLM C14 C13 coval 1.524 0.020 PLM H141 C14 coval 1.090 0.020 PLM H142 C14 coval 1.090 0.020 PLM C15 C14 coval 1.524 0.020 PLM H151 C15 coval 1.090 0.020 PLM H152 C15 coval 1.090 0.020 PLM C16 C15 coval 1.524 0.020 PLM H163 C16 coval 1.090 0.020 PLM H162 C16 coval 1.090 0.020 PLM H161 C16 coval 1.090 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd PLM O2 C1 O1 119.000 3.000 PLM O2 C1 C2 120.500 3.000 PLM O1 C1 C2 120.500 3.000 PLM C1 O1 HO1 109.470 3.000 PLM C1 C2 H21 109.470 3.000 PLM C1 C2 H22 109.470 3.000 PLM C1 C2 C3 109.470 3.000 PLM H21 C2 H22 107.900 3.000 PLM H21 C2 C3 109.470 3.000 PLM H22 C2 C3 109.470 3.000 PLM C2 C3 H31 109.470 3.000 PLM C2 C3 H32 109.470 3.000 PLM C2 C3 C4 111.000 3.000 PLM H31 C3 H32 107.900 3.000 PLM H31 C3 C4 109.470 3.000 PLM H32 C3 C4 109.470 3.000 PLM C3 C4 H41 109.470 3.000 PLM C3 C4 H42 109.470 3.000 PLM C3 C4 C5 111.000 3.000 PLM H41 C4 H42 107.900 3.000 PLM H41 C4 C5 109.470 3.000 PLM H42 C4 C5 109.470 3.000 PLM C4 C5 H51 109.470 3.000 PLM C4 C5 H52 109.470 3.000 PLM C4 C5 C6 111.000 3.000 PLM H51 C5 H52 107.900 3.000 PLM H51 C5 C6 109.470 3.000 PLM H52 C5 C6 109.470 3.000 PLM C5 C6 H61 109.470 3.000 PLM C5 C6 H62 109.470 3.000 PLM C5 C6 C7 111.000 3.000 PLM H61 C6 H62 107.900 3.000 PLM H61 C6 C7 109.470 3.000 PLM H62 C6 C7 109.470 3.000 PLM C6 C7 H71 109.470 3.000 PLM C6 C7 H72 109.470 3.000 PLM C6 C7 C8 111.000 3.000 PLM H71 C7 H72 107.900 3.000 PLM H71 C7 C8 109.470 3.000 PLM H72 C7 C8 109.470 3.000 PLM C7 C8 H81 109.470 3.000 PLM C7 C8 H82 109.470 3.000 PLM C7 C8 C9 111.000 3.000 PLM H81 C8 H82 107.900 3.000 PLM H81 C8 C9 109.470 3.000 PLM H82 C8 C9 109.470 3.000 PLM C8 C9 H91 109.470 3.000 PLM C8 C9 H92 109.470 3.000 PLM C8 C9 C10 111.000 3.000 PLM H91 C9 H92 107.900 3.000 PLM H91 C9 C10 109.470 3.000 PLM H92 C9 C10 109.470 3.000 PLM C9 C10 H101 109.470 3.000 PLM C9 C10 H102 109.470 3.000 PLM C9 C10 C11 111.000 3.000 PLM H101 C10 H102 107.900 3.000 PLM H101 C10 C11 109.470 3.000 PLM H102 C10 C11 109.470 3.000 PLM C10 C11 H111 109.470 3.000 PLM C10 C11 H112 109.470 3.000 PLM C10 C11 C12 111.000 3.000 PLM H111 C11 H112 107.900 3.000 PLM H111 C11 C12 109.470 3.000 PLM H112 C11 C12 109.470 3.000 PLM C11 C12 H121 109.470 3.000 PLM C11 C12 H122 109.470 3.000 PLM C11 C12 C13 111.000 3.000 PLM H121 C12 H122 107.900 3.000 PLM H121 C12 C13 109.470 3.000 PLM H122 C12 C13 109.470 3.000 PLM C12 C13 H131 109.470 3.000 PLM C12 C13 H132 109.470 3.000 PLM C12 C13 C14 111.000 3.000 PLM H131 C13 H132 107.900 3.000 PLM H131 C13 C14 109.470 3.000 PLM H132 C13 C14 109.470 3.000 PLM C13 C14 H141 109.470 3.000 PLM C13 C14 H142 109.470 3.000 PLM C13 C14 C15 111.000 3.000 PLM H141 C14 H142 107.900 3.000 PLM H141 C14 C15 109.470 3.000 PLM H142 C14 C15 109.470 3.000 PLM C14 C15 H151 109.470 3.000 PLM C14 C15 H152 109.470 3.000 PLM C14 C15 C16 111.000 3.000 PLM H151 C15 H152 107.900 3.000 PLM H151 C15 C16 109.470 3.000 PLM H152 C15 C16 109.470 3.000 PLM C15 C16 H163 109.470 3.000 PLM C15 C16 H162 109.470 3.000 PLM C15 C16 H161 109.470 3.000 PLM H163 C16 H162 109.470 3.000 PLM H163 C16 H161 109.470 3.000 PLM H162 C16 H161 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period PLM var_1 O2 C1 O1 HO1 0.000 20.000 1 PLM var_2 O2 C1 C2 C3 125.308 20.000 3 PLM var_3 C1 C2 C3 C4 -86.123 20.000 3 PLM var_4 C2 C3 C4 C5 158.287 20.000 3 PLM var_5 C3 C4 C5 C6 132.696 20.000 3 PLM var_6 C4 C5 C6 C7 47.309 20.000 3 PLM var_7 C5 C6 C7 C8 168.527 20.000 3 PLM var_8 C6 C7 C8 C9 174.740 20.000 3 PLM var_9 C7 C8 C9 C10 -174.930 20.000 3 PLM var_10 C8 C9 C10 C11 -178.457 20.000 3 PLM var_11 C9 C10 C11 C12 -67.895 20.000 3 PLM var_12 C10 C11 C12 C13 -142.481 20.000 3 PLM var_13 C11 C12 C13 C14 -167.660 20.000 3 PLM var_14 C12 C13 C14 C15 -120.490 20.000 3 PLM var_15 C13 C14 C15 C16 -147.930 20.000 3 PLM var_16 C14 C15 C16 H161 0.000 20.000 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd PLM plan-1 C1 0.020 PLM plan-1 O1 0.020 PLM plan-1 O2 0.020 PLM plan-1 C2 0.020 # data_comp_5GP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 5GP O6 O O 0.000 5GP C6 C CR6 0.000 5GP C5 C CR6 0.000 5GP C4 C CR6 0.000 5GP N3 N NR16 0.000 5GP C2 C CR6 0.000 5GP N2 N NH2 0.000 5GP HN22 H HNH2 0.000 5GP HN21 H HNH2 0.000 5GP N1 N NR16 0.000 5GP HN1 H HNR6 0.000 5GP N7 N NR5 0.000 5GP C8 C CR15 0.000 5GP H8 H HCR5 0.000 5GP N9 N NR5 0.000 5GP C1* C CH1 0.000 5GP H1* H HCH1 0.000 5GP C2* C CH1 0.000 5GP H2* H HCH1 0.000 5GP O2* O OH1 0.000 5GP HO2* H HOH1 0.000 5GP C3* C CH1 0.000 5GP H3* H HCH1 0.000 5GP O3* O OH1 0.000 5GP HO3* H HOH1 0.000 5GP O4* O O2 0.000 5GP C4* C CH1 0.000 5GP H4* H HCH1 0.000 5GP C5* C CH2 0.000 5GP H5*1 H HCH2 0.000 5GP H5*2 H HCH2 0.000 5GP O5* O O2 0.000 5GP P P P 0.000 5GP O1P O OP 0.000 5GP O2P O OH1 0.000 5GP HOP2 H HOH1 0.000 5GP O3P O OH1 0.000 5GP HOP3 H HOH1 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type 5GP O6 n/a C6 START 5GP C6 O6 C5 . 5GP C5 C6 N7 . 5GP C4 C5 N3 . 5GP N3 C4 C2 . 5GP C2 N3 N1 . 5GP N2 C2 HN21 . 5GP HN22 N2 . . 5GP HN21 N2 . . 5GP N1 C2 HN1 . 5GP HN1 N1 . . 5GP N7 C5 C8 . 5GP C8 N7 N9 . 5GP H8 C8 . . 5GP N9 C8 C1* . 5GP C1* N9 O4* . 5GP H1* C1* . . 5GP C2* C1* C3* . 5GP H2* C2* . . 5GP O2* C2* HO2* . 5GP HO2* O2* . . 5GP C3* C2* O3* . 5GP H3* C3* . . 5GP O3* C3* HO3* . 5GP HO3* O3* . . 5GP O4* C1* C4* . 5GP C4* O4* C5* . 5GP H4* C4* . . 5GP C5* C4* O5* . 5GP H5*1 C5* . . 5GP H5*2 C5* . . 5GP O5* C5* P . 5GP P O5* O3P . 5GP O1P P . . 5GP O2P P HOP2 . 5GP HOP2 O2P . . 5GP O3P P HOP3 . 5GP HOP3 O3P . END 5GP C4* C3* . ADD 5GP N9 C4 . ADD 5GP C6 N1 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd 5GP C6 O6 coval 1.230 0.020 5GP C6 N1 coval 1.380 0.020 5GP C5 C6 coval 1.390 0.020 5GP C4 C5 coval 1.390 0.020 5GP N3 C4 coval 1.380 0.020 5GP C2 N3 coval 1.380 0.020 5GP N2 C2 coval 1.330 0.020 5GP HN22 N2 coval 1.015 0.020 5GP HN21 N2 coval 1.015 0.020 5GP N1 C2 coval 1.380 0.020 5GP HN1 N1 coval 1.040 0.020 5GP N7 C5 coval 1.350 0.020 5GP C8 N7 coval 1.370 0.020 5GP H8 C8 coval 1.090 0.020 5GP N9 C8 coval 1.370 0.020 5GP N9 C4 coval 1.350 0.020 5GP C1* N9 coval 1.475 0.020 5GP H1* C1* coval 1.090 0.020 5GP C2* C1* coval 1.524 0.020 5GP H2* C2* coval 1.090 0.020 5GP O2* C2* coval 1.410 0.020 5GP HO2* O2* coval 0.980 0.020 5GP C3* C2* coval 1.524 0.020 5GP H3* C3* coval 1.090 0.020 5GP O3* C3* coval 1.410 0.020 5GP HO3* O3* coval 0.980 0.020 5GP O4* C1* coval 1.410 0.020 5GP C4* O4* coval 1.410 0.020 5GP C4* C3* coval 1.524 0.020 5GP H4* C4* coval 1.090 0.020 5GP C5* C4* coval 1.524 0.020 5GP H5*1 C5* coval 1.090 0.020 5GP H5*2 C5* coval 1.090 0.020 5GP O5* C5* coval 1.410 0.020 5GP P O5* coval 1.610 0.020 5GP O1P P coval 1.480 0.020 5GP O2P P coval 1.480 0.020 5GP HOP2 O2P coval 0.980 0.020 5GP O3P P coval 1.480 0.020 5GP HOP3 O3P coval 0.980 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd 5GP O6 C6 C5 120.000 3.000 5GP O6 C6 N1 120.000 3.000 5GP C5 C6 N1 120.000 3.000 5GP C6 C5 C4 120.000 3.000 5GP C6 C5 N7 132.000 3.000 5GP C4 C5 N7 132.000 3.000 5GP C5 C4 N3 120.000 3.000 5GP C5 C4 N9 132.000 3.000 5GP N3 C4 N9 120.000 3.000 5GP C4 N3 C2 120.000 3.000 5GP N3 C2 N2 120.000 3.000 5GP N3 C2 N1 120.000 3.000 5GP N2 C2 N1 120.000 3.000 5GP C2 N2 HN22 120.000 3.000 5GP C2 N2 HN21 120.000 3.000 5GP HN22 N2 HN21 120.000 3.000 5GP C2 N1 HN1 120.000 3.000 5GP C2 N1 C6 120.000 3.000 5GP HN1 N1 C6 120.000 3.000 5GP C5 N7 C8 108.000 3.000 5GP N7 C8 H8 126.000 3.000 5GP N7 C8 N9 108.000 3.000 5GP H8 C8 N9 126.000 3.000 5GP C8 N9 C1* 126.000 3.000 5GP C8 N9 C4 108.000 3.000 5GP C1* N9 C4 108.000 3.000 5GP N9 C1* H1* 109.470 3.000 5GP N9 C1* C2* 109.470 3.000 5GP N9 C1* O4* 109.470 3.000 5GP H1* C1* C2* 108.340 3.000 5GP H1* C1* O4* 109.470 3.000 5GP C2* C1* O4* 109.470 3.000 5GP C1* C2* H2* 108.340 3.000 5GP C1* C2* O2* 109.470 3.000 5GP C1* C2* C3* 111.000 3.000 5GP H2* C2* O2* 109.470 3.000 5GP H2* C2* C3* 108.340 3.000 5GP O2* C2* C3* 109.470 3.000 5GP C2* O2* HO2* 109.470 3.000 5GP C2* C3* H3* 108.340 3.000 5GP C2* C3* O3* 109.470 3.000 5GP C2* C3* C4* 111.000 3.000 5GP H3* C3* O3* 109.470 3.000 5GP H3* C3* C4* 108.340 3.000 5GP O3* C3* C4* 109.470 3.000 5GP C3* O3* HO3* 109.470 3.000 5GP C1* O4* C4* 111.800 3.000 5GP O4* C4* H4* 109.470 3.000 5GP O4* C4* C5* 109.470 3.000 5GP O4* C4* C3* 109.470 3.000 5GP H4* C4* C5* 108.340 3.000 5GP H4* C4* C3* 108.340 3.000 5GP C5* C4* C3* 111.000 3.000 5GP C4* C5* H5*1 109.470 3.000 5GP C4* C5* H5*2 109.470 3.000 5GP C4* C5* O5* 109.470 3.000 5GP H5*1 C5* H5*2 107.900 3.000 5GP H5*1 C5* O5* 109.470 3.000 5GP H5*2 C5* O5* 109.470 3.000 5GP C5* O5* P 120.500 3.000 5GP O5* P O1P 108.200 3.000 5GP O5* P O2P 109.500 3.000 5GP O5* P O3P 109.500 3.000 5GP O1P P O2P 109.500 3.000 5GP O1P P O3P 109.500 3.000 5GP O2P P O3P 109.500 3.000 5GP P O2P HOP2 120.000 3.000 5GP P O3P HOP3 120.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period 5GP CONST_1 O6 C6 C5 N7 0.000 0.000 0 5GP CONST_2 C6 C5 C4 N3 0.000 0.000 0 5GP CONST_3 C6 C5 C4 N9 180.000 0.000 0 5GP CONST_4 C5 C4 N3 C2 0.000 0.000 0 5GP CONST_5 C4 N3 C2 N1 0.000 0.000 0 5GP var_1 N3 C2 N2 HN21 0.000 20.000 1 5GP CONST_6 N3 C2 N1 C6 0.000 0.000 0 5GP var_2 C6 C5 N7 C8 176.128 20.000 1 5GP CONST_7 C5 N7 C8 N9 0.000 0.000 0 5GP CONST_8 N7 C8 N9 C1* 180.000 0.000 0 5GP CONST_9 N7 C8 N9 C4 0.000 0.000 0 5GP var_3 C8 N9 C1* O4* 29.440 20.000 1 5GP var_4 N9 C1* C2* C3* 84.478 20.000 3 5GP var_5 C1* C2* O2* HO2* 0.000 20.000 1 5GP var_6 C1* C2* C3* O3* 154.522 20.000 3 5GP var_7 C1* C2* C3* C4* 33.532 20.000 3 5GP var_8 C2* C3* O3* HO3* 0.000 20.000 1 5GP var_9 N9 C1* O4* C4* -98.459 20.000 1 5GP var_10 C1* O4* C4* C5* 128.256 20.000 1 5GP var_11 C1* O4* C4* C3* 4.327 20.000 1 5GP var_12 O4* C4* C5* O5* 153.900 20.000 3 5GP var_13 C4* C5* O5* P 176.825 20.000 1 5GP var_14 C5* O5* P O3P 18.326 20.000 1 5GP var_15 O5* P O2P HOP2 0.000 20.000 1 5GP var_16 O5* P O3P HOP3 0.000 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign 5GP chir_01 C4* C5* O4* C3* negativ 5GP chir_02 C3* C4* O3* C2* negativ 5GP chir_03 C2* C3* O2* C1* negativ 5GP chir_04 C1* O4* C2* N9 positiv loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd 5GP plan-1 C5 0.020 5GP plan-1 N7 0.020 5GP plan-1 C6 0.020 5GP plan-1 C4 0.020 5GP plan-1 N1 0.020 5GP plan-1 C2 0.020 5GP plan-1 N3 0.020 5GP plan-1 N2 0.020 5GP plan-1 O6 0.020 # data_comp_MTX # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MTX OE1 O O 0.000 MTX CD C C 0.000 MTX OE2 O OH1 0.000 MTX HOE2 H HOH1 0.000 MTX CG C CH2 0.000 MTX HG1 H HCH2 0.000 MTX HG2 H HCH2 0.000 MTX CB C CH2 0.000 MTX HB1 H HCH2 0.000 MTX HB2 H HCH2 0.000 MTX CA C CH1 0.000 MTX HA H HCH1 0.000 MTX CT C C 0.000 MTX O2 O OH1 0.000 MTX HO2 H HOH1 0.000 MTX O1 O O 0.000 MTX N N NH1 0.000 MTX HN H HNH1 0.000 MTX C C C 0.000 MTX O O O 0.000 MTX C11 C CR6 0.000 MTX C12 C CR16 0.000 MTX H12 H HCR6 0.000 MTX C13 C CR16 0.000 MTX H13 H HCR6 0.000 MTX C14 C CR6 0.000 MTX C15 C CR16 0.000 MTX H15 H HCR6 0.000 MTX C16 C CR16 0.000 MTX H16 H HCR6 0.000 MTX N10 N N 0.000 MTX CM C CH3 0.000 MTX HM3 H HCH3 0.000 MTX HM2 H HCH3 0.000 MTX HM1 H HCH3 0.000 MTX C9 C CH2 0.000 MTX H91 H HCH2 0.000 MTX H92 H HCH2 0.000 MTX C6 C CR6 0.000 MTX C7 C CR16 0.000 MTX H7 H HCR6 0.000 MTX N8 N NR16 0.000 MTX C8A C CR66 0.000 MTX C4A C CR66 0.000 MTX N5 N NR16 0.000 MTX C4 C CR6 0.000 MTX NA4 N NH2 0.000 MTX HN42 H HNH2 0.000 MTX HN41 H HNH2 0.000 MTX N3 N NR16 0.000 MTX C2 C CR6 0.000 MTX N1 N NR16 0.000 MTX NA2 N NH2 0.000 MTX HN22 H HNH2 0.000 MTX HN21 H HNH2 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type MTX OE1 n/a CD START MTX CD OE1 CG . MTX OE2 CD HOE2 . MTX HOE2 OE2 . . MTX CG CD CB . MTX HG1 CG . . MTX HG2 CG . . MTX CB CG CA . MTX HB1 CB . . MTX HB2 CB . . MTX CA CB N . MTX HA CA . . MTX CT CA O1 . MTX O2 CT HO2 . MTX HO2 O2 . . MTX O1 CT . . MTX N CA C . MTX HN N . . MTX C N C11 . MTX O C . . MTX C11 C C12 . MTX C12 C11 C13 . MTX H12 C12 . . MTX C13 C12 C14 . MTX H13 C13 . . MTX C14 C13 N10 . MTX C15 C14 C16 . MTX H15 C15 . . MTX C16 C15 H16 . MTX H16 C16 . . MTX N10 C14 C9 . MTX CM N10 HM1 . MTX HM3 CM . . MTX HM2 CM . . MTX HM1 CM . . MTX C9 N10 C6 . MTX H91 C9 . . MTX H92 C9 . . MTX C6 C9 C7 . MTX C7 C6 N8 . MTX H7 C7 . . MTX N8 C7 C8A . MTX C8A N8 C4A . MTX C4A C8A C4 . MTX N5 C4A . . MTX C4 C4A N3 . MTX NA4 C4 HN41 . MTX HN42 NA4 . . MTX HN41 NA4 . . MTX N3 C4 C2 . MTX C2 N3 NA2 . MTX N1 C2 . . MTX NA2 C2 HN21 . MTX HN22 NA2 . . MTX HN21 NA2 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd MTX CD OE1 coval 1.410 0.020 MTX OE2 CD coval 1.310 0.020 MTX HOE2 OE2 coval 0.980 0.020 MTX CG CD coval 1.510 0.020 MTX HG1 CG coval 1.090 0.020 MTX HG2 CG coval 1.090 0.020 MTX CB CG coval 1.524 0.020 MTX HB1 CB coval 1.090 0.020 MTX HB2 CB coval 1.090 0.020 MTX CA CB coval 1.524 0.020 MTX HA CA coval 1.090 0.020 MTX CT CA coval 1.500 0.020 MTX O2 CT coval 1.310 0.020 MTX HO2 O2 coval 0.980 0.020 MTX O1 CT coval 1.410 0.020 MTX N CA coval 1.450 0.020 MTX HN N coval 1.010 0.020 MTX C N coval 1.330 0.020 MTX O C coval 1.410 0.020 MTX C11 C coval 1.500 0.020 MTX C11 C16 coval 1.390 0.020 MTX C12 C11 coval 1.390 0.020 MTX H12 C12 coval 1.090 0.020 MTX C13 C12 coval 1.390 0.020 MTX H13 C13 coval 1.090 0.020 MTX C14 C13 coval 1.390 0.020 MTX C15 C14 coval 1.390 0.020 MTX H15 C15 coval 1.090 0.020 MTX C16 C15 coval 1.390 0.020 MTX H16 C16 coval 1.090 0.020 MTX N10 C14 coval 1.420 0.020 MTX CM N10 coval 1.470 0.020 MTX HM3 CM coval 1.090 0.020 MTX HM2 CM coval 1.090 0.020 MTX HM1 CM coval 1.090 0.020 MTX C9 N10 coval 1.450 0.020 MTX H91 C9 coval 1.090 0.020 MTX H92 C9 coval 1.090 0.020 MTX C6 C9 coval 1.511 0.020 MTX C7 C6 coval 1.390 0.020 MTX H7 C7 coval 1.090 0.020 MTX N8 C7 coval 1.380 0.020 MTX C8A N8 coval 1.380 0.020 MTX C4A C8A coval 1.390 0.020 MTX N5 C4A coval 1.380 0.020 MTX N5 C6 coval 1.380 0.020 MTX C4 C4A coval 1.390 0.020 MTX NA4 C4 coval 1.330 0.020 MTX HN42 NA4 coval 1.015 0.020 MTX HN41 NA4 coval 1.015 0.020 MTX N3 C4 coval 1.380 0.020 MTX C2 N3 coval 1.380 0.020 MTX N1 C2 coval 1.380 0.020 MTX N1 C8A coval 1.380 0.020 MTX NA2 C2 coval 1.330 0.020 MTX HN22 NA2 coval 1.015 0.020 MTX HN21 NA2 coval 1.015 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd MTX OE1 CD OE2 119.000 3.000 MTX OE1 CD CG 120.500 3.000 MTX OE2 CD CG 120.500 3.000 MTX CD OE2 HOE2 109.470 3.000 MTX CD CG HG1 109.470 3.000 MTX CD CG HG2 109.470 3.000 MTX CD CG CB 109.470 3.000 MTX HG1 CG HG2 107.900 3.000 MTX HG1 CG CB 109.470 3.000 MTX HG2 CG CB 109.470 3.000 MTX CG CB HB1 109.470 3.000 MTX CG CB HB2 109.470 3.000 MTX CG CB CA 111.000 3.000 MTX HB1 CB HB2 107.900 3.000 MTX HB1 CB CA 109.470 3.000 MTX HB2 CB CA 109.470 3.000 MTX CB CA HA 108.340 3.000 MTX CB CA CT 109.470 3.000 MTX CB CA N 110.000 3.000 MTX HA CA CT 108.810 3.000 MTX HA CA N 108.550 3.000 MTX CT CA N 111.600 3.000 MTX CA CT O2 120.000 3.000 MTX CA CT O1 120.500 3.000 MTX O2 CT O1 119.000 3.000 MTX CT O2 HO2 109.470 3.000 MTX CA N HN 118.500 3.000 MTX CA N C 121.500 3.000 MTX HN N C 120.000 3.000 MTX N C O 123.000 3.000 MTX N C C11 120.000 3.000 MTX O C C11 120.500 3.000 MTX C C11 C12 120.000 3.000 MTX C C11 C16 120.000 3.000 MTX C12 C11 C16 120.000 3.000 MTX C11 C12 H12 120.000 3.000 MTX C11 C12 C13 120.000 3.000 MTX H12 C12 C13 120.000 3.000 MTX C12 C13 H13 120.000 3.000 MTX C12 C13 C14 120.000 3.000 MTX H13 C13 C14 120.000 3.000 MTX C13 C14 C15 120.000 3.000 MTX C13 C14 N10 120.000 3.000 MTX C15 C14 N10 120.000 3.000 MTX C14 C15 H15 120.000 3.000 MTX C14 C15 C16 120.000 3.000 MTX H15 C15 C16 120.000 3.000 MTX C15 C16 H16 120.000 3.000 MTX C15 C16 C11 120.000 3.000 MTX H16 C16 C11 120.000 3.000 MTX C14 N10 CM 120.000 3.000 MTX C14 N10 C9 120.000 3.000 MTX CM N10 C9 120.000 3.000 MTX N10 CM HM3 109.470 3.000 MTX N10 CM HM2 109.470 3.000 MTX N10 CM HM1 109.470 3.000 MTX HM3 CM HM2 109.470 3.000 MTX HM3 CM HM1 109.470 3.000 MTX HM2 CM HM1 109.470 3.000 MTX N10 C9 H91 109.470 3.000 MTX N10 C9 H92 109.470 3.000 MTX N10 C9 C6 109.470 3.000 MTX H91 C9 H92 107.900 3.000 MTX H91 C9 C6 109.470 3.000 MTX H92 C9 C6 109.470 3.000 MTX C9 C6 C7 120.000 3.000 MTX C9 C6 N5 120.000 3.000 MTX C7 C6 N5 120.000 3.000 MTX C6 C7 H7 120.000 3.000 MTX C6 C7 N8 120.000 3.000 MTX H7 C7 N8 120.000 3.000 MTX C7 N8 C8A 120.000 3.000 MTX N8 C8A C4A 120.000 3.000 MTX N8 C8A N1 120.000 3.000 MTX C4A C8A N1 120.000 3.000 MTX C8A C4A N5 120.000 3.000 MTX C8A C4A C4 120.000 3.000 MTX N5 C4A C4 120.000 3.000 MTX C4A N5 C6 120.000 3.000 MTX C4A C4 NA4 120.000 3.000 MTX C4A C4 N3 120.000 3.000 MTX NA4 C4 N3 120.000 3.000 MTX C4 NA4 HN42 120.000 3.000 MTX C4 NA4 HN41 120.000 3.000 MTX HN42 NA4 HN41 120.000 3.000 MTX C4 N3 C2 120.000 3.000 MTX N3 C2 N1 120.000 3.000 MTX N3 C2 NA2 120.000 3.000 MTX N1 C2 NA2 120.000 3.000 MTX C2 N1 C8A 120.000 3.000 MTX C2 NA2 HN22 120.000 3.000 MTX C2 NA2 HN21 120.000 3.000 MTX HN22 NA2 HN21 120.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period MTX var_1 OE1 CD OE2 HOE2 0.000 20.000 1 MTX var_2 OE1 CD CG CB 163.053 20.000 3 MTX var_3 CD CG CB CA -59.419 20.000 3 MTX var_4 CG CB CA N -78.521 20.000 3 MTX var_5 CB CA CT O1 101.100 20.000 3 MTX var_6 CA CT O2 HO2 0.000 20.000 1 MTX var_7 CB CA N C 117.092 20.000 3 MTX var_8 CA N C C11 180.000 20.000 1 MTX var_9 N C C11 C12 162.912 20.000 1 MTX var_10 N C C11 C16 -35.690 20.000 1 MTX CONST_2 C C11 C12 C13 180.000 0.000 0 MTX CONST_3 C11 C12 C13 C14 0.000 0.000 0 MTX CONST_4 C12 C13 C14 N10 180.000 0.000 0 MTX CONST_5 C13 C14 C15 C16 0.000 0.000 0 MTX CONST_6 C14 C15 C16 C11 0.000 0.000 0 MTX var_11 C13 C14 N10 C9 -178.178 20.000 1 MTX var_12 C14 N10 CM HM1 0.000 20.000 1 MTX var_13 C14 N10 C9 C6 55.084 20.000 1 MTX var_14 N10 C9 C6 C7 28.433 20.000 2 MTX var_15 N10 C9 C6 N5 -162.159 20.000 2 MTX CONST_7 C9 C6 C7 N8 180.000 0.000 0 MTX CONST_8 C6 C7 N8 C8A 0.000 0.000 0 MTX CONST_9 C7 N8 C8A C4A 0.000 0.000 0 MTX CONST_10 C7 N8 C8A N1 180.000 0.000 0 MTX CONST_11 N8 C8A C4A C4 174.591 0.000 0 MTX CONST_12 C8A C4A N5 C6 0.000 0.000 0 MTX CONST_13 C8A C4A C4 N3 0.000 0.000 0 MTX var_16 C4A C4 NA4 HN41 0.000 20.000 1 MTX CONST_14 C4A C4 N3 C2 0.000 0.000 0 MTX CONST_15 C4 N3 C2 NA2 180.000 0.000 0 MTX CONST_16 N3 C2 N1 C8A 0.000 0.000 0 MTX var_17 N3 C2 NA2 HN21 0.000 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign MTX chir_01 CA N CT CB positiv loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd MTX plan-1 C2 0.020 MTX plan-1 N1 0.020 MTX plan-1 NA2 0.020 MTX plan-1 N3 0.020 MTX plan-1 C4 0.020 MTX plan-1 C4A 0.020 MTX plan-1 N5 0.020 MTX plan-1 C6 0.020 MTX plan-1 C7 0.020 MTX plan-1 N8 0.020 MTX plan-1 C8A 0.020 MTX plan-1 C9 0.020 MTX plan-2 C14 0.020 MTX plan-2 N10 0.020 MTX plan-2 C13 0.020 MTX plan-2 C12 0.020 MTX plan-2 C11 0.020 MTX plan-2 C15 0.020 MTX plan-2 C 0.020 MTX plan-3 CD 0.020 MTX plan-3 CG 0.020 MTX plan-3 OE1 0.020 MTX plan-3 OE2 0.020 MTX plan-4 C 0.020 MTX plan-4 C11 0.020 MTX plan-4 O 0.020 MTX plan-4 N 0.020 MTX plan-5 CT 0.020 MTX plan-5 CA 0.020 MTX plan-5 O1 0.020 MTX plan-5 O2 0.020 # data_comp_RTL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge RTL O1 O OH1 0.000 RTL HO1 H HOH1 0.000 RTL C15 C CH2 0.000 RTL H151 H HCH2 0.000 RTL H152 H HCH2 0.000 RTL C14 C C1 0.000 RTL H14 H HC1 0.000 RTL C13 C C 0.000 RTL C20 C CH3 0.000 RTL H203 H HCH3 0.000 RTL H202 H HCH3 0.000 RTL H201 H HCH3 0.000 RTL C12 C C1 0.000 RTL H12 H HC1 0.000 RTL C11 C C1 0.000 RTL H11 H HC1 0.000 RTL C10 C C1 0.000 RTL H10 H HC1 0.000 RTL C9 C C 0.000 RTL C19 C CH3 0.000 RTL H193 H HCH3 0.000 RTL H192 H HCH3 0.000 RTL H191 H HCH3 0.000 RTL C8 C C1 0.000 RTL H8 H HC1 0.000 RTL C7 C C1 0.000 RTL H7 H HC1 0.000 RTL C6 C C 0.000 RTL C5 C C 0.000 RTL C18 C CH3 0.000 RTL H183 H HCH3 0.000 RTL H182 H HCH3 0.000 RTL H181 H HCH3 0.000 RTL C4 C CH2 0.000 RTL H41 H HCH2 0.000 RTL H42 H HCH2 0.000 RTL C3 C CH2 0.000 RTL H31 H HCH2 0.000 RTL H32 H HCH2 0.000 RTL C2 C CH2 0.000 RTL H21 H HCH2 0.000 RTL H22 H HCH2 0.000 RTL C1 C CT 0.000 RTL C17 C CH3 0.000 RTL H173 H HCH3 0.000 RTL H172 H HCH3 0.000 RTL H171 H HCH3 0.000 RTL C16 C CH3 0.000 RTL H163 H HCH3 0.000 RTL H162 H HCH3 0.000 RTL H161 H HCH3 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type RTL O1 n/a C15 START RTL HO1 O1 . . RTL C15 O1 C14 . RTL H151 C15 . . RTL H152 C15 . . RTL C14 C15 C13 . RTL H14 C14 . . RTL C13 C14 C12 . RTL C20 C13 H201 . RTL H203 C20 . . RTL H202 C20 . . RTL H201 C20 . . RTL C12 C13 C11 . RTL H12 C12 . . RTL C11 C12 C10 . RTL H11 C11 . . RTL C10 C11 C9 . RTL H10 C10 . . RTL C9 C10 C8 . RTL C19 C9 H191 . RTL H193 C19 . . RTL H192 C19 . . RTL H191 C19 . . RTL C8 C9 C7 . RTL H8 C8 . . RTL C7 C8 C6 . RTL H7 C7 . . RTL C6 C7 C5 . RTL C5 C6 C4 . RTL C18 C5 H181 . RTL H183 C18 . . RTL H182 C18 . . RTL H181 C18 . . RTL C4 C5 C3 . RTL H41 C4 . . RTL H42 C4 . . RTL C3 C4 C2 . RTL H31 C3 . . RTL H32 C3 . . RTL C2 C3 C1 . RTL H21 C2 . . RTL H22 C2 . . RTL C1 C2 C16 . RTL C17 C1 H171 . RTL H173 C17 . . RTL H172 C17 . . RTL H171 C17 . . RTL C16 C1 H161 . RTL H163 C16 . . RTL H162 C16 . . RTL H161 C16 . END RTL C1 C6 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd RTL HO1 O1 coval 0.980 0.020 RTL C15 O1 coval 1.410 0.020 RTL H151 C15 coval 1.090 0.020 RTL H152 C15 coval 1.090 0.020 RTL C14 C15 coval 1.510 0.020 RTL H14 C14 coval 1.090 0.020 RTL C13 C14 coval 1.470 0.020 RTL C20 C13 coval 1.500 0.020 RTL H203 C20 coval 1.090 0.020 RTL H202 C20 coval 1.090 0.020 RTL H201 C20 coval 1.090 0.020 RTL C12 C13 coval 1.470 0.020 RTL H12 C12 coval 1.090 0.020 RTL C11 C12 coval 1.470 0.020 RTL H11 C11 coval 1.090 0.020 RTL C10 C11 coval 1.470 0.020 RTL H10 C10 coval 1.090 0.020 RTL C9 C10 coval 1.470 0.020 RTL C19 C9 coval 1.500 0.020 RTL H193 C19 coval 1.090 0.020 RTL H192 C19 coval 1.090 0.020 RTL H191 C19 coval 1.090 0.020 RTL C8 C9 coval 1.470 0.020 RTL H8 C8 coval 1.090 0.020 RTL C7 C8 coval 1.470 0.020 RTL H7 C7 coval 1.090 0.020 RTL C6 C7 coval 1.470 0.020 RTL C5 C6 coval 1.390 0.020 RTL C18 C5 coval 1.500 0.020 RTL H183 C18 coval 1.090 0.020 RTL H182 C18 coval 1.090 0.020 RTL H181 C18 coval 1.090 0.020 RTL C4 C5 coval 1.510 0.020 RTL H41 C4 coval 1.090 0.020 RTL H42 C4 coval 1.090 0.020 RTL C3 C4 coval 1.524 0.020 RTL H31 C3 coval 1.090 0.020 RTL H32 C3 coval 1.090 0.020 RTL C2 C3 coval 1.524 0.020 RTL H21 C2 coval 1.090 0.020 RTL H22 C2 coval 1.090 0.020 RTL C1 C2 coval 1.524 0.020 RTL C1 C6 coval 1.520 0.020 RTL C17 C1 coval 1.524 0.020 RTL H173 C17 coval 1.090 0.020 RTL H172 C17 coval 1.090 0.020 RTL H171 C17 coval 1.090 0.020 RTL C16 C1 coval 1.524 0.020 RTL H163 C16 coval 1.090 0.020 RTL H162 C16 coval 1.090 0.020 RTL H161 C16 coval 1.090 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd RTL HO1 O1 C15 109.470 3.000 RTL O1 C15 H151 109.470 3.000 RTL O1 C15 H152 109.470 3.000 RTL O1 C15 C14 109.500 3.000 RTL H151 C15 H152 107.900 3.000 RTL H151 C15 C14 109.470 3.000 RTL H152 C15 C14 109.470 3.000 RTL C15 C14 H14 120.000 3.000 RTL C15 C14 C13 120.500 3.000 RTL H14 C14 C13 120.000 3.000 RTL C14 C13 C20 120.000 3.000 RTL C14 C13 C12 120.000 3.000 RTL C20 C13 C12 120.000 3.000 RTL C13 C20 H203 109.470 3.000 RTL C13 C20 H202 109.470 3.000 RTL C13 C20 H201 109.470 3.000 RTL H203 C20 H202 109.470 3.000 RTL H203 C20 H201 109.470 3.000 RTL H202 C20 H201 109.470 3.000 RTL C13 C12 H12 120.000 3.000 RTL C13 C12 C11 120.000 3.000 RTL H12 C12 C11 120.000 3.000 RTL C12 C11 H11 120.000 3.000 RTL C12 C11 C10 120.000 3.000 RTL H11 C11 C10 120.000 3.000 RTL C11 C10 H10 120.000 3.000 RTL C11 C10 C9 120.000 3.000 RTL H10 C10 C9 120.000 3.000 RTL C10 C9 C19 120.000 3.000 RTL C10 C9 C8 120.000 3.000 RTL C19 C9 C8 120.000 3.000 RTL C9 C19 H193 109.470 3.000 RTL C9 C19 H192 109.470 3.000 RTL C9 C19 H191 109.470 3.000 RTL H193 C19 H192 109.470 3.000 RTL H193 C19 H191 109.470 3.000 RTL H192 C19 H191 109.470 3.000 RTL C9 C8 H8 120.000 3.000 RTL C9 C8 C7 120.000 3.000 RTL H8 C8 C7 120.000 3.000 RTL C8 C7 H7 120.000 3.000 RTL C8 C7 C6 120.000 3.000 RTL H7 C7 C6 120.000 3.000 RTL C7 C6 C5 120.000 3.000 RTL C7 C6 C1 120.000 3.000 RTL C5 C6 C1 120.000 3.000 RTL C6 C5 C18 120.000 3.000 RTL C6 C5 C4 120.000 3.000 RTL C18 C5 C4 120.000 3.000 RTL C5 C18 H183 109.470 3.000 RTL C5 C18 H182 109.470 3.000 RTL C5 C18 H181 109.470 3.000 RTL H183 C18 H182 109.470 3.000 RTL H183 C18 H181 109.470 3.000 RTL H182 C18 H181 109.470 3.000 RTL C5 C4 H41 109.470 3.000 RTL C5 C4 H42 109.470 3.000 RTL C5 C4 C3 109.470 3.000 RTL H41 C4 H42 107.900 3.000 RTL H41 C4 C3 109.470 3.000 RTL H42 C4 C3 109.470 3.000 RTL C4 C3 H31 109.470 3.000 RTL C4 C3 H32 109.470 3.000 RTL C4 C3 C2 111.000 3.000 RTL H31 C3 H32 107.900 3.000 RTL H31 C3 C2 109.470 3.000 RTL H32 C3 C2 109.470 3.000 RTL C3 C2 H21 109.470 3.000 RTL C3 C2 H22 109.470 3.000 RTL C3 C2 C1 111.000 3.000 RTL H21 C2 H22 107.900 3.000 RTL H21 C2 C1 109.470 3.000 RTL H22 C2 C1 109.470 3.000 RTL C2 C1 C17 111.000 3.000 RTL C2 C1 C16 111.000 3.000 RTL C2 C1 C6 109.470 3.000 RTL C17 C1 C16 111.000 3.000 RTL C17 C1 C6 109.470 3.000 RTL C16 C1 C6 109.470 3.000 RTL C1 C17 H173 109.470 3.000 RTL C1 C17 H172 109.470 3.000 RTL C1 C17 H171 109.470 3.000 RTL H173 C17 H172 109.470 3.000 RTL H173 C17 H171 109.470 3.000 RTL H172 C17 H171 109.470 3.000 RTL C1 C16 H163 109.470 3.000 RTL C1 C16 H162 109.470 3.000 RTL C1 C16 H161 109.470 3.000 RTL H163 C16 H162 109.470 3.000 RTL H163 C16 H161 109.470 3.000 RTL H162 C16 H161 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period RTL var_1 O1 C15 C14 C13 -179.424 20.000 1 RTL var_2 C15 C14 C13 C12 -179.443 20.000 1 RTL var_3 C14 C13 C20 H201 60.000 20.000 1 RTL var_4 C14 C13 C12 C11 178.349 20.000 1 RTL var_5 C13 C12 C11 C10 177.659 20.000 1 RTL var_6 C12 C11 C10 C9 177.355 20.000 1 RTL var_7 C11 C10 C9 C8 176.712 20.000 1 RTL var_8 C10 C9 C19 H191 60.000 20.000 1 RTL var_9 C10 C9 C8 C7 178.663 20.000 1 RTL var_10 C9 C8 C7 C6 -179.914 20.000 1 RTL var_11 C8 C7 C6 C5 62.165 20.000 1 RTL var_12 C8 C7 C6 C1 -124.313 20.000 1 RTL var_13 C7 C6 C5 C4 172.435 20.000 1 RTL var_14 C6 C5 C18 H181 60.000 20.000 1 RTL var_15 C6 C5 C4 C3 20.990 20.000 3 RTL var_16 C5 C4 C3 C2 -50.871 20.000 3 RTL var_17 C4 C3 C2 C1 61.826 20.000 3 RTL var_18 C3 C2 C1 C16 -159.370 20.000 1 RTL var_19 C3 C2 C1 C6 -37.565 20.000 1 RTL var_20 C2 C1 C17 H171 60.000 20.000 1 RTL var_21 C2 C1 C16 H161 60.000 20.000 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd RTL plan-1 C5 0.020 RTL plan-1 C4 0.020 RTL plan-1 C6 0.020 RTL plan-1 C18 0.020 RTL plan-2 C6 0.020 RTL plan-2 C1 0.020 RTL plan-2 C5 0.020 RTL plan-2 C7 0.020 RTL plan-3 C9 0.020 RTL plan-3 C8 0.020 RTL plan-3 C10 0.020 RTL plan-3 C19 0.020 RTL plan-4 C13 0.020 RTL plan-4 C12 0.020 RTL plan-4 C14 0.020 RTL plan-4 C20 0.020 # data_comp_2GP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 2GP O6 O O 0.000 2GP C6 C CR6 0.000 2GP C5 C CR56 0.000 2GP C4 C CR56 0.000 2GP N3 N NR16 0.000 2GP C2 C CR6 0.000 2GP N2 N NH2 0.000 2GP HN22 H HNH2 0.000 2GP HN21 H HNH2 0.000 2GP N1 N NR16 0.000 2GP HN1 H HNR6 0.000 2GP N7 N NR15 0.000 2GP C8 C CR15 0.000 2GP H8 H HCR5 0.000 2GP N9 N NR5 0.000 2GP C1* C CH1 0.000 2GP H1* H HCH1 0.000 2GP O4* O O2 0.000 2GP C4* C CH1 0.000 2GP H4* H HCH1 0.000 2GP C5* C CH2 0.000 2GP H5*1 H HCH2 0.000 2GP H5*2 H HCH2 0.000 2GP O5* O OH1 0.000 2GP HO5* H HOH1 0.000 2GP C2* C CH1 0.000 2GP H2* H HCH1 0.000 2GP C3* C CH1 0.000 2GP H3* H HCH1 0.000 2GP O3* O OH1 0.000 2GP HO3* H HOH1 0.000 2GP O2* O O2 0.000 2GP P P P 0.000 2GP O1P O OP 0.000 2GP O3P O OH1 0.000 2GP HOP3 H HOH1 0.000 2GP O2P O OH1 0.000 2GP HOP2 H HOH1 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type 2GP O6 n/a C6 START 2GP C6 O6 C5 . 2GP C5 C6 N7 . 2GP C4 C5 N3 . 2GP N3 C4 C2 . 2GP C2 N3 N1 . 2GP N2 C2 HN21 . 2GP HN22 N2 . . 2GP HN21 N2 . . 2GP N1 C2 HN1 . 2GP HN1 N1 . . 2GP N7 C5 C8 . 2GP C8 N7 N9 . 2GP H8 C8 . . 2GP N9 C8 C1* . 2GP C1* N9 C2* . 2GP H1* C1* . . 2GP O4* C1* C4* . 2GP C4* O4* C5* . 2GP H4* C4* . . 2GP C5* C4* O5* . 2GP H5*1 C5* . . 2GP H5*2 C5* . . 2GP O5* C5* HO5* . 2GP HO5* O5* . . 2GP C2* C1* O2* . 2GP H2* C2* . . 2GP C3* C2* O3* . 2GP H3* C3* . . 2GP O3* C3* HO3* . 2GP HO3* O3* . . 2GP O2* C2* P . 2GP P O2* O2P . 2GP O1P P . . 2GP O3P P HOP3 . 2GP HOP3 O3P . . 2GP O2P P HOP2 . 2GP HOP2 O2P . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd 2GP C6 O6 coval 1.230 0.020 2GP C6 N1 coval 1.380 0.020 2GP C5 C6 coval 1.390 0.020 2GP C4 C5 coval 1.390 0.020 2GP N3 C4 coval 1.355 0.020 2GP C2 N3 coval 1.380 0.020 2GP N2 C2 coval 1.330 0.020 2GP HN22 N2 coval 1.015 0.020 2GP HN21 N2 coval 1.015 0.020 2GP N1 C2 coval 1.380 0.020 2GP HN1 N1 coval 1.040 0.020 2GP N7 C5 coval 1.350 0.020 2GP C8 N7 coval 1.350 0.020 2GP H8 C8 coval 1.090 0.020 2GP N9 C8 coval 1.370 0.020 2GP N9 C4 coval 1.375 0.020 2GP C1* N9 coval 1.475 0.020 2GP H1* C1* coval 1.090 0.020 2GP O4* C1* coval 1.410 0.020 2GP C4* O4* coval 1.410 0.020 2GP C4* C3* coval 1.524 0.020 2GP H4* C4* coval 1.090 0.020 2GP C5* C4* coval 1.524 0.020 2GP H5*1 C5* coval 1.090 0.020 2GP H5*2 C5* coval 1.090 0.020 2GP O5* C5* coval 1.410 0.020 2GP HO5* O5* coval 0.980 0.020 2GP C2* C1* coval 1.524 0.020 2GP H2* C2* coval 1.090 0.020 2GP C3* C2* coval 1.524 0.020 2GP H3* C3* coval 1.090 0.020 2GP O3* C3* coval 1.410 0.020 2GP HO3* O3* coval 0.980 0.020 2GP O2* C2* coval 1.410 0.020 2GP P O2* coval 1.610 0.020 2GP O1P P coval 1.480 0.020 2GP O3P P coval 1.540 0.020 2GP HOP3 O3P coval 0.980 0.020 2GP O2P P coval 1.540 0.020 2GP HOP2 O2P coval 0.980 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd 2GP O6 C6 C5 120.000 3.000 2GP O6 C6 N1 120.000 3.000 2GP C5 C6 N1 120.000 3.000 2GP C6 C5 C4 120.000 3.000 2GP C6 C5 N7 132.000 3.000 2GP C4 C5 N7 108.000 3.000 2GP C5 C4 N3 120.000 3.000 2GP C5 C4 N9 108.000 3.000 2GP N3 C4 N9 132.000 3.000 2GP C4 N3 C2 120.000 3.000 2GP N3 C2 N2 120.000 3.000 2GP N3 C2 N1 120.000 3.000 2GP N2 C2 N1 120.000 3.000 2GP C2 N2 HN22 120.000 3.000 2GP C2 N2 HN21 120.000 3.000 2GP HN22 N2 HN21 120.000 3.000 2GP C2 N1 HN1 120.000 3.000 2GP C2 N1 C6 120.000 3.000 2GP HN1 N1 C6 120.000 3.000 2GP C5 N7 C8 108.000 3.000 2GP N7 C8 H8 126.000 3.000 2GP N7 C8 N9 108.000 3.000 2GP H8 C8 N9 126.000 3.000 2GP C8 N9 C1* 126.000 3.000 2GP C8 N9 C4 108.000 3.000 2GP C1* N9 C4 126.000 3.000 2GP N9 C1* H1* 109.470 3.000 2GP N9 C1* O4* 109.470 3.000 2GP N9 C1* C2* 109.470 3.000 2GP H1* C1* O4* 109.470 3.000 2GP H1* C1* C2* 108.340 3.000 2GP O4* C1* C2* 109.470 3.000 2GP C1* O4* C4* 111.800 3.000 2GP O4* C4* H4* 109.470 3.000 2GP O4* C4* C5* 109.470 3.000 2GP O4* C4* C3* 109.470 3.000 2GP H4* C4* C5* 108.340 3.000 2GP H4* C4* C3* 108.340 3.000 2GP C5* C4* C3* 111.000 3.000 2GP C4* C5* H5*1 109.470 3.000 2GP C4* C5* H5*2 109.470 3.000 2GP C4* C5* O5* 109.470 3.000 2GP H5*1 C5* H5*2 107.900 3.000 2GP H5*1 C5* O5* 109.470 3.000 2GP H5*2 C5* O5* 109.470 3.000 2GP C5* O5* HO5* 109.470 3.000 2GP C1* C2* H2* 108.340 3.000 2GP C1* C2* C3* 111.000 3.000 2GP C1* C2* O2* 109.470 3.000 2GP H2* C2* C3* 108.340 3.000 2GP H2* C2* O2* 109.470 3.000 2GP C3* C2* O2* 109.470 3.000 2GP C2* C3* H3* 108.340 3.000 2GP C2* C3* O3* 109.470 3.000 2GP C2* C3* C4* 111.000 3.000 2GP H3* C3* O3* 109.470 3.000 2GP H3* C3* C4* 108.340 3.000 2GP O3* C3* C4* 109.470 3.000 2GP C3* O3* HO3* 109.470 3.000 2GP C2* O2* P 120.500 3.000 2GP O2* P O1P 108.200 3.000 2GP O2* P O3P 109.500 3.000 2GP O2* P O2P 109.500 3.000 2GP O1P P O3P 109.500 3.000 2GP O1P P O2P 109.500 3.000 2GP O3P P O2P 109.500 3.000 2GP P O3P HOP3 120.000 3.000 2GP P O2P HOP2 120.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period 2GP CONST_1 O6 C6 C5 N7 0.000 0.000 0 2GP CONST_2 C6 C5 C4 N3 0.000 0.000 0 2GP CONST_3 C6 C5 C4 N9 180.000 0.000 0 2GP CONST_4 C5 C4 N3 C2 0.000 0.000 0 2GP CONST_5 C4 N3 C2 N1 0.000 0.000 0 2GP var_1 N3 C2 N2 HN21 0.000 20.000 1 2GP CONST_6 N3 C2 N1 C6 0.000 0.000 0 2GP CONST_7 C6 C5 N7 C8 180.000 0.000 0 2GP CONST_8 C5 N7 C8 N9 0.000 0.000 0 2GP CONST_9 N7 C8 N9 C1* 180.000 0.000 0 2GP CONST_10 N7 C8 N9 C4 0.000 0.000 0 2GP var_2 C8 N9 C1* C2* 140.027 20.000 1 2GP var_3 N9 C1* O4* C4* -140.025 20.000 1 2GP var_4 C1* O4* C4* C5* 117.768 20.000 1 2GP var_5 C1* O4* C4* C3* -5.238 20.000 1 2GP var_6 O4* C4* C5* O5* -64.762 20.000 3 2GP var_7 C4* C5* O5* HO5* 0.000 20.000 1 2GP var_8 N9 C1* C2* O2* -86.867 20.000 3 2GP var_9 C1* C2* C3* O3* 76.624 20.000 3 2GP var_10 C1* C2* C3* C4* -37.697 20.000 3 2GP var_11 C2* C3* O3* HO3* 0.000 20.000 1 2GP var_12 C1* C2* O2* P 157.898 20.000 1 2GP var_13 C2* O2* P O2P 50.885 20.000 1 2GP var_14 O2* P O3P HOP3 0.000 20.000 1 2GP var_15 O2* P O2P HOP2 0.000 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign 2GP chir_01 C4* C5* O4* C3* negativ 2GP chir_02 C3* C4* O3* C2* negativ 2GP chir_03 C2* C3* O2* C1* negativ 2GP chir_04 C1* O4* C2* N9 positiv loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd 2GP plan-1 N9 0.020 2GP plan-1 C1* 0.020 2GP plan-1 C8 0.020 2GP plan-1 C4 0.020 2GP plan-1 N7 0.020 2GP plan-1 C5 0.020 2GP plan-1 C6 0.020 2GP plan-1 N1 0.020 2GP plan-1 C2 0.020 2GP plan-1 N3 0.020 # data_comp_3GP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 3GP O6 O O 0.000 3GP C6 C CR6 0.000 3GP C5 C CR56 0.000 3GP C4 C CR56 0.000 3GP N3 N NR16 0.000 3GP C2 C CR6 0.000 3GP N2 N NH2 0.000 3GP HN22 H HNH2 0.000 3GP HN21 H HNH2 0.000 3GP N1 N NR16 0.000 3GP HN1 H HNR6 0.000 3GP N7 N NR15 0.000 3GP C8 C CR15 0.000 3GP H8 H HCR5 0.000 3GP N9 N NR5 0.000 3GP C1* C CH1 0.000 3GP H1* H HCH1 0.000 3GP O4* O O2 0.000 3GP C4* C CH1 0.000 3GP H4* H HCH1 0.000 3GP C5* C CH2 0.000 3GP H5*1 H HCH2 0.000 3GP H5*2 H HCH2 0.000 3GP O5* O OH1 0.000 3GP HO5* H HOH1 0.000 3GP C2* C CH1 0.000 3GP H2* H HCH1 0.000 3GP O2* O OH1 0.000 3GP HO2* H HOH1 0.000 3GP C3* C CH1 0.000 3GP H3* H HCH1 0.000 3GP O3* O O2 0.000 3GP P P P 0.000 3GP O1P O OP 0.000 3GP O3P O OH1 0.000 3GP HOP3 H HOH1 0.000 3GP O2P O OH1 0.000 3GP HOP2 H HOH1 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type 3GP O6 . . C6 START 3GP C6 O6 . C5 . 3GP C5 C6 . N7 . 3GP C4 C5 . N3 . 3GP N3 C4 . C2 . 3GP C2 N3 . N1 . 3GP N2 C2 . HN21 . 3GP HN22 N2 . . . 3GP HN21 N2 . . . 3GP N1 C2 . HN1 . 3GP HN1 N1 . . . 3GP N7 C5 . C8 . 3GP C8 N7 . N9 . 3GP H8 C8 . . . 3GP N9 C8 . C1* . 3GP C1* N9 . C2* . 3GP H1* C1* . . . 3GP O4* C1* . C4* . 3GP C4* O4* . C5* . 3GP H4* C4* . . . 3GP C5* C4* . O5* . 3GP H5*1 C5* . . . 3GP H5*2 C5* . . . 3GP O5* C5* . HO5* . 3GP HO5* O5* . . . 3GP C2* C1* . C3* . 3GP H2* C2* . . . 3GP O2* C2* . HO2* . 3GP HO2* O2* . . . 3GP C3* C2* . O3* . 3GP H3* C3* . . . 3GP O3* C3* . P . 3GP P O3* . O2P . 3GP O1P P . . . 3GP O3P P . HOP3 . 3GP HOP3 O3P . . . 3GP O2P P . HOP2 . 3GP HOP2 O2P . . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd 3GP C6 O6 coval 1.230 0.020 3GP C6 N1 coval 1.380 0.020 3GP C5 C6 coval 1.390 0.020 3GP C4 C5 coval 1.390 0.020 3GP N3 C4 coval 1.355 0.020 3GP C2 N3 coval 1.380 0.020 3GP N2 C2 coval 1.330 0.020 3GP HN22 N2 coval 1.015 0.020 3GP HN21 N2 coval 1.015 0.020 3GP N1 C2 coval 1.380 0.020 3GP HN1 N1 coval 1.040 0.020 3GP N7 C5 coval 1.350 0.020 3GP C8 N7 coval 1.350 0.020 3GP H8 C8 coval 1.090 0.020 3GP N9 C8 coval 1.370 0.020 3GP N9 C4 coval 1.375 0.020 3GP C1* N9 coval 1.475 0.020 3GP H1* C1* coval 1.090 0.020 3GP O4* C1* coval 1.410 0.020 3GP C4* O4* coval 1.410 0.020 3GP C4* C3* coval 1.524 0.020 3GP H4* C4* coval 1.090 0.020 3GP C5* C4* coval 1.524 0.020 3GP H5*1 C5* coval 1.090 0.020 3GP H5*2 C5* coval 1.090 0.020 3GP O5* C5* coval 1.410 0.020 3GP HO5* O5* coval 0.980 0.020 3GP C2* C1* coval 1.524 0.020 3GP H2* C2* coval 1.090 0.020 3GP O2* C2* coval 1.410 0.020 3GP HO2* O2* coval 0.980 0.020 3GP C3* C2* coval 1.524 0.020 3GP H3* C3* coval 1.090 0.020 3GP O3* C3* coval 1.410 0.020 3GP P O3* coval 1.610 0.020 3GP O1P P coval 1.480 0.020 3GP O3P P coval 1.540 0.020 3GP HOP3 O3P coval 0.980 0.020 3GP O2P P coval 1.540 0.020 3GP HOP2 O2P coval 0.980 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd 3GP O6 C6 C5 120.000 3.000 3GP O6 C6 N1 120.000 3.000 3GP C5 C6 N1 120.000 3.000 3GP C6 C5 C4 120.000 3.000 3GP C6 C5 N7 132.000 3.000 3GP C4 C5 N7 108.000 3.000 3GP C5 C4 N3 120.000 3.000 3GP C5 C4 N9 108.000 3.000 3GP N3 C4 N9 132.000 3.000 3GP C4 N3 C2 120.000 3.000 3GP N3 C2 N2 120.000 3.000 3GP N3 C2 N1 120.000 3.000 3GP N2 C2 N1 120.000 3.000 3GP C2 N2 HN22 120.000 3.000 3GP C2 N2 HN21 120.000 3.000 3GP HN22 N2 HN21 120.000 3.000 3GP C2 N1 HN1 120.000 3.000 3GP C2 N1 C6 120.000 3.000 3GP HN1 N1 C6 120.000 3.000 3GP C5 N7 C8 108.000 3.000 3GP N7 C8 H8 126.000 3.000 3GP N7 C8 N9 108.000 3.000 3GP H8 C8 N9 126.000 3.000 3GP C8 N9 C1* 126.000 3.000 3GP C8 N9 C4 108.000 3.000 3GP C1* N9 C4 126.000 3.000 3GP N9 C1* H1* 109.470 3.000 3GP N9 C1* O4* 109.470 3.000 3GP N9 C1* C2* 109.470 3.000 3GP H1* C1* O4* 109.470 3.000 3GP H1* C1* C2* 108.340 3.000 3GP O4* C1* C2* 109.470 3.000 3GP C1* O4* C4* 111.800 3.000 3GP O4* C4* H4* 109.470 3.000 3GP O4* C4* C5* 109.470 3.000 3GP O4* C4* C3* 109.470 3.000 3GP H4* C4* C5* 108.340 3.000 3GP H4* C4* C3* 108.340 3.000 3GP C5* C4* C3* 111.000 3.000 3GP C4* C5* H5*1 109.470 3.000 3GP C4* C5* H5*2 109.470 3.000 3GP C4* C5* O5* 109.470 3.000 3GP H5*1 C5* H5*2 107.900 3.000 3GP H5*1 C5* O5* 109.470 3.000 3GP H5*2 C5* O5* 109.470 3.000 3GP C5* O5* HO5* 109.470 3.000 3GP C1* C2* H2* 108.340 3.000 3GP C1* C2* O2* 109.470 3.000 3GP C1* C2* C3* 111.000 3.000 3GP H2* C2* O2* 109.470 3.000 3GP H2* C2* C3* 108.340 3.000 3GP O2* C2* C3* 109.470 3.000 3GP C2* O2* HO2* 109.470 3.000 3GP C2* C3* H3* 108.340 3.000 3GP C2* C3* O3* 109.470 3.000 3GP C2* C3* C4* 111.000 3.000 3GP H3* C3* O3* 109.470 3.000 3GP H3* C3* C4* 108.340 3.000 3GP O3* C3* C4* 109.470 3.000 3GP C3* O3* P 120.500 3.000 3GP O3* P O1P 108.200 3.000 3GP O3* P O3P 109.500 3.000 3GP O3* P O2P 109.500 3.000 3GP O1P P O3P 109.500 3.000 3GP O1P P O2P 109.500 3.000 3GP O3P P O2P 109.500 3.000 3GP P O3P HOP3 120.000 3.000 3GP P O2P HOP2 120.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period 3GP CONST_1 O6 C6 C5 N7 0.000 0.000 0 3GP CONST_2 C6 C5 C4 N3 0.000 0.000 0 3GP CONST_3 C6 C5 C4 N9 180.000 0.000 0 3GP CONST_4 C5 C4 N3 C2 0.000 0.000 0 3GP CONST_5 C4 N3 C2 N1 0.000 0.000 0 3GP var_1 N3 C2 N2 HN21 0.000 20.000 1 3GP CONST_6 N3 C2 N1 C6 0.000 0.000 0 3GP CONST_12 N3 C2 N1 HN1 180.000 0.000 0 3GP CONST_7 C6 C5 N7 C8 180.000 0.000 0 3GP CONST_8 C5 N7 C8 N9 0.000 0.000 0 3GP CONST_9 N7 C8 N9 C1* 180.000 0.000 0 3GP CONST_10 N7 C8 N9 C4 0.000 0.000 0 3GP var_2 C8 N9 C1* C2* -78.375 20.000 1 3GP var_3 N9 C1* O4* C4* -152.904 20.000 1 3GP var_4 C1* O4* C4* C5* 124.212 20.000 1 3GP var_5 C1* O4* C4* C3* -3.511 20.000 1 3GP var_6 O4* C4* C5* O5* -61.686 20.000 3 3GP var_7 C4* C5* O5* HO5* 0.000 20.000 1 3GP var_8 N9 C1* C2* C3* 155.484 20.000 3 3GP var_9 C1* C2* O2* HO2* 0.000 20.000 1 3GP var_10 C1* C2* C3* O3* 82.074 20.000 3 3GP CONST_11 C1* C2* C3* H3* 202.074 20.000 0 3GP var_11 C1* C2* C3* C4* -36.841 20.000 3 3GP var_12 C2* C3* O3* P -179.703 20.000 1 3GP var_13 C3* O3* P O2P -156.991 20.000 1 3GP var_14 O3* P O3P HOP3 0.000 20.000 1 3GP var_15 O3* P O2P HOP2 0.000 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign 3GP chir_01 C4* C5* O4* C3* negativ 3GP chir_02 C3* C4* O3* C2* negativ 3GP chir_03 C2* C3* O2* C1* negativ 3GP chir_04 C1* O4* C2* N9 positiv loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd 3GP plan-1 N9 0.020 3GP plan-1 C1* 0.020 3GP plan-1 C8 0.020 3GP plan-1 C4 0.020 3GP plan-1 N7 0.020 3GP plan-1 C5 0.020 3GP plan-1 C6 0.020 3GP plan-1 N1 0.020 3GP plan-1 C2 0.020 3GP plan-1 N3 0.020 3GP plan-1 N2 0.020 3GP plan-1 O6 0.020 3GP plan-1 H8 0.020 3GP plan-1 HN1 0.020 # data_comp_ADP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ADP O1A O OP 0.000 ADP PA P P 0.000 ADP O2A O OH1 0.000 ADP HOA2 H HOH1 0.000 ADP O3A O O2 0.000 ADP PB P P 0.000 ADP O3B O OH1 0.000 ADP HOB3 H HOH1 0.000 ADP O2B O OH1 0.000 ADP HOB2 H HOH1 0.000 ADP O1B O OP 0.000 ADP O5* O O2 0.000 ADP C5* C CH2 0.000 ADP H5*1 H HCH2 0.000 ADP H5*2 H HCH2 0.000 ADP C4* C CH1 0.000 ADP H4* H HCH1 0.000 ADP O4* O O2 0.000 ADP C1* C CH1 0.000 ADP H1* H HCH1 0.000 ADP C2* C CH1 0.000 ADP H2* H HCH1 0.000 ADP O2* O OH1 0.000 ADP HO2* H HOH1 0.000 ADP C3* C CH1 0.000 ADP H3* H HCH1 0.000 ADP O3* O OH1 0.000 ADP HO3* H HOH1 0.000 ADP N9 N NR5 0.000 ADP C8 C CR15 0.000 ADP H8 H HCR5 0.000 ADP N7 N NR15 0.000 ADP C5 C CR56 0.000 ADP C6 C CR6 0.000 ADP N6 N NH2 0.000 ADP HN62 H HNH2 0.000 ADP HN61 H HNH2 0.000 ADP C4 C CR56 0.000 ADP N3 N NR16 0.000 ADP C2 C CR16 0.000 ADP H2 H HCR6 0.000 ADP N1 N NR16 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type ADP O1A n/a PA START ADP PA O1A O5* . ADP O2A PA HOA2 . ADP HOA2 O2A . . ADP O3A PA PB . ADP PB O3A O1B . ADP O3B PB HOB3 . ADP HOB3 O3B . . ADP O2B PB HOB2 . ADP HOB2 O2B . . ADP O1B PB . . ADP O5* PA C5* . ADP C5* O5* C4* . ADP H5*1 C5* . . ADP H5*2 C5* . . ADP C4* C5* O4* . ADP H4* C4* . . ADP O4* C4* C1* . ADP C1* O4* N9 . ADP H1* C1* . . ADP C2* C1* C3* . ADP H2* C2* . . ADP O2* C2* HO2* . ADP HO2* O2* . . ADP C3* C2* O3* . ADP H3* C3* . . ADP O3* C3* HO3* . ADP HO3* O3* . . ADP N9 C1* C8 . ADP C8 N9 N7 . ADP H8 C8 . . ADP N7 C8 C5 . ADP C5 N7 C4 . ADP C6 C5 N6 . ADP N6 C6 HN61 . ADP HN62 N6 . . ADP HN61 N6 . . ADP C4 C5 N3 . ADP N3 C4 C2 . ADP C2 N3 N1 . ADP H2 C2 . . ADP N1 C2 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd ADP PA O1A coval 1.480 0.020 ADP O2A PA coval 1.540 0.020 ADP HOA2 O2A coval 0.980 0.020 ADP O3A PA coval 1.610 0.020 ADP PB O3A coval 1.610 0.020 ADP O3B PB coval 1.540 0.020 ADP HOB3 O3B coval 0.980 0.020 ADP O2B PB coval 1.540 0.020 ADP HOB2 O2B coval 0.980 0.020 ADP O1B PB coval 1.480 0.020 ADP O5* PA coval 1.610 0.020 ADP C5* O5* coval 1.410 0.020 ADP H5*1 C5* coval 1.090 0.020 ADP H5*2 C5* coval 1.090 0.020 ADP C4* C5* coval 1.524 0.020 ADP C4* C3* coval 1.524 0.020 ADP H4* C4* coval 1.090 0.020 ADP O4* C4* coval 1.410 0.020 ADP C1* O4* coval 1.410 0.020 ADP H1* C1* coval 1.090 0.020 ADP C2* C1* coval 1.524 0.020 ADP H2* C2* coval 1.090 0.020 ADP O2* C2* coval 1.410 0.020 ADP HO2* O2* coval 0.980 0.020 ADP C3* C2* coval 1.524 0.020 ADP H3* C3* coval 1.090 0.020 ADP O3* C3* coval 1.410 0.020 ADP HO3* O3* coval 0.980 0.020 ADP N9 C1* coval 1.475 0.020 ADP N9 C4 coval 1.375 0.020 ADP C8 N9 coval 1.370 0.020 ADP H8 C8 coval 1.090 0.020 ADP N7 C8 coval 1.350 0.020 ADP C5 N7 coval 1.350 0.020 ADP C6 C5 coval 1.390 0.020 ADP C6 N1 coval 1.380 0.020 ADP N6 C6 coval 1.330 0.020 ADP HN62 N6 coval 1.015 0.020 ADP HN61 N6 coval 1.015 0.020 ADP C4 C5 coval 1.390 0.020 ADP N3 C4 coval 1.355 0.020 ADP C2 N3 coval 1.380 0.020 ADP H2 C2 coval 1.090 0.020 ADP N1 C2 coval 1.380 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd ADP O1A PA O2A 109.500 3.000 ADP O1A PA O3A 108.200 3.000 ADP O1A PA O5* 108.200 3.000 ADP O2A PA O3A 109.500 3.000 ADP O2A PA O5* 109.500 3.000 ADP O3A PA O5* 102.600 3.000 ADP PA O2A HOA2 120.000 3.000 ADP PA O3A PB 120.500 3.000 ADP O3A PB O3B 109.500 3.000 ADP O3A PB O2B 109.500 3.000 ADP O3A PB O1B 108.200 3.000 ADP O3B PB O2B 109.500 3.000 ADP O3B PB O1B 109.500 3.000 ADP O2B PB O1B 109.500 3.000 ADP PB O3B HOB3 120.000 3.000 ADP PB O2B HOB2 120.000 3.000 ADP PA O5* C5* 120.500 3.000 ADP O5* C5* H5*1 109.470 3.000 ADP O5* C5* H5*2 109.470 3.000 ADP O5* C5* C4* 109.470 3.000 ADP H5*1 C5* H5*2 107.900 3.000 ADP H5*1 C5* C4* 109.470 3.000 ADP H5*2 C5* C4* 109.470 3.000 ADP C5* C4* H4* 108.340 3.000 ADP C5* C4* O4* 109.470 3.000 ADP C5* C4* C3* 111.000 3.000 ADP H4* C4* O4* 109.470 3.000 ADP H4* C4* C3* 108.340 3.000 ADP O4* C4* C3* 109.470 3.000 ADP C4* O4* C1* 111.800 3.000 ADP O4* C1* H1* 109.470 3.000 ADP O4* C1* C2* 109.470 3.000 ADP O4* C1* N9 109.470 3.000 ADP H1* C1* C2* 108.340 3.000 ADP H1* C1* N9 109.470 3.000 ADP C2* C1* N9 109.470 3.000 ADP C1* C2* H2* 108.340 3.000 ADP C1* C2* O2* 109.470 3.000 ADP C1* C2* C3* 111.000 3.000 ADP H2* C2* O2* 109.470 3.000 ADP H2* C2* C3* 108.340 3.000 ADP O2* C2* C3* 109.470 3.000 ADP C2* O2* HO2* 109.470 3.000 ADP C2* C3* H3* 108.340 3.000 ADP C2* C3* O3* 109.470 3.000 ADP C2* C3* C4* 111.000 3.000 ADP H3* C3* O3* 109.470 3.000 ADP H3* C3* C4* 108.340 3.000 ADP O3* C3* C4* 109.470 3.000 ADP C3* O3* HO3* 109.470 3.000 ADP C1* N9 C8 126.000 3.000 ADP C1* N9 C4 126.000 3.000 ADP C8 N9 C4 108.000 3.000 ADP N9 C8 H8 126.000 3.000 ADP N9 C8 N7 108.000 3.000 ADP H8 C8 N7 126.000 3.000 ADP C8 N7 C5 108.000 3.000 ADP N7 C5 C6 132.000 3.000 ADP N7 C5 C4 108.000 3.000 ADP C6 C5 C4 120.000 3.000 ADP C5 C6 N6 120.000 3.000 ADP C5 C6 N1 120.000 3.000 ADP N6 C6 N1 120.000 3.000 ADP C6 N6 HN62 120.000 3.000 ADP C6 N6 HN61 120.000 3.000 ADP HN62 N6 HN61 120.000 3.000 ADP C5 C4 N3 120.000 3.000 ADP C5 C4 N9 108.000 3.000 ADP N3 C4 N9 132.000 3.000 ADP C4 N3 C2 120.000 3.000 ADP N3 C2 H2 120.000 3.000 ADP N3 C2 N1 120.000 3.000 ADP H2 C2 N1 120.000 3.000 ADP C2 N1 C6 120.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period ADP var_1 O1A PA O2A HOA2 0.000 20.000 1 ADP var_2 O1A PA O3A PB -77.997 20.000 1 ADP var_3 PA O3A PB O1B 148.854 20.000 1 ADP var_4 O3A PB O3B HOB3 0.000 20.000 1 ADP var_5 O3A PB O2B HOB2 0.000 20.000 1 ADP var_6 O1A PA O5* C5* -176.319 20.000 1 ADP var_7 PA O5* C5* C4* -142.256 20.000 1 ADP var_8 O5* C5* C4* O4* -70.303 20.000 3 ADP var_9 O5* C5* C4* C3* 48.684 20.000 3 ADP var_10 C5* C4* O4* C1* 121.146 20.000 1 ADP var_11 C4* O4* C1* N9 -139.427 20.000 1 ADP var_12 O4* C1* C2* C3* 35.091 20.000 3 ADP var_13 C1* C2* O2* HO2* 0.000 20.000 1 ADP var_14 C1* C2* C3* O3* 81.147 20.000 3 ADP var_15 C1* C2* C3* C4* -35.429 20.000 3 ADP var_16 C2* C3* O3* HO3* 0.000 20.000 1 ADP var_17 O4* C1* N9 C8 73.205 20.000 1 ADP var_18 O4* C1* N9 C4 -96.711 20.000 1 ADP CONST_1 C1* N9 C8 N7 180.000 0.000 0 ADP CONST_2 N9 C8 N7 C5 0.000 0.000 0 ADP CONST_3 C8 N7 C5 C4 0.000 0.000 0 ADP CONST_4 N7 C5 C6 N6 0.000 0.000 0 ADP CONST_5 N7 C5 C6 N1 180.000 0.000 0 ADP var_19 C5 C6 N6 HN61 0.000 20.000 1 ADP CONST_6 N7 C5 C4 N3 180.000 0.000 0 ADP CONST_7 N7 C5 C4 N9 0.000 0.000 0 ADP CONST_8 C5 C4 N3 C2 0.000 0.000 0 ADP CONST_9 C4 N3 C2 N1 0.000 0.000 0 ADP CONST_10 N3 C2 N1 C6 0.000 0.000 0 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign ADP chir_01 C4* C5* O4* C3* negativ ADP chir_02 C3* C4* O3* C2* negativ ADP chir_03 C2* C3* O2* C1* negativ ADP chir_04 C1* O4* C2* N9 positiv loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd ADP plan-1 N9 0.020 ADP plan-1 C1* 0.020 ADP plan-1 C8 0.020 ADP plan-1 C4 0.020 ADP plan-1 N7 0.020 ADP plan-1 C5 0.020 ADP plan-1 C6 0.020 ADP plan-1 N1 0.020 ADP plan-1 C2 0.020 ADP plan-1 N3 0.020 # data_comp_2AM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge 2AM O1P O OP 0.000 2AM P P P 0.000 2AM O2P O OH1 0.000 2AM HOP2 H HOH1 0.000 2AM O3P O OH1 0.000 2AM HOP3 H HOH1 0.000 2AM O2* O O2 0.000 2AM C2* C CH1 0.000 2AM H2* H HCH1 0.000 2AM C3* C CH1 0.000 2AM H3* H HCH1 0.000 2AM O3* O OH1 0.000 2AM HO3* H HOH1 0.000 2AM C1* C CH1 0.000 2AM H1* H HCH1 0.000 2AM O4* O O2 0.000 2AM C4* C CH1 0.000 2AM H4* H HCH1 0.000 2AM C5* C CH2 0.000 2AM H5*1 H HCH2 0.000 2AM H5*2 H HCH2 0.000 2AM O5* O OH1 0.000 2AM HO5* H HOH1 0.000 2AM N9 N NR5 0.000 2AM C8 C CR15 0.000 2AM H8 H HCR5 0.000 2AM N7 N NR15 0.000 2AM C5 C CR56 0.000 2AM C6 C CR6 0.000 2AM N6 N NH2 0.000 2AM HN62 H HNH2 0.000 2AM HN61 H HNH2 0.000 2AM C4 C CR56 0.000 2AM N3 N NR16 0.000 2AM C2 C CR16 0.000 2AM H2 H HCR6 0.000 2AM N1 N NR16 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type 2AM O1P n/a P START 2AM P O1P O2* . 2AM O2P P HOP2 . 2AM HOP2 O2P . . 2AM O3P P HOP3 . 2AM HOP3 O3P . . 2AM O2* P C2* . 2AM C2* O2* C1* . 2AM H2* C2* . . 2AM C3* C2* O3* . 2AM H3* C3* . . 2AM O3* C3* HO3* . 2AM HO3* O3* . . 2AM C1* C2* N9 . 2AM H1* C1* . . 2AM O4* C1* C4* . 2AM C4* O4* C5* . 2AM H4* C4* . . 2AM C5* C4* O5* . 2AM H5*1 C5* . . 2AM H5*2 C5* . . 2AM O5* C5* HO5* . 2AM HO5* O5* . . 2AM N9 C1* C8 . 2AM C8 N9 N7 . 2AM H8 C8 . . 2AM N7 C8 C5 . 2AM C5 N7 C4 . 2AM C6 C5 N6 . 2AM N6 C6 HN61 . 2AM HN62 N6 . . 2AM HN61 N6 . . 2AM C4 C5 N3 . 2AM N3 C4 C2 . 2AM C2 N3 N1 . 2AM H2 C2 . . 2AM N1 C2 . END 2AM C4* C3* . ADD 2AM N9 C4 . ADD 2AM C6 N1 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd 2AM P O1P coval 1.480 0.020 2AM O2P P coval 1.540 0.020 2AM HOP2 O2P coval 0.980 0.020 2AM O3P P coval 1.540 0.020 2AM HOP3 O3P coval 0.980 0.020 2AM O2* P coval 1.610 0.020 2AM C2* O2* coval 1.410 0.020 2AM H2* C2* coval 1.090 0.020 2AM C3* C2* coval 1.524 0.020 2AM H3* C3* coval 1.090 0.020 2AM O3* C3* coval 1.410 0.020 2AM HO3* O3* coval 0.980 0.020 2AM C1* C2* coval 1.524 0.020 2AM H1* C1* coval 1.090 0.020 2AM O4* C1* coval 1.410 0.020 2AM C4* O4* coval 1.410 0.020 2AM C4* C3* coval 1.524 0.020 2AM H4* C4* coval 1.090 0.020 2AM C5* C4* coval 1.524 0.020 2AM H5*1 C5* coval 1.090 0.020 2AM H5*2 C5* coval 1.090 0.020 2AM O5* C5* coval 1.410 0.020 2AM HO5* O5* coval 0.980 0.020 2AM N9 C1* coval 1.475 0.020 2AM N9 C4 coval 1.375 0.020 2AM C8 N9 coval 1.370 0.020 2AM H8 C8 coval 1.090 0.020 2AM N7 C8 coval 1.350 0.020 2AM C5 N7 coval 1.350 0.020 2AM C6 C5 coval 1.390 0.020 2AM C6 N1 coval 1.380 0.020 2AM N6 C6 coval 1.330 0.020 2AM HN62 N6 coval 1.015 0.020 2AM HN61 N6 coval 1.015 0.020 2AM C4 C5 coval 1.390 0.020 2AM N3 C4 coval 1.355 0.020 2AM C2 N3 coval 1.380 0.020 2AM H2 C2 coval 1.090 0.020 2AM N1 C2 coval 1.380 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd 2AM O1P P O2P 109.500 3.000 2AM O1P P O3P 109.500 3.000 2AM O1P P O2* 108.200 3.000 2AM O2P P O3P 109.500 3.000 2AM O2P P O2* 109.500 3.000 2AM O3P P O2* 109.500 3.000 2AM P O2P HOP2 120.000 3.000 2AM P O3P HOP3 120.000 3.000 2AM P O2* C2* 120.500 3.000 2AM O2* C2* H2* 109.470 3.000 2AM O2* C2* C3* 109.470 3.000 2AM O2* C2* C1* 109.470 3.000 2AM H2* C2* C3* 108.340 3.000 2AM H2* C2* C1* 108.340 3.000 2AM C3* C2* C1* 111.000 3.000 2AM C2* C3* H3* 108.340 3.000 2AM C2* C3* O3* 109.470 3.000 2AM C2* C3* C4* 111.000 3.000 2AM H3* C3* O3* 109.470 3.000 2AM H3* C3* C4* 108.340 3.000 2AM O3* C3* C4* 109.470 3.000 2AM C3* O3* HO3* 109.470 3.000 2AM C2* C1* H1* 108.340 3.000 2AM C2* C1* O4* 109.470 3.000 2AM C2* C1* N9 109.470 3.000 2AM H1* C1* O4* 109.470 3.000 2AM H1* C1* N9 109.470 3.000 2AM O4* C1* N9 109.470 3.000 2AM C1* O4* C4* 111.800 3.000 2AM O4* C4* H4* 109.470 3.000 2AM O4* C4* C5* 109.470 3.000 2AM O4* C4* C3* 109.470 3.000 2AM H4* C4* C5* 108.340 3.000 2AM H4* C4* C3* 108.340 3.000 2AM C5* C4* C3* 111.000 3.000 2AM C4* C5* H5*1 109.470 3.000 2AM C4* C5* H5*2 109.470 3.000 2AM C4* C5* O5* 109.470 3.000 2AM H5*1 C5* H5*2 107.900 3.000 2AM H5*1 C5* O5* 109.470 3.000 2AM H5*2 C5* O5* 109.470 3.000 2AM C5* O5* HO5* 109.470 3.000 2AM C1* N9 C8 126.000 3.000 2AM C1* N9 C4 126.000 3.000 2AM C8 N9 C4 108.000 3.000 2AM N9 C8 H8 126.000 3.000 2AM N9 C8 N7 108.000 3.000 2AM H8 C8 N7 126.000 3.000 2AM C8 N7 C5 108.000 3.000 2AM N7 C5 C6 132.000 3.000 2AM N7 C5 C4 108.000 3.000 2AM C6 C5 C4 120.000 3.000 2AM C5 C6 N6 120.000 3.000 2AM C5 C6 N1 120.000 3.000 2AM N6 C6 N1 120.000 3.000 2AM C6 N6 HN62 120.000 3.000 2AM C6 N6 HN61 120.000 3.000 2AM HN62 N6 HN61 120.000 3.000 2AM C5 C4 N3 120.000 3.000 2AM C5 C4 N9 108.000 3.000 2AM N3 C4 N9 132.000 3.000 2AM C4 N3 C2 120.000 3.000 2AM N3 C2 H2 120.000 3.000 2AM N3 C2 N1 120.000 3.000 2AM H2 C2 N1 120.000 3.000 2AM C2 N1 C6 120.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period 2AM var_1 O1P P O2P HOP2 0.000 20.000 1 2AM var_2 O1P P O3P HOP3 0.000 20.000 1 2AM var_3 O1P P O2* C2* 149.845 20.000 1 2AM var_4 P O2* C2* C1* 126.238 20.000 1 2AM var_5 O2* C2* C3* O3* -29.193 20.000 3 2AM var_6 O2* C2* C3* C4* -148.377 20.000 3 2AM var_7 C2* C3* O3* HO3* 0.000 20.000 1 2AM var_8 O2* C2* C1* N9 -81.826 20.000 3 2AM var_9 C2* C1* O4* C4* -38.840 20.000 1 2AM var_10 C1* O4* C4* C5* 140.472 20.000 1 2AM var_11 C1* O4* C4* C3* 18.057 20.000 1 2AM var_12 O4* C4* C5* O5* 0.000 20.000 3 2AM var_13 C4* C5* O5* HO5* 0.000 20.000 1 2AM var_14 C2* C1* N9 C8 -46.384 20.000 1 2AM var_15 C2* C1* N9 C4 137.777 20.000 1 2AM CONST_1 C1* N9 C8 N7 180.000 0.000 0 2AM CONST_2 N9 C8 N7 C5 0.000 0.000 0 2AM CONST_3 C8 N7 C5 C4 0.000 0.000 0 2AM CONST_4 N7 C5 C6 N6 0.000 0.000 0 2AM CONST_5 N7 C5 C6 N1 180.000 0.000 0 2AM var_16 C5 C6 N6 HN61 0.000 20.000 1 2AM CONST_6 N7 C5 C4 N3 180.000 0.000 0 2AM CONST_7 N7 C5 C4 N9 0.000 0.000 0 2AM CONST_8 C5 C4 N3 C2 0.000 0.000 0 2AM CONST_9 C4 N3 C2 N1 0.000 0.000 0 2AM CONST_10 N3 C2 N1 C6 0.000 0.000 0 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign 2AM chir_01 C4* C5* O4* C3* negativ 2AM chir_02 C3* C4* O3* C2* negativ 2AM chir_03 C2* C3* O2* C1* negativ 2AM chir_04 C1* O4* C2* N9 positiv loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd 2AM plan-1 N9 0.020 2AM plan-1 C1* 0.020 2AM plan-1 C8 0.020 2AM plan-1 C4 0.020 2AM plan-1 N7 0.020 2AM plan-1 C5 0.020 2AM plan-1 C6 0.020 2AM plan-1 N1 0.020 2AM plan-1 C2 0.020 2AM plan-1 N3 0.020 2AM plan-1 N6 0.020 # data_comp_AMP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AMP O1P O OP 0.000 AMP P P P 0.000 AMP O2P O OH1 0.000 AMP HOP2 H HOH1 0.000 AMP O3P O OH1 0.000 AMP HOP3 H HOH1 0.000 AMP O5* O O2 0.000 AMP C5* C CH2 0.000 AMP H5*1 H HCH2 0.000 AMP H5*2 H HCH2 0.000 AMP C4* C CH1 0.000 AMP H4* H HCH1 0.000 AMP O4* O O2 0.000 AMP C1* C CH1 0.000 AMP H1* H HCH1 0.000 AMP C2* C CH1 0.000 AMP H2* H HCH1 0.000 AMP O2* O OH1 0.000 AMP HO2* H HOH1 0.000 AMP C3* C CH1 0.000 AMP H3* H HCH1 0.000 AMP O3* O OH1 0.000 AMP HO3* H HOH1 0.000 AMP N9 N NR5 0.000 AMP C8 C CR15 0.000 AMP H8 H HCR5 0.000 AMP N7 N NR15 0.000 AMP C5 C CR56 0.000 AMP C6 C CR6 0.000 AMP N6 N NH2 0.000 AMP HN62 H HNH2 0.000 AMP HN61 H HNH2 0.000 AMP C4 C CR56 0.000 AMP N3 N NR16 0.000 AMP C2 C CR16 0.000 AMP H2 H HCR6 0.000 AMP N1 N NR16 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type AMP O1P n/a P START AMP P O1P O5* . AMP O2P P HOP2 . AMP HOP2 O2P . . AMP O3P P HOP3 . AMP HOP3 O3P . . AMP O5* P C5* . AMP C5* O5* C4* . AMP H5*1 C5* . . AMP H5*2 C5* . . AMP C4* C5* O4* . AMP H4* C4* . . AMP O4* C4* C1* . AMP C1* O4* N9 . AMP H1* C1* . . AMP C2* C1* C3* . AMP H2* C2* . . AMP O2* C2* HO2* . AMP HO2* O2* . . AMP C3* C2* O3* . AMP H3* C3* . . AMP O3* C3* HO3* . AMP HO3* O3* . . AMP N9 C1* C8 . AMP C8 N9 N7 . AMP H8 C8 . . AMP N7 C8 C5 . AMP C5 N7 C4 . AMP C6 C5 N6 . AMP N6 C6 HN61 . AMP HN62 N6 . . AMP HN61 N6 . . AMP C4 C5 N3 . AMP N3 C4 C2 . AMP C2 N3 N1 . AMP H2 C2 . . AMP N1 C2 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd AMP P O1P coval 1.480 0.020 AMP O2P P coval 1.540 0.020 AMP HOP2 O2P coval 0.980 0.020 AMP O3P P coval 1.540 0.020 AMP HOP3 O3P coval 0.980 0.020 AMP O5* P coval 1.610 0.020 AMP C5* O5* coval 1.410 0.020 AMP H5*1 C5* coval 1.090 0.020 AMP H5*2 C5* coval 1.090 0.020 AMP C4* C5* coval 1.524 0.020 AMP C4* C3* coval 1.524 0.020 AMP H4* C4* coval 1.090 0.020 AMP O4* C4* coval 1.410 0.020 AMP C1* O4* coval 1.410 0.020 AMP H1* C1* coval 1.090 0.020 AMP C2* C1* coval 1.524 0.020 AMP H2* C2* coval 1.090 0.020 AMP O2* C2* coval 1.410 0.020 AMP HO2* O2* coval 0.980 0.020 AMP C3* C2* coval 1.524 0.020 AMP H3* C3* coval 1.090 0.020 AMP O3* C3* coval 1.410 0.020 AMP HO3* O3* coval 0.980 0.020 AMP N9 C1* coval 1.475 0.020 AMP N9 C4 coval 1.375 0.020 AMP C8 N9 coval 1.370 0.020 AMP H8 C8 coval 1.090 0.020 AMP N7 C8 coval 1.350 0.020 AMP C5 N7 coval 1.350 0.020 AMP C6 C5 coval 1.390 0.020 AMP C6 N1 coval 1.380 0.020 AMP N6 C6 coval 1.330 0.020 AMP HN62 N6 coval 1.015 0.020 AMP HN61 N6 coval 1.015 0.020 AMP C4 C5 coval 1.390 0.020 AMP N3 C4 coval 1.355 0.020 AMP C2 N3 coval 1.380 0.020 AMP H2 C2 coval 1.090 0.020 AMP N1 C2 coval 1.380 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd AMP O1P P O2P 109.500 3.000 AMP O1P P O3P 109.500 3.000 AMP O1P P O5* 108.200 3.000 AMP O2P P O3P 109.500 3.000 AMP O2P P O5* 109.500 3.000 AMP O3P P O5* 109.500 3.000 AMP P O2P HOP2 120.000 3.000 AMP P O3P HOP3 120.000 3.000 AMP P O5* C5* 120.500 3.000 AMP O5* C5* H5*1 109.470 3.000 AMP O5* C5* H5*2 109.470 3.000 AMP O5* C5* C4* 109.470 3.000 AMP H5*1 C5* H5*2 107.900 3.000 AMP H5*1 C5* C4* 109.470 3.000 AMP H5*2 C5* C4* 109.470 3.000 AMP C5* C4* H4* 108.340 3.000 AMP C5* C4* O4* 109.470 3.000 AMP C5* C4* C3* 111.000 3.000 AMP H4* C4* O4* 109.470 3.000 AMP H4* C4* C3* 108.340 3.000 AMP O4* C4* C3* 109.470 3.000 AMP C4* O4* C1* 111.800 3.000 AMP O4* C1* H1* 109.470 3.000 AMP O4* C1* C2* 109.470 3.000 AMP O4* C1* N9 109.470 3.000 AMP H1* C1* C2* 108.340 3.000 AMP H1* C1* N9 109.470 3.000 AMP C2* C1* N9 109.470 3.000 AMP C1* C2* H2* 108.340 3.000 AMP C1* C2* O2* 109.470 3.000 AMP C1* C2* C3* 111.000 3.000 AMP H2* C2* O2* 109.470 3.000 AMP H2* C2* C3* 108.340 3.000 AMP O2* C2* C3* 109.470 3.000 AMP C2* O2* HO2* 109.470 3.000 AMP C2* C3* H3* 108.340 3.000 AMP C2* C3* O3* 109.470 3.000 AMP C2* C3* C4* 111.000 3.000 AMP H3* C3* O3* 109.470 3.000 AMP H3* C3* C4* 108.340 3.000 AMP O3* C3* C4* 109.470 3.000 AMP C3* O3* HO3* 109.470 3.000 AMP C1* N9 C8 126.000 3.000 AMP C1* N9 C4 126.000 3.000 AMP C8 N9 C4 108.000 3.000 AMP N9 C8 H8 126.000 3.000 AMP N9 C8 N7 108.000 3.000 AMP H8 C8 N7 126.000 3.000 AMP C8 N7 C5 108.000 3.000 AMP N7 C5 C6 132.000 3.000 AMP N7 C5 C4 108.000 3.000 AMP C6 C5 C4 120.000 3.000 AMP C5 C6 N6 120.000 3.000 AMP C5 C6 N1 120.000 3.000 AMP N6 C6 N1 120.000 3.000 AMP C6 N6 HN62 120.000 3.000 AMP C6 N6 HN61 120.000 3.000 AMP HN62 N6 HN61 120.000 3.000 AMP C5 C4 N3 120.000 3.000 AMP C5 C4 N9 108.000 3.000 AMP N3 C4 N9 132.000 3.000 AMP C4 N3 C2 120.000 3.000 AMP N3 C2 H2 120.000 3.000 AMP N3 C2 N1 120.000 3.000 AMP H2 C2 N1 120.000 3.000 AMP C2 N1 C6 120.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period AMP var_1 O1P P O2P HOP2 0.000 20.000 1 AMP var_2 O1P P O3P HOP3 0.000 20.000 1 AMP var_3 O1P P O5* C5* 48.563 20.000 1 AMP var_4 P O5* C5* C4* -164.360 20.000 1 AMP var_5 O5* C5* C4* O4* -130.362 20.000 3 AMP var_6 O5* C5* C4* C3* -16.773 20.000 3 AMP var_7 C5* C4* O4* C1* 139.261 20.000 1 AMP var_8 C4* O4* C1* N9 -103.752 20.000 1 AMP var_9 O4* C1* C2* C3* -37.750 20.000 3 AMP var_10 C1* C2* O2* HO2* 0.000 20.000 1 AMP var_11 C1* C2* C3* O3* 162.341 20.000 3 AMP var_12 C1* C2* C3* C4* 46.329 20.000 3 AMP var_13 C2* C3* O3* HO3* 0.000 20.000 1 AMP var_14 O4* C1* N9 C8 31.911 20.000 1 AMP var_15 O4* C1* N9 C4 -156.343 20.000 1 AMP CONST_1 C1* N9 C8 N7 180.000 0.000 0 AMP CONST_2 N9 C8 N7 C5 0.000 0.000 0 AMP CONST_3 C8 N7 C5 C4 0.000 0.000 0 AMP CONST_4 N7 C5 C6 N6 0.000 0.000 0 AMP CONST_5 N7 C5 C6 N1 180.000 0.000 0 AMP var_16 C5 C6 N6 HN61 0.000 20.000 1 AMP CONST_6 N7 C5 C4 N3 180.000 0.000 0 AMP CONST_7 N7 C5 C4 N9 0.000 0.000 0 AMP CONST_8 C5 C4 N3 C2 0.000 0.000 0 AMP CONST_9 C4 N3 C2 N1 0.000 0.000 0 AMP CONST_10 N3 C2 N1 C6 0.000 0.000 0 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign AMP chir_01 C4* C5* O4* C3* negativ AMP chir_02 C3* C4* O3* C2* negativ AMP chir_03 C2* C3* O2* C1* negativ AMP chir_04 C1* O4* C2* N9 positiv loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd AMP plan-1 N9 0.020 AMP plan-1 C1* 0.020 AMP plan-1 C8 0.020 AMP plan-1 C4 0.020 AMP plan-1 N7 0.020 AMP plan-1 C5 0.020 AMP plan-1 C6 0.020 AMP plan-1 N1 0.020 AMP plan-1 C2 0.020 AMP plan-1 N3 0.020 AMP plan-1 N6 0.020 # data_comp_ATP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ATP O1A O OP 0.000 ATP PA P P 0.000 ATP O2A O OH1 0.000 ATP HOA2 H HOH1 0.000 ATP O3A O O2 0.000 ATP PB P P 0.000 ATP O1B O OP 0.000 ATP O2B O OH1 0.000 ATP HOB2 H HOH1 0.000 ATP O3B O O2 0.000 ATP PG P P 0.000 ATP O3G O OH1 0.000 ATP HOG3 H HOH1 0.000 ATP O2G O OH1 0.000 ATP HOG2 H HOH1 0.000 ATP O1G O OP 0.000 ATP O5* O O2 0.000 ATP C5* C CH2 0.000 ATP H5*1 H HCH2 0.000 ATP H5*2 H HCH2 0.000 ATP C4* C CH1 0.000 ATP H4* H HCH1 0.000 ATP O4* O O2 0.000 ATP C1* C CH1 0.000 ATP H1* H HCH1 0.000 ATP C2* C CH1 0.000 ATP H2* H HCH1 0.000 ATP O2* O OH1 0.000 ATP HO2* H HOH1 0.000 ATP C3* C CH1 0.000 ATP H3* H HCH1 0.000 ATP O3* O OH1 0.000 ATP HO3* H HOH1 0.000 ATP N9 N NR5 0.000 ATP C8 C CR15 0.000 ATP H8 H HCR5 0.000 ATP N7 N NR15 0.000 ATP C5 C CR56 0.000 ATP C6 C CR6 0.000 ATP N6 N NH2 0.000 ATP HN62 H HNH2 0.000 ATP HN61 H HNH2 0.000 ATP C4 C CR56 0.000 ATP N3 N NR16 0.000 ATP C2 C CR16 0.000 ATP H2 H HCR6 0.000 ATP N1 N NR16 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type ATP O1A . . PA START ATP PA O1A . O5* . ATP O2A PA . HOA2 . ATP HOA2 O2A . . . ATP O3A PA . PB . ATP PB O3A . O3B . ATP O1B PB . . . ATP O2B PB . HOB2 . ATP HOB2 O2B . . . ATP O3B PB . PG . ATP PG O3B . O1G . ATP O3G PG . HOG3 . ATP HOG3 O3G . . . ATP O2G PG . HOG2 . ATP HOG2 O2G . . . ATP O1G PG . . . ATP O5* PA . C5* . ATP C5* O5* . C4* . ATP H5*1 C5* . . . ATP H5*2 C5* . . . ATP C4* C5* . O4* . ATP H4* C4* . . . ATP O4* C4* . C1* . ATP C1* O4* . N9 . ATP H1* C1* . . . ATP C2* C1* . C3* . ATP H2* C2* . . . ATP O2* C2* . HO2* . ATP HO2* O2* . . . ATP C3* C2* . O3* . ATP H3* C3* . . . ATP O3* C3* . HO3* . ATP HO3* O3* . . . ATP N9 C1* . C8 . ATP C8 N9 . N7 . ATP H8 C8 . . . ATP N7 C8 . C5 . ATP C5 N7 . C4 . ATP C6 C5 . N6 . ATP N6 C6 . HN61 . ATP HN62 N6 . . . ATP HN61 N6 . . . ATP C4 C5 . N3 . ATP N3 C4 . C2 . ATP C2 N3 . N1 . ATP H2 C2 . . . ATP N1 C2 . . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd ATP PA O1A coval 1.480 0.020 ATP O2A PA coval 1.540 0.020 ATP HOA2 O2A coval 0.980 0.020 ATP O3A PA coval 1.610 0.020 ATP PB O3A coval 1.610 0.020 ATP O1B PB coval 1.480 0.020 ATP O2B PB coval 1.540 0.020 ATP HOB2 O2B coval 0.980 0.020 ATP O3B PB coval 1.610 0.020 ATP PG O3B coval 1.610 0.020 ATP O3G PG coval 1.540 0.020 ATP HOG3 O3G coval 0.980 0.020 ATP O2G PG coval 1.540 0.020 ATP HOG2 O2G coval 0.980 0.020 ATP O1G PG coval 1.480 0.020 ATP O5* PA coval 1.610 0.020 ATP C5* O5* coval 1.410 0.020 ATP H5*1 C5* coval 1.090 0.020 ATP H5*2 C5* coval 1.090 0.020 ATP C4* C5* coval 1.524 0.020 ATP C4* C3* coval 1.524 0.020 ATP H4* C4* coval 1.090 0.020 ATP O4* C4* coval 1.410 0.020 ATP C1* O4* coval 1.410 0.020 ATP H1* C1* coval 1.090 0.020 ATP C2* C1* coval 1.524 0.020 ATP H2* C2* coval 1.090 0.020 ATP O2* C2* coval 1.410 0.020 ATP HO2* O2* coval 0.980 0.020 ATP C3* C2* coval 1.524 0.020 ATP H3* C3* coval 1.090 0.020 ATP O3* C3* coval 1.410 0.020 ATP HO3* O3* coval 0.980 0.020 ATP N9 C1* coval 1.475 0.020 ATP N9 C4 coval 1.375 0.020 ATP C8 N9 coval 1.370 0.020 ATP H8 C8 coval 1.090 0.020 ATP N7 C8 coval 1.350 0.020 ATP C5 N7 coval 1.350 0.020 ATP C6 C5 coval 1.390 0.020 ATP C6 N1 coval 1.380 0.020 ATP N6 C6 coval 1.330 0.020 ATP HN62 N6 coval 1.015 0.020 ATP HN61 N6 coval 1.015 0.020 ATP C4 C5 coval 1.390 0.020 ATP N3 C4 coval 1.355 0.020 ATP C2 N3 coval 1.380 0.020 ATP H2 C2 coval 1.090 0.020 ATP N1 C2 coval 1.380 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd ATP O1A PA O2A 109.500 3.000 ATP O1A PA O3A 108.200 3.000 ATP O1A PA O5* 108.200 3.000 ATP O2A PA O3A 109.500 3.000 ATP O2A PA O5* 109.500 3.000 ATP O3A PA O5* 102.600 3.000 ATP PA O2A HOA2 120.000 3.000 ATP PA O3A PB 120.500 3.000 ATP O3A PB O1B 108.200 3.000 ATP O3A PB O2B 109.500 3.000 ATP O3A PB O3B 102.600 3.000 ATP O1B PB O2B 109.500 3.000 ATP O1B PB O3B 108.200 3.000 ATP O2B PB O3B 109.500 3.000 ATP PB O2B HOB2 120.000 3.000 ATP PB O3B PG 120.500 3.000 ATP O3B PG O3G 109.500 3.000 ATP O3B PG O2G 109.500 3.000 ATP O3B PG O1G 108.200 3.000 ATP O3G PG O2G 109.500 3.000 ATP O3G PG O1G 109.500 3.000 ATP O2G PG O1G 109.500 3.000 ATP PG O3G HOG3 120.000 3.000 ATP PG O2G HOG2 120.000 3.000 ATP PA O5* C5* 120.500 3.000 ATP O5* C5* H5*1 109.470 3.000 ATP O5* C5* H5*2 109.470 3.000 ATP O5* C5* C4* 109.470 3.000 ATP H5*1 C5* H5*2 107.900 3.000 ATP H5*1 C5* C4* 109.470 3.000 ATP H5*2 C5* C4* 109.470 3.000 ATP C5* C4* H4* 108.340 3.000 ATP C5* C4* O4* 109.470 3.000 ATP C5* C4* C3* 111.000 3.000 ATP H4* C4* O4* 109.470 3.000 ATP H4* C4* C3* 108.340 3.000 ATP O4* C4* C3* 109.470 3.000 ATP C4* O4* C1* 111.800 3.000 ATP O4* C1* H1* 109.470 3.000 ATP O4* C1* C2* 109.470 3.000 ATP O4* C1* N9 109.470 3.000 ATP H1* C1* C2* 108.340 3.000 ATP H1* C1* N9 109.470 3.000 ATP C2* C1* N9 109.470 3.000 ATP C1* C2* H2* 108.340 3.000 ATP C1* C2* O2* 109.470 3.000 ATP C1* C2* C3* 111.000 3.000 ATP H2* C2* O2* 109.470 3.000 ATP H2* C2* C3* 108.340 3.000 ATP O2* C2* C3* 109.470 3.000 ATP C2* O2* HO2* 109.470 3.000 ATP C2* C3* H3* 108.340 3.000 ATP C2* C3* O3* 109.470 3.000 ATP C2* C3* C4* 111.000 3.000 ATP H3* C3* O3* 109.470 3.000 ATP H3* C3* C4* 108.340 3.000 ATP O3* C3* C4* 109.470 3.000 ATP C3* O3* HO3* 109.470 3.000 ATP C1* N9 C8 126.000 3.000 ATP C1* N9 C4 126.000 3.000 ATP C8 N9 C4 108.000 3.000 ATP N9 C8 H8 126.000 3.000 ATP N9 C8 N7 108.000 3.000 ATP H8 C8 N7 126.000 3.000 ATP C8 N7 C5 108.000 3.000 ATP N7 C5 C6 132.000 3.000 ATP N7 C5 C4 108.000 3.000 ATP C6 C5 C4 120.000 3.000 ATP C5 C6 N6 120.000 3.000 ATP C5 C6 N1 120.000 3.000 ATP N6 C6 N1 120.000 3.000 ATP C6 N6 HN62 120.000 3.000 ATP C6 N6 HN61 120.000 3.000 ATP HN62 N6 HN61 120.000 3.000 ATP C5 C4 N3 120.000 3.000 ATP C5 C4 N9 108.000 3.000 ATP N3 C4 N9 132.000 3.000 ATP C4 N3 C2 120.000 3.000 ATP N3 C2 H2 120.000 3.000 ATP N3 C2 N1 120.000 3.000 ATP H2 C2 N1 120.000 3.000 ATP C2 N1 C6 120.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period ATP var_1 O1A PA O2A HOA2 0.000 20.000 1 ATP var_2 O1A PA O3A PB 176.635 20.000 1 ATP var_3 PA O3A PB O3B 143.533 20.000 1 ATP var_4 O3A PB O2B HOB2 0.000 20.000 1 ATP var_5 O3A PB O3B PG -108.904 20.000 1 ATP var_6 PB O3B PG O1G 179.451 20.000 1 ATP var_7 O3B PG O3G HOG3 0.000 20.000 1 ATP var_8 O3B PG O2G HOG2 0.000 20.000 1 ATP var_9 O1A PA O5* C5* 42.565 20.000 1 ATP var_10 PA O5* C5* C4* -158.437 20.000 1 ATP var_11 O5* C5* C4* O4* -61.043 20.000 3 ATP var_12 O5* C5* C4* C3* 55.609 20.000 3 ATP var_13 C5* C4* O4* C1* 146.477 20.000 1 ATP var_14 C4* O4* C1* N9 -139.442 20.000 1 ATP var_15 O4* C1* C2* C3* -2.072 20.000 3 ATP var_16 C1* C2* O2* HO2* 61.847 20.000 1 ATP var_17 C1* C2* C3* O3* 125.544 20.000 3 ATP var_18 C1* C2* C3* C4* 16.538 20.000 3 ATP var_19 C2* C3* O3* HO3* 0.000 20.000 1 ATP var_20 O4* C1* N9 C8 42.780 20.000 1 ATP var_21 O4* C1* N9 C4 -137.266 20.000 1 ATP CONST_1 C1* N9 C8 N7 180.000 0.000 0 ATP CONST_2 N9 C8 N7 C5 0.000 0.000 0 ATP CONST_3 C8 N7 C5 C4 0.000 0.000 0 ATP CONST_4 N7 C5 C6 N6 0.000 0.000 0 ATP CONST_5 N7 C5 C6 N1 180.000 0.000 0 ATP var_22 C5 C6 N6 HN61 0.000 20.000 1 ATP CONST_6 N7 C5 C4 N3 180.000 0.000 0 ATP CONST_7 N7 C5 C4 N9 0.000 0.000 0 ATP CONST_8 C5 C4 N3 C2 0.000 0.000 0 ATP CONST_9 C4 N3 C2 N1 0.000 0.000 0 ATP CONST_10 N3 C2 N1 C6 0.000 0.000 0 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign ATP chir_01 C4* C5* O4* C3* negativ ATP chir_02 C3* C4* O3* C2* negativ ATP chir_03 C2* C3* O2* C1* negativ ATP chir_04 C1* O4* C2* N9 positiv loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd ATP plan-1 N9 0.020 ATP plan-1 C1* 0.020 ATP plan-1 C8 0.020 ATP plan-1 C4 0.020 ATP plan-1 N7 0.020 ATP plan-1 C5 0.020 ATP plan-1 C6 0.020 ATP plan-1 N1 0.020 ATP plan-1 C2 0.020 ATP plan-1 N3 0.020 # data_comp_BEN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BEN N2 N NH2 0.000 BEN HN21 H HNH2 0.000 BEN HN22 H HNH2 0.000 BEN C C C 0.000 BEN N1 N NH2 0.000 BEN HN12 H HNH2 0.000 BEN HN11 H HNH2 0.000 BEN C1 C CR6 0.000 BEN C2 C CR16 0.000 BEN H2 H HCR6 0.000 BEN C3 C CR16 0.000 BEN H3 H HCR6 0.000 BEN C4 C CR16 0.000 BEN H4 H HCR6 0.000 BEN C5 C CR16 0.000 BEN H5 H HCR6 0.000 BEN C6 C CR16 0.000 BEN H6 H HCR6 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type BEN N2 n/a C START BEN HN21 N2 . . BEN HN22 N2 . . BEN C N2 C1 . BEN N1 C HN11 . BEN HN12 N1 . . BEN HN11 N1 . . BEN C1 C C2 . BEN C2 C1 C3 . BEN H2 C2 . . BEN C3 C2 C4 . BEN H3 C3 . . BEN C4 C3 C5 . BEN H4 C4 . . BEN C5 C4 C6 . BEN H5 C5 . . BEN C6 C5 H6 . BEN H6 C6 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd BEN HN21 N2 coval 1.015 0.020 BEN HN22 N2 coval 1.015 0.020 BEN C N2 coval 1.320 0.020 BEN N1 C coval 1.320 0.020 BEN HN12 N1 coval 1.015 0.020 BEN HN11 N1 coval 1.015 0.020 BEN C1 C coval 1.400 0.020 BEN C1 C6 coval 1.390 0.020 BEN C2 C1 coval 1.390 0.020 BEN H2 C2 coval 1.090 0.020 BEN C3 C2 coval 1.390 0.020 BEN H3 C3 coval 1.090 0.020 BEN C4 C3 coval 1.390 0.020 BEN H4 C4 coval 1.090 0.020 BEN C5 C4 coval 1.390 0.020 BEN H5 C5 coval 1.090 0.020 BEN C6 C5 coval 1.390 0.020 BEN H6 C6 coval 1.090 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd BEN HN21 N2 HN22 120.000 3.000 BEN HN21 N2 C 120.000 3.000 BEN HN22 N2 C 120.000 3.000 BEN N2 C N1 118.000 3.000 BEN N2 C C1 121.000 3.000 BEN N1 C C1 121.000 3.000 BEN C N1 HN12 120.000 3.000 BEN C N1 HN11 120.000 3.000 BEN HN12 N1 HN11 120.000 3.000 BEN C C1 C2 120.000 3.000 BEN C C1 C6 120.000 3.000 BEN C2 C1 C6 120.000 3.000 BEN C1 C2 H2 120.000 3.000 BEN C1 C2 C3 120.000 3.000 BEN H2 C2 C3 120.000 3.000 BEN C2 C3 H3 120.000 3.000 BEN C2 C3 C4 120.000 3.000 BEN H3 C3 C4 120.000 3.000 BEN C3 C4 H4 120.000 3.000 BEN C3 C4 C5 120.000 3.000 BEN H4 C4 C5 120.000 3.000 BEN C4 C5 H5 120.000 3.000 BEN C4 C5 C6 120.000 3.000 BEN H5 C5 C6 120.000 3.000 BEN C5 C6 H6 120.000 3.000 BEN C5 C6 C1 120.000 3.000 BEN H6 C6 C1 120.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period BEN var_1 N2 C N1 HN11 0.000 20.000 1 BEN var_2 N2 C C1 C2 169.238 20.000 1 BEN var_3 N2 C C1 C6 -10.638 20.000 1 BEN CONST_1 C C1 C2 C3 180.000 0.000 0 BEN CONST_2 C1 C2 C3 C4 0.000 0.000 0 BEN CONST_3 C2 C3 C4 C5 0.000 0.000 0 BEN CONST_4 C3 C4 C5 C6 0.000 0.000 0 BEN CONST_5 C4 C5 C6 C1 0.000 0.000 0 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd BEN plan-1 C1 0.020 BEN plan-1 C2 0.020 BEN plan-1 C6 0.020 BEN plan-1 C 0.020 BEN plan-1 C3 0.020 BEN plan-1 C4 0.020 BEN plan-1 C5 0.020 BEN plan-2 C 0.020 BEN plan-2 C1 0.020 BEN plan-2 N1 0.020 BEN plan-2 N2 0.020 # data_comp_BNZ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BNZ C6 C CR16 0.000 BNZ H6 H HCR6 0.000 BNZ C5 C CR16 0.000 BNZ H5 H HCR6 0.000 BNZ C4 C CR16 0.000 BNZ H4 H HCR6 0.000 BNZ C3 C CR16 0.000 BNZ H3 H HCR6 0.000 BNZ C2 C CR16 0.000 BNZ H2 H HCR6 0.000 BNZ C1 C CR16 0.000 BNZ H1 H HCR6 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type BNZ C6 n/a C5 START BNZ H6 C6 . . BNZ C5 C6 C4 . BNZ H5 C5 . . BNZ C4 C5 C3 . BNZ H4 C4 . . BNZ C3 C4 C2 . BNZ H3 C3 . . BNZ C2 C3 C1 . BNZ H2 C2 . . BNZ C1 C2 H1 . BNZ H1 C1 . END BNZ C6 C1 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd BNZ H6 C6 coval 0.960 0.020 BNZ C5 C6 coval 1.390 0.020 BNZ H5 C5 coval 0.960 0.020 BNZ C4 C5 coval 1.390 0.020 BNZ H4 C4 coval 0.960 0.020 BNZ C3 C4 coval 1.390 0.020 BNZ H3 C3 coval 0.960 0.020 BNZ C2 C3 coval 1.390 0.020 BNZ H2 C2 coval 0.960 0.020 BNZ C1 C2 coval 1.390 0.020 BNZ C1 C6 coval 1.390 0.020 BNZ H1 C1 coval 0.960 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd BNZ H6 C6 C5 120.000 3.000 BNZ H6 C6 C1 120.000 3.000 BNZ C5 C6 C1 120.000 3.000 BNZ C6 C5 H5 120.000 3.000 BNZ C6 C5 C4 120.000 3.000 BNZ H5 C5 C4 120.000 3.000 BNZ C5 C4 H4 120.000 3.000 BNZ C5 C4 C3 120.000 3.000 BNZ H4 C4 C3 120.000 3.000 BNZ C4 C3 H3 120.000 3.000 BNZ C4 C3 C2 120.000 3.000 BNZ H3 C3 C2 120.000 3.000 BNZ C3 C2 H2 120.000 3.000 BNZ C3 C2 C1 120.000 3.000 BNZ H2 C2 C1 120.000 3.000 BNZ C2 C1 H1 120.000 3.000 BNZ C2 C1 C6 120.000 3.000 BNZ H1 C1 C6 120.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period BNZ CONST_1 C2 C1 C6 C5 0.000 0.000 0 BNZ CONST_2 C1 C6 C5 C4 0.000 0.000 0 BNZ CONST_4 C6 C5 C4 C3 0.000 0.000 0 BNZ CONST_5 C5 C4 C3 C2 0.000 0.000 0 BNZ CONST_6 C4 C3 C2 C1 0.000 0.000 0 BNZ CONST_7 C3 C2 C1 C6 0.000 0.000 0 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd BNZ plan-1 C1 0.020 BNZ plan-1 C2 0.020 BNZ plan-1 C3 0.020 BNZ plan-1 C4 0.020 BNZ plan-1 C5 0.020 BNZ plan-1 C6 0.020 BNZ plan-1 H1 0.020 BNZ plan-1 H2 0.020 BNZ plan-1 H3 0.020 BNZ plan-1 H4 0.020 BNZ plan-1 H5 0.020 BNZ plan-1 H6 0.020 # data_comp_BTN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BTN O3 O O 0.000 BTN C3 C C 0.000 BTN N2 N NH1 0.000 BTN HN2 H HNH1 0.000 BTN C4 C CH1 0.000 BTN H4 H HCH1 0.000 BTN C5 C CH1 0.000 BTN H5 H HCH1 0.000 BTN N1 N NH1 0.000 BTN HN1 H HNH1 0.000 BTN C6 C CH2 0.000 BTN H61 H HCH2 0.000 BTN H62 H HCH2 0.000 BTN S1 S S 0.000 BTN C2 C CH1 0.000 BTN H2 H HCH1 0.000 BTN C7 C CH2 0.000 BTN H71 H HCH2 0.000 BTN H72 H HCH2 0.000 BTN C8 C CH2 0.000 BTN H81 H HCH2 0.000 BTN H82 H HCH2 0.000 BTN C9 C CH2 0.000 BTN H91 H HCH2 0.000 BTN H92 H HCH2 0.000 BTN C10 C CH2 0.000 BTN H101 H HCH2 0.000 BTN H102 H HCH2 0.000 BTN C11 C C 0.000 BTN O11 O O 0.000 BTN O12 O OH1 0.000 BTN HO2 H HOH1 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type BTN O3 n/a C3 START BTN C3 O3 N2 . BTN N2 C3 C4 . BTN HN2 N2 . . BTN C4 N2 C5 . BTN H4 C4 . . BTN C5 C4 C6 . BTN H5 C5 . . BTN N1 C5 HN1 . BTN HN1 N1 . . BTN C6 C5 S1 . BTN H61 C6 . . BTN H62 C6 . . BTN S1 C6 C2 . BTN C2 S1 C7 . BTN H2 C2 . . BTN C7 C2 C8 . BTN H71 C7 . . BTN H72 C7 . . BTN C8 C7 C9 . BTN H81 C8 . . BTN H82 C8 . . BTN C9 C8 C10 . BTN H91 C9 . . BTN H92 C9 . . BTN C10 C9 C11 . BTN H101 C10 . . BTN H102 C10 . . BTN C11 C10 O12 . BTN O11 C11 . . BTN O12 C11 HO2 . BTN HO2 O12 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd BTN C3 O3 coval 1.410 0.020 BTN N2 C3 coval 1.330 0.020 BTN HN2 N2 coval 0.980 0.020 BTN C4 N2 coval 1.450 0.020 BTN H4 C4 coval 1.090 0.020 BTN C5 C4 coval 1.524 0.020 BTN H5 C5 coval 1.090 0.020 BTN N1 C5 coval 1.450 0.020 BTN N1 C3 coval 1.330 0.020 BTN HN1 N1 coval 0.980 0.020 BTN C6 C5 coval 1.524 0.020 BTN H61 C6 coval 1.090 0.020 BTN H62 C6 coval 1.090 0.020 BTN S1 C6 coval 1.810 0.020 BTN C2 S1 coval 1.665 0.020 BTN C2 C4 coval 1.524 0.020 BTN H2 C2 coval 1.090 0.020 BTN C7 C2 coval 1.524 0.020 BTN H71 C7 coval 1.090 0.020 BTN H72 C7 coval 1.090 0.020 BTN C8 C7 coval 1.524 0.020 BTN H81 C8 coval 1.090 0.020 BTN H82 C8 coval 1.090 0.020 BTN C9 C8 coval 1.524 0.020 BTN H91 C9 coval 1.090 0.020 BTN H92 C9 coval 1.090 0.020 BTN C10 C9 coval 1.524 0.020 BTN H101 C10 coval 1.090 0.020 BTN H102 C10 coval 1.090 0.020 BTN C11 C10 coval 1.510 0.020 BTN O11 C11 coval 1.410 0.020 BTN O12 C11 coval 1.310 0.020 BTN HO2 O12 coval 0.980 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd BTN O3 C3 N2 123.000 3.000 BTN O3 C3 N1 123.000 3.000 BTN N2 C3 N1 120.000 3.000 BTN C3 N2 HN2 120.000 3.000 BTN C3 N2 C4 121.500 3.000 BTN HN2 N2 C4 118.500 3.000 BTN N2 C4 H4 108.550 3.000 BTN N2 C4 C5 110.000 3.000 BTN N2 C4 C2 110.000 3.000 BTN H4 C4 C5 108.340 3.000 BTN H4 C4 C2 108.340 3.000 BTN C5 C4 C2 111.000 3.000 BTN C4 C5 H5 108.340 3.000 BTN C4 C5 N1 110.000 3.000 BTN C4 C5 C6 111.000 3.000 BTN H5 C5 N1 108.550 3.000 BTN H5 C5 C6 108.340 3.000 BTN N1 C5 C6 110.000 3.000 BTN C5 N1 HN1 118.500 3.000 BTN C5 N1 C3 121.500 3.000 BTN HN1 N1 C3 120.000 3.000 BTN C5 C6 H61 109.470 3.000 BTN C5 C6 H62 109.470 3.000 BTN C5 C6 S1 112.500 3.000 BTN H61 C6 H62 107.900 3.000 BTN H61 C6 S1 109.470 3.000 BTN H62 C6 S1 109.470 3.000 BTN C6 S1 C2 90.000 3.000 BTN S1 C2 H2 109.500 3.000 BTN S1 C2 C7 109.500 3.000 BTN S1 C2 C4 109.500 3.000 BTN H2 C2 C7 108.340 3.000 BTN H2 C2 C4 108.340 3.000 BTN C7 C2 C4 111.000 3.000 BTN C2 C7 H71 109.470 3.000 BTN C2 C7 H72 109.470 3.000 BTN C2 C7 C8 111.000 3.000 BTN H71 C7 H72 107.900 3.000 BTN H71 C7 C8 109.470 3.000 BTN H72 C7 C8 109.470 3.000 BTN C7 C8 H81 109.470 3.000 BTN C7 C8 H82 109.470 3.000 BTN C7 C8 C9 111.000 3.000 BTN H81 C8 H82 107.900 3.000 BTN H81 C8 C9 109.470 3.000 BTN H82 C8 C9 109.470 3.000 BTN C8 C9 H91 109.470 3.000 BTN C8 C9 H92 109.470 3.000 BTN C8 C9 C10 111.000 3.000 BTN H91 C9 H92 107.900 3.000 BTN H91 C9 C10 109.470 3.000 BTN H92 C9 C10 109.470 3.000 BTN C9 C10 H101 109.470 3.000 BTN C9 C10 H102 109.470 3.000 BTN C9 C10 C11 109.470 3.000 BTN H101 C10 H102 107.900 3.000 BTN H101 C10 C11 109.470 3.000 BTN H102 C10 C11 109.470 3.000 BTN C10 C11 O11 120.500 3.000 BTN C10 C11 O12 120.500 3.000 BTN O11 C11 O12 119.000 3.000 BTN C11 O12 HO2 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period BTN CONST_1 O3 C3 N2 C4 180.000 0.000 0 BTN var_1 C3 N2 C4 C5 6.028 20.000 3 BTN var_2 C3 N2 C4 C2 121.924 20.000 3 BTN var_3 N2 C4 C5 C6 110.423 20.000 3 BTN var_4 C4 C5 N1 C3 5.142 20.000 3 BTN var_5 C4 C5 C6 S1 -6.568 20.000 3 BTN var_6 C5 C6 S1 C2 13.765 20.000 3 BTN var_7 C6 S1 C2 C7 -157.168 20.000 1 BTN var_8 C6 S1 C2 C4 -17.683 20.000 1 BTN var_9 S1 C2 C7 C8 -56.467 20.000 3 BTN var_10 C2 C7 C8 C9 -179.618 20.000 3 BTN var_11 C7 C8 C9 C10 -171.424 20.000 3 BTN var_12 C8 C9 C10 C11 -56.636 20.000 3 BTN var_13 C9 C10 C11 O12 -47.444 20.000 3 BTN var_14 C10 C11 O12 HO2 0.000 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign BTN chir_01 C2 C7 S1 C4 positiv BTN chir_02 C5 C6 N1 C4 positiv BTN chir_03 C4 C2 C5 N2 positiv loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd BTN plan-1 C11 0.020 BTN plan-1 O11 0.020 BTN plan-1 O12 0.020 BTN plan-1 C10 0.020 BTN plan-2 C3 0.020 BTN plan-2 N1 0.020 BTN plan-2 O3 0.020 BTN plan-2 N2 0.020 # data_comp_CAC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CAC O2 O OS 0.000 CAC AS S S 0.000 CAC O1 O OS 0.000 CAC C2 C CH3 0.000 CAC H23 H HCH3 0.000 CAC H22 H HCH3 0.000 CAC H21 H HCH3 0.000 CAC C1 C CH3 0.000 CAC H13 H HCH3 0.000 CAC H12 H HCH3 0.000 CAC H11 H HCH3 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type CAC O2 n/a AS START CAC AS O2 C1 . CAC O1 AS . . CAC C2 AS H21 . CAC H23 C2 . . CAC H22 C2 . . CAC H21 C2 . . CAC C1 AS H11 . CAC H13 C1 . . CAC H12 C1 . . CAC H11 C1 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd CAC AS O2 coval 1.800 0.020 CAC O1 AS coval 1.800 0.020 CAC C2 AS coval 2.000 0.020 CAC H23 C2 coval 1.090 0.020 CAC H22 C2 coval 1.090 0.020 CAC H21 C2 coval 1.090 0.020 CAC C1 AS coval 2.000 0.020 CAC H13 C1 coval 1.090 0.020 CAC H12 C1 coval 1.090 0.020 CAC H11 C1 coval 1.090 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd CAC O2 AS O1 118.000 3.000 CAC O2 AS C2 108.000 3.000 CAC O2 AS C1 108.000 3.000 CAC O1 AS C2 108.000 3.000 CAC O1 AS C1 108.000 3.000 CAC C2 AS C1 101.000 3.000 CAC AS C2 H23 109.470 3.000 CAC AS C2 H22 109.470 3.000 CAC AS C2 H21 109.470 3.000 CAC H23 C2 H22 109.470 3.000 CAC H23 C2 H21 109.470 3.000 CAC H22 C2 H21 109.470 3.000 CAC AS C1 H13 109.470 3.000 CAC AS C1 H12 109.470 3.000 CAC AS C1 H11 109.470 3.000 CAC H13 C1 H12 109.470 3.000 CAC H13 C1 H11 109.470 3.000 CAC H12 C1 H11 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period CAC var_1 O2 AS C2 H21 0.000 20.000 1 CAC var_2 O2 AS C1 H11 0.000 20.000 1 # data_comp_CAM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CAM O O O 0.000 CAM C2 C C 0.000 CAM C1 C CT 0.000 CAM C10 C CH3 0.000 CAM H103 H HCH3 0.000 CAM H102 H HCH3 0.000 CAM H101 H HCH3 0.000 CAM C3 C CH2 0.000 CAM H31 H HCH2 0.000 CAM H32 H HCH2 0.000 CAM C4 C CH1 0.000 CAM H4 H HCH1 0.000 CAM C7 C CT 0.000 CAM C9 C CH3 0.000 CAM H93 H HCH3 0.000 CAM H92 H HCH3 0.000 CAM H91 H HCH3 0.000 CAM C8 C CH3 0.000 CAM H83 H HCH3 0.000 CAM H82 H HCH3 0.000 CAM H81 H HCH3 0.000 CAM C5 C CH2 0.000 CAM H51 H HCH2 0.000 CAM H52 H HCH2 0.000 CAM C6 C CH2 0.000 CAM H62 H HCH2 0.000 CAM H61 H HCH2 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type CAM O n/a C2 START CAM C2 O C3 . CAM C1 C2 C10 . CAM C10 C1 H101 . CAM H103 C10 . . CAM H102 C10 . . CAM H101 C10 . . CAM C3 C2 C4 . CAM H31 C3 . . CAM H32 C3 . . CAM C4 C3 C5 . CAM H4 C4 . . CAM C7 C4 C8 . CAM C9 C7 H91 . CAM H93 C9 . . CAM H92 C9 . . CAM H91 C9 . . CAM C8 C7 H81 . CAM H83 C8 . . CAM H82 C8 . . CAM H81 C8 . . CAM C5 C4 C6 . CAM H51 C5 . . CAM H52 C5 . . CAM C6 C5 H61 . CAM H62 C6 . . CAM H61 C6 . END CAM C1 C6 . ADD CAM C1 C7 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd CAM C2 O coval 1.410 0.020 CAM C1 C2 coval 1.520 0.020 CAM C1 C6 coval 1.524 0.020 CAM C1 C7 coval 1.524 0.020 CAM C10 C1 coval 1.524 0.020 CAM H103 C10 coval 1.090 0.020 CAM H102 C10 coval 1.090 0.020 CAM H101 C10 coval 1.090 0.020 CAM C3 C2 coval 1.510 0.020 CAM H31 C3 coval 1.090 0.020 CAM H32 C3 coval 1.090 0.020 CAM C4 C3 coval 1.524 0.020 CAM H4 C4 coval 1.090 0.020 CAM C7 C4 coval 1.524 0.020 CAM C9 C7 coval 1.524 0.020 CAM H93 C9 coval 1.090 0.020 CAM H92 C9 coval 1.090 0.020 CAM H91 C9 coval 1.090 0.020 CAM C8 C7 coval 1.524 0.020 CAM H83 C8 coval 1.090 0.020 CAM H82 C8 coval 1.090 0.020 CAM H81 C8 coval 1.090 0.020 CAM C5 C4 coval 1.524 0.020 CAM H51 C5 coval 1.090 0.020 CAM H52 C5 coval 1.090 0.020 CAM C6 C5 coval 1.524 0.020 CAM H62 C6 coval 1.090 0.020 CAM H61 C6 coval 1.090 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd CAM O C2 C1 120.500 3.000 CAM O C2 C3 120.500 3.000 CAM C1 C2 C3 120.000 3.000 CAM C2 C1 C10 109.470 3.000 CAM C2 C1 C6 109.470 3.000 CAM C2 C1 C7 111.000 3.000 CAM C6 C1 C7 111.000 3.000 CAM C10 C1 C6 111.000 3.000 CAM C10 C1 C7 111.000 3.000 CAM C1 C10 H103 109.470 3.000 CAM C1 C10 H102 109.470 3.000 CAM C1 C10 H101 109.470 3.000 CAM H103 C10 H102 109.470 3.000 CAM H103 C10 H101 109.470 3.000 CAM H102 C10 H101 109.470 3.000 CAM C2 C3 H31 109.470 3.000 CAM C2 C3 H32 109.470 3.000 CAM C2 C3 C4 109.470 3.000 CAM H31 C3 H32 107.900 3.000 CAM H31 C3 C4 109.470 3.000 CAM H32 C3 C4 109.470 3.000 CAM C3 C4 H4 108.340 3.000 CAM C3 C4 C7 111.000 3.000 CAM C3 C4 C5 109.470 3.000 CAM H4 C4 C7 108.340 3.000 CAM H4 C4 C5 108.340 3.000 CAM C7 C4 C5 111.000 3.000 CAM C4 C7 C9 111.000 3.000 CAM C4 C7 C8 111.000 3.000 CAM C4 C7 C1 111.000 3.000 CAM C9 C7 C8 111.000 3.000 CAM C9 C7 C1 111.000 3.000 CAM C8 C7 C1 111.000 3.000 CAM C7 C9 H93 109.470 3.000 CAM C7 C9 H92 109.470 3.000 CAM C7 C9 H91 109.470 3.000 CAM H93 C9 H92 109.470 3.000 CAM H93 C9 H91 109.470 3.000 CAM H92 C9 H91 109.470 3.000 CAM C7 C8 H83 109.470 3.000 CAM C7 C8 H82 109.470 3.000 CAM C7 C8 H81 109.470 3.000 CAM H83 C8 H82 109.470 3.000 CAM H83 C8 H81 109.470 3.000 CAM H82 C8 H81 109.470 3.000 CAM C4 C5 H51 109.470 3.000 CAM C4 C5 H52 109.470 3.000 CAM C4 C5 C6 111.000 3.000 CAM H51 C5 H52 107.900 3.000 CAM H51 C5 C6 109.470 3.000 CAM H52 C5 C6 109.470 3.000 CAM C5 C6 H62 109.470 3.000 CAM C5 C6 H61 109.470 3.000 CAM C5 C6 C1 111.000 3.000 CAM H62 C6 H61 107.900 3.000 CAM H62 C6 C1 109.470 3.000 CAM H61 C6 C1 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period CAM var_1 O C2 C1 C10 26.451 20.000 1 CAM var_2 O C2 C1 C6 -108.316 20.000 1 CAM var_3 O C2 C1 C7 145.476 20.000 1 CAM var_4 C2 C1 C10 H101 0.000 20.000 1 CAM var_5 O C2 C3 C4 -179.881 20.000 3 CAM var_6 C2 C3 C4 C5 -68.227 20.000 3 CAM var_7 C3 C4 C7 C8 57.879 20.000 1 CAM var_8 C3 C4 C7 C1 -58.763 20.000 1 CAM var_9 C4 C7 C9 H91 0.000 20.000 1 CAM var_10 C4 C7 C8 H81 0.000 20.000 1 CAM var_11 C3 C4 C5 C6 77.120 20.000 3 CAM var_12 C4 C5 C6 C1 -4.483 20.000 3 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd CAM plan-1 C2 0.020 CAM plan-1 C1 0.020 CAM plan-1 O 0.020 CAM plan-1 C3 0.020 # data_comp_CAP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CAP O4P O OP 0.000 CAP P2 P P 0.000 CAP O5P O OH1 0.000 CAP HOP5 H HOH1 0.000 CAP O6P O OH1 0.000 CAP HOP6 H HOH1 0.000 CAP O5 O O2 0.000 CAP C5 C CH2 0.000 CAP H51 H HCH2 0.000 CAP H52 H HCH2 0.000 CAP C4 C CH1 0.000 CAP H4 H HCH1 0.000 CAP O4 O OH1 0.000 CAP HO4 H HOH1 0.000 CAP C3 C CH1 0.000 CAP H3 H HCH1 0.000 CAP O3 O OH1 0.000 CAP HO3 H HOH1 0.000 CAP C2 C CT 0.000 CAP O2 O OH1 0.000 CAP HO2 H HOH1 0.000 CAP C C C 0.000 CAP O7 O OH1 0.000 CAP HO7 H HOH1 0.000 CAP O6 O O 0.000 CAP C1 C CH2 0.000 CAP H11 H HCH2 0.000 CAP H12 H HCH2 0.000 CAP O1 O O2 0.000 CAP P1 P P 0.000 CAP O1P O OP 0.000 CAP O3P O OH1 0.000 CAP HOP3 H HOH1 0.000 CAP O2P O OH1 0.000 CAP HOP2 H HOH1 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type CAP O4P n/a P2 START CAP P2 O4P O5 . CAP O5P P2 HOP5 . CAP HOP5 O5P . . CAP O6P P2 HOP6 . CAP HOP6 O6P . . CAP O5 P2 C5 . CAP C5 O5 C4 . CAP H51 C5 . . CAP H52 C5 . . CAP C4 C5 C3 . CAP H4 C4 . . CAP O4 C4 HO4 . CAP HO4 O4 . . CAP C3 C4 C2 . CAP H3 C3 . . CAP O3 C3 HO3 . CAP HO3 O3 . . CAP C2 C3 C1 . CAP O2 C2 HO2 . CAP HO2 O2 . . CAP C C2 O6 . CAP O7 C HO7 . CAP HO7 O7 . . CAP O6 C . . CAP C1 C2 O1 . CAP H11 C1 . . CAP H12 C1 . . CAP O1 C1 P1 . CAP P1 O1 O2P . CAP O1P P1 . . CAP O3P P1 HOP3 . CAP HOP3 O3P . . CAP O2P P1 HOP2 . CAP HOP2 O2P . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd CAP P2 O4P coval 1.480 0.020 CAP O5P P2 coval 1.540 0.020 CAP HOP5 O5P coval 0.980 0.020 CAP O6P P2 coval 1.540 0.020 CAP HOP6 O6P coval 0.980 0.020 CAP O5 P2 coval 1.610 0.020 CAP C5 O5 coval 1.410 0.020 CAP H51 C5 coval 1.090 0.020 CAP H52 C5 coval 1.090 0.020 CAP C4 C5 coval 1.524 0.020 CAP H4 C4 coval 1.090 0.020 CAP O4 C4 coval 1.410 0.020 CAP HO4 O4 coval 0.980 0.020 CAP C3 C4 coval 1.524 0.020 CAP H3 C3 coval 1.090 0.020 CAP O3 C3 coval 1.410 0.020 CAP HO3 O3 coval 0.980 0.020 CAP C2 C3 coval 1.524 0.020 CAP O2 C2 coval 1.450 0.020 CAP HO2 O2 coval 0.980 0.020 CAP C C2 coval 1.520 0.020 CAP O7 C coval 1.310 0.020 CAP HO7 O7 coval 0.980 0.020 CAP O6 C coval 1.410 0.020 CAP C1 C2 coval 1.524 0.020 CAP H11 C1 coval 1.090 0.020 CAP H12 C1 coval 1.090 0.020 CAP O1 C1 coval 1.410 0.020 CAP P1 O1 coval 1.610 0.020 CAP O1P P1 coval 1.480 0.020 CAP O3P P1 coval 1.540 0.020 CAP HOP3 O3P coval 0.980 0.020 CAP O2P P1 coval 1.540 0.020 CAP HOP2 O2P coval 0.980 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd CAP O4P P2 O5P 109.500 3.000 CAP O4P P2 O6P 109.500 3.000 CAP O4P P2 O5 108.200 3.000 CAP O5P P2 O6P 109.500 3.000 CAP O5P P2 O5 109.500 3.000 CAP O6P P2 O5 109.500 3.000 CAP P2 O5P HOP5 120.000 3.000 CAP P2 O6P HOP6 120.000 3.000 CAP P2 O5 C5 120.500 3.000 CAP O5 C5 H51 109.470 3.000 CAP O5 C5 H52 109.470 3.000 CAP O5 C5 C4 109.470 3.000 CAP H51 C5 H52 107.900 3.000 CAP H51 C5 C4 109.470 3.000 CAP H52 C5 C4 109.470 3.000 CAP C5 C4 H4 108.340 3.000 CAP C5 C4 O4 109.470 3.000 CAP C5 C4 C3 111.000 3.000 CAP H4 C4 O4 109.470 3.000 CAP H4 C4 C3 108.340 3.000 CAP O4 C4 C3 109.470 3.000 CAP C4 O4 HO4 109.470 3.000 CAP C4 C3 H3 108.340 3.000 CAP C4 C3 O3 109.470 3.000 CAP C4 C3 C2 111.000 3.000 CAP H3 C3 O3 109.470 3.000 CAP H3 C3 C2 108.340 3.000 CAP O3 C3 C2 109.470 3.000 CAP C3 O3 HO3 109.470 3.000 CAP C3 C2 O2 109.470 3.000 CAP C3 C2 C 109.470 3.000 CAP C3 C2 C1 111.000 3.000 CAP O2 C2 C 109.470 3.000 CAP O2 C2 C1 109.470 3.000 CAP C C2 C1 109.470 3.000 CAP C2 O2 HO2 109.470 3.000 CAP C2 C O7 120.000 3.000 CAP C2 C O6 120.500 3.000 CAP O7 C O6 119.000 3.000 CAP C O7 HO7 109.470 3.000 CAP C2 C1 H11 109.470 3.000 CAP C2 C1 H12 109.470 3.000 CAP C2 C1 O1 109.500 3.000 CAP H11 C1 H12 107.900 3.000 CAP H11 C1 O1 109.470 3.000 CAP H12 C1 O1 109.470 3.000 CAP C1 O1 P1 120.500 3.000 CAP O1 P1 O1P 108.200 3.000 CAP O1 P1 O3P 109.500 3.000 CAP O1 P1 O2P 109.500 3.000 CAP O1P P1 O3P 109.500 3.000 CAP O1P P1 O2P 109.500 3.000 CAP O3P P1 O2P 109.500 3.000 CAP P1 O3P HOP3 120.000 3.000 CAP P1 O2P HOP2 120.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period CAP var_1 O4P P2 O5P HOP5 0.000 20.000 1 CAP var_2 O4P P2 O6P HOP6 0.000 20.000 1 CAP var_3 O4P P2 O5 C5 160.556 20.000 1 CAP var_4 P2 O5 C5 C4 -115.831 20.000 1 CAP var_5 O5 C5 C4 C3 174.505 20.000 3 CAP var_6 C5 C4 O4 HO4 0.000 20.000 1 CAP var_7 C5 C4 C3 C2 145.716 20.000 3 CAP var_8 C4 C3 O3 HO3 0.000 20.000 1 CAP var_9 C4 C3 C2 C1 68.436 20.000 1 CAP var_10 C3 C2 O2 HO2 0.000 20.000 1 CAP var_11 C3 C2 C O6 -81.863 20.000 1 CAP var_12 C2 C O7 HO7 0.000 20.000 1 CAP var_13 C3 C2 C1 O1 172.972 20.000 1 CAP var_14 C2 C1 O1 P1 -179.250 20.000 1 CAP var_15 C1 O1 P1 O2P 53.659 20.000 1 CAP var_16 O1 P1 O3P HOP3 0.000 20.000 1 CAP var_17 O1 P1 O2P HOP2 0.000 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign CAP chir_01 C3 C2 C4 O3 negativ CAP chir_02 C4 C3 C5 O4 negativ loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd CAP plan-1 C 0.020 CAP plan-1 C2 0.020 CAP plan-1 O6 0.020 CAP plan-1 O7 0.020 # data_comp_CBX # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CBX O1 O O 0.000 CBX C C C 0.000 CBX O2 O OH1 0.000 CBX HO2 H HOH1 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type CBX O1 n/a C START CBX C O1 O2 . CBX O2 C HO2 . CBX HO2 O2 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd CBX C O1 coval 1.300 0.020 CBX O2 C coval 1.300 0.020 CBX HO2 O2 coval 0.980 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd CBX O1 C O2 119.000 3.000 CBX C O2 HO2 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period CBX var_1 O1 C O2 HO2 0.000 20.000 1 # data_comp_CBZ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CBZ O1 O O 0.000 CBZ C C C 0.000 CBZ O2 O O2 0.000 CBZ C1, C CH2 0.000 CBZ H1,1 H HCH2 0.000 CBZ H1,2 H HCH2 0.000 CBZ C1 C CR6 0.000 CBZ C2 C CR16 0.000 CBZ H2 H HCR6 0.000 CBZ C3 C CR16 0.000 CBZ H3 H HCR6 0.000 CBZ C4 C CR16 0.000 CBZ H4 H HCR6 0.000 CBZ C5 C CR16 0.000 CBZ H5 H HCR6 0.000 CBZ C6 C CR16 0.000 CBZ H6 H HCR6 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type CBZ O1 n/a C START CBZ C O1 O2 . CBZ O2 C C1, . CBZ C1, O2 C1 . CBZ H1,1 C1, . . CBZ H1,2 C1, . . CBZ C1 C1, C2 . CBZ C2 C1 C3 . CBZ H2 C2 . . CBZ C3 C2 C4 . CBZ H3 C3 . . CBZ C4 C3 C5 . CBZ H4 C4 . . CBZ C5 C4 C6 . CBZ H5 C5 . . CBZ C6 C5 H6 . CBZ H6 C6 . END CBZ C1 C6 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd CBZ C O1 coval 1.410 0.020 CBZ O2 C coval 1.250 0.020 CBZ C1, O2 coval 1.410 0.020 CBZ H1,1 C1, coval 1.090 0.020 CBZ H1,2 C1, coval 1.090 0.020 CBZ C1 C1, coval 1.511 0.020 CBZ C1 C6 coval 1.390 0.020 CBZ C2 C1 coval 1.390 0.020 CBZ H2 C2 coval 1.090 0.020 CBZ C3 C2 coval 1.390 0.020 CBZ H3 C3 coval 1.090 0.020 CBZ C4 C3 coval 1.390 0.020 CBZ H4 C4 coval 1.090 0.020 CBZ C5 C4 coval 1.390 0.020 CBZ H5 C5 coval 1.090 0.020 CBZ C6 C5 coval 1.390 0.020 CBZ H6 C6 coval 1.090 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd CBZ O1 C O2 119.000 3.000 CBZ C O2 C1, 120.000 3.000 CBZ O2 C1, H1,1 109.470 3.000 CBZ O2 C1, H1,2 109.470 3.000 CBZ O2 C1, C1 109.470 3.000 CBZ H1,1 C1, H1,2 107.900 3.000 CBZ H1,1 C1, C1 109.470 3.000 CBZ H1,2 C1, C1 109.470 3.000 CBZ C1, C1 C2 120.000 3.000 CBZ C1, C1 C6 120.000 3.000 CBZ C2 C1 C6 120.000 3.000 CBZ C1 C2 H2 120.000 3.000 CBZ C1 C2 C3 120.000 3.000 CBZ H2 C2 C3 120.000 3.000 CBZ C2 C3 H3 120.000 3.000 CBZ C2 C3 C4 120.000 3.000 CBZ H3 C3 C4 120.000 3.000 CBZ C3 C4 H4 120.000 3.000 CBZ C3 C4 C5 120.000 3.000 CBZ H4 C4 C5 120.000 3.000 CBZ C4 C5 H5 120.000 3.000 CBZ C4 C5 C6 120.000 3.000 CBZ H5 C5 C6 120.000 3.000 CBZ C5 C6 H6 120.000 3.000 CBZ C5 C6 C1 120.000 3.000 CBZ H6 C6 C1 120.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period CBZ var_1 O1 C O2 C1, -36.548 20.000 1 CBZ var_2 C O2 C1, C1 -45.422 20.000 1 CBZ var_3 O2 C1, C1 C2 -72.236 20.000 2 CBZ var_4 O2 C1, C1 C6 101.958 20.000 2 CBZ CONST_1 C1, C1 C2 C3 180.000 0.000 0 CBZ CONST_2 C1 C2 C3 C4 180.000 0.000 0 CBZ CONST_3 C2 C3 C4 C5 0.000 0.000 0 CBZ CONST_4 C3 C4 C5 C6 0.000 0.000 0 CBZ CONST_5 C4 C5 C6 C1 180.000 0.000 0 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd CBZ plan-1 C1 0.020 CBZ plan-1 C1, 0.020 CBZ plan-1 C2 0.020 CBZ plan-1 C6 0.020 CBZ plan-1 C3 0.020 CBZ plan-1 C4 0.020 CBZ plan-1 C5 0.020 # data_comp_CB3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CB3 O1 O O 0.000 CB3 CT C C 0.000 CB3 O2 O OH1 0.000 CB3 HO2 H HOH1 0.000 CB3 CA C CH1 0.000 CB3 HA H HCH1 0.000 CB3 CB C CH2 0.000 CB3 HB1 H HCH2 0.000 CB3 HB2 H HCH2 0.000 CB3 CG C CH2 0.000 CB3 HG1 H HCH2 0.000 CB3 HG2 H HCH2 0.000 CB3 CD C C 0.000 CB3 OE2 O OH1 0.000 CB3 HOE2 H HOH1 0.000 CB3 OE1 O O 0.000 CB3 N N NH1 0.000 CB3 HN H HNH1 0.000 CB3 C C C 0.000 CB3 O O O 0.000 CB3 C11 C CR6 0.000 CB3 C12 C CR16 0.000 CB3 H12 H HCR6 0.000 CB3 C13 C CR16 0.000 CB3 H13 H HCR6 0.000 CB3 C14 C CR6 0.000 CB3 C15 C CR16 0.000 CB3 H15 H HCR6 0.000 CB3 C16 C CR16 0.000 CB3 H16 H HCR6 0.000 CB3 N10 N N 0.000 CB3 CP1 C CH2 0.000 CB3 HP11 H HCH2 0.000 CB3 HP12 H HCH2 0.000 CB3 CP2 C C 0.000 CB3 CP3 C CH1 0.000 CB3 HP3 H HCH1 0.000 CB3 C9 C CH2 0.000 CB3 H91 H HCH2 0.000 CB3 H92 H HCH2 0.000 CB3 C6 C CR6 0.000 CB3 C7 C CR16 0.000 CB3 H7 H HCR6 0.000 CB3 C8 C CR16 0.000 CB3 H8 H HCR6 0.000 CB3 C8A C CR66 0.000 CB3 C4A C CR66 0.000 CB3 C5 C CR16 0.000 CB3 H5 H HCR6 0.000 CB3 C4 C CR6 0.000 CB3 O4 O O 0.000 CB3 N3 N NR16 0.000 CB3 C2 C CR6 0.000 CB3 NA2 N NH2 0.000 CB3 HN22 H HNH2 0.000 CB3 HN21 H HNH2 0.000 CB3 N1 N NR16 0.000 CB3 HN1 H HNR6 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type CB3 O1 n/a CT START CB3 CT O1 CA . CB3 O2 CT HO2 . CB3 HO2 O2 . . CB3 CA CT N . CB3 HA CA . . CB3 CB CA CG . CB3 HB1 CB . . CB3 HB2 CB . . CB3 CG CB CD . CB3 HG1 CG . . CB3 HG2 CG . . CB3 CD CG OE1 . CB3 OE2 CD HOE2 . CB3 HOE2 OE2 . . CB3 OE1 CD . . CB3 N CA C . CB3 HN N . . CB3 C N C11 . CB3 O C . . CB3 C11 C C12 . CB3 C12 C11 C13 . CB3 H12 C12 . . CB3 C13 C12 C14 . CB3 H13 C13 . . CB3 C14 C13 N10 . CB3 C15 C14 C16 . CB3 H15 C15 . . CB3 C16 C15 H16 . CB3 H16 C16 . . CB3 N10 C14 C9 . CB3 CP1 N10 CP2 . CB3 HP11 CP1 . . CB3 HP12 CP1 . . CB3 CP2 CP1 CP3 . CB3 CP3 CP2 HP3 . CB3 HP3 CP3 . . CB3 C9 N10 C6 . CB3 H91 C9 . . CB3 H92 C9 . . CB3 C6 C9 C7 . CB3 C7 C6 C8 . CB3 H7 C7 . . CB3 C8 C7 C8A . CB3 H8 C8 . . CB3 C8A C8 C4A . CB3 C4A C8A C4 . CB3 C5 C4A H5 . CB3 H5 C5 . . CB3 C4 C4A N3 . CB3 O4 C4 . . CB3 N3 C4 C2 . CB3 C2 N3 N1 . CB3 NA2 C2 HN21 . CB3 HN22 NA2 . . CB3 HN21 NA2 . . CB3 N1 C2 HN1 . CB3 HN1 N1 . END CB3 N1 C8A . ADD CB3 C5 C6 . ADD CB3 C11 C16 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd CB3 CT O1 coval 1.310 0.020 CB3 O2 CT coval 1.310 0.020 CB3 HO2 O2 coval 0.980 0.020 CB3 CA CT coval 1.500 0.020 CB3 HA CA coval 1.090 0.020 CB3 CB CA coval 1.524 0.020 CB3 HB1 CB coval 1.090 0.020 CB3 HB2 CB coval 1.090 0.020 CB3 CG CB coval 1.524 0.020 CB3 HG1 CG coval 1.090 0.020 CB3 HG2 CG coval 1.090 0.020 CB3 CD CG coval 1.510 0.020 CB3 OE2 CD coval 1.310 0.020 CB3 HOE2 OE2 coval 0.980 0.020 CB3 OE1 CD coval 1.410 0.020 CB3 N CA coval 1.450 0.020 CB3 HN N coval 1.010 0.020 CB3 C N coval 1.330 0.020 CB3 O C coval 1.310 0.020 CB3 C11 C coval 1.500 0.020 CB3 C11 C16 coval 1.390 0.020 CB3 C12 C11 coval 1.390 0.020 CB3 H12 C12 coval 1.090 0.020 CB3 C13 C12 coval 1.390 0.020 CB3 H13 C13 coval 1.090 0.020 CB3 C14 C13 coval 1.390 0.020 CB3 C15 C14 coval 1.390 0.020 CB3 H15 C15 coval 1.090 0.020 CB3 C16 C15 coval 1.390 0.020 CB3 H16 C16 coval 1.090 0.020 CB3 N10 C14 coval 1.420 0.020 CB3 CP1 N10 coval 1.450 0.020 CB3 HP11 CP1 coval 1.090 0.020 CB3 HP12 CP1 coval 1.090 0.020 CB3 CP2 CP1 coval 1.510 0.020 CB3 CP3 CP2 coval 1.200 0.020 CB3 HP3 CP3 coval 1.090 0.020 CB3 C9 N10 coval 1.450 0.020 CB3 H91 C9 coval 1.090 0.020 CB3 H92 C9 coval 1.090 0.020 CB3 C6 C9 coval 1.511 0.020 CB3 C7 C6 coval 1.390 0.020 CB3 H7 C7 coval 1.090 0.020 CB3 C8 C7 coval 1.390 0.020 CB3 H8 C8 coval 1.090 0.020 CB3 C8A C8 coval 1.390 0.020 CB3 C4A C8A coval 1.390 0.020 CB3 C5 C4A coval 1.390 0.020 CB3 C5 C6 coval 1.390 0.020 CB3 H5 C5 coval 1.090 0.020 CB3 C4 C4A coval 1.390 0.020 CB3 O4 C4 coval 1.230 0.020 CB3 N3 C4 coval 1.380 0.020 CB3 C2 N3 coval 1.380 0.020 CB3 NA2 C2 coval 1.330 0.020 CB3 HN22 NA2 coval 1.015 0.020 CB3 HN21 NA2 coval 1.015 0.020 CB3 N1 C2 coval 1.380 0.020 CB3 N1 C8A coval 1.380 0.020 CB3 HN1 N1 coval 1.040 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd CB3 O1 CT O2 119.000 3.000 CB3 O1 CT CA 120.500 3.000 CB3 O2 CT CA 120.000 3.000 CB3 CT O2 HO2 109.470 3.000 CB3 CT CA HA 108.810 3.000 CB3 CT CA CB 109.470 3.000 CB3 CT CA N 111.600 3.000 CB3 HA CA CB 108.340 3.000 CB3 HA CA N 108.550 3.000 CB3 CB CA N 110.000 3.000 CB3 CA CB HB1 109.470 3.000 CB3 CA CB HB2 109.470 3.000 CB3 CA CB CG 111.000 3.000 CB3 HB1 CB HB2 107.900 3.000 CB3 HB1 CB CG 109.470 3.000 CB3 HB2 CB CG 109.470 3.000 CB3 CB CG HG1 109.470 3.000 CB3 CB CG HG2 109.470 3.000 CB3 CB CG CD 109.470 3.000 CB3 HG1 CG HG2 107.900 3.000 CB3 HG1 CG CD 109.470 3.000 CB3 HG2 CG CD 109.470 3.000 CB3 CG CD OE2 120.500 3.000 CB3 CG CD OE1 120.500 3.000 CB3 OE2 CD OE1 119.000 3.000 CB3 CD OE2 HOE2 109.470 3.000 CB3 CA N HN 118.500 3.000 CB3 CA N C 121.500 3.000 CB3 HN N C 120.000 3.000 CB3 N C O 123.000 3.000 CB3 N C C11 120.000 3.000 CB3 O C C11 120.500 3.000 CB3 C C11 C12 120.000 3.000 CB3 C C11 C16 120.000 3.000 CB3 C12 C11 C16 120.000 3.000 CB3 C11 C12 H12 120.000 3.000 CB3 C11 C12 C13 120.000 3.000 CB3 H12 C12 C13 120.000 3.000 CB3 C12 C13 H13 120.000 3.000 CB3 C12 C13 C14 120.000 3.000 CB3 H13 C13 C14 120.000 3.000 CB3 C13 C14 C15 120.000 3.000 CB3 C13 C14 N10 120.000 3.000 CB3 C15 C14 N10 120.000 3.000 CB3 C14 C15 H15 120.000 3.000 CB3 C14 C15 C16 120.000 3.000 CB3 H15 C15 C16 120.000 3.000 CB3 C15 C16 H16 120.000 3.000 CB3 C15 C16 C11 120.000 3.000 CB3 H16 C16 C11 120.000 3.000 CB3 C14 N10 CP1 120.000 3.000 CB3 C14 N10 C9 120.000 3.000 CB3 CP1 N10 C9 120.000 3.000 CB3 N10 CP1 HP11 109.470 3.000 CB3 N10 CP1 HP12 109.470 3.000 CB3 N10 CP1 CP2 109.500 3.000 CB3 HP11 CP1 HP12 107.900 3.000 CB3 HP11 CP1 CP2 109.470 3.000 CB3 HP12 CP1 CP2 109.470 3.000 CB3 CP1 CP2 CP3 180.000 3.000 CB3 CP2 CP3 HP3 108.810 3.000 CB3 N10 C9 H91 109.470 3.000 CB3 N10 C9 H92 109.470 3.000 CB3 N10 C9 C6 109.470 3.000 CB3 H91 C9 H92 107.900 3.000 CB3 H91 C9 C6 109.470 3.000 CB3 H92 C9 C6 109.470 3.000 CB3 C9 C6 C7 120.000 3.000 CB3 C9 C6 C5 120.000 3.000 CB3 C7 C6 C5 120.000 3.000 CB3 C6 C7 H7 120.000 3.000 CB3 C6 C7 C8 120.000 3.000 CB3 H7 C7 C8 120.000 3.000 CB3 C7 C8 H8 120.000 3.000 CB3 C7 C8 C8A 120.000 3.000 CB3 H8 C8 C8A 120.000 3.000 CB3 C8 C8A C4A 120.000 3.000 CB3 C8 C8A N1 120.000 3.000 CB3 C4A C8A N1 120.000 3.000 CB3 C8A C4A C5 120.000 3.000 CB3 C8A C4A C4 120.000 3.000 CB3 C5 C4A C4 120.000 3.000 CB3 C4A C5 H5 120.000 3.000 CB3 C4A C5 C6 120.000 3.000 CB3 H5 C5 C6 120.000 3.000 CB3 C4A C4 O4 120.000 3.000 CB3 C4A C4 N3 120.000 3.000 CB3 O4 C4 N3 120.000 3.000 CB3 C4 N3 C2 120.000 3.000 CB3 N3 C2 NA2 120.000 3.000 CB3 N3 C2 N1 120.000 3.000 CB3 NA2 C2 N1 120.000 3.000 CB3 C2 NA2 HN22 120.000 3.000 CB3 C2 NA2 HN21 120.000 3.000 CB3 HN22 NA2 HN21 120.000 3.000 CB3 C2 N1 HN1 120.000 3.000 CB3 C2 N1 C8A 120.000 3.000 CB3 HN1 N1 C8A 120.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period CB3 var_1 O1 CT O2 HO2 0.000 20.000 1 CB3 var_2 O1 CT CA N -75.386 20.000 3 CB3 var_3 CT CA CB CG 131.514 20.000 3 CB3 var_4 CA CB CG CD 90.852 20.000 3 CB3 var_5 CB CG CD OE1 -144.438 20.000 3 CB3 var_6 CG CD OE2 HOE2 0.000 20.000 1 CB3 var_7 CT CA N C 45.742 20.000 3 CB3 CONST_1 CA N C C11 180.000 0.000 0 CB3 var_8 N C C11 C12 157.117 20.000 1 CB3 var_9 N C C11 C16 -25.215 20.000 1 CB3 CONST_2 C C11 C12 C13 0.000 0.000 0 CB3 CONST_3 C11 C12 C13 C14 0.000 0.000 0 CB3 CONST_4 C12 C13 C14 N10 0.000 0.000 0 CB3 CONST_5 C13 C14 C15 C16 0.000 0.000 0 CB3 CONST_6 C14 C15 C16 C11 0.000 0.000 0 CB3 var_10 C13 C14 N10 C9 26.789 20.000 1 CB3 var_11 C14 N10 CP1 CP2 -67.673 20.000 1 CB3 var_12 N10 CP1 CP2 CP3 -134.814 20.000 3 CB3 var_13 CP1 CP2 CP3 HP3 0.000 20.000 3 CB3 var_14 C14 N10 C9 C6 43.402 20.000 1 CB3 var_15 N10 C9 C6 C7 -162.167 20.000 2 CB3 var_16 N10 C9 C6 C5 23.607 20.000 2 CB3 CONST_7 C9 C6 C7 C8 180.000 0.000 0 CB3 CONST_8 C6 C7 C8 C8A 0.000 0.000 0 CB3 CONST_9 C7 C8 C8A C4A 0.000 0.000 0 CB3 CONST_10 C7 C8 C8A N1 180.000 0.000 0 CB3 CONST_11 C8 C8A C4A C4 180.000 0.000 0 CB3 CONST_12 C8A C4A C5 C6 0.000 0.000 0 CB3 CONST_13 C8A C4A C4 N3 0.000 0.000 0 CB3 CONST_14 C4A C4 N3 C2 0.000 0.000 0 CB3 CONST_15 C4 N3 C2 N1 0.000 0.000 0 CB3 var_17 N3 C2 NA2 HN21 0.000 20.000 1 CB3 CONST_16 N3 C2 N1 C8A 0.000 0.000 0 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign CB3 chir_02 CA N CB CT negativ loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd CB3 plan-1 C2 0.020 CB3 plan-1 N1 0.020 CB3 plan-1 NA2 0.020 CB3 plan-1 N3 0.020 CB3 plan-1 C4 0.020 CB3 plan-1 C4A 0.020 CB3 plan-1 C5 0.020 CB3 plan-1 C6 0.020 CB3 plan-1 C7 0.020 CB3 plan-1 C8 0.020 CB3 plan-1 C8A 0.020 CB3 plan-1 C9 0.020 CB3 plan-2 C 0.020 CB3 plan-2 N10 0.020 CB3 plan-2 CP1 0.020 CB3 plan-2 C9 0.020 CB3 plan-2 C11 0.020 CB3 plan-2 C12 0.020 CB3 plan-2 C16 0.020 CB3 plan-2 C 0.020 CB3 plan-2 C13 0.020 CB3 plan-2 C14 0.020 CB3 plan-2 C15 0.020 CB3 plan-3 CD 0.020 CB3 plan-3 CG 0.020 CB3 plan-3 OE1 0.020 CB3 plan-3 OE2 0.020 CB3 plan-4 CT 0.020 CB3 plan-4 CA 0.020 CB3 plan-4 O1 0.020 CB3 plan-4 O2 0.020 CB3 plan-5 N 0.020 CB3 plan-5 C 0.020 CB3 plan-5 O 0.020 CB3 plan-5 C11 0.020 CB3 plan-5 CA 0.020 # data_comp_CIT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CIT O5 O O 0.000 CIT C6 C C 0.000 CIT O6 O OH1 0.000 CIT HO6 H HOH1 0.000 CIT C3 C CT 0.000 CIT O7 O OH1 0.000 CIT HO7 H HOH1 0.000 CIT C4 C CH2 0.000 CIT H41 H HCH2 0.000 CIT H42 H HCH2 0.000 CIT C5 C C 0.000 CIT O4 O OH1 0.000 CIT HO4 H HOH1 0.000 CIT O3 O O 0.000 CIT C2 C CH2 0.000 CIT H21 H HCH2 0.000 CIT H22 H HCH2 0.000 CIT C1 C C 0.000 CIT O1 O O 0.000 CIT O2 O OH1 0.000 CIT HO2 H HOH1 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type CIT O5 n/a C6 START CIT C6 O5 C3 . CIT O6 C6 HO6 . CIT HO6 O6 . . CIT C3 C6 C2 . CIT O7 C3 HO7 . CIT HO7 O7 . . CIT C4 C3 C5 . CIT H41 C4 . . CIT H42 C4 . . CIT C5 C4 O3 . CIT O4 C5 HO4 . CIT HO4 O4 . . CIT O3 C5 . . CIT C2 C3 C1 . CIT H21 C2 . . CIT H22 C2 . . CIT C1 C2 O2 . CIT O1 C1 . . CIT O2 C1 HO2 . CIT HO2 O2 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd CIT C6 O5 coval 1.250 0.020 CIT O6 C6 coval 1.250 0.020 CIT HO6 O6 coval 0.980 0.020 CIT C3 C6 coval 1.520 0.020 CIT O7 C3 coval 1.450 0.020 CIT HO7 O7 coval 0.980 0.020 CIT C4 C3 coval 1.524 0.020 CIT H41 C4 coval 1.090 0.020 CIT H42 C4 coval 1.090 0.020 CIT C5 C4 coval 1.510 0.020 CIT O4 C5 coval 1.250 0.020 CIT HO4 O4 coval 0.980 0.020 CIT O3 C5 coval 1.250 0.020 CIT C2 C3 coval 1.524 0.020 CIT H21 C2 coval 1.090 0.020 CIT H22 C2 coval 1.090 0.020 CIT C1 C2 coval 1.510 0.020 CIT O1 C1 coval 1.250 0.020 CIT O2 C1 coval 1.250 0.020 CIT HO2 O2 coval 0.980 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd CIT O5 C6 O6 119.000 3.000 CIT O5 C6 C3 120.500 3.000 CIT O6 C6 C3 120.000 3.000 CIT C6 O6 HO6 109.470 3.000 CIT C6 C3 O7 109.470 3.000 CIT C6 C3 C4 109.470 3.000 CIT C6 C3 C2 109.470 3.000 CIT O7 C3 C4 109.470 3.000 CIT O7 C3 C2 109.470 3.000 CIT C4 C3 C2 111.000 3.000 CIT C3 O7 HO7 109.470 3.000 CIT C3 C4 H41 109.470 3.000 CIT C3 C4 H42 109.470 3.000 CIT C3 C4 C5 109.470 3.000 CIT H41 C4 H42 107.900 3.000 CIT H41 C4 C5 109.470 3.000 CIT H42 C4 C5 109.470 3.000 CIT C4 C5 O4 120.500 3.000 CIT C4 C5 O3 120.500 3.000 CIT O4 C5 O3 119.000 3.000 CIT C5 O4 HO4 109.470 3.000 CIT C3 C2 H21 109.470 3.000 CIT C3 C2 H22 109.470 3.000 CIT C3 C2 C1 109.470 3.000 CIT H21 C2 H22 107.900 3.000 CIT H21 C2 C1 109.470 3.000 CIT H22 C2 C1 109.470 3.000 CIT C2 C1 O1 120.500 3.000 CIT C2 C1 O2 120.500 3.000 CIT O1 C1 O2 119.000 3.000 CIT C1 O2 HO2 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period CIT var_1 O5 C6 O6 HO6 0.000 20.000 1 CIT var_2 O5 C6 C3 C2 24.902 20.000 1 CIT var_3 C6 C3 O7 HO7 0.000 20.000 1 CIT var_4 C6 C3 C4 C5 177.605 20.000 1 CIT var_5 C3 C4 C5 O3 -108.825 20.000 3 CIT var_6 C4 C5 O4 HO4 0.000 20.000 1 CIT var_7 C6 C3 C2 C1 65.040 20.000 1 CIT var_8 C3 C2 C1 O2 -1.597 20.000 3 CIT var_9 C2 C1 O2 HO2 0.000 20.000 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd CIT plan-1 C1 0.020 CIT plan-1 O1 0.020 CIT plan-1 O2 0.020 CIT plan-1 C2 0.020 CIT plan-2 C5 0.020 CIT plan-2 C4 0.020 CIT plan-2 O3 0.020 CIT plan-2 O4 0.020 CIT plan-3 C6 0.020 CIT plan-3 C3 0.020 CIT plan-3 O5 0.020 CIT plan-3 O6 0.020 # data_comp_CMP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CMP O1P O OP 0.000 CMP P P P 0.000 CMP O2P O OH1 0.000 CMP HOP2 H HOH1 0.000 CMP O5* O O2 0.000 CMP C5* C CH2 0.000 CMP H5*1 H HCH2 0.000 CMP H5*2 H HCH2 0.000 CMP C4* C CH1 0.000 CMP H4* H HCH1 0.000 CMP O4* O O2 0.000 CMP C3* C CH1 0.000 CMP H3* H HCH1 0.000 CMP O3* O O2 0.000 CMP C2* C CH1 0.000 CMP H2* H HCH1 0.000 CMP O2* O OH1 0.000 CMP HO2* H HOH1 0.000 CMP C1* C CH1 0.000 CMP H1* H HCH1 0.000 CMP N9 N NR5 0.000 CMP C8 C CR15 0.000 CMP H8 H HCR5 0.000 CMP N7 N NR15 0.000 CMP C5 C CR56 0.000 CMP C6 C CR6 0.000 CMP N6 N NH2 0.000 CMP HN62 H HNH2 0.000 CMP HN61 H HNH2 0.000 CMP C4 C CR56 0.000 CMP N3 N NR16 0.000 CMP C2 C CR16 0.000 CMP H2 H HCR6 0.000 CMP N1 N NR16 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type CMP O1P n/a P START CMP P O1P O5* . CMP O2P P HOP2 . CMP HOP2 O2P . . CMP O5* P C5* . CMP C5* O5* C4* . CMP H5*1 C5* . . CMP H5*2 C5* . . CMP C4* C5* C3* . CMP H4* C4* . . CMP O4* C4* . . CMP C3* C4* C2* . CMP H3* C3* . . CMP O3* C3* . . CMP C2* C3* C1* . CMP H2* C2* . . CMP O2* C2* HO2* . CMP HO2* O2* . . CMP C1* C2* N9 . CMP H1* C1* . . CMP N9 C1* C8 . CMP C8 N9 N7 . CMP H8 C8 . . CMP N7 C8 C5 . CMP C5 N7 C4 . CMP C6 C5 N6 . CMP N6 C6 HN61 . CMP HN62 N6 . . CMP HN61 N6 . . CMP C4 C5 N3 . CMP N3 C4 C2 . CMP C2 N3 N1 . CMP H2 C2 . . CMP N1 C2 . END CMP P O3* . ADD CMP O4* C1* . ADD CMP N9 C4 . ADD CMP C6 N1 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd CMP P O1P coval 1.480 0.020 CMP P O3* coval 1.610 0.020 CMP O2P P coval 1.540 0.020 CMP HOP2 O2P coval 0.980 0.020 CMP O5* P coval 1.610 0.020 CMP C5* O5* coval 1.410 0.020 CMP H5*1 C5* coval 1.090 0.020 CMP H5*2 C5* coval 1.090 0.020 CMP C4* C5* coval 1.524 0.020 CMP H4* C4* coval 1.090 0.020 CMP O4* C4* coval 1.410 0.020 CMP O4* C1* coval 1.410 0.020 CMP C3* C4* coval 1.524 0.020 CMP H3* C3* coval 1.090 0.020 CMP O3* C3* coval 1.410 0.020 CMP C2* C3* coval 1.524 0.020 CMP H2* C2* coval 1.090 0.020 CMP O2* C2* coval 1.410 0.020 CMP HO2* O2* coval 0.980 0.020 CMP C1* C2* coval 1.524 0.020 CMP H1* C1* coval 1.090 0.020 CMP N9 C1* coval 1.475 0.020 CMP N9 C4 coval 1.375 0.020 CMP C8 N9 coval 1.370 0.020 CMP H8 C8 coval 1.090 0.020 CMP N7 C8 coval 1.350 0.020 CMP C5 N7 coval 1.350 0.020 CMP C6 C5 coval 1.390 0.020 CMP C6 N1 coval 1.380 0.020 CMP N6 C6 coval 1.330 0.020 CMP HN62 N6 coval 1.015 0.020 CMP HN61 N6 coval 1.015 0.020 CMP C4 C5 coval 1.390 0.020 CMP N3 C4 coval 1.355 0.020 CMP C2 N3 coval 1.380 0.020 CMP H2 C2 coval 1.090 0.020 CMP N1 C2 coval 1.380 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd CMP O1P P O2P 109.500 3.000 CMP O1P P O5* 108.200 3.000 CMP O1P P O3* 108.200 3.000 CMP O2P P O5* 109.500 3.000 CMP O2P P O3* 109.500 3.000 CMP O5* P O3* 102.600 3.000 CMP P O2P HOP2 120.000 3.000 CMP P O5* C5* 120.500 3.000 CMP O5* C5* H5*1 109.470 3.000 CMP O5* C5* H5*2 109.470 3.000 CMP O5* C5* C4* 109.470 3.000 CMP H5*1 C5* H5*2 107.900 3.000 CMP H5*1 C5* C4* 109.470 3.000 CMP H5*2 C5* C4* 109.470 3.000 CMP C5* C4* H4* 108.340 3.000 CMP C5* C4* O4* 109.470 3.000 CMP C5* C4* C3* 111.000 3.000 CMP H4* C4* O4* 109.470 3.000 CMP H4* C4* C3* 108.340 3.000 CMP O4* C4* C3* 109.470 3.000 CMP C4* O4* C1* 111.800 3.000 CMP C4* C3* H3* 108.340 3.000 CMP C4* C3* O3* 109.470 3.000 CMP C4* C3* C2* 111.000 3.000 CMP H3* C3* O3* 109.470 3.000 CMP H3* C3* C2* 108.340 3.000 CMP O3* C3* C2* 109.470 3.000 CMP C3* O3* P 120.500 3.000 CMP C3* C2* H2* 108.340 3.000 CMP C3* C2* O2* 109.470 3.000 CMP C3* C2* C1* 111.000 3.000 CMP H2* C2* O2* 109.470 3.000 CMP H2* C2* C1* 108.340 3.000 CMP O2* C2* C1* 109.470 3.000 CMP C2* O2* HO2* 109.470 3.000 CMP C2* C1* H1* 108.340 3.000 CMP C2* C1* N9 109.470 3.000 CMP C2* C1* O4* 109.470 3.000 CMP H1* C1* N9 109.470 3.000 CMP H1* C1* O4* 109.470 3.000 CMP N9 C1* O4* 109.470 3.000 CMP C1* N9 C8 126.000 3.000 CMP C1* N9 C4 126.000 3.000 CMP C8 N9 C4 108.000 3.000 CMP N9 C8 H8 126.000 3.000 CMP N9 C8 N7 108.000 3.000 CMP H8 C8 N7 126.000 3.000 CMP C8 N7 C5 108.000 3.000 CMP N7 C5 C6 132.000 3.000 CMP N7 C5 C4 108.000 3.000 CMP C6 C5 C4 120.000 3.000 CMP C5 C6 N6 120.000 3.000 CMP C5 C6 N1 120.000 3.000 CMP N6 C6 N1 120.000 3.000 CMP C6 N6 HN62 120.000 3.000 CMP C6 N6 HN61 120.000 3.000 CMP HN62 N6 HN61 120.000 3.000 CMP C5 C4 N3 120.000 3.000 CMP C5 C4 N9 108.000 3.000 CMP N3 C4 N9 132.000 3.000 CMP C4 N3 C2 120.000 3.000 CMP N3 C2 H2 120.000 3.000 CMP N3 C2 N1 120.000 3.000 CMP H2 C2 N1 120.000 3.000 CMP C2 N1 C6 120.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period CMP var_1 O1P P O2P HOP2 0.000 20.000 1 CMP var_2 O1P P O5* C5* 59.987 20.000 1 CMP var_3 P O5* C5* C4* 59.199 20.000 1 CMP var_4 O5* C5* C4* C3* -57.746 20.000 3 CMP var_5 C5* C4* O4* C1* 160.181 20.000 1 CMP var_6 C5* C4* C3* C2* -169.618 20.000 3 CMP var_7 C4* C3* O3* P -59.724 20.000 1 CMP var_8 C4* C3* C2* C1* 37.248 20.000 3 CMP var_9 C3* C2* O2* HO2* 0.000 20.000 1 CMP var_10 C3* C2* C1* N9 105.502 20.000 3 CMP var_11 C3* C2* C1* O4* -13.615 20.000 3 CMP var_12 C2* C1* N9 C8 -57.212 20.000 1 CMP var_13 C2* C1* N9 C4 118.577 20.000 1 CMP CONST_1 C1* N9 C8 N7 180.000 0.000 0 CMP CONST_2 N9 C8 N7 C5 0.000 0.000 0 CMP CONST_3 C8 N7 C5 C4 0.000 0.000 0 CMP CONST_4 N7 C5 C6 N6 0.000 0.000 0 CMP CONST_5 N7 C5 C6 N1 180.000 0.000 0 CMP var_14 C5 C6 N6 HN61 0.000 20.000 1 CMP CONST_6 N7 C5 C4 N3 180.000 0.000 0 CMP CONST_7 N7 C5 C4 N9 0.000 0.000 0 CMP CONST_8 C5 C4 N3 C2 0.000 0.000 0 CMP CONST_9 C4 N3 C2 N1 0.000 0.000 0 CMP CONST_10 N3 C2 N1 C6 0.000 0.000 0 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign CMP chir_01 C4* C5* O4* C3* negativ CMP chir_02 C3* C4* O3* C2* negativ CMP chir_03 C2* C3* O2* C1* negativ CMP chir_04 C1* O4* C2* N9 positiv loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd CMP plan-1 N9 0.020 CMP plan-1 C1* 0.020 CMP plan-1 C8 0.020 CMP plan-1 C4 0.020 CMP plan-1 N7 0.020 CMP plan-1 C5 0.020 CMP plan-1 C6 0.020 CMP plan-1 N1 0.020 CMP plan-1 C2 0.020 CMP plan-1 N3 0.020 # data_comp_COA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge COA PO5 O O 0.000 COA PC5 C C 0.000 COA PN4 N NH1 0.000 COA HN4 H HNH1 0.000 COA PC3 C CH2 0.000 COA H31 H HCH2 0.000 COA H32 H HCH2 0.000 COA PC2 C CH2 0.000 COA H21 H HCH2 0.000 COA H22 H HCH2 0.000 COA PS1 S S 0.000 COA HS1 H HS 0.000 COA PC6 C CH2 0.000 COA H61 H HCH2 0.000 COA H62 H HCH2 0.000 COA PC7 C CH2 0.000 COA H71 H HCH2 0.000 COA H72 H HCH2 0.000 COA PN8 N NH1 0.000 COA HN8 H HNH1 0.000 COA PC9 C C 0.000 COA PO9 O O 0.000 COA PC10 C CH1 0.000 COA H10 H HCH1 0.000 COA PO10 O OH1 0.000 COA HO1 H HOH1 0.000 COA PC11 C CT 0.000 COA PC13 C CH3 0.000 COA H133 H HCH3 0.000 COA H132 H HCH3 0.000 COA H131 H HCH3 0.000 COA PC14 C CH3 0.000 COA H143 H HCH3 0.000 COA H142 H HCH3 0.000 COA H141 H HCH3 0.000 COA PC12 C CH2 0.000 COA H121 H HCH2 0.000 COA H122 H HCH2 0.000 COA AO6 O O2 0.000 COA AP2 P P 0.000 COA AO4 O OP 0.000 COA AO5 O OH1 0.000 COA HOA5 H HOH1 0.000 COA AO3 O O2 0.000 COA AP1 P P 0.000 COA AO1 O OP 0.000 COA AO2 O OH1 0.000 COA HOA2 H HOH1 0.000 COA AO5* O O2 0.000 COA AC5* C CH2 0.000 COA AH51 H HCH2 0.000 COA AH52 H HCH2 0.000 COA AC4* C CH1 0.000 COA AO4* O O2 0.000 COA AH4* H HCH1 0.000 COA AC3* C CH1 0.000 COA AH3* H HCH1 0.000 COA AO3* O O2 0.000 COA AP3* P P 0.000 COA AO9 O OH1 0.000 COA HOA9 H HOH1 0.000 COA AO8 O OH1 0.000 COA HOA8 H HOH1 0.000 COA AO7 O OP 0.000 COA AC2* C CH1 0.000 COA AH2* H HCH1 0.000 COA AO2* O OH1 0.000 COA AHO2 H HOH1 0.000 COA AC1* C CH1 0.000 COA AH1* H HCH1 0.000 COA AN9 N NR5 0.000 COA AC8 C CR15 0.000 COA AH8 H HCR5 0.000 COA AC4 C CR56 0.000 COA AN3 N NR16 0.000 COA AC2 C CR16 0.000 COA AH2 H HCR6 0.000 COA AN1 N NR16 0.000 COA AC5 C CR56 0.000 COA AN7 N NR15 0.000 COA AC6 C CR6 0.000 COA AN6 N NH2 0.000 COA AH62 H HNH2 0.000 COA AH61 H HNH2 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type COA PO5 n/a PC5 START COA PC5 PO5 PC6 . COA PN4 PC5 PC3 . COA HN4 PN4 . . COA PC3 PN4 PC2 . COA H31 PC3 . . COA H32 PC3 . . COA PC2 PC3 PS1 . COA H21 PC2 . . COA H22 PC2 . . COA PS1 PC2 HS1 . COA HS1 PS1 . . COA PC6 PC5 PC7 . COA H61 PC6 . . COA H62 PC6 . . COA PC7 PC6 PN8 . COA H71 PC7 . . COA H72 PC7 . . COA PN8 PC7 PC9 . COA HN8 PN8 . . COA PC9 PN8 PC10 . COA PO9 PC9 . . COA PC10 PC9 PC11 . COA H10 PC10 . . COA PO10 PC10 HO1 . COA HO1 PO10 . . COA PC11 PC10 PC12 . COA PC13 PC11 H131 . COA H133 PC13 . . COA H132 PC13 . . COA H131 PC13 . . COA PC14 PC11 H141 . COA H143 PC14 . . COA H142 PC14 . . COA H141 PC14 . . COA PC12 PC11 AO6 . COA H121 PC12 . . COA H122 PC12 . . COA AO6 PC12 AP2 . COA AP2 AO6 AO3 . COA AO4 AP2 . . COA AO5 AP2 HOA5 . COA HOA5 AO5 . . COA AO3 AP2 AP1 . COA AP1 AO3 AO5* . COA AO1 AP1 . . COA AO2 AP1 HOA2 . COA HOA2 AO2 . . COA AO5* AP1 AC5* . COA AC5* AO5* AC4* . COA AH51 AC5* . . COA AH52 AC5* . . COA AC4* AC5* AC3* . COA AO4* AC4* . . COA AH4* AC4* . . COA AC3* AC4* AC2* . COA AH3* AC3* . . COA AO3* AC3* AP3* . COA AP3* AO3* AO7 . COA AO9 AP3* HOA9 . COA HOA9 AO9 . . COA AO8 AP3* HOA8 . COA HOA8 AO8 . . COA AO7 AP3* . . COA AC2* AC3* AC1* . COA AH2* AC2* . . COA AO2* AC2* AHO2 . COA AHO2 AO2* . . COA AC1* AC2* AN9 . COA AH1* AC1* . . COA AN9 AC1* AC4 . COA AC8 AN9 AH8 . COA AH8 AC8 . . COA AC4 AN9 AC5 . COA AN3 AC4 AC2 . COA AC2 AN3 AN1 . COA AH2 AC2 . . COA AN1 AC2 . . COA AC5 AC4 AC6 . COA AN7 AC5 . . COA AC6 AC5 AN6 . COA AN6 AC6 AH61 . COA AH62 AN6 . . COA AH61 AN6 . END COA AN1 AC6 . ADD COA AN7 AC8 . ADD COA AC1* AO4* . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd COA PC5 PO5 coval 1.240 0.020 COA PN4 PC5 coval 1.330 0.020 COA HN4 PN4 coval 1.010 0.020 COA PC3 PN4 coval 1.450 0.020 COA H31 PC3 coval 1.090 0.020 COA H32 PC3 coval 1.090 0.020 COA PC2 PC3 coval 1.524 0.020 COA H21 PC2 coval 1.090 0.020 COA H22 PC2 coval 1.090 0.020 COA PS1 PC2 coval 1.810 0.020 COA HS1 PS1 coval 0.960 0.020 COA PC6 PC5 coval 1.510 0.020 COA H61 PC6 coval 1.090 0.020 COA H62 PC6 coval 1.090 0.020 COA PC7 PC6 coval 1.524 0.020 COA H71 PC7 coval 1.090 0.020 COA H72 PC7 coval 1.090 0.020 COA PN8 PC7 coval 1.450 0.020 COA HN8 PN8 coval 1.010 0.020 COA PC9 PN8 coval 1.330 0.020 COA PO9 PC9 coval 1.410 0.020 COA PC10 PC9 coval 1.500 0.020 COA H10 PC10 coval 1.090 0.020 COA PO10 PC10 coval 1.410 0.020 COA HO1 PO10 coval 0.980 0.020 COA PC11 PC10 coval 1.524 0.020 COA PC13 PC11 coval 1.524 0.020 COA H133 PC13 coval 1.090 0.020 COA H132 PC13 coval 1.090 0.020 COA H131 PC13 coval 1.090 0.020 COA PC14 PC11 coval 1.524 0.020 COA H143 PC14 coval 1.090 0.020 COA H142 PC14 coval 1.090 0.020 COA H141 PC14 coval 1.090 0.020 COA PC12 PC11 coval 1.524 0.020 COA H121 PC12 coval 1.090 0.020 COA H122 PC12 coval 1.090 0.020 COA AO6 PC12 coval 1.410 0.020 COA AP2 AO6 coval 1.610 0.020 COA AO4 AP2 coval 1.480 0.020 COA AO5 AP2 coval 1.540 0.020 COA HOA5 AO5 coval 0.980 0.020 COA AO3 AP2 coval 1.610 0.020 COA AP1 AO3 coval 1.610 0.020 COA AO1 AP1 coval 1.480 0.020 COA AO2 AP1 coval 1.540 0.020 COA HOA2 AO2 coval 0.980 0.020 COA AO5* AP1 coval 1.610 0.020 COA AC5* AO5* coval 1.410 0.020 COA AH51 AC5* coval 1.090 0.020 COA AH52 AC5* coval 1.090 0.020 COA AC4* AC5* coval 1.524 0.020 COA AO4* AC4* coval 1.410 0.020 COA AH4* AC4* coval 1.090 0.020 COA AC3* AC4* coval 1.524 0.020 COA AH3* AC3* coval 1.090 0.020 COA AO3* AC3* coval 1.410 0.020 COA AP3* AO3* coval 1.610 0.020 COA AO9 AP3* coval 1.540 0.020 COA HOA9 AO9 coval 0.980 0.020 COA AO8 AP3* coval 1.540 0.020 COA HOA8 AO8 coval 0.980 0.020 COA AO7 AP3* coval 1.480 0.020 COA AC2* AC3* coval 1.524 0.020 COA AH2* AC2* coval 1.090 0.020 COA AO2* AC2* coval 1.410 0.020 COA AHO2 AO2* coval 0.980 0.020 COA AC1* AC2* coval 1.524 0.020 COA AC1* AO4* coval 1.410 0.020 COA AH1* AC1* coval 1.090 0.020 COA AN9 AC1* coval 1.475 0.020 COA AC8 AN9 coval 1.370 0.020 COA AH8 AC8 coval 1.090 0.020 COA AC4 AN9 coval 1.375 0.020 COA AN3 AC4 coval 1.355 0.020 COA AC2 AN3 coval 1.380 0.020 COA AH2 AC2 coval 1.090 0.020 COA AN1 AC2 coval 1.380 0.020 COA AN1 AC6 coval 1.380 0.020 COA AC5 AC4 coval 1.390 0.020 COA AN7 AC5 coval 1.350 0.020 COA AN7 AC8 coval 1.350 0.020 COA AC6 AC5 coval 1.390 0.020 COA AN6 AC6 coval 1.330 0.020 COA AH62 AN6 coval 1.015 0.020 COA AH61 AN6 coval 1.015 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd COA PO5 PC5 PN4 123.000 3.000 COA PO5 PC5 PC6 120.500 3.000 COA PN4 PC5 PC6 116.500 3.000 COA PC5 PN4 HN4 120.000 3.000 COA PC5 PN4 PC3 121.500 3.000 COA HN4 PN4 PC3 118.500 3.000 COA PN4 PC3 H31 109.470 3.000 COA PN4 PC3 H32 109.470 3.000 COA PN4 PC3 PC2 112.000 3.000 COA H31 PC3 H32 107.900 3.000 COA H31 PC3 PC2 109.470 3.000 COA H32 PC3 PC2 109.470 3.000 COA PC3 PC2 H21 109.470 3.000 COA PC3 PC2 H22 109.470 3.000 COA PC3 PC2 PS1 112.500 3.000 COA H21 PC2 H22 107.900 3.000 COA H21 PC2 PS1 109.470 3.000 COA H22 PC2 PS1 109.470 3.000 COA PC2 PS1 HS1 90.000 3.000 COA PC5 PC6 H61 109.470 3.000 COA PC5 PC6 H62 109.470 3.000 COA PC5 PC6 PC7 109.470 3.000 COA H61 PC6 H62 107.900 3.000 COA H61 PC6 PC7 109.470 3.000 COA H62 PC6 PC7 109.470 3.000 COA PC6 PC7 H71 109.470 3.000 COA PC6 PC7 H72 109.470 3.000 COA PC6 PC7 PN8 112.000 3.000 COA H71 PC7 H72 107.900 3.000 COA H71 PC7 PN8 109.470 3.000 COA H72 PC7 PN8 109.470 3.000 COA PC7 PN8 HN8 118.500 3.000 COA PC7 PN8 PC9 121.500 3.000 COA HN8 PN8 PC9 120.000 3.000 COA PN8 PC9 PO9 123.000 3.000 COA PN8 PC9 PC10 116.500 3.000 COA PO9 PC9 PC10 120.500 3.000 COA PC9 PC10 H10 108.810 3.000 COA PC9 PC10 PO10 109.470 3.000 COA PC9 PC10 PC11 109.470 3.000 COA H10 PC10 PO10 109.470 3.000 COA H10 PC10 PC11 108.340 3.000 COA PO10 PC10 PC11 109.470 3.000 COA PC10 PO10 HO1 109.470 3.000 COA PC10 PC11 PC13 111.000 3.000 COA PC10 PC11 PC14 111.000 3.000 COA PC10 PC11 PC12 111.000 3.000 COA PC13 PC11 PC14 111.000 3.000 COA PC13 PC11 PC12 111.000 3.000 COA PC14 PC11 PC12 111.000 3.000 COA PC11 PC13 H133 109.470 3.000 COA PC11 PC13 H132 109.470 3.000 COA PC11 PC13 H131 109.470 3.000 COA H133 PC13 H132 109.470 3.000 COA H133 PC13 H131 109.470 3.000 COA H132 PC13 H131 109.470 3.000 COA PC11 PC14 H143 109.470 3.000 COA PC11 PC14 H142 109.470 3.000 COA PC11 PC14 H141 109.470 3.000 COA H143 PC14 H142 109.470 3.000 COA H143 PC14 H141 109.470 3.000 COA H142 PC14 H141 109.470 3.000 COA PC11 PC12 H121 109.470 3.000 COA PC11 PC12 H122 109.470 3.000 COA PC11 PC12 AO6 109.500 3.000 COA H121 PC12 H122 107.900 3.000 COA H121 PC12 AO6 109.470 3.000 COA H122 PC12 AO6 109.470 3.000 COA PC12 AO6 AP2 120.500 3.000 COA AO6 AP2 AO4 108.200 3.000 COA AO6 AP2 AO5 109.500 3.000 COA AO6 AP2 AO3 102.600 3.000 COA AO4 AP2 AO5 109.500 3.000 COA AO4 AP2 AO3 108.200 3.000 COA AO5 AP2 AO3 109.500 3.000 COA AP2 AO5 HOA5 120.000 3.000 COA AP2 AO3 AP1 120.500 3.000 COA AO3 AP1 AO1 108.200 3.000 COA AO3 AP1 AO2 109.500 3.000 COA AO3 AP1 AO5* 102.600 3.000 COA AO1 AP1 AO2 109.500 3.000 COA AO1 AP1 AO5* 108.200 3.000 COA AO2 AP1 AO5* 109.500 3.000 COA AP1 AO2 HOA2 120.000 3.000 COA AP1 AO5* AC5* 120.500 3.000 COA AO5* AC5* AH51 109.470 3.000 COA AO5* AC5* AH52 109.470 3.000 COA AO5* AC5* AC4* 109.470 3.000 COA AH51 AC5* AH52 107.900 3.000 COA AH51 AC5* AC4* 109.470 3.000 COA AH52 AC5* AC4* 109.470 3.000 COA AC5* AC4* AO4* 109.470 3.000 COA AC5* AC4* AH4* 108.340 3.000 COA AC5* AC4* AC3* 111.000 3.000 COA AO4* AC4* AH4* 109.470 3.000 COA AO4* AC4* AC3* 109.470 3.000 COA AH4* AC4* AC3* 108.340 3.000 COA AC4* AO4* AC1* 111.800 3.000 COA AC4* AC3* AH3* 108.340 3.000 COA AC4* AC3* AO3* 109.470 3.000 COA AC4* AC3* AC2* 111.000 3.000 COA AH3* AC3* AO3* 109.470 3.000 COA AH3* AC3* AC2* 108.340 3.000 COA AO3* AC3* AC2* 109.470 3.000 COA AC3* AO3* AP3* 120.500 3.000 COA AO3* AP3* AO9 109.500 3.000 COA AO3* AP3* AO8 109.500 3.000 COA AO3* AP3* AO7 108.200 3.000 COA AO9 AP3* AO8 109.500 3.000 COA AO9 AP3* AO7 109.500 3.000 COA AO8 AP3* AO7 109.500 3.000 COA AP3* AO9 HOA9 120.000 3.000 COA AP3* AO8 HOA8 120.000 3.000 COA AC3* AC2* AH2* 108.340 3.000 COA AC3* AC2* AO2* 109.470 3.000 COA AC3* AC2* AC1* 111.000 3.000 COA AH2* AC2* AO2* 109.470 3.000 COA AH2* AC2* AC1* 108.340 3.000 COA AO2* AC2* AC1* 109.470 3.000 COA AC2* AO2* AHO2 109.470 3.000 COA AC2* AC1* AH1* 108.340 3.000 COA AC2* AC1* AN9 109.470 3.000 COA AC2* AC1* AO4* 109.470 3.000 COA AH1* AC1* AN9 109.470 3.000 COA AH1* AC1* AO4* 109.470 3.000 COA AN9 AC1* AO4* 109.470 3.000 COA AC1* AN9 AC8 126.000 3.000 COA AC1* AN9 AC4 126.000 3.000 COA AC8 AN9 AC4 108.000 3.000 COA AN9 AC8 AH8 126.000 3.000 COA AN9 AC8 AN7 108.000 3.000 COA AH8 AC8 AN7 126.000 3.000 COA AN9 AC4 AN3 132.000 3.000 COA AN9 AC4 AC5 108.000 3.000 COA AN3 AC4 AC5 120.000 3.000 COA AC4 AN3 AC2 120.000 3.000 COA AN3 AC2 AH2 120.000 3.000 COA AN3 AC2 AN1 120.000 3.000 COA AH2 AC2 AN1 120.000 3.000 COA AC2 AN1 AC6 120.000 3.000 COA AC4 AC5 AN7 108.000 3.000 COA AC4 AC5 AC6 120.000 3.000 COA AN7 AC5 AC6 132.000 3.000 COA AC5 AN7 AC8 108.000 3.000 COA AC5 AC6 AN6 120.000 3.000 COA AC5 AC6 AN1 120.000 3.000 COA AN6 AC6 AN1 120.000 3.000 COA AC6 AN6 AH62 120.000 3.000 COA AC6 AN6 AH61 120.000 3.000 COA AH62 AN6 AH61 120.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period COA CONST_1 PO5 PC5 PN4 PC3 0.000 0.000 0 COA var_1 PC5 PN4 PC3 PC2 117.912 20.000 3 COA var_2 PN4 PC3 PC2 PS1 -92.415 20.000 3 COA var_3 PC3 PC2 PS1 HS1 0.000 20.000 3 COA var_4 PO5 PC5 PC6 PC7 -120.237 20.000 3 COA var_5 PC5 PC6 PC7 PN8 -45.811 20.000 3 COA var_6 PC6 PC7 PN8 PC9 -113.691 20.000 3 COA CONST_2 PC7 PN8 PC9 PC10 180.000 0.000 0 COA var_7 PN8 PC9 PC10 PC11 73.009 20.000 3 COA var_8 PC9 PC10 PO10 HO1 0.000 20.000 1 COA var_9 PC9 PC10 PC11 PC12 177.716 20.000 1 COA var_10 PC10 PC11 PC13 H131 0.000 20.000 1 COA var_11 PC10 PC11 PC14 H141 0.000 20.000 1 COA var_12 PC10 PC11 PC12 AO6 68.497 20.000 1 COA var_13 PC11 PC12 AO6 AP2 121.056 20.000 1 COA var_14 PC12 AO6 AP2 AO3 81.620 20.000 1 COA var_15 AO6 AP2 AO5 HOA5 0.000 20.000 1 COA var_16 AO6 AP2 AO3 AP1 -47.022 20.000 1 COA var_17 AP2 AO3 AP1 AO5* -39.159 20.000 1 COA var_18 AO3 AP1 AO2 HOA2 0.000 20.000 1 COA var_19 AO3 AP1 AO5* AC5* -68.059 20.000 1 COA var_20 AP1 AO5* AC5* AC4* -111.678 20.000 1 COA var_21 AO5* AC5* AC4* AC3* 36.775 20.000 3 COA var_22 AC5* AC4* AO4* AC1* 118.387 20.000 1 COA var_23 AC5* AC4* AC3* AC2* -103.746 20.000 3 COA var_24 AC4* AC3* AO3* AP3* -169.052 20.000 1 COA var_25 AC3* AO3* AP3* AO7 163.461 20.000 1 COA var_26 AO3* AP3* AO9 HOA9 0.000 20.000 1 COA var_27 AO3* AP3* AO8 HOA8 0.000 20.000 1 COA var_28 AC4* AC3* AC2* AC1* -21.229 20.000 3 COA var_29 AC3* AC2* AO2* AHO2 0.000 20.000 1 COA var_30 AC3* AC2* AC1* AN9 132.754 20.000 3 COA var_31 AC3* AC2* AC1* AO4* 18.528 20.000 3 COA var_32 AC2* AC1* AN9 AC4 175.222 20.000 1 COA CONST_3 AC1* AN9 AC8 AN7 180.000 0.000 0 COA CONST_4 AC1* AN9 AC4 AC5 180.000 0.000 0 COA CONST_5 AN9 AC4 AN3 AC2 180.000 0.000 0 COA CONST_6 AC4 AN3 AC2 AN1 0.000 0.000 0 COA CONST_7 AN3 AC2 AN1 AC6 0.000 0.000 0 COA CONST_8 AN9 AC4 AC5 AC6 180.000 0.000 0 COA CONST_9 AC4 AC5 AN7 AC8 0.000 0.000 0 COA CONST_10 AC4 AC5 AC6 AN6 180.000 0.000 0 COA CONST_11 AC4 AC5 AC6 AN1 0.000 0.000 0 COA var_33 AC5 AC6 AN6 AH61 0.000 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign COA chir_01 AC1* AN9 AC2* AO4* negativ COA chir_02 AC2* AC1* AO2* AC3* positiv COA chir_03 AC3* AC2* AO3* AC4* positiv COA chir_04 AC4* AC3* AO4* AC5* positiv loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd COA plan-1 AC4 0.020 COA plan-1 AN3 0.020 COA plan-1 AC5 0.020 COA plan-1 AN9 0.020 COA plan-1 AN1 0.020 COA plan-1 AC2 0.020 COA plan-1 AC6 0.020 COA plan-1 AN7 0.020 COA plan-1 AC8 0.020 COA plan-2 PC9 0.020 COA plan-2 PC10 0.020 COA plan-2 PO9 0.020 COA plan-2 PN8 0.020 COA plan-3 PC5 0.020 COA plan-3 PC6 0.020 COA plan-3 PO5 0.020 COA plan-3 PN4 0.020 # data_comp_CO3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CO3 O3 O O 0.000 CO3 C C C 0.000 CO3 O1 O O 0.000 CO3 O2 O O 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type CO3 O3 n/a C START CO3 C O3 O2 . CO3 O1 C . . CO3 O2 C . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd CO3 C O3 coval 1.300 0.020 CO3 O1 C coval 1.300 0.020 CO3 O2 C coval 1.300 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd CO3 O3 C O1 120.000 3.000 CO3 O3 C O2 120.000 3.000 CO3 O1 C O2 120.000 3.000 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd CO3 plan-1 C 0.020 CO3 plan-1 O1 0.020 CO3 plan-1 O2 0.020 CO3 plan-1 O3 0.020 # data_comp_DCE # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DCE CL2 CL CL 0.000 DCE C2 C CH2 0.000 DCE H21 H HCH2 0.000 DCE H22 H HCH2 0.000 DCE C1 C CH2 0.000 DCE H12 H HCH2 0.000 DCE H11 H HCH2 0.000 DCE CL1 CL CL 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type DCE CL2 n/a C2 START DCE C2 CL2 C1 . DCE H21 C2 . . DCE H22 C2 . . DCE C1 C2 CL1 . DCE H12 C1 . . DCE H11 C1 . . DCE CL1 C1 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd DCE C2 CL2 coval 1.710 0.020 DCE H21 C2 coval 1.090 0.020 DCE H22 C2 coval 1.090 0.020 DCE C1 C2 coval 1.524 0.020 DCE H12 C1 coval 1.090 0.020 DCE H11 C1 coval 1.090 0.020 DCE CL1 C1 coval 1.710 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd DCE CL2 C2 H21 109.500 3.000 DCE CL2 C2 H22 109.500 3.000 DCE CL2 C2 C1 109.500 3.000 DCE H21 C2 H22 107.900 3.000 DCE H21 C2 C1 109.470 3.000 DCE H22 C2 C1 109.470 3.000 DCE C2 C1 H12 109.470 3.000 DCE C2 C1 H11 109.470 3.000 DCE C2 C1 CL1 109.500 3.000 DCE H12 C1 H11 107.900 3.000 DCE H12 C1 CL1 109.500 3.000 DCE H11 C1 CL1 109.500 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period DCE var_1 CL2 C2 C1 CL1 -84.358 20.000 3 # data_comp_DM1 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DM1 O19 O O 0.000 DM1 C19 C CR6 0.000 DM1 C20 C CR66 0.000 DM1 C5 C CR66 0.000 DM1 C6 C CR6 0.000 DM1 O6 O O 0.000 DM1 C4 C CR6 0.000 DM1 O4 O O2 0.000 DM1 C21 C CH3 0.000 DM1 H213 H HCH3 0.000 DM1 H212 H HCH3 0.000 DM1 H211 H HCH3 0.000 DM1 C3 C CR16 0.000 DM1 H3 H HCR6 0.000 DM1 C2 C CR16 0.000 DM1 H2 H HCR6 0.000 DM1 C1 C CR16 0.000 DM1 H1 H HCR6 0.000 DM1 C18 C CR66 0.000 DM1 C7 C CR66 0.000 DM1 C8 C CR6 0.000 DM1 O8 O OH1 0.000 DM1 HO8 H HOH1 0.000 DM1 C17 C CR6 0.000 DM1 O17 O OH1 0.000 DM1 HO17 H HOH1 0.000 DM1 C16 C C 0.000 DM1 C15 C CH2 0.000 DM1 H151 H HCH2 0.000 DM1 H152 H HCH2 0.000 DM1 C12 C CT 0.000 DM1 C13 C C 0.000 DM1 C14 C CH3 0.000 DM1 H143 H HCH3 0.000 DM1 H142 H HCH3 0.000 DM1 H141 H HCH3 0.000 DM1 O13 O O 0.000 DM1 O12 O OH1 0.000 DM1 HO12 H HOH1 0.000 DM1 C11 C CH2 0.000 DM1 H112 H HCH2 0.000 DM1 H111 H HCH2 0.000 DM1 C9 C C 0.000 DM1 C10 C CH1 0.000 DM1 H10 H HCH1 0.000 DM1 O10 O O2 0.000 DM1 C1* C CH1 0.000 DM1 H1* H HCH1 0.000 DM1 C2* C CH2 0.000 DM1 H2*1 H HCH2 0.000 DM1 H2*2 H HCH2 0.000 DM1 C3* C CH1 0.000 DM1 H3* H HCH1 0.000 DM1 N3* N NH2 0.000 DM1 HN*2 H HNH2 0.000 DM1 HN*1 H HNH2 0.000 DM1 C4* C CH1 0.000 DM1 H4* H HCH1 0.000 DM1 O4* O OH1 0.000 DM1 HO4* H HOH1 0.000 DM1 C5* C CH1 0.000 DM1 H5* H HCH1 0.000 DM1 O5* O O2 0.000 DM1 C6* C CH3 0.000 DM1 H6*3 H HCH3 0.000 DM1 H6*2 H HCH3 0.000 DM1 H6*1 H HCH3 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type DM1 O19 n/a C19 START DM1 C19 O19 C18 . DM1 C20 C19 C5 . DM1 C5 C20 C4 . DM1 C6 C5 O6 . DM1 O6 C6 . . DM1 C4 C5 C3 . DM1 O4 C4 C21 . DM1 C21 O4 H211 . DM1 H213 C21 . . DM1 H212 C21 . . DM1 H211 C21 . . DM1 C3 C4 C2 . DM1 H3 C3 . . DM1 C2 C3 C1 . DM1 H2 C2 . . DM1 C1 C2 H1 . DM1 H1 C1 . . DM1 C18 C19 C17 . DM1 C7 C18 C8 . DM1 C8 C7 O8 . DM1 O8 C8 HO8 . DM1 HO8 O8 . . DM1 C17 C18 C16 . DM1 O17 C17 HO17 . DM1 HO17 O17 . . DM1 C16 C17 C9 . DM1 C15 C16 C12 . DM1 H151 C15 . . DM1 H152 C15 . . DM1 C12 C15 C11 . DM1 C13 C12 O13 . DM1 C14 C13 H141 . DM1 H143 C14 . . DM1 H142 C14 . . DM1 H141 C14 . . DM1 O13 C13 . . DM1 O12 C12 HO12 . DM1 HO12 O12 . . DM1 C11 C12 H111 . DM1 H112 C11 . . DM1 H111 C11 . . DM1 C9 C16 C10 . DM1 C10 C9 O10 . DM1 H10 C10 . . DM1 O10 C10 C1* . DM1 C1* O10 C2* . DM1 H1* C1* . . DM1 C2* C1* C3* . DM1 H2*1 C2* . . DM1 H2*2 C2* . . DM1 C3* C2* C4* . DM1 H3* C3* . . DM1 N3* C3* HN*1 . DM1 HN*2 N3* . . DM1 HN*1 N3* . . DM1 C4* C3* C5* . DM1 H4* C4* . . DM1 O4* C4* HO4* . DM1 HO4* O4* . . DM1 C5* C4* C6* . DM1 H5* C5* . . DM1 O5* C5* . . DM1 C6* C5* H6*1 . DM1 H6*3 C6* . . DM1 H6*2 C6* . . DM1 H6*1 C6* . END DM1 C1 C20 . ADD DM1 C6 C7 . ADD DM1 C8 C9 . ADD DM1 C10 C11 . ADD DM1 C1* O5* . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd DM1 C19 O19 coval 1.230 0.020 DM1 C20 C19 coval 1.390 0.020 DM1 C5 C20 coval 1.390 0.020 DM1 C6 C5 coval 1.390 0.020 DM1 C6 C7 coval 1.390 0.020 DM1 O6 C6 coval 1.230 0.020 DM1 C4 C5 coval 1.390 0.020 DM1 O4 C4 coval 1.230 0.020 DM1 C21 O4 coval 1.410 0.020 DM1 H213 C21 coval 1.090 0.020 DM1 H212 C21 coval 1.090 0.020 DM1 H211 C21 coval 1.090 0.020 DM1 C3 C4 coval 1.390 0.020 DM1 H3 C3 coval 1.090 0.020 DM1 C2 C3 coval 1.390 0.020 DM1 H2 C2 coval 1.090 0.020 DM1 C1 C2 coval 1.390 0.020 DM1 C1 C20 coval 1.390 0.020 DM1 H1 C1 coval 1.090 0.020 DM1 C18 C19 coval 1.390 0.020 DM1 C7 C18 coval 1.390 0.020 DM1 C8 C7 coval 1.390 0.020 DM1 C8 C9 coval 1.500 0.020 DM1 O8 C8 coval 1.370 0.020 DM1 HO8 O8 coval 0.980 0.020 DM1 C17 C18 coval 1.390 0.020 DM1 O17 C17 coval 1.370 0.020 DM1 HO17 O17 coval 0.980 0.020 DM1 C16 C17 coval 1.500 0.020 DM1 C15 C16 coval 1.510 0.020 DM1 H151 C15 coval 1.090 0.020 DM1 H152 C15 coval 1.090 0.020 DM1 C12 C15 coval 1.524 0.020 DM1 C13 C12 coval 1.520 0.020 DM1 C14 C13 coval 1.500 0.020 DM1 H143 C14 coval 1.090 0.020 DM1 H142 C14 coval 1.090 0.020 DM1 H141 C14 coval 1.090 0.020 DM1 O13 C13 coval 1.310 0.020 DM1 O12 C12 coval 1.450 0.020 DM1 HO12 O12 coval 0.980 0.020 DM1 C11 C12 coval 1.524 0.020 DM1 H112 C11 coval 1.090 0.020 DM1 H111 C11 coval 1.090 0.020 DM1 C9 C16 coval 1.390 0.020 DM1 C10 C9 coval 1.500 0.020 DM1 C10 C11 coval 1.524 0.020 DM1 H10 C10 coval 1.090 0.020 DM1 O10 C10 coval 1.410 0.020 DM1 C1* O10 coval 1.410 0.020 DM1 C1* O5* coval 1.410 0.020 DM1 H1* C1* coval 1.090 0.020 DM1 C2* C1* coval 1.524 0.020 DM1 H2*1 C2* coval 1.090 0.020 DM1 H2*2 C2* coval 1.090 0.020 DM1 C3* C2* coval 1.524 0.020 DM1 H3* C3* coval 1.090 0.020 DM1 N3* C3* coval 1.450 0.020 DM1 HN*2 N3* coval 1.015 0.020 DM1 HN*1 N3* coval 1.015 0.020 DM1 C4* C3* coval 1.524 0.020 DM1 H4* C4* coval 1.090 0.020 DM1 O4* C4* coval 1.410 0.020 DM1 HO4* O4* coval 0.980 0.020 DM1 C5* C4* coval 1.524 0.020 DM1 H5* C5* coval 1.090 0.020 DM1 O5* C5* coval 1.410 0.020 DM1 C6* C5* coval 1.524 0.020 DM1 H6*3 C6* coval 1.090 0.020 DM1 H6*2 C6* coval 1.090 0.020 DM1 H6*1 C6* coval 1.090 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd DM1 O19 C19 C20 120.000 3.000 DM1 O19 C19 C18 120.000 3.000 DM1 C20 C19 C18 120.000 3.000 DM1 C19 C20 C5 120.000 3.000 DM1 C19 C20 C1 120.000 3.000 DM1 C5 C20 C1 120.000 3.000 DM1 C20 C5 C6 120.000 3.000 DM1 C20 C5 C4 120.000 3.000 DM1 C6 C5 C4 120.000 3.000 DM1 C5 C6 O6 120.000 3.000 DM1 C5 C6 C7 120.000 3.000 DM1 O6 C6 C7 120.000 3.000 DM1 C5 C4 O4 120.000 3.000 DM1 C5 C4 C3 120.000 3.000 DM1 O4 C4 C3 120.000 3.000 DM1 C4 O4 C21 120.000 3.000 DM1 O4 C21 H213 109.470 3.000 DM1 O4 C21 H212 109.470 3.000 DM1 O4 C21 H211 109.470 3.000 DM1 H213 C21 H212 109.470 3.000 DM1 H213 C21 H211 109.470 3.000 DM1 H212 C21 H211 109.470 3.000 DM1 C4 C3 H3 120.000 3.000 DM1 C4 C3 C2 120.000 3.000 DM1 H3 C3 C2 120.000 3.000 DM1 C3 C2 H2 120.000 3.000 DM1 C3 C2 C1 120.000 3.000 DM1 H2 C2 C1 120.000 3.000 DM1 C2 C1 H1 120.000 3.000 DM1 C2 C1 C20 120.000 3.000 DM1 H1 C1 C20 120.000 3.000 DM1 C19 C18 C7 120.000 3.000 DM1 C19 C18 C17 120.000 3.000 DM1 C7 C18 C17 120.000 3.000 DM1 C18 C7 C8 120.000 3.000 DM1 C18 C7 C6 120.000 3.000 DM1 C8 C7 C6 120.000 3.000 DM1 C7 C8 O8 120.000 3.000 DM1 C7 C8 C9 120.000 3.000 DM1 O8 C8 C9 120.000 3.000 DM1 C8 O8 HO8 109.470 3.000 DM1 C18 C17 O17 120.000 3.000 DM1 C18 C17 C16 120.000 3.000 DM1 O17 C17 C16 120.000 3.000 DM1 C17 O17 HO17 109.470 3.000 DM1 C17 C16 C15 120.000 3.000 DM1 C17 C16 C9 120.000 3.000 DM1 C15 C16 C9 120.000 3.000 DM1 C16 C15 H151 109.470 3.000 DM1 C16 C15 H152 109.470 3.000 DM1 C16 C15 C12 109.470 3.000 DM1 H151 C15 H152 107.900 3.000 DM1 H151 C15 C12 109.470 3.000 DM1 H152 C15 C12 109.470 3.000 DM1 C15 C12 C13 109.470 3.000 DM1 C15 C12 O12 109.470 3.000 DM1 C15 C12 C11 111.000 3.000 DM1 C13 C12 O12 109.470 3.000 DM1 C13 C12 C11 109.470 3.000 DM1 O12 C12 C11 109.470 3.000 DM1 C12 C13 C14 120.000 3.000 DM1 C12 C13 O13 120.500 3.000 DM1 C14 C13 O13 123.000 3.000 DM1 C13 C14 H143 109.470 3.000 DM1 C13 C14 H142 109.470 3.000 DM1 C13 C14 H141 109.470 3.000 DM1 H143 C14 H142 109.470 3.000 DM1 H143 C14 H141 109.470 3.000 DM1 H142 C14 H141 109.470 3.000 DM1 C12 O12 HO12 109.470 3.000 DM1 C12 C11 H112 109.470 3.000 DM1 C12 C11 H111 109.470 3.000 DM1 C12 C11 C10 111.000 3.000 DM1 H112 C11 H111 107.900 3.000 DM1 H112 C11 C10 109.470 3.000 DM1 H111 C11 C10 109.470 3.000 DM1 C16 C9 C10 120.000 3.000 DM1 C16 C9 C8 120.000 3.000 DM1 C10 C9 C8 120.000 3.000 DM1 C9 C10 H10 108.810 3.000 DM1 C9 C10 O10 109.500 3.000 DM1 C9 C10 C11 109.470 3.000 DM1 H10 C10 O10 109.470 3.000 DM1 H10 C10 C11 108.340 3.000 DM1 O10 C10 C11 109.470 3.000 DM1 C10 O10 C1* 111.800 3.000 DM1 O10 C1* H1* 109.470 3.000 DM1 O10 C1* C2* 109.470 3.000 DM1 O10 C1* O5* 109.470 3.000 DM1 H1* C1* C2* 108.340 3.000 DM1 H1* C1* O5* 109.470 3.000 DM1 C2* C1* O5* 109.470 3.000 DM1 C1* C2* H2*1 109.470 3.000 DM1 C1* C2* H2*2 109.470 3.000 DM1 C1* C2* C3* 111.000 3.000 DM1 H2*1 C2* H2*2 107.900 3.000 DM1 H2*1 C2* C3* 109.470 3.000 DM1 H2*2 C2* C3* 109.470 3.000 DM1 C2* C3* H3* 108.340 3.000 DM1 C2* C3* N3* 109.470 3.000 DM1 C2* C3* C4* 111.000 3.000 DM1 H3* C3* N3* 109.470 3.000 DM1 H3* C3* C4* 108.340 3.000 DM1 N3* C3* C4* 109.470 3.000 DM1 C3* N3* HN*2 120.000 3.000 DM1 C3* N3* HN*1 120.000 3.000 DM1 HN*2 N3* HN*1 120.000 3.000 DM1 C3* C4* H4* 108.340 3.000 DM1 C3* C4* O4* 109.470 3.000 DM1 C3* C4* C5* 111.000 3.000 DM1 H4* C4* O4* 109.470 3.000 DM1 H4* C4* C5* 108.340 3.000 DM1 O4* C4* C5* 109.470 3.000 DM1 C4* O4* HO4* 109.470 3.000 DM1 C4* C5* H5* 108.340 3.000 DM1 C4* C5* O5* 109.470 3.000 DM1 C4* C5* C6* 111.000 3.000 DM1 H5* C5* O5* 109.470 3.000 DM1 H5* C5* C6* 108.340 3.000 DM1 O5* C5* C6* 109.470 3.000 DM1 C5* O5* C1* 111.800 3.000 DM1 C5* C6* H6*3 109.470 3.000 DM1 C5* C6* H6*2 109.470 3.000 DM1 C5* C6* H6*1 109.470 3.000 DM1 H6*3 C6* H6*2 109.470 3.000 DM1 H6*3 C6* H6*1 109.470 3.000 DM1 H6*2 C6* H6*1 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period DM1 CONST_1 O19 C19 C20 C5 180.000 0.000 0 DM1 CONST_2 O19 C19 C20 C1 0.000 0.000 0 DM1 CONST_3 C19 C20 C5 C4 -174.321 0.000 0 DM1 CONST_4 C20 C5 C6 O6 180.000 0.000 0 DM1 CONST_5 C20 C5 C6 C7 0.000 0.000 0 DM1 CONST_6 C20 C5 C4 C3 0.000 0.000 0 DM1 var_1 C5 C4 O4 C21 -173.833 20.000 1 DM1 var_2 C4 O4 C21 H211 0.000 20.000 1 DM1 CONST_7 C5 C4 C3 C2 0.000 0.000 0 DM1 CONST_8 C4 C3 C2 C1 0.000 0.000 0 DM1 CONST_9 C3 C2 C1 C20 0.000 0.000 0 DM1 CONST_10 O19 C19 C18 C17 0.000 0.000 0 DM1 CONST_11 C19 C18 C7 C8 176.345 0.000 0 DM1 CONST_12 C19 C18 C7 C6 -3.316 0.000 0 DM1 CONST_13 C18 C7 C8 O8 180.000 0.000 0 DM1 CONST_14 C18 C7 C8 C9 0.000 0.000 0 DM1 var_3 C7 C8 O8 HO8 0.000 20.000 1 DM1 CONST_15 C19 C18 C17 C16 180.000 0.000 0 DM1 var_4 C18 C17 O17 HO17 0.000 20.000 1 DM1 CONST_16 C18 C17 C16 C9 0.539 0.000 0 DM1 var_5 C17 C16 C15 C12 -156.172 20.000 3 DM1 var_6 C16 C15 C12 C11 -52.955 20.000 1 DM1 var_7 C15 C12 C13 O13 27.071 20.000 1 DM1 var_8 C12 C13 C14 H141 0.000 20.000 1 DM1 var_9 C15 C12 O12 HO12 0.000 20.000 1 DM1 var_10 C15 C12 C11 C10 62.569 20.000 1 DM1 var_11 C17 C16 C9 C10 176.862 20.000 1 DM1 CONST_17 C17 C16 C9 C8 -0.770 0.000 0 DM1 var_12 C16 C9 C10 O10 -106.534 20.000 3 DM1 var_13 C16 C9 C10 C11 13.699 20.000 3 DM1 var_14 C9 C10 O10 C1* -137.288 20.000 1 DM1 var_15 C10 O10 C1* C2* 140.422 20.000 1 DM1 var_16 C10 O10 C1* O5* -94.381 20.000 1 DM1 var_17 O10 C1* C2* C3* 68.513 20.000 3 DM1 var_18 C1* C2* C3* C4* 53.151 20.000 3 DM1 var_19 C2* C3* N3* HN*1 0.000 20.000 1 DM1 var_20 C2* C3* C4* C5* -51.864 20.000 3 DM1 var_21 C3* C4* O4* HO4* 0.000 20.000 1 DM1 var_22 C3* C4* C5* C6* -179.656 20.000 3 DM1 var_23 C4* C5* O5* C1* -53.914 20.000 1 DM1 var_24 C4* C5* C6* H6*1 0.000 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign DM1 chir_01 C10 C9 O10 C11 negativ DM1 chir_02 C1* O10 C2* O5* negativ DM1 chir_03 C3* C2* N3* C4* positiv DM1 chir_04 C4* C3* O4* C5* positiv DM1 chir_05 C5* C4* O5* C6* negativ loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd DM1 plan-1 C4 0.020 DM1 plan-1 C3 0.020 DM1 plan-1 O4 0.020 DM1 plan-1 C5 0.020 DM1 plan-1 C1 0.020 DM1 plan-1 C2 0.020 DM1 plan-1 C6 0.020 DM1 plan-1 C7 0.020 DM1 plan-1 C8 0.020 DM1 plan-1 C9 0.020 DM1 plan-1 C16 0.020 DM1 plan-1 C17 0.020 DM1 plan-1 C18 0.020 DM1 plan-1 C19 0.020 DM1 plan-1 C20 0.020 DM1 plan-2 C13 0.020 DM1 plan-2 C12 0.020 DM1 plan-2 O13 0.020 DM1 plan-2 C14 0.020 # data_comp_DMF # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DMF O O O 0.000 DMF C C C1 0.000 DMF HC H HC1 0.000 DMF N N N 0.000 DMF C2 C CH3 0.000 DMF H23 H HCH3 0.000 DMF H22 H HCH3 0.000 DMF H21 H HCH3 0.000 DMF C1 C CH3 0.000 DMF H13 H HCH3 0.000 DMF H12 H HCH3 0.000 DMF H11 H HCH3 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type DMF O n/a C START DMF C O N . DMF HC C . . DMF N C C1 . DMF C2 N H21 . DMF H23 C2 . . DMF H22 C2 . . DMF H21 C2 . . DMF C1 N H11 . DMF H13 C1 . . DMF H12 C1 . . DMF H11 C1 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd DMF C O coval 1.230 0.020 DMF HC C coval 1.090 0.020 DMF N C coval 1.330 0.020 DMF C2 N coval 1.470 0.020 DMF H23 C2 coval 1.090 0.020 DMF H22 C2 coval 1.090 0.020 DMF H21 C2 coval 1.090 0.020 DMF C1 N coval 1.470 0.020 DMF H13 C1 coval 1.090 0.020 DMF H12 C1 coval 1.090 0.020 DMF H11 C1 coval 1.090 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd DMF O C HC 123.000 3.000 DMF O C N 120.000 3.000 DMF HC C N 120.000 3.000 DMF C N C2 120.000 3.000 DMF C N C1 120.000 3.000 DMF C2 N C1 120.000 3.000 DMF N C2 H23 109.470 3.000 DMF N C2 H22 109.470 3.000 DMF N C2 H21 109.470 3.000 DMF H23 C2 H22 109.470 3.000 DMF H23 C2 H21 109.470 3.000 DMF H22 C2 H21 109.470 3.000 DMF N C1 H13 109.470 3.000 DMF N C1 H12 109.470 3.000 DMF N C1 H11 109.470 3.000 DMF H13 C1 H12 109.470 3.000 DMF H13 C1 H11 109.470 3.000 DMF H12 C1 H11 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period DMF var_1 O C N C1 -148.019 20.000 1 DMF var_2 C N C2 H21 0.000 20.000 1 DMF var_3 C N C1 H11 0.000 20.000 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd DMF plan-1 N 0.020 DMF plan-1 C1 0.020 DMF plan-1 C2 0.020 DMF plan-1 C 0.020 # data_comp_DMS # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DMS O O OS 0.000 DMS S S S 0.000 DMS C2 C CH3 0.000 DMS H23 H HCH3 0.000 DMS H22 H HCH3 0.000 DMS H21 H HCH3 0.000 DMS C1 C CH3 0.000 DMS H13 H HCH3 0.000 DMS H12 H HCH3 0.000 DMS H11 H HCH3 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type DMS O n/a S START DMS S O C1 . DMS C2 S H21 . DMS H23 C2 . . DMS H22 C2 . . DMS H21 C2 . . DMS C1 S H11 . DMS H13 C1 . . DMS H12 C1 . . DMS H11 C1 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd DMS S O coval 1.480 0.020 DMS C2 S coval 1.810 0.020 DMS H23 C2 coval 1.090 0.020 DMS H22 C2 coval 1.090 0.020 DMS H21 C2 coval 1.090 0.020 DMS C1 S coval 1.810 0.020 DMS H13 C1 coval 1.090 0.020 DMS H12 C1 coval 1.090 0.020 DMS H11 C1 coval 1.090 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd DMS O S C2 100.000 3.000 DMS O S C1 100.000 3.000 DMS C2 S C1 100.000 3.000 DMS S C2 H23 109.470 3.000 DMS S C2 H22 109.470 3.000 DMS S C2 H21 109.470 3.000 DMS H23 C2 H22 109.470 3.000 DMS H23 C2 H21 109.470 3.000 DMS H22 C2 H21 109.470 3.000 DMS S C1 H13 109.470 3.000 DMS S C1 H12 109.470 3.000 DMS S C1 H11 109.470 3.000 DMS H13 C1 H12 109.470 3.000 DMS H13 C1 H11 109.470 3.000 DMS H12 C1 H11 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period DMS var_1 O S C2 H21 0.000 20.000 1 DMS var_2 O S C1 H11 0.000 20.000 1 # data_comp_DMY # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge DMY O4 O O 0.000 DMY C19 C C 0.000 DMY N7 N NH1 0.000 DMY HN7 H HNH1 0.000 DMY C20 C CH2 0.000 DMY H201 H HCH2 0.000 DMY H202 H HCH2 0.000 DMY C21 C CH2 0.000 DMY H211 H HCH2 0.000 DMY H212 H HCH2 0.000 DMY C22 C C 0.000 DMY N9 N NH2 0.000 DMY HN92 H HNH2 0.000 DMY HN91 H HNH2 0.000 DMY N8 N NH1 0.000 DMY HN8 H HNH1 0.000 DMY C16 C CR5 0.000 DMY N6 N NR5 0.000 DMY C18 C CH3 0.000 DMY H183 H HCH3 0.000 DMY H182 H HCH3 0.000 DMY H181 H HCH3 0.000 DMY C17 C CR15 0.000 DMY H17 H HCR5 0.000 DMY C15 C CR15 0.000 DMY H15 H HCR5 0.000 DMY C14 C CR5 0.000 DMY N5 N NH1 0.000 DMY HN5 H HNH1 0.000 DMY C13 C C 0.000 DMY O3 O O 0.000 DMY C10 C CR5 0.000 DMY N4 N NR5 0.000 DMY C12 C CH3 0.000 DMY H123 H HCH3 0.000 DMY H122 H HCH3 0.000 DMY H121 H HCH3 0.000 DMY C11 C CR15 0.000 DMY H11 H HCR5 0.000 DMY C9 C CR15 0.000 DMY H9 H HCR5 0.000 DMY C8 C CR5 0.000 DMY N3 N NH1 0.000 DMY HN3 H HNH1 0.000 DMY C7 C C 0.000 DMY O2 O O 0.000 DMY C4 C CR5 0.000 DMY N2 N NR5 0.000 DMY C6 C CH3 0.000 DMY H63 H HCH3 0.000 DMY H62 H HCH3 0.000 DMY H61 H HCH3 0.000 DMY C5 C CR15 0.000 DMY H5 H HCR5 0.000 DMY C3 C CR15 0.000 DMY H3 H HCR5 0.000 DMY C2 C CR5 0.000 DMY N1 N NH1 0.000 DMY HN1 H HNH1 0.000 DMY C1 C C1 0.000 DMY H1 H HC1 0.000 DMY O1 O O 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type DMY O4 n/a C19 START DMY C19 O4 C16 . DMY N7 C19 C20 . DMY HN7 N7 . . DMY C20 N7 C21 . DMY H201 C20 . . DMY H202 C20 . . DMY C21 C20 C22 . DMY H211 C21 . . DMY H212 C21 . . DMY C22 C21 N8 . DMY N9 C22 HN91 . DMY HN92 N9 . . DMY HN91 N9 . . DMY N8 C22 HN8 . DMY HN8 N8 . . DMY C16 C19 C15 . DMY N6 C16 C17 . DMY C18 N6 H181 . DMY H183 C18 . . DMY H182 C18 . . DMY H181 C18 . . DMY C17 N6 H17 . DMY H17 C17 . . DMY C15 C16 C14 . DMY H15 C15 . . DMY C14 C15 N5 . DMY N5 C14 C13 . DMY HN5 N5 . . DMY C13 N5 C10 . DMY O3 C13 . . DMY C10 C13 C9 . DMY N4 C10 C11 . DMY C12 N4 H121 . DMY H123 C12 . . DMY H122 C12 . . DMY H121 C12 . . DMY C11 N4 H11 . DMY H11 C11 . . DMY C9 C10 C8 . DMY H9 C9 . . DMY C8 C9 N3 . DMY N3 C8 C7 . DMY HN3 N3 . . DMY C7 N3 C4 . DMY O2 C7 . . DMY C4 C7 C3 . DMY N2 C4 C5 . DMY C6 N2 H61 . DMY H63 C6 . . DMY H62 C6 . . DMY H61 C6 . . DMY C5 N2 H5 . DMY H5 C5 . . DMY C3 C4 C2 . DMY H3 C3 . . DMY C2 C3 N1 . DMY N1 C2 C1 . DMY HN1 N1 . . DMY C1 N1 O1 . DMY H1 C1 . . DMY O1 C1 . END DMY C2 C5 . ADD DMY C8 C11 . ADD DMY C14 C17 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd DMY C19 O4 coval 1.410 0.020 DMY N7 C19 coval 1.330 0.020 DMY HN7 N7 coval 1.010 0.020 DMY C20 N7 coval 1.450 0.020 DMY H201 C20 coval 1.090 0.020 DMY H202 C20 coval 1.090 0.020 DMY C21 C20 coval 1.524 0.020 DMY H211 C21 coval 1.090 0.020 DMY H212 C21 coval 1.090 0.020 DMY C22 C21 coval 1.510 0.020 DMY N9 C22 coval 1.332 0.020 DMY HN92 N9 coval 1.015 0.020 DMY HN91 N9 coval 1.015 0.020 DMY N8 C22 coval 1.330 0.020 DMY HN8 N8 coval 1.010 0.020 DMY C16 C19 coval 1.500 0.020 DMY N6 C16 coval 1.350 0.020 DMY C18 N6 coval 1.500 0.020 DMY H183 C18 coval 1.090 0.020 DMY H182 C18 coval 1.090 0.020 DMY H181 C18 coval 1.090 0.020 DMY C17 N6 coval 1.370 0.020 DMY H17 C17 coval 1.090 0.020 DMY C15 C16 coval 1.390 0.020 DMY H15 C15 coval 1.090 0.020 DMY C14 C15 coval 1.390 0.020 DMY C14 C17 coval 1.390 0.020 DMY N5 C14 coval 1.400 0.020 DMY HN5 N5 coval 1.010 0.020 DMY C13 N5 coval 1.330 0.020 DMY O3 C13 coval 1.410 0.020 DMY C10 C13 coval 1.500 0.020 DMY N4 C10 coval 1.350 0.020 DMY C12 N4 coval 1.500 0.020 DMY H123 C12 coval 1.090 0.020 DMY H122 C12 coval 1.090 0.020 DMY H121 C12 coval 1.090 0.020 DMY C11 N4 coval 1.370 0.020 DMY H11 C11 coval 1.090 0.020 DMY C9 C10 coval 1.390 0.020 DMY H9 C9 coval 1.090 0.020 DMY C8 C9 coval 1.390 0.020 DMY C8 C11 coval 1.390 0.020 DMY N3 C8 coval 1.400 0.020 DMY HN3 N3 coval 1.010 0.020 DMY C7 N3 coval 1.330 0.020 DMY O2 C7 coval 1.410 0.020 DMY C4 C7 coval 1.500 0.020 DMY N2 C4 coval 1.350 0.020 DMY C6 N2 coval 1.500 0.020 DMY H63 C6 coval 1.090 0.020 DMY H62 C6 coval 1.090 0.020 DMY H61 C6 coval 1.090 0.020 DMY C5 N2 coval 1.370 0.020 DMY H5 C5 coval 1.090 0.020 DMY C3 C4 coval 1.390 0.020 DMY H3 C3 coval 1.090 0.020 DMY C2 C3 coval 1.390 0.020 DMY C2 C5 coval 1.390 0.020 DMY N1 C2 coval 1.400 0.020 DMY HN1 N1 coval 1.010 0.020 DMY C1 N1 coval 1.330 0.020 DMY H1 C1 coval 1.090 0.020 DMY O1 C1 coval 1.230 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd DMY O4 C19 N7 123.000 3.000 DMY O4 C19 C16 120.500 3.000 DMY N7 C19 C16 120.000 3.000 DMY C19 N7 HN7 120.000 3.000 DMY C19 N7 C20 121.500 3.000 DMY HN7 N7 C20 118.500 3.000 DMY N7 C20 H201 109.470 3.000 DMY N7 C20 H202 109.470 3.000 DMY N7 C20 C21 112.000 3.000 DMY H201 C20 H202 107.900 3.000 DMY H201 C20 C21 109.470 3.000 DMY H202 C20 C21 109.470 3.000 DMY C20 C21 H211 109.470 3.000 DMY C20 C21 H212 109.470 3.000 DMY C20 C21 C22 109.470 3.000 DMY H211 C21 H212 107.900 3.000 DMY H211 C21 C22 109.470 3.000 DMY H212 C21 C22 109.470 3.000 DMY C21 C22 N9 116.500 3.000 DMY C21 C22 N8 116.500 3.000 DMY N9 C22 N8 120.000 3.000 DMY C22 N9 HN92 120.000 3.000 DMY C22 N9 HN91 120.000 3.000 DMY HN92 N9 HN91 120.000 3.000 DMY C22 N8 HN8 120.000 3.000 DMY C19 C16 N6 126.000 3.000 DMY C19 C16 C15 126.000 3.000 DMY N6 C16 C15 108.000 3.000 DMY C16 N6 C18 126.000 3.000 DMY C16 N6 C17 108.000 3.000 DMY C18 N6 C17 126.000 3.000 DMY N6 C18 H183 109.470 3.000 DMY N6 C18 H182 109.470 3.000 DMY N6 C18 H181 109.470 3.000 DMY H183 C18 H182 109.470 3.000 DMY H183 C18 H181 109.470 3.000 DMY H182 C18 H181 109.470 3.000 DMY N6 C17 H17 126.000 3.000 DMY N6 C17 C14 108.000 3.000 DMY H17 C17 C14 126.000 3.000 DMY C16 C15 H15 126.000 3.000 DMY C16 C15 C14 108.000 3.000 DMY H15 C15 C14 126.000 3.000 DMY C15 C14 N5 126.000 3.000 DMY C15 C14 C17 108.000 3.000 DMY N5 C14 C17 126.000 3.000 DMY C14 N5 HN5 120.000 3.000 DMY C14 N5 C13 120.000 3.000 DMY HN5 N5 C13 120.000 3.000 DMY N5 C13 O3 123.000 3.000 DMY N5 C13 C10 120.000 3.000 DMY O3 C13 C10 120.500 3.000 DMY C13 C10 N4 126.000 3.000 DMY C13 C10 C9 126.000 3.000 DMY N4 C10 C9 108.000 3.000 DMY C10 N4 C12 126.000 3.000 DMY C10 N4 C11 108.000 3.000 DMY C12 N4 C11 126.000 3.000 DMY N4 C12 H123 109.470 3.000 DMY N4 C12 H122 109.470 3.000 DMY N4 C12 H121 109.470 3.000 DMY H123 C12 H122 109.470 3.000 DMY H123 C12 H121 109.470 3.000 DMY H122 C12 H121 109.470 3.000 DMY N4 C11 H11 126.000 3.000 DMY N4 C11 C8 108.000 3.000 DMY H11 C11 C8 126.000 3.000 DMY C10 C9 H9 126.000 3.000 DMY C10 C9 C8 108.000 3.000 DMY H9 C9 C8 126.000 3.000 DMY C9 C8 N3 126.000 3.000 DMY C9 C8 C11 108.000 3.000 DMY N3 C8 C11 126.000 3.000 DMY C8 N3 HN3 120.000 3.000 DMY C8 N3 C7 120.000 3.000 DMY HN3 N3 C7 120.000 3.000 DMY N3 C7 O2 123.000 3.000 DMY N3 C7 C4 120.000 3.000 DMY O2 C7 C4 120.500 3.000 DMY C7 C4 N2 126.000 3.000 DMY C7 C4 C3 126.000 3.000 DMY N2 C4 C3 108.000 3.000 DMY C4 N2 C6 126.000 3.000 DMY C4 N2 C5 108.000 3.000 DMY C6 N2 C5 126.000 3.000 DMY N2 C6 H63 109.470 3.000 DMY N2 C6 H62 109.470 3.000 DMY N2 C6 H61 109.470 3.000 DMY H63 C6 H62 109.470 3.000 DMY H63 C6 H61 109.470 3.000 DMY H62 C6 H61 109.470 3.000 DMY N2 C5 H5 126.000 3.000 DMY N2 C5 C2 108.000 3.000 DMY H5 C5 C2 126.000 3.000 DMY C4 C3 H3 126.000 3.000 DMY C4 C3 C2 108.000 3.000 DMY H3 C3 C2 126.000 3.000 DMY C3 C2 N1 126.000 3.000 DMY C3 C2 C5 108.000 3.000 DMY N1 C2 C5 126.000 3.000 DMY C2 N1 HN1 120.000 3.000 DMY C2 N1 C1 120.000 3.000 DMY HN1 N1 C1 120.000 3.000 DMY N1 C1 H1 120.000 3.000 DMY N1 C1 O1 120.000 3.000 DMY H1 C1 O1 123.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period DMY CONST_1 O4 C19 N7 C20 0.000 0.000 0 DMY var_1 C19 N7 C20 C21 81.116 20.000 3 DMY var_2 N7 C20 C21 C22 -178.385 20.000 3 DMY var_3 C20 C21 C22 N8 83.172 20.000 3 DMY CONST_2 C21 C22 N9 HN91 180.000 0.000 0 DMY CONST_3 C21 C22 N8 HN8 180.000 0.000 0 DMY var_4 O4 C19 C16 C15 -152.655 20.000 1 DMY var_5 C19 C16 N6 C17 -172.964 20.000 1 DMY var_6 C16 N6 C18 H181 0.000 20.000 1 DMY CONST_4 C16 N6 C17 C14 0.000 0.000 0 DMY CONST_5 C19 C16 C15 C14 180.000 0.000 0 DMY CONST_6 C16 C15 C14 N5 180.000 0.000 0 DMY CONST_7 C16 C15 C14 C17 0.000 0.000 0 DMY var_7 C15 C14 N5 C13 -178.403 20.000 1 DMY CONST_8 C14 N5 C13 C10 180.000 0.000 0 DMY var_8 N5 C13 C10 C9 24.936 20.000 1 DMY var_9 C13 C10 N4 C11 -175.772 20.000 1 DMY var_10 C10 N4 C12 H121 0.000 20.000 1 DMY CONST_9 C10 N4 C11 C8 0.000 0.000 0 DMY CONST_10 C13 C10 C9 C8 180.000 0.000 0 DMY CONST_11 C10 C9 C8 N3 180.000 0.000 0 DMY CONST_12 C10 C9 C8 C11 0.000 0.000 0 DMY var_11 C9 C8 N3 C7 -179.591 20.000 1 DMY CONST_13 C8 N3 C7 C4 180.000 0.000 0 DMY var_12 N3 C7 C4 C3 22.759 20.000 1 DMY var_13 C7 C4 N2 C5 -176.917 20.000 1 DMY var_14 C4 N2 C6 H61 0.000 20.000 1 DMY CONST_14 C4 N2 C5 C2 0.000 0.000 0 DMY CONST_15 C7 C4 C3 C2 180.000 0.000 0 DMY CONST_16 C4 C3 C2 N1 180.000 0.000 0 DMY CONST_17 C4 C3 C2 C5 0.000 0.000 0 DMY var_15 C3 C2 N1 C1 179.562 20.000 1 DMY var_16 C2 N1 C1 O1 0.749 20.000 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd DMY plan-1 C2 0.020 DMY plan-1 N1 0.020 DMY plan-1 C3 0.020 DMY plan-1 C5 0.020 DMY plan-1 C4 0.020 DMY plan-1 N2 0.020 DMY plan-2 C7 0.020 DMY plan-2 C4 0.020 DMY plan-2 O2 0.020 DMY plan-2 N3 0.020 DMY plan-3 C8 0.020 DMY plan-3 N3 0.020 DMY plan-3 C9 0.020 DMY plan-3 C11 0.020 DMY plan-3 C10 0.020 DMY plan-3 N4 0.020 DMY plan-4 C13 0.020 DMY plan-4 C10 0.020 DMY plan-4 O3 0.020 DMY plan-4 N5 0.020 DMY plan-5 C14 0.020 DMY plan-5 N5 0.020 DMY plan-5 C15 0.020 DMY plan-5 C17 0.020 DMY plan-5 C16 0.020 DMY plan-5 N6 0.020 DMY plan-6 C19 0.020 DMY plan-6 C16 0.020 DMY plan-6 O4 0.020 DMY plan-6 N7 0.020 DMY plan-7 C22 0.020 DMY plan-7 C21 0.020 DMY plan-7 N8 0.020 DMY plan-7 N9 0.020 # data_comp_EOH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge EOH O O OH1 0.000 EOH HO H HOH1 0.000 EOH C1 C CH2 0.000 EOH H11 H HCH2 0.000 EOH H12 H HCH2 0.000 EOH C2 C CH3 0.000 EOH H23 H HCH3 0.000 EOH H22 H HCH3 0.000 EOH H21 H HCH3 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type EOH O n/a C1 START EOH HO O . . EOH C1 O C2 . EOH H11 C1 . . EOH H12 C1 . . EOH C2 C1 H21 . EOH H23 C2 . . EOH H22 C2 . . EOH H21 C2 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd EOH HO O coval 0.980 0.020 EOH C1 O coval 1.410 0.020 EOH H11 C1 coval 1.090 0.020 EOH H12 C1 coval 1.090 0.020 EOH C2 C1 coval 1.524 0.020 EOH H23 C2 coval 1.090 0.020 EOH H22 C2 coval 1.090 0.020 EOH H21 C2 coval 1.090 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd EOH HO O C1 109.470 3.000 EOH O C1 H11 109.470 3.000 EOH O C1 H12 109.470 3.000 EOH O C1 C2 112.000 3.000 EOH H11 C1 H12 107.900 3.000 EOH H11 C1 C2 109.470 3.000 EOH H12 C1 C2 109.470 3.000 EOH C1 C2 H23 109.470 3.000 EOH C1 C2 H22 109.470 3.000 EOH C1 C2 H21 109.470 3.000 EOH H23 C2 H22 109.470 3.000 EOH H23 C2 H21 109.470 3.000 EOH H22 C2 H21 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period EOH var_1 O C1 C2 H21 0.000 20.000 1 # data_comp_FAD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FAD O1P O OP 0.000 FAD P P P 0.000 FAD O2P O OH1 0.000 FAD HOP2 H HOH1 0.000 FAD O5* O O2 0.000 FAD C5* C CH2 0.000 FAD H5*1 H HCH2 0.000 FAD H5*2 H HCH2 0.000 FAD C4* C CH1 0.000 FAD H4* H HCH1 0.000 FAD O4* O OH1 0.000 FAD HO4* H HOH1 0.000 FAD C3* C CH1 0.000 FAD H3* H HCH1 0.000 FAD O3* O OH1 0.000 FAD HO3* H HOH1 0.000 FAD C2* C CH1 0.000 FAD H2* H HCH1 0.000 FAD O2* O OH1 0.000 FAD HO2* H HOH1 0.000 FAD C1* C CH2 0.000 FAD H1*1 H HCH2 0.000 FAD H1*2 H HCH2 0.000 FAD N10 N NR6 0.000 FAD C9A C CR66 0.000 FAD C9 C CR16 0.000 FAD H9 H HCR6 0.000 FAD C8 C CR6 0.000 FAD C8M C CH3 0.000 FAD HM83 H HCH3 0.000 FAD HM82 H HCH3 0.000 FAD HM81 H HCH3 0.000 FAD C7 C CR6 0.000 FAD C7M C CH3 0.000 FAD HM73 H HCH3 0.000 FAD HM72 H HCH3 0.000 FAD HM71 H HCH3 0.000 FAD C5A C CR66 0.000 FAD C6 C CR16 0.000 FAD H6 H HCR6 0.000 FAD C10 C CR66 0.000 FAD C4A C CR66 0.000 FAD N5 N NR16 0.000 FAD C4 C CR6 0.000 FAD O4 O O 0.000 FAD N3 N NR16 0.000 FAD HN3 H HNR6 0.000 FAD C2 C CR6 0.000 FAD O2 O O 0.000 FAD N1 N NR16 0.000 FAD O3P O O2 0.000 FAD AP P P 0.000 FAD AO1 O OP 0.000 FAD AO2 O OH1 0.000 FAD HOA2 H HOH1 0.000 FAD AO5* O O2 0.000 FAD AC5* C CH2 0.000 FAD AH51 H HCH2 0.000 FAD AH52 H HCH2 0.000 FAD AC4* C CH1 0.000 FAD AH4* H HCH1 0.000 FAD AO4* O O2 0.000 FAD AC1* C CH1 0.000 FAD AH1* H HCH1 0.000 FAD AC2* C CH1 0.000 FAD AH2* H HCH1 0.000 FAD AO2* O OH1 0.000 FAD AHO2 H HOH1 0.000 FAD AC3* C CH1 0.000 FAD AH3* H HCH1 0.000 FAD AO3* O OH1 0.000 FAD AHO3 H HOH1 0.000 FAD AN9 N NR5 0.000 FAD AC8 C CR15 0.000 FAD AH8 H HCR5 0.000 FAD AN7 N NR15 0.000 FAD AC5 C CR56 0.000 FAD AC6 C CR6 0.000 FAD AN6 N NH2 0.000 FAD AH62 H HNH2 0.000 FAD AH61 H HNH2 0.000 FAD AC4 C CR56 0.000 FAD AN3 N NR16 0.000 FAD AC2 C CR16 0.000 FAD AH2 H HCR6 0.000 FAD AN1 N NR16 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type FAD O1P n/a P START FAD P O1P O3P . FAD O2P P HOP2 . FAD HOP2 O2P . . FAD O5* P C5* . FAD C5* O5* C4* . FAD H5*1 C5* . . FAD H5*2 C5* . . FAD C4* C5* C3* . FAD H4* C4* . . FAD O4* C4* HO4* . FAD HO4* O4* . . FAD C3* C4* C2* . FAD H3* C3* . . FAD O3* C3* HO3* . FAD HO3* O3* . . FAD C2* C3* C1* . FAD H2* C2* . . FAD O2* C2* HO2* . FAD HO2* O2* . . FAD C1* C2* N10 . FAD H1*1 C1* . . FAD H1*2 C1* . . FAD N10 C1* C10 . FAD C9A N10 C5A . FAD C9 C9A C8 . FAD H9 C9 . . FAD C8 C9 C7 . FAD C8M C8 HM81 . FAD HM83 C8M . . FAD HM82 C8M . . FAD HM81 C8M . . FAD C7 C8 C7M . FAD C7M C7 HM71 . FAD HM73 C7M . . FAD HM72 C7M . . FAD HM71 C7M . . FAD C5A C9A C6 . FAD C6 C5A H6 . FAD H6 C6 . . FAD C10 N10 C4A . FAD C4A C10 C4 . FAD N5 C4A . . FAD C4 C4A N3 . FAD O4 C4 . . FAD N3 C4 C2 . FAD HN3 N3 . . FAD C2 N3 N1 . FAD O2 C2 . . FAD N1 C2 . . FAD O3P P AP . FAD AP O3P AO5* . FAD AO1 AP . . FAD AO2 AP HOA2 . FAD HOA2 AO2 . . FAD AO5* AP AC5* . FAD AC5* AO5* AC4* . FAD AH51 AC5* . . FAD AH52 AC5* . . FAD AC4* AC5* AO4* . FAD AH4* AC4* . . FAD AO4* AC4* AC1* . FAD AC1* AO4* AN9 . FAD AH1* AC1* . . FAD AC2* AC1* AC3* . FAD AH2* AC2* . . FAD AO2* AC2* AHO2 . FAD AHO2 AO2* . . FAD AC3* AC2* AO3* . FAD AH3* AC3* . . FAD AO3* AC3* AHO3 . FAD AHO3 AO3* . . FAD AN9 AC1* AC8 . FAD AC8 AN9 AN7 . FAD AH8 AC8 . . FAD AN7 AC8 AC5 . FAD AC5 AN7 AC4 . FAD AC6 AC5 AN6 . FAD AN6 AC6 AH61 . FAD AH62 AN6 . . FAD AH61 AN6 . . FAD AC4 AC5 AN3 . FAD AN3 AC4 AC2 . FAD AC2 AN3 AN1 . FAD AH2 AC2 . . FAD AN1 AC2 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd FAD P O1P coval 1.480 0.020 FAD O2P P coval 1.540 0.020 FAD HOP2 O2P coval 0.980 0.020 FAD O5* P coval 1.610 0.020 FAD C5* O5* coval 1.410 0.020 FAD H5*1 C5* coval 1.090 0.020 FAD H5*2 C5* coval 1.090 0.020 FAD C4* C5* coval 1.524 0.020 FAD H4* C4* coval 1.090 0.020 FAD O4* C4* coval 1.410 0.020 FAD HO4* O4* coval 0.980 0.020 FAD C3* C4* coval 1.524 0.020 FAD H3* C3* coval 1.090 0.020 FAD O3* C3* coval 1.410 0.020 FAD HO3* O3* coval 0.980 0.020 FAD C2* C3* coval 1.524 0.020 FAD H2* C2* coval 1.090 0.020 FAD O2* C2* coval 1.410 0.020 FAD HO2* O2* coval 0.980 0.020 FAD C1* C2* coval 1.524 0.020 FAD H1*1 C1* coval 1.090 0.020 FAD H1*2 C1* coval 1.090 0.020 FAD N10 C1* coval 1.500 0.020 FAD C9A N10 coval 1.380 0.020 FAD C9 C9A coval 1.390 0.020 FAD H9 C9 coval 1.090 0.020 FAD C8 C9 coval 1.390 0.020 FAD C8M C8 coval 1.500 0.020 FAD HM83 C8M coval 1.090 0.020 FAD HM82 C8M coval 1.090 0.020 FAD HM81 C8M coval 1.090 0.020 FAD C7 C8 coval 1.390 0.020 FAD C7M C7 coval 1.500 0.020 FAD HM73 C7M coval 1.090 0.020 FAD HM72 C7M coval 1.090 0.020 FAD HM71 C7M coval 1.090 0.020 FAD C5A C9A coval 1.390 0.020 FAD C6 C5A coval 1.390 0.020 FAD C6 C7 coval 1.390 0.020 FAD H6 C6 coval 1.090 0.020 FAD C10 N10 coval 1.380 0.020 FAD C4A C10 coval 1.390 0.020 FAD N5 C4A coval 1.380 0.020 FAD N5 C5A coval 1.380 0.020 FAD C4 C4A coval 1.390 0.020 FAD O4 C4 coval 1.230 0.020 FAD N3 C4 coval 1.380 0.020 FAD HN3 N3 coval 1.040 0.020 FAD C2 N3 coval 1.380 0.020 FAD O2 C2 coval 1.230 0.020 FAD N1 C2 coval 1.380 0.020 FAD N1 C10 coval 1.380 0.020 FAD O3P P coval 1.610 0.020 FAD AP O3P coval 1.610 0.020 FAD AO1 AP coval 1.480 0.020 FAD AO2 AP coval 1.540 0.020 FAD HOA2 AO2 coval 0.980 0.020 FAD AO5* AP coval 1.610 0.020 FAD AC5* AO5* coval 1.410 0.020 FAD AH51 AC5* coval 1.090 0.020 FAD AH52 AC5* coval 1.090 0.020 FAD AC4* AC5* coval 1.524 0.020 FAD AC4* AC3* coval 1.524 0.020 FAD AH4* AC4* coval 1.090 0.020 FAD AO4* AC4* coval 1.410 0.020 FAD AC1* AO4* coval 1.410 0.020 FAD AH1* AC1* coval 1.090 0.020 FAD AC2* AC1* coval 1.524 0.020 FAD AH2* AC2* coval 1.090 0.020 FAD AO2* AC2* coval 1.410 0.020 FAD AHO2 AO2* coval 0.980 0.020 FAD AC3* AC2* coval 1.524 0.020 FAD AH3* AC3* coval 1.090 0.020 FAD AO3* AC3* coval 1.410 0.020 FAD AHO3 AO3* coval 0.980 0.020 FAD AN9 AC1* coval 1.475 0.020 FAD AN9 AC4 coval 1.375 0.020 FAD AC8 AN9 coval 1.370 0.020 FAD AH8 AC8 coval 1.090 0.020 FAD AN7 AC8 coval 1.350 0.020 FAD AC5 AN7 coval 1.350 0.020 FAD AC6 AC5 coval 1.390 0.020 FAD AC6 AN1 coval 1.380 0.020 FAD AN6 AC6 coval 1.330 0.020 FAD AH62 AN6 coval 1.015 0.020 FAD AH61 AN6 coval 1.015 0.020 FAD AC4 AC5 coval 1.390 0.020 FAD AN3 AC4 coval 1.355 0.020 FAD AC2 AN3 coval 1.380 0.020 FAD AH2 AC2 coval 1.090 0.020 FAD AN1 AC2 coval 1.380 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd FAD O1P P O2P 109.500 3.000 FAD O1P P O5* 108.200 3.000 FAD O1P P O3P 108.200 3.000 FAD O2P P O5* 109.500 3.000 FAD O2P P O3P 109.500 3.000 FAD O5* P O3P 102.600 3.000 FAD P O2P HOP2 120.000 3.000 FAD P O5* C5* 120.500 3.000 FAD O5* C5* H5*1 109.470 3.000 FAD O5* C5* H5*2 109.470 3.000 FAD O5* C5* C4* 109.470 3.000 FAD H5*1 C5* H5*2 107.900 3.000 FAD H5*1 C5* C4* 109.470 3.000 FAD H5*2 C5* C4* 109.470 3.000 FAD C5* C4* H4* 108.340 3.000 FAD C5* C4* O4* 109.470 3.000 FAD C5* C4* C3* 111.000 3.000 FAD H4* C4* O4* 109.470 3.000 FAD H4* C4* C3* 108.340 3.000 FAD O4* C4* C3* 109.470 3.000 FAD C4* O4* HO4* 109.470 3.000 FAD C4* C3* H3* 108.340 3.000 FAD C4* C3* O3* 109.470 3.000 FAD C4* C3* C2* 111.000 3.000 FAD H3* C3* O3* 109.470 3.000 FAD H3* C3* C2* 108.340 3.000 FAD O3* C3* C2* 109.470 3.000 FAD C3* O3* HO3* 109.470 3.000 FAD C3* C2* H2* 108.340 3.000 FAD C3* C2* O2* 109.470 3.000 FAD C3* C2* C1* 111.000 3.000 FAD H2* C2* O2* 109.470 3.000 FAD H2* C2* C1* 108.340 3.000 FAD O2* C2* C1* 109.470 3.000 FAD C2* O2* HO2* 109.470 3.000 FAD C2* C1* H1*1 109.470 3.000 FAD C2* C1* H1*2 109.470 3.000 FAD C2* C1* N10 109.470 3.000 FAD H1*1 C1* H1*2 107.900 3.000 FAD H1*1 C1* N10 109.470 3.000 FAD H1*2 C1* N10 109.470 3.000 FAD C1* N10 C9A 120.000 3.000 FAD C1* N10 C10 120.000 3.000 FAD C9A N10 C10 120.000 3.000 FAD N10 C9A C9 120.000 3.000 FAD N10 C9A C5A 120.000 3.000 FAD C9 C9A C5A 120.000 3.000 FAD C9A C9 H9 120.000 3.000 FAD C9A C9 C8 120.000 3.000 FAD H9 C9 C8 120.000 3.000 FAD C9 C8 C8M 120.000 3.000 FAD C9 C8 C7 120.000 3.000 FAD C8M C8 C7 120.000 3.000 FAD C8 C8M HM83 109.470 3.000 FAD C8 C8M HM82 109.470 3.000 FAD C8 C8M HM81 109.470 3.000 FAD HM83 C8M HM82 109.470 3.000 FAD HM83 C8M HM81 109.470 3.000 FAD HM82 C8M HM81 109.470 3.000 FAD C8 C7 C7M 120.000 3.000 FAD C8 C7 C6 120.000 3.000 FAD C7M C7 C6 120.000 3.000 FAD C7 C7M HM73 109.470 3.000 FAD C7 C7M HM72 109.470 3.000 FAD C7 C7M HM71 109.470 3.000 FAD HM73 C7M HM72 109.470 3.000 FAD HM73 C7M HM71 109.470 3.000 FAD HM72 C7M HM71 109.470 3.000 FAD C9A C5A C6 120.000 3.000 FAD C9A C5A N5 120.000 3.000 FAD C6 C5A N5 120.000 3.000 FAD C5A C6 H6 120.000 3.000 FAD C5A C6 C7 120.000 3.000 FAD H6 C6 C7 120.000 3.000 FAD N10 C10 C4A 120.000 3.000 FAD N10 C10 N1 120.000 3.000 FAD C4A C10 N1 120.000 3.000 FAD C10 C4A N5 120.000 3.000 FAD C10 C4A C4 120.000 3.000 FAD N5 C4A C4 120.000 3.000 FAD C4A N5 C5A 120.000 3.000 FAD C4A C4 O4 120.000 3.000 FAD C4A C4 N3 120.000 3.000 FAD O4 C4 N3 120.000 3.000 FAD C4 N3 HN3 120.000 3.000 FAD C4 N3 C2 120.000 3.000 FAD HN3 N3 C2 120.000 3.000 FAD N3 C2 O2 120.000 3.000 FAD N3 C2 N1 120.000 3.000 FAD O2 C2 N1 120.000 3.000 FAD C2 N1 C10 120.000 3.000 FAD P O3P AP 120.500 3.000 FAD O3P AP AO1 108.200 3.000 FAD O3P AP AO2 109.500 3.000 FAD O3P AP AO5* 102.600 3.000 FAD AO1 AP AO2 109.500 3.000 FAD AO1 AP AO5* 108.200 3.000 FAD AO2 AP AO5* 109.500 3.000 FAD AP AO2 HOA2 120.000 3.000 FAD AP AO5* AC5* 120.500 3.000 FAD AO5* AC5* AH51 109.470 3.000 FAD AO5* AC5* AH52 109.470 3.000 FAD AO5* AC5* AC4* 109.470 3.000 FAD AH51 AC5* AH52 107.900 3.000 FAD AH51 AC5* AC4* 109.470 3.000 FAD AH52 AC5* AC4* 109.470 3.000 FAD AC5* AC4* AH4* 108.340 3.000 FAD AC5* AC4* AO4* 109.470 3.000 FAD AC5* AC4* AC3* 111.000 3.000 FAD AH4* AC4* AO4* 109.470 3.000 FAD AH4* AC4* AC3* 108.340 3.000 FAD AO4* AC4* AC3* 109.470 3.000 FAD AC4* AO4* AC1* 111.800 3.000 FAD AO4* AC1* AH1* 109.470 3.000 FAD AO4* AC1* AC2* 109.470 3.000 FAD AO4* AC1* AN9 109.470 3.000 FAD AH1* AC1* AC2* 108.340 3.000 FAD AH1* AC1* AN9 109.470 3.000 FAD AC2* AC1* AN9 109.470 3.000 FAD AC1* AC2* AH2* 108.340 3.000 FAD AC1* AC2* AO2* 109.470 3.000 FAD AC1* AC2* AC3* 111.000 3.000 FAD AH2* AC2* AO2* 109.470 3.000 FAD AH2* AC2* AC3* 108.340 3.000 FAD AO2* AC2* AC3* 109.470 3.000 FAD AC2* AO2* AHO2 109.470 3.000 FAD AC2* AC3* AH3* 108.340 3.000 FAD AC2* AC3* AO3* 109.470 3.000 FAD AC2* AC3* AC4* 111.000 3.000 FAD AH3* AC3* AO3* 109.470 3.000 FAD AH3* AC3* AC4* 108.340 3.000 FAD AO3* AC3* AC4* 109.470 3.000 FAD AC3* AO3* AHO3 109.470 3.000 FAD AC1* AN9 AC8 126.000 3.000 FAD AC1* AN9 AC4 126.000 3.000 FAD AC8 AN9 AC4 108.000 3.000 FAD AN9 AC8 AH8 126.000 3.000 FAD AN9 AC8 AN7 108.000 3.000 FAD AH8 AC8 AN7 126.000 3.000 FAD AC8 AN7 AC5 108.000 3.000 FAD AN7 AC5 AC6 132.000 3.000 FAD AN7 AC5 AC4 108.000 3.000 FAD AC6 AC5 AC4 120.000 3.000 FAD AC5 AC6 AN6 120.000 3.000 FAD AC5 AC6 AN1 120.000 3.000 FAD AN6 AC6 AN1 120.000 3.000 FAD AC6 AN6 AH62 120.000 3.000 FAD AC6 AN6 AH61 120.000 3.000 FAD AH62 AN6 AH61 120.000 3.000 FAD AC5 AC4 AN3 120.000 3.000 FAD AC5 AC4 AN9 108.000 3.000 FAD AN3 AC4 AN9 132.000 3.000 FAD AC4 AN3 AC2 120.000 3.000 FAD AN3 AC2 AH2 120.000 3.000 FAD AN3 AC2 AN1 120.000 3.000 FAD AH2 AC2 AN1 120.000 3.000 FAD AC2 AN1 AC6 120.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period FAD var_1 O1P P O2P HOP2 0.000 20.000 1 FAD var_2 O1P P O5* C5* -157.481 20.000 1 FAD var_3 P O5* C5* C4* -143.857 20.000 1 FAD var_4 O5* C5* C4* C3* 161.393 20.000 3 FAD var_5 C5* C4* O4* HO4* 0.000 20.000 1 FAD var_6 C5* C4* C3* C2* 167.149 20.000 3 FAD var_7 C4* C3* O3* HO3* 0.000 20.000 1 FAD var_8 C4* C3* C2* C1* -167.657 20.000 3 FAD var_9 C3* C2* O2* HO2* 0.000 20.000 1 FAD var_10 C3* C2* C1* N10 -167.073 20.000 3 FAD var_11 C2* C1* N10 C10 -81.639 20.000 1 FAD CONST_1 C1* N10 C9A C5A 180.000 0.000 0 FAD CONST_2 N10 C9A C9 C8 180.000 0.000 0 FAD CONST_3 C9A C9 C8 C7 0.000 0.000 0 FAD var_12 C9 C8 C8M HM81 0.000 20.000 1 FAD CONST_4 C9 C8 C7 C7M 180.000 0.000 0 FAD CONST_5 C9 C8 C7 C6 0.000 0.000 0 FAD var_13 C8 C7 C7M HM71 0.000 20.000 1 FAD CONST_6 N10 C9A C5A C6 -177.383 0.000 0 FAD CONST_7 N10 C9A C5A N5 2.176 0.000 0 FAD CONST_8 C9A C5A C6 C7 0.000 0.000 0 FAD CONST_9 C1* N10 C10 C4A 180.000 0.000 0 FAD CONST_10 C1* N10 C10 N1 0.000 0.000 0 FAD CONST_11 N10 C10 C4A C4 -178.109 0.000 0 FAD CONST_12 C10 C4A N5 C5A 0.000 0.000 0 FAD CONST_13 C10 C4A C4 N3 0.000 0.000 0 FAD CONST_14 C4A C4 N3 C2 0.000 0.000 0 FAD CONST_15 C4 N3 C2 N1 0.000 0.000 0 FAD CONST_16 N3 C2 N1 C10 0.000 0.000 0 FAD var_14 O1P P O3P AP -44.492 20.000 1 FAD var_15 P O3P AP AO5* 81.848 20.000 1 FAD var_16 O3P AP AO2 HOA2 0.000 20.000 1 FAD var_17 O3P AP AO5* AC5* 76.423 20.000 1 FAD var_18 AP AO5* AC5* AC4* 137.646 20.000 1 FAD var_19 AO5* AC5* AC4* AO4* 170.428 20.000 3 FAD var_20 AO5* AC5* AC4* AC3* -72.219 20.000 3 FAD var_21 AC5* AC4* AO4* AC1* 149.149 20.000 1 FAD var_22 AC4* AO4* AC1* AN9 -162.774 20.000 1 FAD var_23 AO4* AC1* AC2* AC3* 45.210 20.000 3 FAD var_24 AC1* AC2* AO2* AHO2 0.000 20.000 1 FAD var_25 AC1* AC2* AC3* AO3* 94.892 20.000 3 FAD var_26 AC1* AC2* AC3* AC4* -28.323 20.000 3 FAD var_27 AC2* AC3* AO3* AHO3 0.000 20.000 1 FAD var_28 AO4* AC1* AN9 AC8 64.004 20.000 1 FAD var_29 AO4* AC1* AN9 AC4 -112.018 20.000 1 FAD CONST_17 AC1* AN9 AC8 AN7 180.000 0.000 0 FAD CONST_18 AN9 AC8 AN7 AC5 0.000 0.000 0 FAD CONST_19 AC8 AN7 AC5 AC4 0.000 0.000 0 FAD CONST_20 AN7 AC5 AC6 AN6 0.000 0.000 0 FAD CONST_21 AN7 AC5 AC6 AN1 180.000 0.000 0 FAD var_30 AC5 AC6 AN6 AH61 0.000 20.000 1 FAD CONST_22 AN7 AC5 AC4 AN3 180.000 0.000 0 FAD CONST_23 AN7 AC5 AC4 AN9 0.000 0.000 0 FAD CONST_24 AC5 AC4 AN3 AC2 0.000 0.000 0 FAD CONST_25 AC4 AN3 AC2 AN1 0.000 0.000 0 FAD CONST_26 AN3 AC2 AN1 AC6 0.000 0.000 0 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign FAD chir_01 AC4* AC5* AO4* AC3* negativ FAD chir_02 AC3* AC4* AO3* AC2* negativ FAD chir_03 AC2* AC3* AO2* AC1* negativ FAD chir_04 AC1* AO4* AC2* AN9 positiv FAD chir_05 C2* C1* O2* C3* positiv FAD chir_06 C3* C2* O3* C4* positiv FAD chir_07 C4* C3* O4* C5* positiv loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd FAD plan-1 AN9 0.020 FAD plan-1 AC1* 0.020 FAD plan-1 AC8 0.020 FAD plan-1 AC4 0.020 FAD plan-1 AN7 0.020 FAD plan-1 AC5 0.020 FAD plan-1 AC6 0.020 FAD plan-1 AN1 0.020 FAD plan-1 AC2 0.020 FAD plan-1 AN3 0.020 FAD plan-2 C2 0.020 FAD plan-2 N1 0.020 FAD plan-2 O2 0.020 FAD plan-2 N3 0.020 FAD plan-2 C4 0.020 FAD plan-2 C4A 0.020 FAD plan-2 N5 0.020 FAD plan-2 C5A 0.020 FAD plan-2 C6 0.020 FAD plan-2 C7 0.020 FAD plan-2 C8 0.020 FAD plan-2 C9 0.020 FAD plan-2 C9A 0.020 FAD plan-2 N10 0.020 FAD plan-2 C10 0.020 # data_comp_FBP # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FBP O4P O OP 0.000 FBP P2 P P 0.000 FBP O5P O OH1 0.000 FBP HOP5 H HOH1 0.000 FBP O6P O OH1 0.000 FBP HOP6 H HOH1 0.000 FBP O6 O O2 0.000 FBP C6 C CH2 0.000 FBP H61 H HCH2 0.000 FBP H62 H HCH2 0.000 FBP C5 C CH1 0.000 FBP H5 H HCH1 0.000 FBP O5 O O2 0.000 FBP C4 C CH1 0.000 FBP H4 H HCH1 0.000 FBP O4 O OH1 0.000 FBP HO4 H HOH1 0.000 FBP C3 C CH1 0.000 FBP H3 H HCH1 0.000 FBP O3 O OH1 0.000 FBP HO3 H HOH1 0.000 FBP C2 C CT 0.000 FBP O2 O OH1 0.000 FBP HO2 H HOH1 0.000 FBP C1 C CH2 0.000 FBP H11 H HCH2 0.000 FBP H12 H HCH2 0.000 FBP O1 O O2 0.000 FBP P1 P P 0.000 FBP O1P O OP 0.000 FBP O3P O OH1 0.000 FBP HOP3 H HOH1 0.000 FBP O2P O OH1 0.000 FBP HOP2 H HOH1 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type FBP O4P n/a P2 START FBP P2 O4P O6 . FBP O5P P2 HOP5 . FBP HOP5 O5P . . FBP O6P P2 HOP6 . FBP HOP6 O6P . . FBP O6 P2 C6 . FBP C6 O6 C5 . FBP H61 C6 . . FBP H62 C6 . . FBP C5 C6 C4 . FBP H5 C5 . . FBP O5 C5 . . FBP C4 C5 C3 . FBP H4 C4 . . FBP O4 C4 HO4 . FBP HO4 O4 . . FBP C3 C4 C2 . FBP H3 C3 . . FBP O3 C3 HO3 . FBP HO3 O3 . . FBP C2 C3 C1 . FBP O2 C2 HO2 . FBP HO2 O2 . . FBP C1 C2 O1 . FBP H11 C1 . . FBP H12 C1 . . FBP O1 C1 P1 . FBP P1 O1 O2P . FBP O1P P1 . . FBP O3P P1 HOP3 . FBP HOP3 O3P . . FBP O2P P1 HOP2 . FBP HOP2 O2P . END FBP C2 O5 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd FBP P2 O4P coval 1.480 0.020 FBP O5P P2 coval 1.540 0.020 FBP HOP5 O5P coval 0.980 0.020 FBP O6P P2 coval 1.540 0.020 FBP HOP6 O6P coval 0.980 0.020 FBP O6 P2 coval 1.610 0.020 FBP C6 O6 coval 1.410 0.020 FBP H61 C6 coval 1.090 0.020 FBP H62 C6 coval 1.090 0.020 FBP C5 C6 coval 1.524 0.020 FBP H5 C5 coval 1.090 0.020 FBP O5 C5 coval 1.410 0.020 FBP C4 C5 coval 1.524 0.020 FBP H4 C4 coval 1.090 0.020 FBP O4 C4 coval 1.410 0.020 FBP HO4 O4 coval 0.980 0.020 FBP C3 C4 coval 1.524 0.020 FBP H3 C3 coval 1.090 0.020 FBP O3 C3 coval 1.410 0.020 FBP HO3 O3 coval 0.980 0.020 FBP C2 C3 coval 1.524 0.020 FBP C2 O5 coval 1.410 0.020 FBP O2 C2 coval 1.450 0.020 FBP HO2 O2 coval 0.980 0.020 FBP C1 C2 coval 1.524 0.020 FBP H11 C1 coval 1.090 0.020 FBP H12 C1 coval 1.090 0.020 FBP O1 C1 coval 1.410 0.020 FBP P1 O1 coval 1.610 0.020 FBP O1P P1 coval 1.480 0.020 FBP O3P P1 coval 1.540 0.020 FBP HOP3 O3P coval 0.980 0.020 FBP O2P P1 coval 1.540 0.020 FBP HOP2 O2P coval 0.980 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd FBP O4P P2 O5P 109.500 3.000 FBP O4P P2 O6P 109.500 3.000 FBP O4P P2 O6 108.200 3.000 FBP O5P P2 O6P 109.500 3.000 FBP O5P P2 O6 109.500 3.000 FBP O6P P2 O6 109.500 3.000 FBP P2 O5P HOP5 120.000 3.000 FBP P2 O6P HOP6 120.000 3.000 FBP P2 O6 C6 120.500 3.000 FBP O6 C6 H61 109.470 3.000 FBP O6 C6 H62 109.470 3.000 FBP O6 C6 C5 109.470 3.000 FBP H61 C6 H62 107.900 3.000 FBP H61 C6 C5 109.470 3.000 FBP H62 C6 C5 109.470 3.000 FBP C6 C5 H5 108.340 3.000 FBP C6 C5 O5 109.470 3.000 FBP C6 C5 C4 111.000 3.000 FBP H5 C5 O5 109.470 3.000 FBP H5 C5 C4 108.340 3.000 FBP O5 C5 C4 109.470 3.000 FBP C5 O5 C2 111.800 3.000 FBP C5 C4 H4 108.340 3.000 FBP C5 C4 O4 109.470 3.000 FBP C5 C4 C3 111.000 3.000 FBP H4 C4 O4 109.470 3.000 FBP H4 C4 C3 108.340 3.000 FBP O4 C4 C3 109.470 3.000 FBP C4 O4 HO4 109.470 3.000 FBP C4 C3 H3 108.340 3.000 FBP C4 C3 O3 109.470 3.000 FBP C4 C3 C2 111.000 3.000 FBP H3 C3 O3 109.470 3.000 FBP H3 C3 C2 108.340 3.000 FBP O3 C3 C2 109.470 3.000 FBP C3 O3 HO3 109.470 3.000 FBP C3 C2 O2 109.470 3.000 FBP C3 C2 C1 111.000 3.000 FBP C3 C2 O5 109.470 3.000 FBP O2 C2 C1 109.470 3.000 FBP O2 C2 O5 109.470 3.000 FBP C1 C2 O5 109.470 3.000 FBP C2 O2 HO2 109.470 3.000 FBP C2 C1 H11 109.470 3.000 FBP C2 C1 H12 109.470 3.000 FBP C2 C1 O1 109.500 3.000 FBP H11 C1 H12 107.900 3.000 FBP H11 C1 O1 109.470 3.000 FBP H12 C1 O1 109.470 3.000 FBP C1 O1 P1 120.500 3.000 FBP O1 P1 O1P 108.200 3.000 FBP O1 P1 O3P 109.500 3.000 FBP O1 P1 O2P 109.500 3.000 FBP O1P P1 O3P 109.500 3.000 FBP O1P P1 O2P 109.500 3.000 FBP O3P P1 O2P 109.500 3.000 FBP P1 O3P HOP3 120.000 3.000 FBP P1 O2P HOP2 120.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period FBP var_1 O4P P2 O5P HOP5 0.000 20.000 1 FBP var_2 O4P P2 O6P HOP6 0.000 20.000 1 FBP var_3 O4P P2 O6 C6 29.298 20.000 1 FBP var_4 P2 O6 C6 C5 -144.295 20.000 1 FBP var_5 O6 C6 C5 C4 -148.938 20.000 3 FBP var_6 C6 C5 O5 C2 141.658 20.000 1 FBP var_7 C6 C5 C4 C3 -149.989 20.000 3 FBP var_8 C5 C4 O4 HO4 0.000 20.000 1 FBP var_9 C5 C4 C3 C2 27.156 20.000 3 FBP var_10 C4 C3 O3 HO3 0.000 20.000 1 FBP var_11 C4 C3 C2 C1 -134.755 20.000 1 FBP var_12 C4 C3 C2 O5 -14.832 20.000 1 FBP var_13 C3 C2 O2 HO2 0.000 20.000 1 FBP var_14 C3 C2 C1 O1 172.989 20.000 1 FBP var_15 C2 C1 O1 P1 173.388 20.000 1 FBP var_16 C1 O1 P1 O2P -163.082 20.000 1 FBP var_17 O1 P1 O3P HOP3 0.000 20.000 1 FBP var_18 O1 P1 O2P HOP2 0.000 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign FBP chir_01 C3 C2 O3 C4 negativ FBP chir_02 C4 C3 O4 C5 positiv FBP chir_03 C5 C4 O5 C6 positiv # data_comp_FMN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FMN O1P O OP 0.000 FMN P P P 0.000 FMN O2P O OH1 0.000 FMN HOP2 H HOH1 0.000 FMN O3P O OH1 0.000 FMN HOP3 H HOH1 0.000 FMN O5* O O2 0.000 FMN C5* C CH2 0.000 FMN H5*1 H HCH2 0.000 FMN H5*2 H HCH2 0.000 FMN C4* C CH1 0.000 FMN H4* H HCH1 0.000 FMN O4* O OH1 0.000 FMN HO4* H HOH1 0.000 FMN C3* C CH1 0.000 FMN H3* H HCH1 0.000 FMN O3* O OH1 0.000 FMN HO3* H HOH1 0.000 FMN C2* C CH1 0.000 FMN H2* H HCH1 0.000 FMN O2* O OH1 0.000 FMN HO2* H HOH1 0.000 FMN C1* C CH2 0.000 FMN H1*1 H HCH2 0.000 FMN H1*2 H HCH2 0.000 FMN N10 N NR6 0.000 FMN C9A C CR66 0.000 FMN C9 C CR16 0.000 FMN H9 H HCR6 0.000 FMN C8 C CR6 0.000 FMN C8M C CH3 0.000 FMN HM83 H HCH3 0.000 FMN HM82 H HCH3 0.000 FMN HM81 H HCH3 0.000 FMN C7 C CR6 0.000 FMN C7M C CH3 0.000 FMN HM73 H HCH3 0.000 FMN HM72 H HCH3 0.000 FMN HM71 H HCH3 0.000 FMN C5A C CR66 0.000 FMN C6 C CR16 0.000 FMN H6 H HCR6 0.000 FMN C10 C CR66 0.000 FMN C4A C CR66 0.000 FMN N5 N NR16 0.000 FMN C4 C CR6 0.000 FMN O4 O O 0.000 FMN N3 N NR16 0.000 FMN HN3 H HNR6 0.000 FMN C2 C CR6 0.000 FMN N1 N NR16 0.000 FMN O2 O O 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type FMN O1P n/a P START FMN P O1P O5* . FMN O2P P HOP2 . FMN HOP2 O2P . . FMN O3P P HOP3 . FMN HOP3 O3P . . FMN O5* P C5* . FMN C5* O5* C4* . FMN H5*1 C5* . . FMN H5*2 C5* . . FMN C4* C5* C3* . FMN H4* C4* . . FMN O4* C4* HO4* . FMN HO4* O4* . . FMN C3* C4* C2* . FMN H3* C3* . . FMN O3* C3* HO3* . FMN HO3* O3* . . FMN C2* C3* C1* . FMN H2* C2* . . FMN O2* C2* HO2* . FMN HO2* O2* . . FMN C1* C2* N10 . FMN H1*1 C1* . . FMN H1*2 C1* . . FMN N10 C1* C10 . FMN C9A N10 C5A . FMN C9 C9A C8 . FMN H9 C9 . . FMN C8 C9 C7 . FMN C8M C8 HM81 . FMN HM83 C8M . . FMN HM82 C8M . . FMN HM81 C8M . . FMN C7 C8 C7M . FMN C7M C7 HM71 . FMN HM73 C7M . . FMN HM72 C7M . . FMN HM71 C7M . . FMN C5A C9A C6 . FMN C6 C5A H6 . FMN H6 C6 . . FMN C10 N10 C4A . FMN C4A C10 C4 . FMN N5 C4A . . FMN C4 C4A N3 . FMN O4 C4 . . FMN N3 C4 C2 . FMN HN3 N3 . . FMN C2 N3 O2 . FMN N1 C2 . . FMN O2 C2 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd FMN P O1P coval 1.480 0.020 FMN O2P P coval 1.540 0.020 FMN HOP2 O2P coval 0.980 0.020 FMN O3P P coval 1.540 0.020 FMN HOP3 O3P coval 0.980 0.020 FMN O5* P coval 1.610 0.020 FMN C5* O5* coval 1.410 0.020 FMN H5*1 C5* coval 1.090 0.020 FMN H5*2 C5* coval 1.090 0.020 FMN C4* C5* coval 1.524 0.020 FMN H4* C4* coval 1.090 0.020 FMN O4* C4* coval 1.410 0.020 FMN HO4* O4* coval 0.980 0.020 FMN C3* C4* coval 1.524 0.020 FMN H3* C3* coval 1.090 0.020 FMN O3* C3* coval 1.410 0.020 FMN HO3* O3* coval 0.980 0.020 FMN C2* C3* coval 1.524 0.020 FMN H2* C2* coval 1.090 0.020 FMN O2* C2* coval 1.410 0.020 FMN HO2* O2* coval 0.980 0.020 FMN C1* C2* coval 1.524 0.020 FMN H1*1 C1* coval 1.090 0.020 FMN H1*2 C1* coval 1.090 0.020 FMN N10 C1* coval 1.500 0.020 FMN C9A N10 coval 1.380 0.020 FMN C9 C9A coval 1.390 0.020 FMN H9 C9 coval 1.090 0.020 FMN C8 C9 coval 1.390 0.020 FMN C8M C8 coval 1.500 0.020 FMN HM83 C8M coval 1.090 0.020 FMN HM82 C8M coval 1.090 0.020 FMN HM81 C8M coval 1.090 0.020 FMN C7 C8 coval 1.390 0.020 FMN C7M C7 coval 1.500 0.020 FMN HM73 C7M coval 1.090 0.020 FMN HM72 C7M coval 1.090 0.020 FMN HM71 C7M coval 1.090 0.020 FMN C5A C9A coval 1.390 0.020 FMN C6 C5A coval 1.390 0.020 FMN C6 C7 coval 1.390 0.020 FMN H6 C6 coval 1.090 0.020 FMN C10 N10 coval 1.380 0.020 FMN C4A C10 coval 1.390 0.020 FMN N5 C4A coval 1.380 0.020 FMN N5 C5A coval 1.380 0.020 FMN C4 C4A coval 1.390 0.020 FMN O4 C4 coval 1.230 0.020 FMN N3 C4 coval 1.380 0.020 FMN HN3 N3 coval 1.040 0.020 FMN C2 N3 coval 1.380 0.020 FMN N1 C2 coval 1.380 0.020 FMN N1 C10 coval 1.380 0.020 FMN O2 C2 coval 1.230 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd FMN O1P P O2P 109.500 3.000 FMN O1P P O3P 109.500 3.000 FMN O1P P O5* 108.200 3.000 FMN O2P P O3P 109.500 3.000 FMN O2P P O5* 109.500 3.000 FMN O3P P O5* 109.500 3.000 FMN P O2P HOP2 120.000 3.000 FMN P O3P HOP3 120.000 3.000 FMN P O5* C5* 120.500 3.000 FMN O5* C5* H5*1 109.470 3.000 FMN O5* C5* H5*2 109.470 3.000 FMN O5* C5* C4* 109.470 3.000 FMN H5*1 C5* H5*2 107.900 3.000 FMN H5*1 C5* C4* 109.470 3.000 FMN H5*2 C5* C4* 109.470 3.000 FMN C5* C4* H4* 108.340 3.000 FMN C5* C4* O4* 109.470 3.000 FMN C5* C4* C3* 111.000 3.000 FMN H4* C4* O4* 109.470 3.000 FMN H4* C4* C3* 108.340 3.000 FMN O4* C4* C3* 109.470 3.000 FMN C4* O4* HO4* 109.470 3.000 FMN C4* C3* H3* 108.340 3.000 FMN C4* C3* O3* 109.470 3.000 FMN C4* C3* C2* 111.000 3.000 FMN H3* C3* O3* 109.470 3.000 FMN H3* C3* C2* 108.340 3.000 FMN O3* C3* C2* 109.470 3.000 FMN C3* O3* HO3* 109.470 3.000 FMN C3* C2* H2* 108.340 3.000 FMN C3* C2* O2* 109.470 3.000 FMN C3* C2* C1* 111.000 3.000 FMN H2* C2* O2* 109.470 3.000 FMN H2* C2* C1* 108.340 3.000 FMN O2* C2* C1* 109.470 3.000 FMN C2* O2* HO2* 109.470 3.000 FMN C2* C1* H1*1 109.470 3.000 FMN C2* C1* H1*2 109.470 3.000 FMN C2* C1* N10 109.470 3.000 FMN H1*1 C1* H1*2 107.900 3.000 FMN H1*1 C1* N10 109.470 3.000 FMN H1*2 C1* N10 109.470 3.000 FMN C1* N10 C9A 120.000 3.000 FMN C1* N10 C10 120.000 3.000 FMN C9A N10 C10 120.000 3.000 FMN N10 C9A C9 120.000 3.000 FMN N10 C9A C5A 120.000 3.000 FMN C9 C9A C5A 120.000 3.000 FMN C9A C9 H9 120.000 3.000 FMN C9A C9 C8 120.000 3.000 FMN H9 C9 C8 120.000 3.000 FMN C9 C8 C8M 120.000 3.000 FMN C9 C8 C7 120.000 3.000 FMN C8M C8 C7 120.000 3.000 FMN C8 C8M HM83 109.470 3.000 FMN C8 C8M HM82 109.470 3.000 FMN C8 C8M HM81 109.470 3.000 FMN HM83 C8M HM82 109.470 3.000 FMN HM83 C8M HM81 109.470 3.000 FMN HM82 C8M HM81 109.470 3.000 FMN C8 C7 C7M 120.000 3.000 FMN C8 C7 C6 120.000 3.000 FMN C7M C7 C6 120.000 3.000 FMN C7 C7M HM73 109.470 3.000 FMN C7 C7M HM72 109.470 3.000 FMN C7 C7M HM71 109.470 3.000 FMN HM73 C7M HM72 109.470 3.000 FMN HM73 C7M HM71 109.470 3.000 FMN HM72 C7M HM71 109.470 3.000 FMN C9A C5A C6 120.000 3.000 FMN C9A C5A N5 120.000 3.000 FMN C6 C5A N5 120.000 3.000 FMN C5A C6 H6 120.000 3.000 FMN C5A C6 C7 120.000 3.000 FMN H6 C6 C7 120.000 3.000 FMN N10 C10 C4A 120.000 3.000 FMN N10 C10 N1 120.000 3.000 FMN C4A C10 N1 120.000 3.000 FMN C10 C4A N5 120.000 3.000 FMN C10 C4A C4 120.000 3.000 FMN N5 C4A C4 120.000 3.000 FMN C4A N5 C5A 120.000 3.000 FMN C4A C4 O4 120.000 3.000 FMN C4A C4 N3 120.000 3.000 FMN O4 C4 N3 120.000 3.000 FMN C4 N3 HN3 120.000 3.000 FMN C4 N3 C2 120.000 3.000 FMN HN3 N3 C2 120.000 3.000 FMN N3 C2 N1 120.000 3.000 FMN N3 C2 O2 120.000 3.000 FMN N1 C2 O2 120.000 3.000 FMN C2 N1 C10 120.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period FMN var_1 O1P P O2P HOP2 0.000 20.000 1 FMN var_2 O1P P O3P HOP3 0.000 20.000 1 FMN var_3 O1P P O5* C5* 75.257 20.000 1 FMN var_4 P O5* C5* C4* -172.301 20.000 1 FMN var_5 O5* C5* C4* C3* -175.025 20.000 3 FMN var_6 C5* C4* O4* HO4* 0.000 20.000 1 FMN var_7 C5* C4* C3* C2* 61.175 20.000 3 FMN var_8 C4* C3* O3* HO3* 0.000 20.000 1 FMN var_9 C4* C3* C2* C1* 171.700 20.000 3 FMN var_10 C3* C2* O2* HO2* 0.000 20.000 1 FMN var_11 C3* C2* C1* N10 -173.177 20.000 3 FMN var_12 C2* C1* N10 C10 102.408 20.000 1 FMN CONST_1 C1* N10 C9A C5A 180.000 0.000 0 FMN CONST_2 N10 C9A C9 C8 180.000 0.000 0 FMN CONST_3 C9A C9 C8 C7 0.000 0.000 0 FMN var_13 C9 C8 C8M HM81 0.000 20.000 1 FMN CONST_4 C9 C8 C7 C7M 180.000 0.000 0 FMN CONST_5 C9 C8 C7 C6 0.000 0.000 0 FMN var_14 C8 C7 C7M HM71 0.000 20.000 1 FMN CONST_6 N10 C9A C5A C6 174.110 0.000 0 FMN CONST_7 N10 C9A C5A N5 -4.227 0.000 0 FMN CONST_8 C9A C5A C6 C7 0.000 0.000 0 FMN CONST_9 C1* N10 C10 C4A 180.000 0.000 0 FMN CONST_10 C1* N10 C10 N1 0.000 0.000 0 FMN CONST_11 N10 C10 C4A C4 -176.414 0.000 0 FMN CONST_12 C10 C4A N5 C5A 0.000 0.000 0 FMN CONST_13 C10 C4A C4 N3 0.000 0.000 0 FMN CONST_14 C4A C4 N3 C2 0.000 0.000 0 FMN CONST_15 C4 N3 C2 O2 180.000 0.000 0 FMN CONST_16 N3 C2 N1 C10 0.000 0.000 0 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign FMN chir_01 C2* C1* O2* C3* positiv FMN chir_02 C3* C2* O3* C4* positiv FMN chir_03 C4* C3* O4* C5* positiv loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd FMN plan-1 C2 0.020 FMN plan-1 N1 0.020 FMN plan-1 O2 0.020 FMN plan-1 N3 0.020 FMN plan-1 C4 0.020 FMN plan-1 C4A 0.020 FMN plan-1 N5 0.020 FMN plan-1 C5A 0.020 FMN plan-1 C6 0.020 FMN plan-1 C7 0.020 FMN plan-1 C8 0.020 FMN plan-1 C9 0.020 FMN plan-1 C9A 0.020 FMN plan-1 N10 0.020 FMN plan-1 C10 0.020 # data_comp_FMT # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FMT O1 O O 0.000 FMT C C C1 0.000 FMT H H HC1 0.000 FMT O2 O OH1 0.000 FMT HO2 H HOH1 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type FMT O1 n/a C START FMT C O1 O2 . FMT H C . . FMT O2 C HO2 . FMT HO2 O2 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd FMT C O1 coval 1.230 0.020 FMT H C coval 1.090 0.020 FMT O2 C coval 1.230 0.020 FMT HO2 O2 coval 0.980 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd FMT O1 C H 123.000 3.000 FMT O1 C O2 124.000 3.000 FMT H C O2 120.000 3.000 FMT C O2 HO2 120.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period FMT var_1 O1 C O2 HO2 0.000 20.000 1 # data_comp_FOL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FOL O1 O O 0.000 FOL CT C C 0.000 FOL O2 O OH1 0.000 FOL HO2 H HOH1 0.000 FOL CA C CH1 0.000 FOL HA H HCH1 0.000 FOL CB C CH2 0.000 FOL HB1 H HCH2 0.000 FOL HB2 H HCH2 0.000 FOL CG C CH2 0.000 FOL HG1 H HCH2 0.000 FOL HG2 H HCH2 0.000 FOL CD C C 0.000 FOL OE2 O OH1 0.000 FOL HOE2 H HOH1 0.000 FOL OE1 O O 0.000 FOL N N NH1 0.000 FOL HN H HNH1 0.000 FOL C C C 0.000 FOL O O O 0.000 FOL C11 C CR6 0.000 FOL C12 C CR16 0.000 FOL H12 H HCR6 0.000 FOL C13 C CR16 0.000 FOL H13 H HCR6 0.000 FOL C14 C CR6 0.000 FOL C15 C CR16 0.000 FOL H15 H HCR6 0.000 FOL C16 C CR16 0.000 FOL H16 H HCR6 0.000 FOL N10 N NH1 0.000 FOL HN0 H HNH1 0.000 FOL C9 C CH2 0.000 FOL H91 H HCH2 0.000 FOL H92 H HCH2 0.000 FOL C6 C CR6 0.000 FOL C7 C CR16 0.000 FOL H7 H HCR6 0.000 FOL N8 N NR16 0.000 FOL C8A C CR66 0.000 FOL C4A C CR66 0.000 FOL N5 N NR16 0.000 FOL C4 C CR6 0.000 FOL O4 O O 0.000 FOL N3 N NR16 0.000 FOL C2 C CR6 0.000 FOL NA2 N NH2 0.000 FOL HN22 H HNH2 0.000 FOL HN21 H HNH2 0.000 FOL N1 N NR16 0.000 FOL HN1 H HNR6 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type FOL O1 n/a CT START FOL CT O1 CA . FOL O2 CT HO2 . FOL HO2 O2 . . FOL CA CT N . FOL HA CA . . FOL CB CA CG . FOL HB1 CB . . FOL HB2 CB . . FOL CG CB CD . FOL HG1 CG . . FOL HG2 CG . . FOL CD CG OE1 . FOL OE2 CD HOE2 . FOL HOE2 OE2 . . FOL OE1 CD . . FOL N CA C . FOL HN N . . FOL C N C11 . FOL O C . . FOL C11 C C12 . FOL C12 C11 C13 . FOL H12 C12 . . FOL C13 C12 C14 . FOL H13 C13 . . FOL C14 C13 N10 . FOL C15 C14 C16 . FOL H15 C15 . . FOL C16 C15 H16 . FOL H16 C16 . . FOL N10 C14 C9 . FOL HN0 N10 . . FOL C9 N10 C6 . FOL H91 C9 . . FOL H92 C9 . . FOL C6 C9 C7 . FOL C7 C6 N8 . FOL H7 C7 . . FOL N8 C7 C8A . FOL C8A N8 C4A . FOL C4A C8A C4 . FOL N5 C4A . . FOL C4 C4A N3 . FOL O4 C4 . . FOL N3 C4 C2 . FOL C2 N3 N1 . FOL NA2 C2 HN21 . FOL HN22 NA2 . . FOL HN21 NA2 . . FOL N1 C2 HN1 . FOL HN1 N1 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd FOL CT O1 coval 1.410 0.020 FOL O2 CT coval 1.310 0.020 FOL HO2 O2 coval 0.980 0.020 FOL CA CT coval 1.500 0.020 FOL HA CA coval 1.090 0.020 FOL CB CA coval 1.524 0.020 FOL HB1 CB coval 1.090 0.020 FOL HB2 CB coval 1.090 0.020 FOL CG CB coval 1.524 0.020 FOL HG1 CG coval 1.090 0.020 FOL HG2 CG coval 1.090 0.020 FOL CD CG coval 1.510 0.020 FOL OE2 CD coval 1.310 0.020 FOL HOE2 OE2 coval 0.980 0.020 FOL OE1 CD coval 1.410 0.020 FOL N CA coval 1.450 0.020 FOL HN N coval 1.010 0.020 FOL C N coval 1.330 0.020 FOL O C coval 1.410 0.020 FOL C11 C coval 1.500 0.020 FOL C11 C16 coval 1.390 0.020 FOL C12 C11 coval 1.390 0.020 FOL H12 C12 coval 1.090 0.020 FOL C13 C12 coval 1.390 0.020 FOL H13 C13 coval 1.090 0.020 FOL C14 C13 coval 1.390 0.020 FOL C15 C14 coval 1.390 0.020 FOL H15 C15 coval 1.090 0.020 FOL C16 C15 coval 1.390 0.020 FOL H16 C16 coval 1.090 0.020 FOL N10 C14 coval 1.330 0.020 FOL HN0 N10 coval 1.010 0.020 FOL C9 N10 coval 1.450 0.020 FOL H91 C9 coval 1.090 0.020 FOL H92 C9 coval 1.090 0.020 FOL C6 C9 coval 1.511 0.020 FOL C7 C6 coval 1.390 0.020 FOL H7 C7 coval 1.090 0.020 FOL N8 C7 coval 1.380 0.020 FOL C8A N8 coval 1.380 0.020 FOL C4A C8A coval 1.390 0.020 FOL N5 C4A coval 1.380 0.020 FOL N5 C6 coval 1.380 0.020 FOL C4 C4A coval 1.390 0.020 FOL O4 C4 coval 1.230 0.020 FOL N3 C4 coval 1.380 0.020 FOL C2 N3 coval 1.380 0.020 FOL NA2 C2 coval 1.330 0.020 FOL HN22 NA2 coval 1.015 0.020 FOL HN21 NA2 coval 1.015 0.020 FOL N1 C2 coval 1.380 0.020 FOL N1 C8A coval 1.380 0.020 FOL HN1 N1 coval 1.040 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd FOL O1 CT O2 119.000 3.000 FOL O1 CT CA 120.500 3.000 FOL O2 CT CA 120.000 3.000 FOL CT O2 HO2 109.470 3.000 FOL CT CA HA 108.810 3.000 FOL CT CA CB 109.470 3.000 FOL CT CA N 111.600 3.000 FOL HA CA CB 108.340 3.000 FOL HA CA N 108.550 3.000 FOL CB CA N 110.000 3.000 FOL CA CB HB1 109.470 3.000 FOL CA CB HB2 109.470 3.000 FOL CA CB CG 111.000 3.000 FOL HB1 CB HB2 107.900 3.000 FOL HB1 CB CG 109.470 3.000 FOL HB2 CB CG 109.470 3.000 FOL CB CG HG1 109.470 3.000 FOL CB CG HG2 109.470 3.000 FOL CB CG CD 109.470 3.000 FOL HG1 CG HG2 107.900 3.000 FOL HG1 CG CD 109.470 3.000 FOL HG2 CG CD 109.470 3.000 FOL CG CD OE2 120.500 3.000 FOL CG CD OE1 120.500 3.000 FOL OE2 CD OE1 119.000 3.000 FOL CD OE2 HOE2 109.470 3.000 FOL CA N HN 118.500 3.000 FOL CA N C 121.500 3.000 FOL HN N C 120.000 3.000 FOL N C O 123.000 3.000 FOL N C C11 120.000 3.000 FOL O C C11 120.500 3.000 FOL C C11 C12 120.000 3.000 FOL C C11 C16 120.000 3.000 FOL C12 C11 C16 120.000 3.000 FOL C11 C12 H12 120.000 3.000 FOL C11 C12 C13 120.000 3.000 FOL H12 C12 C13 120.000 3.000 FOL C12 C13 H13 120.000 3.000 FOL C12 C13 C14 120.000 3.000 FOL H13 C13 C14 120.000 3.000 FOL C13 C14 C15 120.000 3.000 FOL C13 C14 N10 120.000 3.000 FOL C15 C14 N10 120.000 3.000 FOL C14 C15 H15 120.000 3.000 FOL C14 C15 C16 120.000 3.000 FOL H15 C15 C16 120.000 3.000 FOL C15 C16 H16 120.000 3.000 FOL C15 C16 C11 120.000 3.000 FOL H16 C16 C11 120.000 3.000 FOL C14 N10 HN0 120.000 3.000 FOL C14 N10 C9 120.000 3.000 FOL HN0 N10 C9 118.500 3.000 FOL N10 C9 H91 109.470 3.000 FOL N10 C9 H92 109.470 3.000 FOL N10 C9 C6 109.500 3.000 FOL H91 C9 H92 107.900 3.000 FOL H91 C9 C6 109.470 3.000 FOL H92 C9 C6 109.470 3.000 FOL C9 C6 C7 120.000 3.000 FOL C9 C6 N5 120.000 3.000 FOL C7 C6 N5 120.000 3.000 FOL C6 C7 H7 120.000 3.000 FOL C6 C7 N8 120.000 3.000 FOL H7 C7 N8 120.000 3.000 FOL C7 N8 C8A 120.000 3.000 FOL N8 C8A C4A 120.000 3.000 FOL N8 C8A N1 120.000 3.000 FOL C4A C8A N1 120.000 3.000 FOL C8A C4A N5 120.000 3.000 FOL C8A C4A C4 120.000 3.000 FOL N5 C4A C4 120.000 3.000 FOL C4A N5 C6 120.000 3.000 FOL C4A C4 O4 120.000 3.000 FOL C4A C4 N3 120.000 3.000 FOL O4 C4 N3 120.000 3.000 FOL C4 N3 C2 120.000 3.000 FOL N3 C2 NA2 120.000 3.000 FOL N3 C2 N1 120.000 3.000 FOL NA2 C2 N1 120.000 3.000 FOL C2 NA2 HN22 120.000 3.000 FOL C2 NA2 HN21 120.000 3.000 FOL HN22 NA2 HN21 120.000 3.000 FOL C2 N1 HN1 120.000 3.000 FOL C2 N1 C8A 120.000 3.000 FOL HN1 N1 C8A 120.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period FOL var_1 O1 CT O2 HO2 0.000 20.000 1 FOL var_2 O1 CT CA N -32.202 20.000 3 FOL var_3 CT CA CB CG 134.243 20.000 3 FOL var_4 CA CB CG CD 23.841 20.000 3 FOL var_5 CB CG CD OE1 -126.198 20.000 3 FOL var_6 CG CD OE2 HOE2 0.000 20.000 1 FOL var_7 CT CA N C -164.727 20.000 3 FOL CONST_1 CA N C C11 180.000 0.000 0 FOL var_8 N C C11 C12 177.987 20.000 1 FOL var_9 N C C11 C16 -4.242 20.000 1 FOL CONST_2 C C11 C12 C13 180.000 0.000 0 FOL CONST_3 C11 C12 C13 C14 0.000 0.000 0 FOL CONST_4 C12 C13 C14 N10 180.000 0.000 0 FOL CONST_5 C13 C14 C15 C16 0.000 0.000 0 FOL CONST_6 C14 C15 C16 C11 0.000 0.000 0 FOL var_10 C13 C14 N10 C9 179.403 20.000 1 FOL var_11 C14 N10 C9 C6 61.051 20.000 3 FOL var_12 N10 C9 C6 C7 -151.789 20.000 2 FOL var_13 N10 C9 C6 N5 26.886 20.000 2 FOL CONST_7 C9 C6 C7 N8 180.000 0.000 0 FOL CONST_8 C6 C7 N8 C8A 0.000 0.000 0 FOL CONST_9 C7 N8 C8A C4A 0.000 0.000 0 FOL CONST_10 C7 N8 C8A N1 180.000 0.000 0 FOL CONST_11 N8 C8A C4A C4 -179.498 0.000 0 FOL CONST_12 C8A C4A N5 C6 0.000 0.000 0 FOL CONST_13 C8A C4A C4 N3 0.000 0.000 0 FOL CONST_14 C4A C4 N3 C2 0.000 0.000 0 FOL CONST_15 C4 N3 C2 N1 0.000 0.000 0 FOL var_14 N3 C2 NA2 HN21 0.000 20.000 1 FOL CONST_16 N3 C2 N1 C8A 0.000 0.000 0 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign FOL chir_01 CA N CB CT negativ loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd FOL plan-1 C2 0.020 FOL plan-1 N1 0.020 FOL plan-1 NA2 0.020 FOL plan-1 N3 0.020 FOL plan-1 C4 0.020 FOL plan-1 C4A 0.020 FOL plan-1 N5 0.020 FOL plan-1 C6 0.020 FOL plan-1 C7 0.020 FOL plan-1 N8 0.020 FOL plan-1 C8A 0.020 FOL plan-2 C11 0.020 FOL plan-2 C12 0.020 FOL plan-2 C16 0.020 FOL plan-2 C 0.020 FOL plan-2 C13 0.020 FOL plan-2 C14 0.020 FOL plan-2 C15 0.020 FOL plan-3 C 0.020 FOL plan-3 C11 0.020 FOL plan-3 O 0.020 FOL plan-3 N 0.020 FOL plan-4 CD 0.020 FOL plan-4 CG 0.020 FOL plan-4 OE1 0.020 FOL plan-4 OE2 0.020 FOL plan-5 CT 0.020 FOL plan-5 CA 0.020 FOL plan-5 O1 0.020 FOL plan-5 O2 0.020 # data_comp_F6P # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge F6P O1P O OP 0.000 F6P P P P 0.000 F6P O2P O OH1 0.000 F6P HOP2 H HOH1 0.000 F6P O3P O OH1 0.000 F6P HOP3 H HOH1 0.000 F6P O6 O O2 0.000 F6P C6 C CH2 0.000 F6P H61 H HCH2 0.000 F6P H62 H HCH2 0.000 F6P C5 C CH1 0.000 F6P H5 H HCH1 0.000 F6P O5 O O2 0.000 F6P C4 C CH1 0.000 F6P H4 H HCH1 0.000 F6P O4 O OH1 0.000 F6P HO4 H HOH1 0.000 F6P C3 C CH1 0.000 F6P H3 H HCH1 0.000 F6P O3 O OH1 0.000 F6P HO3 H HOH1 0.000 F6P C2 C CT 0.000 F6P O2 O OH1 0.000 F6P HO2 H HOH1 0.000 F6P C1 C CH2 0.000 F6P H11 H HCH2 0.000 F6P H12 H HCH2 0.000 F6P O1 O OH1 0.000 F6P HO1 H HOH1 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type F6P O1P n/a P START F6P P O1P O6 . F6P O2P P HOP2 . F6P HOP2 O2P . . F6P O3P P HOP3 . F6P HOP3 O3P . . F6P O6 P C6 . F6P C6 O6 C5 . F6P H61 C6 . . F6P H62 C6 . . F6P C5 C6 C4 . F6P H5 C5 . . F6P O5 C5 . . F6P C4 C5 C3 . F6P H4 C4 . . F6P O4 C4 HO4 . F6P HO4 O4 . . F6P C3 C4 C2 . F6P H3 C3 . . F6P O3 C3 HO3 . F6P HO3 O3 . . F6P C2 C3 C1 . F6P O2 C2 HO2 . F6P HO2 O2 . . F6P C1 C2 O1 . F6P H11 C1 . . F6P H12 C1 . . F6P O1 C1 HO1 . F6P HO1 O1 . END F6P C2 O5 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd F6P P O1P coval 1.480 0.020 F6P O2P P coval 1.540 0.020 F6P HOP2 O2P coval 0.980 0.020 F6P O3P P coval 1.540 0.020 F6P HOP3 O3P coval 0.980 0.020 F6P O6 P coval 1.610 0.020 F6P C6 O6 coval 1.410 0.020 F6P H61 C6 coval 1.090 0.020 F6P H62 C6 coval 1.090 0.020 F6P C5 C6 coval 1.524 0.020 F6P H5 C5 coval 1.090 0.020 F6P O5 C5 coval 1.410 0.020 F6P C4 C5 coval 1.524 0.020 F6P H4 C4 coval 1.090 0.020 F6P O4 C4 coval 1.410 0.020 F6P HO4 O4 coval 0.980 0.020 F6P C3 C4 coval 1.524 0.020 F6P H3 C3 coval 1.090 0.020 F6P O3 C3 coval 1.410 0.020 F6P HO3 O3 coval 0.980 0.020 F6P C2 C3 coval 1.524 0.020 F6P C2 O5 coval 1.410 0.020 F6P O2 C2 coval 1.450 0.020 F6P HO2 O2 coval 0.980 0.020 F6P C1 C2 coval 1.524 0.020 F6P H11 C1 coval 1.090 0.020 F6P H12 C1 coval 1.090 0.020 F6P O1 C1 coval 1.410 0.020 F6P HO1 O1 coval 0.980 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd F6P O1P P O2P 109.500 3.000 F6P O1P P O3P 109.500 3.000 F6P O1P P O6 108.200 3.000 F6P O2P P O3P 109.500 3.000 F6P O2P P O6 109.500 3.000 F6P O3P P O6 109.500 3.000 F6P P O2P HOP2 120.000 3.000 F6P P O3P HOP3 120.000 3.000 F6P P O6 C6 120.500 3.000 F6P O6 C6 H61 109.470 3.000 F6P O6 C6 H62 109.470 3.000 F6P O6 C6 C5 109.470 3.000 F6P H61 C6 H62 107.900 3.000 F6P H61 C6 C5 109.470 3.000 F6P H62 C6 C5 109.470 3.000 F6P C6 C5 H5 108.340 3.000 F6P C6 C5 O5 109.470 3.000 F6P C6 C5 C4 111.000 3.000 F6P H5 C5 O5 109.470 3.000 F6P H5 C5 C4 108.340 3.000 F6P O5 C5 C4 109.470 3.000 F6P C5 O5 C2 111.800 3.000 F6P C5 C4 H4 108.340 3.000 F6P C5 C4 O4 109.470 3.000 F6P C5 C4 C3 111.000 3.000 F6P H4 C4 O4 109.470 3.000 F6P H4 C4 C3 108.340 3.000 F6P O4 C4 C3 109.470 3.000 F6P C4 O4 HO4 109.470 3.000 F6P C4 C3 H3 108.340 3.000 F6P C4 C3 O3 109.470 3.000 F6P C4 C3 C2 111.000 3.000 F6P H3 C3 O3 109.470 3.000 F6P H3 C3 C2 108.340 3.000 F6P O3 C3 C2 109.470 3.000 F6P C3 O3 HO3 109.470 3.000 F6P C3 C2 O2 109.470 3.000 F6P C3 C2 C1 111.000 3.000 F6P C3 C2 O5 109.470 3.000 F6P O2 C2 C1 109.470 3.000 F6P O2 C2 O5 109.470 3.000 F6P C1 C2 O5 109.470 3.000 F6P C2 O2 HO2 109.470 3.000 F6P C2 C1 H11 109.470 3.000 F6P C2 C1 H12 109.470 3.000 F6P C2 C1 O1 109.470 3.000 F6P H11 C1 H12 107.900 3.000 F6P H11 C1 O1 109.470 3.000 F6P H12 C1 O1 109.470 3.000 F6P C1 O1 HO1 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period F6P var_1 O1P P O2P HOP2 0.000 20.000 1 F6P var_2 O1P P O3P HOP3 0.000 20.000 1 F6P var_3 O1P P O6 C6 -139.865 20.000 1 F6P var_4 P O6 C6 C5 -28.914 20.000 1 F6P var_5 O6 C6 C5 C4 -109.095 20.000 3 F6P var_6 C6 C5 O5 C2 179.482 20.000 1 F6P var_7 C6 C5 C4 C3 -169.004 20.000 3 F6P var_8 C5 C4 O4 HO4 0.000 20.000 1 F6P var_9 C5 C4 C3 C2 22.121 20.000 3 F6P var_10 C4 C3 O3 HO3 0.000 20.000 1 F6P var_11 C4 C3 C2 C1 -112.215 20.000 1 F6P var_12 C4 C3 C2 O5 7.409 20.000 1 F6P var_13 C3 C2 O2 HO2 0.000 20.000 1 F6P var_14 C3 C2 C1 O1 -105.591 20.000 1 F6P var_15 C2 C1 O1 HO1 0.000 20.000 1 loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id_centre _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign F6P chir_01 C3 C2 O3 C4 negativ F6P chir_02 C4 C3 O4 C5 positiv F6P chir_03 C5 C4 O5 C6 positiv # data_comp_G3P # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge G3P O2P O OP 0.000 G3P P P P 0.000 G3P O3P O OH1 0.000 G3P HOP3 H HOH1 0.000 G3P O4P O OH1 0.000 G3P HOP4 H HOH1 0.000 G3P O1P O O2 0.000 G3P C3 C CH2 0.000 G3P H31 H HCH2 0.000 G3P H32 H HCH2 0.000 G3P C2 C CH1 0.000 G3P H2 H HCH1 0.000 G3P O2 O OH1 0.000 G3P HO2 H HOH1 0.000 G3P C1 C CH2 0.000 G3P H11 H HCH2 0.000 G3P H12 H HCH2 0.000 G3P O1 O OH1 0.000 G3P HO1 H HOH1 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type G3P O2P n/a P START G3P P O2P O1P . G3P O3P P HOP3 . G3P HOP3 O3P . . G3P O4P P HOP4 . G3P HOP4 O4P . . G3P O1P P C3 . G3P C3 O1P C2 . G3P H31 C3 . . G3P H32 C3 . . G3P C2 C3 C1 . G3P H2 C2 . . G3P O2 C2 HO2 . G3P HO2 O2 . . G3P C1 C2 O1 . G3P H11 C1 . . G3P H12 C1 . . G3P O1 C1 HO1 . G3P HO1 O1 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd G3P P O2P coval 1.480 0.020 G3P O3P P coval 1.540 0.020 G3P HOP3 O3P coval 0.980 0.020 G3P O4P P coval 1.540 0.020 G3P HOP4 O4P coval 0.980 0.020 G3P O1P P coval 1.610 0.020 G3P C3 O1P coval 1.410 0.020 G3P H31 C3 coval 1.090 0.020 G3P H32 C3 coval 1.090 0.020 G3P C2 C3 coval 1.524 0.020 G3P H2 C2 coval 1.090 0.020 G3P O2 C2 coval 1.410 0.020 G3P HO2 O2 coval 0.980 0.020 G3P C1 C2 coval 1.524 0.020 G3P H11 C1 coval 1.090 0.020 G3P H12 C1 coval 1.090 0.020 G3P O1 C1 coval 1.410 0.020 G3P HO1 O1 coval 0.980 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd G3P O2P P O3P 109.500 3.000 G3P O2P P O4P 109.500 3.000 G3P O2P P O1P 108.200 3.000 G3P O3P P O4P 109.500 3.000 G3P O3P P O1P 109.500 3.000 G3P O4P P O1P 109.500 3.000 G3P P O3P HOP3 120.000 3.000 G3P P O4P HOP4 120.000 3.000 G3P P O1P C3 120.500 3.000 G3P O1P C3 H31 109.470 3.000 G3P O1P C3 H32 109.470 3.000 G3P O1P C3 C2 109.470 3.000 G3P H31 C3 H32 107.900 3.000 G3P H31 C3 C2 109.470 3.000 G3P H32 C3 C2 109.470 3.000 G3P C3 C2 H2 108.340 3.000 G3P C3 C2 O2 109.470 3.000 G3P C3 C2 C1 109.470 3.000 G3P H2 C2 O2 109.470 3.000 G3P H2 C2 C1 108.340 3.000 G3P O2 C2 C1 109.470 3.000 G3P C2 O2 HO2 109.470 3.000 G3P C2 C1 H11 109.470 3.000 G3P C2 C1 H12 109.470 3.000 G3P C2 C1 O1 109.470 3.000 G3P H11 C1 H12 107.900 3.000 G3P H11 C1 O1 109.470 3.000 G3P H12 C1 O1 109.470 3.000 G3P C1 O1 HO1 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period G3P var_1 O2P P O3P HOP3 0.000 20.000 1 G3P var_2 O2P P O4P HOP4 0.000 20.000 1 G3P var_3 O2P P O1P C3 81.193 20.000 1 G3P var_4 P O1P C3 C2 -172.487 20.000 1 G3P var_5 O1P C3 C2 C1 145.121 20.000 3 G3P var_6 C3 C2 O2 HO2 0.000 20.000 1 G3P var_7 C3 C2 C1 O1 110.740 20.000 3 G3P var_8 C2 C1 O1 HO1 0.000 20.000 1 # data_comp_CH3 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge CH3 C C CH3 0.000 CH3 H3 H HCH3 0.000 CH3 H2 H HCH3 0.000 CH3 H1 H HCH3 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type CH3 C . . H1 START CH3 H3 C . . . CH3 H2 C . . . CH3 H1 C . . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd CH3 H3 C coval 0.960 0.020 CH3 H2 C coval 0.960 0.020 CH3 H1 C coval 0.960 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd CH3 H3 C H2 109.470 3.000 CH3 H3 C H1 109.470 3.000 CH3 H2 C H1 109.470 3.000 # data_comp_ETH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ETH C2 C CH3 0.000 ETH H21 H HCH3 0.000 ETH H22 H HCH3 0.000 ETH H23 H HCH3 0.000 ETH C1 C CH2 0.000 ETH H12 H HC2 0.000 ETH H11 H HC2 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type ETH C2 n/a C1 START ETH H21 C2 . . ETH H22 C2 . . ETH H23 C2 . . ETH C1 C2 H11 . ETH H12 C1 . . ETH H11 C1 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd ETH H21 C2 coval 1.090 0.020 ETH H22 C2 coval 1.090 0.020 ETH H23 C2 coval 1.090 0.020 ETH C1 C2 coval 1.530 0.020 ETH H12 C1 coval 1.090 0.020 ETH H11 C1 coval 1.090 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd ETH H21 C2 H22 109.470 3.000 ETH H21 C2 H23 109.470 3.000 ETH H22 C2 H23 109.470 3.000 ETH H21 C2 C1 109.470 3.000 ETH H22 C2 C1 109.470 3.000 ETH H23 C2 C1 109.470 3.000 ETH C2 C1 H12 109.470 3.000 ETH C2 C1 H11 109.470 3.000 ETH H12 C1 H11 109.470 3.000 # data_comp_EDO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge EDO O2 O O 0.000 EDO C2 C C 0.000 EDO C1 C C 0.000 EDO O1 O O 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type EDO O2 n/a C2 START EDO C2 O2 C1 . EDO C1 C2 O1 . EDO O1 C1 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd EDO C2 O2 coval 1.410 0.020 EDO C1 C2 coval 1.510 0.020 EDO O1 C1 coval 1.410 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd EDO O2 C2 C1 109.500 3.000 EDO C2 C1 O1 109.500 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period EDO var_1 O2 C2 C1 O1 164.741 20.000 1 # data_comp_BEZ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge BEZ O1 O O 0.000 BEZ C C C 0.000 BEZ O2 O OH1 0.000 BEZ HO2 H HOH1 0.000 BEZ C1 C CR6 0.000 BEZ C2 C CR16 0.000 BEZ H2 H HCR6 0.000 BEZ C3 C CR16 0.000 BEZ H3 H HCR6 0.000 BEZ C4 C CR16 0.000 BEZ H4 H HCR6 0.000 BEZ C5 C CR16 0.000 BEZ H5 H HCR6 0.000 BEZ C6 C CR16 0.000 BEZ H6 H HCR6 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type BEZ O1 n/a C START BEZ C O1 C1 . BEZ O2 C HO2 . BEZ HO2 O2 . . BEZ C1 C C2 . BEZ C2 C1 C3 . BEZ H2 C2 . . BEZ C3 C2 C4 . BEZ H3 C3 . . BEZ C4 C3 C5 . BEZ H4 C4 . . BEZ C5 C4 C6 . BEZ H5 C5 . . BEZ C6 C5 H6 . BEZ H6 C6 . END BEZ C1 C6 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd BEZ C O1 coval 1.410 0.020 BEZ O2 C coval 1.310 0.020 BEZ HO2 O2 coval 0.980 0.020 BEZ C1 C1 coval 1.500 0.020 BEZ C1 C6 coval 1.390 0.020 BEZ C2 C1 coval 1.390 0.020 BEZ H2 C2 coval 1.090 0.020 BEZ C3 C2 coval 1.390 0.020 BEZ H3 C3 coval 1.090 0.020 BEZ C4 C3 coval 1.390 0.020 BEZ H4 C4 coval 1.090 0.020 BEZ C5 C4 coval 1.390 0.020 BEZ H5 C5 coval 1.090 0.020 BEZ C6 C5 coval 1.390 0.020 BEZ H6 C6 coval 1.090 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd BEZ O1 C O2 119.000 3.000 BEZ O1 C C1 120.500 3.000 BEZ O2 C C1 120.000 3.000 BEZ C O2 HO2 109.470 3.000 BEZ C C1 C2 120.000 3.000 BEZ C C1 C6 120.000 3.000 BEZ C2 C1 C6 120.000 3.000 BEZ C1 C2 H2 120.000 3.000 BEZ C1 C2 C3 120.000 3.000 BEZ H2 C2 C3 120.000 3.000 BEZ C2 C3 H3 120.000 3.000 BEZ C2 C3 C4 120.000 3.000 BEZ H3 C3 C4 120.000 3.000 BEZ C3 C4 H4 120.000 3.000 BEZ C3 C4 C5 120.000 3.000 BEZ H4 C4 C5 120.000 3.000 BEZ C4 C5 H5 120.000 3.000 BEZ C4 C5 C6 120.000 3.000 BEZ H5 C5 C6 120.000 3.000 BEZ C5 C6 H6 120.000 3.000 BEZ C5 C6 C1 120.000 3.000 BEZ H6 C6 C1 120.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period BEZ var_1 O1 C O2 HO2 0.000 20.000 1 BEZ var_2 O1 C C1 C2 -0.241 20.000 1 BEZ var_3 O1 C C1 C6 -179.502 20.000 1 BEZ CONST_1 C C1 C2 C3 180.000 0.000 0 BEZ CONST_2 C1 C2 C3 C4 0.000 0.000 0 BEZ CONST_3 C2 C3 C4 C5 0.000 0.000 0 BEZ CONST_4 C3 C4 C5 C6 0.000 0.000 0 BEZ CONST_5 C4 C5 C6 C1 0.000 0.000 0 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd BEZ plan-1 C1 0.020 BEZ plan-1 C2 0.020 BEZ plan-1 C6 0.020 BEZ plan-1 C 0.020 BEZ plan-1 C3 0.020 BEZ plan-1 C4 0.020 BEZ plan-1 C5 0.020 BEZ plan-2 C 0.020 BEZ plan-2 C1 0.020 BEZ plan-2 O1 0.020 BEZ plan-2 O2 0.020 # data_comp_ATA # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ATA N3 N NH2 0.000 ATA HN31 H HNH2 0.000 ATA HN32 H HNH2 0.000 ATA C3 C CR5 0.000 ATA N4 N NR5 0.000 ATA C5 C CR15 0.000 ATA H5 H HCR5 0.000 ATA N2 N NR15 0.000 ATA HN2 H HNR5 0.000 ATA N1 N NR15 0.000 ATA HN1 H HNR5 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type ATA N3 n/a C3 START ATA HN31 N3 . . ATA HN32 N3 . . ATA C3 N3 N4 . ATA N2 C3 HN2 . ATA HN2 N2 . . ATA N4 C3 C5 . ATA C5 N4 N1 . ATA H5 C5 . . ATA N1 C5 HN1 . ATA HN1 N1 . END ATA N2 N1 . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd ATA C3 N3 coval 1.450 0.020 ATA HN31 N3 coval 0.980 0.020 ATA HN32 N3 coval 0.980 0.020 ATA N4 C3 coval 1.350 0.020 ATA C5 N4 coval 1.350 0.020 ATA C5 N1 coval 1.350 0.020 ATA H5 C5 coval 0.980 0.020 ATA N2 C3 coval 1.350 0.020 ATA HN2 N2 coval 1.040 0.020 ATA N1 N2 coval 1.410 0.020 ATA HN1 N1 coval 0.980 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd ATA N3 C3 N4 126.000 3.000 ATA N3 C3 N2 126.000 3.000 ATA C3 N3 HN31 120.000 3.000 ATA C3 N3 HN32 120.000 3.000 ATA HN31 N3 HN32 120.000 3.000 ATA N4 C3 N2 108.000 3.000 ATA C3 N4 C5 108.000 3.000 ATA N4 C5 N1 108.000 3.000 ATA N4 C5 H5 126.000 3.000 ATA H5 C5 N1 126.000 3.000 ATA C5 N1 HN1 126.000 3.000 ATA C5 N1 N2 108.000 3.000 ATA N2 N1 HN1 108.000 3.000 ATA C3 N2 HN2 126.000 3.000 ATA N1 N2 HN2 126.000 3.000 ATA C3 N2 N1 108.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period ATA CONST_1 N3 C3 N4 C5 180.000 0.000 0 ATA CONST_2 C3 N4 C5 N1 0.000 0.000 0 ATA CONST_3 N4 C5 N1 N2 0.000 0.000 0 ATA CONST_4 C5 N1 N2 C3 0.000 0.000 0 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd ATA plan-1 C3 0.020 ATA plan-1 N4 0.020 ATA plan-1 C5 0.020 ATA plan-1 N1 0.020 ATA plan-1 N2 0.020 ATA plan-1 N3 0.020 ATA plan-1 H5 0.020 ATA plan-1 HN2 0.020 ATA plan-1 HN1 0.020 # data_comp_HMD # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HMD CHA C CR1H 0.030 HMD HHA H HCR1 0.010 HMD C1A C CR5 0.030 HMD C2A C CR5 -0.020 HMD CAA C CH2 -0.010 HMD HAA1 H HCH2 0.025 HMD HAA2 H HCH2 0.025 HMD CBA C CH2 -0.020 HMD HBA1 H HCH2 0.000 HMD HBA2 H HCH2 0.000 HMD CGA C C 0.300 HMD O1A O OC -0.210 HMD O2A O OC -0.210 HMD C3A C CR5 0.020 HMD CMA C CH3 -0.100 HMD HMA1 H HCH3 0.020 HMD HMA2 H HCH3 0.020 HMD HMA3 H HCH3 0.020 HMD C4A C CR5 0.020 HMD NA N NPA -0.180 HMD CHB C CR1H 0.030 HMD HHB H HCR1 0.010 HMD C1B C CR5 0.030 HMD C2B C CR5 0.020 HMD CMB C CH3 -0.100 HMD HMB1 H HCH3 0.020 HMD HMB2 H HCH3 0.020 HMD HMB3 H HCH3 0.020 HMD C3B C CR5 -0.050 HMD CAB C C1 0.020 HMD HAB H HC1 0.010 HMD CBB C C2 -0.050 HMD HBB1 H HC2 0.010 HMD HBB2 H HC2 0.010 HMD C4B C CR5 0.020 HMD NB N NPB -0.180 HMD CHC C CR1H 0.030 HMD HHC H HCR1 0.010 HMD C1C C CR5 0.030 HMD C2C C CR5 0.020 HMD CMC C CH3 -0.100 HMD HMC1 H HCH3 0.020 HMD HMC2 H HCH3 0.020 HMD HMC3 H HCH3 0.020 HMD C3C C CR5 -0.050 HMD CAC C C1 0.020 HMD HAC H HC1 0.010 HMD CBC C C2 -0.050 HMD HBC1 H HC2 0.010 HMD HBC2 H HC2 0.010 HMD C4C C CR5 0.020 HMD NC N NPA -0.180 HMD CHD C CR1H 0.030 HMD HHD H HCR1 0.010 HMD C1D C CR5 0.030 HMD C2D C CR5 0.020 HMD OND O OH1 0.000 HMD HOND H HOH1 0.000 HMD CMD C CH3 -0.100 HMD HMD1 H HCH3 0.020 HMD HMD2 H HCH3 0.020 HMD HMD3 H HCH3 0.020 HMD C3D C CR5 -0.020 HMD C4D C CR5 0.020 HMD CAD C CH2 -0.010 HMD HAD1 H HCH2 0.025 HMD HAD2 H HCH2 0.025 HMD CBD C CH2 -0.020 HMD HBD1 H HCH2 0.000 HMD HBD2 H HCH2 0.000 HMD CGD C C 0.300 HMD O1D O O 0.000 HMD O2D O OC -0.210 HMD ND N NPB -0.180 HMD FE FE FE 0.240 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type HMD CHA . . C1A START HMD HHA CHA . . . HMD C1A CHA . C2A . HMD C2A C1A . C3A . HMD CAA C2A . CBA . HMD HAA1 CAA . . . HMD HAA2 CAA . . . HMD CBA CAA . CGA . HMD HBA1 CBA . . . HMD HBA2 CBA . . . HMD CGA CBA . O2A . HMD O1A CGA . . . HMD O2A CGA . . . HMD C3A C2A . C4A . HMD CMA C3A . HMA3 . HMD HMA1 CMA . . . HMD HMA2 CMA . . . HMD HMA3 CMA . . . HMD C4A C3A . CHB . HMD NA C4A . . . HMD CHB C4A . C1B . HMD HHB CHB . . . HMD C1B CHB . C2B . HMD C2B C1B . C3B . HMD CMB C2B . HMB3 . HMD HMB1 CMB . . . HMD HMB2 CMB . . . HMD HMB3 CMB . . . HMD C3B C2B . C4B . HMD CAB C3B . CBB . HMD HAB CAB . . . HMD CBB CAB . HBB2 . HMD HBB1 CBB . . . HMD HBB2 CBB . . . HMD C4B C3B . CHC . HMD NB C4B . . . HMD CHC C4B . C1C . HMD HHC CHC . . . HMD C1C CHC . C2C . HMD C2C C1C . C3C . HMD CMC C2C . HMC3 . HMD HMC1 CMC . . . HMD HMC2 CMC . . . HMD HMC3 CMC . . . HMD C3C C2C . C4C . HMD CAC C3C . CBC . HMD HAC CAC . . . HMD CBC CAC . HBC2 . HMD HBC1 CBC . . . HMD HBC2 CBC . . . HMD C4C C3C . CHD . HMD NC C4C . . . HMD CHD C4C . C1D . HMD HHD CHD . . . HMD C1D CHD . C2D . HMD C2D C1D . C3D . HMD C2D C1D . C3D . HMD OND C2D . HOND . HMD HOND OND . . . HMD CMD C2D . HMD3 . HMD HMD1 CMD . . . HMD HMD2 CMD . . . HMD HMD3 CMD . . . HMD C3D C2D . C4D . HMD CAD C3D . CBD . HMD HAD1 CAD . . . HMD HAD2 CAD . . . HMD CBD CAD . CGD . HMD HBD1 CBD . . . HMD HBD2 CBD . . . HMD CGD CBD . O1D . HMD O2D CGD . . . HMD O1D CGD . . . HMD C4D C3D . ND . HMD ND C4D . FE . HMD FE ND . . END HMD C4D CHA . . ADD HMD C3D O1D . . ADD HMD C1A NA . . ADD HMD C1B NB . . ADD HMD C1C NC . . ADD HMD C1D ND . . ADD HMD FE NA . . ADD HMD FE NB . . ADD HMD FE NC . . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd HMD CHA C1A coval 1.378 0.020 HMD CHA HHA coval 0.980 0.020 HMD C1A C2A coval 1.449 0.020 HMD C1A NA coval 1.384 0.020 HMD C2A CAA coval 1.544 0.020 HMD C2A C3A coval 1.334 0.020 HMD CAA CBA coval 1.525 0.020 HMD CAA HAA1 coval 0.970 0.020 HMD CAA HAA2 coval 0.970 0.020 HMD CBA CGA coval 1.506 0.020 HMD CBA HBA1 coval 0.970 0.020 HMD CBA HBA2 coval 0.970 0.020 HMD CGA O1A coval 1.258 0.020 HMD CGA O2A coval 1.258 0.020 HMD C3A CMA coval 1.544 0.020 HMD C3A C4A coval 1.449 0.020 HMD CMA HMA1 coval 0.980 0.020 HMD CMA HMA2 coval 0.980 0.020 HMD CMA HMA3 coval 0.980 0.020 HMD C4A NA coval 1.384 0.020 HMD C4A CHB coval 1.378 0.020 HMD CHB C1B coval 1.378 0.020 HMD CHB HHB coval 0.980 0.020 HMD C1B C2B coval 1.449 0.020 HMD C1B NB coval 1.384 0.020 HMD C2B CMB coval 1.544 0.020 HMD C2B C3B coval 1.334 0.020 HMD CMB HMB1 coval 0.970 0.020 HMD CMB HMB2 coval 0.970 0.020 HMD CMB HMB3 coval 0.970 0.020 HMD C3B CAB coval 1.544 0.020 HMD C3B C4B coval 1.449 0.020 HMD CAB CBB coval 1.337 0.020 HMD CAB HAB coval 0.960 0.020 HMD CBB HBB1 coval 0.970 0.020 HMD CBB HBB2 coval 0.970 0.020 HMD C4B NB coval 1.384 0.020 HMD C4B CHC coval 1.378 0.020 HMD CHC C1C coval 1.378 0.020 HMD CHC HHC coval 0.980 0.020 HMD C1C C2C coval 1.449 0.020 HMD C1C NC coval 1.384 0.020 HMD C2C CMC coval 1.544 0.020 HMD C2C C3C coval 1.334 0.020 HMD CMC HMC1 coval 0.970 0.020 HMD CMC HMC2 coval 0.970 0.020 HMD CMC HMC3 coval 0.970 0.020 HMD C3C CAC coval 1.544 0.020 HMD C3C C4C coval 1.449 0.020 HMD CAC CBC coval 1.337 0.020 HMD CAC HAC coval 0.960 0.020 HMD CBC HBC1 coval 0.970 0.020 HMD CBC HBC2 coval 0.970 0.020 HMD C4C NC coval 1.384 0.020 HMD C4C CHD coval 1.378 0.020 HMD CHD HHD coval 0.980 0.020 HMD C3D C2D coval 1.544 0.020 HMD C2D OND coval 1.450 0.020 HMD OND HOND coval 0.980 0.020 HMD C2D CMD coval 1.544 0.020 HMD C2D C1D coval 1.449 0.020 HMD CMD HMD1 coval 0.980 0.020 HMD CMD HMD2 coval 0.980 0.020 HMD CMD HMD3 coval 0.980 0.020 HMD C1D ND coval 1.384 0.020 HMD C1D CHD coval 1.378 0.020 HMD CHA C4D coval 1.378 0.020 HMD C4D C3D coval 1.449 0.020 HMD C4D ND coval 1.384 0.020 HMD C3D CAD coval 1.544 0.020 HMD CAD CBD coval 1.525 0.020 HMD CAD HAD1 coval 0.970 0.020 HMD CAD HAD2 coval 0.970 0.020 HMD CBD CGD coval 1.506 0.020 HMD CBD HBD1 coval 0.970 0.020 HMD CBD HBD2 coval 0.970 0.020 HMD CGD O1D coval 1.350 0.020 HMD C3D O1D coval 1.350 0.020 HMD CGD O2D coval 1.240 0.020 HMD FE NA metal 2.080 0.070 HMD FE NB metal 2.080 0.070 HMD FE NC metal 2.080 0.070 HMD FE ND metal 2.080 0.070 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd HMD C4D CHA C1A 126.000 3.000 HMD HHA CHA C1A 117.000 3.000 HMD HHA CHA C4D 117.000 3.000 HMD CHA C1A C2A 126.000 3.000 HMD CHA C1A NA 126.000 3.000 HMD C2A C1A NA 108.000 3.000 HMD CHA C4D C3D 126.000 3.000 HMD CHA C4D ND 126.000 3.000 HMD C3D C4D ND 108.000 3.000 HMD C1A C2A CAA 126.000 3.000 HMD CAA C2A C3A 126.000 3.000 HMD C1A C2A C3A 108.000 3.000 HMD C4D C3D CAD 108.000 3.000 HMD C4D C3D O1D 108.000 3.000 HMD CAD C3D O1D 108.000 3.000 HMD CAD C3D C2D 120.000 3.000 HMD O1D C3D C2D 108.000 3.000 HMD C4D C3D C2D 108.000 3.000 HMD C2A CAA CBA 109.500 3.000 HMD C2A CAA HAA1 109.500 3.000 HMD C2A CAA HAA2 109.500 3.000 HMD CBA CAA HAA1 109.500 3.000 HMD CBA CAA HAA2 109.500 3.000 HMD HAA1 CAA HAA2 109.500 3.000 HMD C3D CAD CBD 108.000 3.000 HMD C3D CAD HAD1 109.500 3.000 HMD C3D CAD HAD2 109.500 3.000 HMD CBD CAD HAD1 109.500 3.000 HMD CBD CAD HAD2 109.500 3.000 HMD HAD1 CAD HAD2 109.500 3.000 HMD CAA CBA CGA 109.500 3.000 HMD CAA CBA HBA1 109.500 3.000 HMD CAA CBA HBA2 109.500 3.000 HMD CGA CBA HBA1 109.500 3.000 HMD CGA CBA HBA2 109.500 3.000 HMD HBA1 CBA HBA2 109.500 3.000 HMD CAD CBD CGD 108.000 3.000 HMD CAD CBD HBD1 109.500 3.000 HMD CAD CBD HBD2 109.500 3.000 HMD CGD CBD HBD1 109.500 3.000 HMD CGD CBD HBD2 109.500 3.000 HMD HBD1 CBD HBD2 109.500 3.000 HMD CBA CGA O1A 118.500 3.000 HMD CBA CGA O2A 118.500 3.000 HMD O1A CGA O2A 123.000 3.000 HMD CBD CGD O1D 108.000 3.000 HMD CBD CGD O2D 126.000 3.000 HMD O1D CGD O2D 126.000 3.000 HMD CGD O1D C3D 108.000 3.000 HMD C2A C3A CMA 126.000 3.000 HMD C2A C3A C4A 108.000 3.000 HMD C4A C3A CMA 126.000 3.000 HMD C3D C2D C1D 108.000 3.000 HMD C3D C2D CMD 109.500 3.000 HMD C3D C2D OND 108.000 3.000 HMD C1D C2D CMD 109.500 3.000 HMD C1D C2D OND 109.500 3.000 HMD CMD C2D OND 108.000 3.000 HMD C3A CMA HMA1 109.500 3.000 HMD C3A CMA HMA2 109.500 3.000 HMD C3A CMA HMA3 109.500 3.000 HMD HMA1 CMA HMA2 109.500 3.000 HMD HMA1 CMA HMA3 109.500 3.000 HMD HMA2 CMA HMA3 109.500 3.000 HMD C2D CMD HMD1 109.500 3.000 HMD C2D CMD HMD2 109.500 3.000 HMD C2D CMD HMD3 109.500 3.000 HMD HMD1 CMD HMD2 109.500 3.000 HMD HMD1 CMD HMD3 109.500 3.000 HMD HMD2 CMD HMD3 109.500 3.000 HMD C2D OND HOND 120.000 3.000 HMD C3A C4A CHB 126.000 3.000 HMD C3A C4A NA 108.000 3.000 HMD NA C4A CHB 126.000 3.000 HMD C2D C1D CHD 126.000 3.000 HMD C2D C1D ND 108.000 3.000 HMD ND C1D CHD 126.000 3.000 HMD C1A NA C4A 108.000 3.000 HMD C1A NA FE 126.000 10.000 HMD FE NA C4A 126.000 10.000 HMD C4D ND C1D 108.000 3.000 HMD C4D ND FE 126.000 10.000 HMD FE ND C1D 126.000 10.000 HMD C4A CHB C1B 126.000 3.000 HMD HHB CHB C1B 117.000 3.000 HMD HHB CHB C4A 117.000 3.000 HMD C4C CHD C1D 126.000 3.000 HMD HHD CHD C1D 117.000 3.000 HMD HHD CHD C4C 117.000 3.000 HMD CHB C1B C2B 126.000 3.000 HMD CHB C1B NB 126.000 3.000 HMD C2B C1B NB 108.000 3.000 HMD CHC C1C C2C 126.000 3.000 HMD CHC C1C NC 126.000 3.000 HMD C2C C1C NC 108.000 3.000 HMD C1B C2B CMB 126.000 3.000 HMD CMB C2B C3B 126.000 3.000 HMD C1B C2B C3B 108.000 3.000 HMD C1C C2C CMC 126.000 3.000 HMD CMC C2C C3C 126.000 3.000 HMD C1C C2C C3C 108.000 3.000 HMD C2B CMB HMB1 109.500 3.000 HMD C2B CMB HMB2 109.500 3.000 HMD C2B CMB HMB3 109.500 3.000 HMD HMB1 CMB HMB2 109.500 3.000 HMD HMB1 CMB HMB3 109.500 3.000 HMD HMB2 CMB HMB3 109.500 3.000 HMD C2C CMC HMC1 109.500 3.000 HMD C2C CMC HMC2 109.500 3.000 HMD C2C CMC HMC3 109.500 3.000 HMD HMC1 CMC HMC2 109.500 3.000 HMD HMC1 CMC HMC3 109.500 3.000 HMD HMC2 CMC HMC3 109.500 3.000 HMD C2B C3B CAB 126.000 3.000 HMD C4B C3B CAB 126.000 3.000 HMD C4B C3B C2B 108.000 3.000 HMD C2C C3C CAC 126.000 3.000 HMD C4C C3C CAC 126.000 3.000 HMD C4C C3C C2C 108.000 3.000 HMD C3B CAB CBB 120.000 3.000 HMD C3B CAB HAB 120.000 3.000 HMD HAB CAB CBB 120.000 3.000 HMD CAB CBB HBB1 120.000 3.000 HMD CAB CBB HBB2 120.000 3.000 HMD HBB1 CBB HBB2 120.000 3.000 HMD C3C CAC CBC 120.000 3.000 HMD C3C CAC HAC 120.000 3.000 HMD HAC CAC CBC 120.000 3.000 HMD CAC CBC HBC1 120.000 3.000 HMD CAC CBC HBC2 120.000 3.000 HMD HBC1 CBC HBC2 120.000 3.000 HMD C3B C4B CHC 126.000 3.000 HMD CHC C4B NB 126.000 3.000 HMD NB C4B C3B 108.000 3.000 HMD C3C C4C CHD 126.000 3.000 HMD CHD C4C NC 126.000 3.000 HMD NC C4C C3C 108.000 3.000 HMD C4B NB C1B 108.000 3.000 HMD C4B NB FE 126.000 10.000 HMD FE NB C1B 126.000 10.000 HMD C4C NC C1C 108.000 3.000 HMD C4C NC FE 126.000 10.000 HMD FE NC C1C 126.000 10.000 HMD C4B CHC C1C 126.000 3.000 HMD HHC CHC C1C 117.000 3.000 HMD HHC CHC C4B 117.000 3.000 HMD NA FE NB 90.000 10.000 HMD NA FE ND 90.000 10.000 HMD NB FE NC 90.000 10.000 HMD NC FE ND 90.000 10.000 HMD NB FE ND 180.000 10.000 HMD NA FE NC 180.000 10.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period HMD CONST_01 CHA C1A C2A C3A 180.000 0.000 0 HMD chi1 C1A C2A CAA CBA -90.000 20.000 2 HMD chi2 C2A CAA CBA CGA 180.000 20.000 2 HMD chi3 CAA CBA CGA O2A 180.000 20.000 2 HMD CONST_02 C1A C2A C3A C4A 0.000 0.000 0 HMD hh1 C2A C3A CMA HMA3 0.000 20.000 3 HMD CONST_03 C2A C3A C4A CHB 180.000 0.000 0 HMD CONST_04 C3A C4A CHB C1B 180.000 0.000 0 HMD CONST_05 C4A CHB C1B C2B 180.000 0.000 0 HMD CONST_06 CHB C1B C2B C3B 180.000 0.000 0 HMD hh2 C1B C2B CMB HMB3 0.000 20.000 3 HMD CONST_07 C1B C2B C3B C4B 0.000 0.000 0 HMD chi4 C2B C3B CAB CBB 180.000 10.000 2 HMD hh3 C3B CAB CBB HBB2 0.000 20.000 2 HMD CONST_08 C2B C3B C4B CHC 180.000 0.000 0 HMD CONST_09 C3B C4B CHC C1C 180.000 0.000 0 HMD CONST_10 C4B CHC C1C C2C 180.000 0.000 0 HMD CONST_11 CHC C1C C2C C3C 180.000 0.000 0 HMD hh4 C1C C2C CMC HMC3 0.000 20.000 3 HMD CONST_12 C1C C2C C3C C4C 0.000 0.000 0 HMD chi5 C2C C3C CAC CBC 180.000 10.000 2 HMD hh5 C3C CAC CBC HBC2 0.000 20.000 2 HMD CONST_13 C2C C3C C4C CHD 180.000 0.000 0 HMD CONST_14 C3C C4C CHD C1D 180.000 0.000 0 HMD CONST_15 C4C CHD C1D C2D 180.000 0.000 0 HMD CONST_16 CHD C1D C2D C3D 180.000 0.000 0 HMD hh6 C1D C2D CMD HMD3 0.000 20.000 3 HMD hh7 C1D C2D OND HOND 0.000 20.000 3 HMD CONST_17 C1D C2D C3D C4D 0.000 0.000 0 HMD chi6 C2D C3D CAD CBD -140.000 20.000 2 HMD chi7 C3D CAD CBD CGD 13.000 20.000 2 HMD chi8 CAD CBD CGD O1D -13.000 20.000 2 HMD CONST_18 C2D C3D C4D ND 5.000 0.000 0 HMD CONST_19 C3D C4D ND FE 180.000 0.000 0 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd HMD A C1A 0.020 HMD A NA 0.020 HMD A C4A 0.020 HMD A C3A 0.020 HMD A CMA 0.020 HMD A C2A 0.020 HMD A CAA 0.020 HMD A CHA 0.020 HMD A CHB 0.020 HMD B C1B 0.020 HMD B NB 0.020 HMD B C4B 0.020 HMD B C3B 0.020 HMD B CMB 0.020 HMD B C2B 0.020 HMD B CAB 0.020 HMD B CHB 0.020 HMD B CHC 0.020 HMD C C1C 0.020 HMD C NC 0.020 HMD C C4C 0.020 HMD C C3C 0.020 HMD C CMC 0.020 HMD C C2B 0.020 HMD C CAC 0.020 HMD C CHC 0.020 HMD C CHD 0.020 HMD D C1D 0.020 HMD D ND 0.020 HMD D C4D 0.020 HMD D C3D 0.020 HMD D C2D 0.020 HMD D CHD 0.020 HMD D CHA 0.020 HMD plan1 CBA 0.020 HMD plan1 CGA 0.020 HMD plan1 O1A 0.020 HMD plan1 O2A 0.020 # data_comp_HEC # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HEC CHA C CR1H 0.030 HEC HHA H HCR1 0.010 HEC C1A C CR5 0.030 HEC C2A C CR5 -0.020 HEC CAA C CH2 -0.010 HEC HAA1 H HCH2 0.025 HEC HAA2 H HCH2 0.025 HEC CBA C CH2 -0.020 HEC HBA1 H HCH2 0.000 HEC HBA2 H HCH2 0.000 HEC CGA C C 0.300 HEC O1A O OC -0.210 HEC O2A O OC -0.210 HEC C3A C CR5 0.020 HEC CMA C CH3 -0.100 HEC HMA1 H HCH3 0.020 HEC HMA2 H HCH3 0.020 HEC HMA3 H HCH3 0.020 HEC C4A C CR5 0.020 HEC NA N NPA -0.180 HEC CHB C CR1H 0.030 HEC HHB H HCR1 0.010 HEC C1B C CR5 0.030 HEC C2B C CR5 0.020 HEC CMB C CH3 -0.100 HEC HMB1 H HCH3 0.020 HEC HMB2 H HCH3 0.020 HEC HMB3 H HCH3 0.020 HEC C3B C CR5 -0.050 HEC CAB C CH2 0.020 HEC HAB H HC1 0.010 HEC CBB C CH3 -0.060 HEC HBB1 H HCH3 0.010 HEC HBB2 H HCH3 0.010 HEC HBB3 H HCH3 0.010 HEC C4B C CR5 0.020 HEC NB N NPB -0.180 HEC CHC C CR1H 0.030 HEC HHC H HCR1 0.010 HEC C1C C CR5 0.030 HEC C2C C CR5 0.020 HEC CMC C CH3 -0.100 HEC HMC1 H HCH3 0.020 HEC HMC2 H HCH3 0.020 HEC HMC3 H HCH3 0.020 HEC C3C C CR5 -0.050 HEC CAC C CH2 0.020 HEC HAC H HCH2 0.010 HEC CBC C CH3 -0.060 HEC HBC1 H HCH3 0.010 HEC HBC2 H HCH3 0.010 HEC HBC3 H HCH3 0.010 HEC C4C C CR5 0.020 HEC NC N NPA -0.180 HEC CHD C CR1H 0.030 HEC HHD H HCR1 0.010 HEC C1D C CR5 0.030 HEC C2D C CR5 0.020 HEC CMD C CH3 -0.100 HEC HMD1 H HCH3 0.020 HEC HMD2 H HCH3 0.020 HEC HMD3 H HCH3 0.020 HEC C3D C CR5 -0.020 HEC CAD C CH2 -0.010 HEC HAD1 H HCH2 0.025 HEC HAD2 H HCH2 0.025 HEC CBD C CH2 -0.020 HEC HBD1 H HCH2 0.000 HEC HBD2 H HCH2 0.000 HEC CGD C C 0.300 HEC O1D O OC -0.210 HEC O2D O OC -0.210 HEC C4D C CR5 0.020 HEC ND N NPB -0.180 HEC FE FE FE 0.240 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.back_type _chem_comp_tree.atom_forward _chem_comp_tree.connect_type HEC CHA . . C1A START HEC HHA CHA . . . HEC C1A CHA . C2A . HEC C2A C1A . C3A . HEC CAA C2A . CBA . HEC HAA1 CAA . . . HEC HAA2 CAA . . . HEC CBA CAA . CGA . HEC HBA1 CBA . . . HEC HBA2 CBA . . . HEC CGA CBA . O2A . HEC O1A CGA . . . HEC O2A CGA . . . HEC C3A C2A . C4A . HEC CMA C3A . HMA3 . HEC HMA1 CMA . . . HEC HMA2 CMA . . . HEC HMA3 CMA . . . HEC C4A C3A . CHB . HEC NA C4A . . . HEC CHB C4A . C1B . HEC HHB CHB . . . HEC C1B CHB . C2B . HEC C2B C1B . C3B . HEC CMB C2B . HMB3 . HEC HMB1 CMB . . . HEC HMB2 CMB . . . HEC HMB3 CMB . . . HEC C3B C2B . C4B . HEC CAB C3B . CBB . HEC HAB CAB . . . HEC CBB CAB . HBB3 . HEC HBB1 CBB . . . HEC HBB2 CBB . . . HEC HBB3 CBB . . . HEC C4B C3B . CHC . HEC NB C4B . . . HEC CHC C4B . C1C . HEC HHC CHC . . . HEC C1C CHC . C2C . HEC C2C C1C . C3C . HEC CMC C2C . HMC3 . HEC HMC1 CMC . . . HEC HMC2 CMC . . . HEC HMC3 CMC . . . HEC C3C C2C . C4C . HEC CAC C3C . CBC . HEC HAC CAC . . . HEC CBC CAC . HBC3 . HEC HBC1 CBC . . . HEC HBC2 CBC . . . HEC HBC3 CBC . . . HEC C4C C3C . CHD . HEC NC C4C . . . HEC CHD C4C . C1D . HEC HHD CHD . . . HEC C1D CHD . C2D . HEC C2D C1D . C3D . HEC CMD C2D . HMD3 . HEC HMD1 CMD . . . HEC HMD2 CMD . . . HEC HMD3 CMD . . . HEC C3D C2D . C4D . HEC CAD C3D . CBD . HEC HAD1 CAD . . . HEC HAD2 CAD . . . HEC CBD CAD . CGD . HEC HBD1 CBD . . . HEC HBD2 CBD . . . HEC CGD CBD . O2D . HEC O1D CGD . . . HEC O2D CGD . . . HEC C4D C3D . ND . HEC ND C4D . FE . HEC FE ND . . END HEC C4D CHA . . ADD HEC C1A NA . . ADD HEC C1B NB . . ADD HEC C1C NC . . ADD HEC C1D ND . . ADD HEC FE NA . . ADD HEC FE NB . . ADD HEC FE NC . . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd HEC CHA C1A coval 1.378 0.020 HEC CHA HHA coval 0.980 0.020 HEC C1A C2A coval 1.449 0.020 HEC C1A NA coval 1.384 0.020 HEC C2A CAA coval 1.544 0.020 HEC C2A C3A coval 1.334 0.020 HEC CAA CBA coval 1.525 0.020 HEC CAA HAA1 coval 0.970 0.020 HEC CAA HAA2 coval 0.970 0.020 HEC CBA CGA coval 1.506 0.020 HEC CBA HBA1 coval 0.970 0.020 HEC CBA HBA2 coval 0.970 0.020 HEC CGA O1A coval 1.258 0.020 HEC CGA O2A coval 1.258 0.020 HEC C3A CMA coval 1.544 0.020 HEC C3A C4A coval 1.449 0.020 HEC CMA HMA1 coval 0.980 0.020 HEC CMA HMA2 coval 0.980 0.020 HEC CMA HMA3 coval 0.980 0.020 HEC C4A NA coval 1.384 0.020 HEC C4A CHB coval 1.378 0.020 HEC CHB C1B coval 1.378 0.020 HEC CHB HHB coval 0.980 0.020 HEC C1B C2B coval 1.449 0.020 HEC C1B NB coval 1.384 0.020 HEC C2B CMB coval 1.544 0.020 HEC C2B C3B coval 1.334 0.020 HEC CMB HMB1 coval 0.970 0.020 HEC CMB HMB2 coval 0.970 0.020 HEC CMB HMB3 coval 0.970 0.020 HEC C3B CAB coval 1.544 0.020 HEC C3B C4B coval 1.449 0.020 HEC CAB CBB coval 1.337 0.020 HEC CAB HAB coval 0.960 0.020 HEC CBB HBB1 coval 0.970 0.020 HEC CBB HBB2 coval 0.970 0.020 HEC CBB HBB3 coval 0.970 0.020 HEC C4B NB coval 1.384 0.020 HEC C4B CHC coval 1.378 0.020 HEC CHC C1C coval 1.378 0.020 HEC CHC HHC coval 0.980 0.020 HEC C1C C2C coval 1.449 0.020 HEC C1C NC coval 1.384 0.020 HEC C2C CMC coval 1.544 0.020 HEC C2C C3C coval 1.334 0.020 HEC CMC HMC1 coval 0.970 0.020 HEC CMC HMC2 coval 0.970 0.020 HEC CMC HMC3 coval 0.970 0.020 HEC C3C CAC coval 1.544 0.020 HEC C3C C4C coval 1.449 0.020 HEC CAC CBC coval 1.337 0.020 HEC CAC HAC coval 0.960 0.020 HEC CBC HBC1 coval 0.970 0.020 HEC CBC HBC2 coval 0.970 0.020 HEC CBC HBC3 coval 0.970 0.020 HEC C4C NC coval 1.384 0.020 HEC C4C CHD coval 1.378 0.020 HEC CHD HHD coval 0.980 0.020 HEC C3D C2D coval 1.544 0.020 HEC C2D CMD coval 1.544 0.020 HEC C2D C1D coval 1.449 0.020 HEC CMD HMD1 coval 0.980 0.020 HEC CMD HMD2 coval 0.980 0.020 HEC CMD HMD3 coval 0.980 0.020 HEC C1D ND coval 1.384 0.020 HEC C1D CHD coval 1.378 0.020 HEC CHA C4D coval 1.378 0.020 HEC C4D C3D coval 1.449 0.020 HEC C4D ND coval 1.384 0.020 HEC C3D CAD coval 1.544 0.020 HEC CAD CBD coval 1.525 0.020 HEC CAD HAD1 coval 0.970 0.020 HEC CAD HAD2 coval 0.970 0.020 HEC CBD CGD coval 1.506 0.020 HEC CBD HBD1 coval 0.970 0.020 HEC CBD HBD2 coval 0.970 0.020 HEC CGD O1D coval 1.258 0.020 HEC CGD O2D coval 1.258 0.020 HEC FE NA metal 2.080 0.070 HEC FE NB metal 2.080 0.070 HEC FE NC metal 2.080 0.070 HEC FE ND metal 2.080 0.070 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd HEC C4D CHA C1A 126.000 3.000 HEC HHA CHA C1A 117.000 3.000 HEC HHA CHA C4D 117.000 3.000 HEC CHA C1A C2A 126.000 3.000 HEC CHA C1A NA 126.000 3.000 HEC C2A C1A NA 108.000 3.000 HEC CHA C4D C3D 126.000 3.000 HEC CHA C4D ND 126.000 3.000 HEC C3D C4D ND 108.000 3.000 HEC C1A C2A CAA 126.000 3.000 HEC CAA C2A C3A 126.000 3.000 HEC C1A C2A C3A 108.000 3.000 HEC C4D C3D CAD 126.000 3.000 HEC CAD C3D C2D 126.000 3.000 HEC C4D C3D C2D 108.000 3.000 HEC C2A CAA CBA 109.500 3.000 HEC C2A CAA HAA1 109.500 3.000 HEC C2A CAA HAA2 109.500 3.000 HEC CBA CAA HAA1 109.500 3.000 HEC CBA CAA HAA2 109.500 3.000 HEC HAA1 CAA HAA2 109.500 3.000 HEC C3D CAD CBD 109.500 3.000 HEC C3D CAD HAD1 109.500 3.000 HEC C3D CAD HAD2 109.500 3.000 HEC CBD CAD HAD1 109.500 3.000 HEC CBD CAD HAD2 109.500 3.000 HEC HAD1 CAD HAD2 109.500 3.000 HEC CAA CBA CGA 109.500 3.000 HEC CAA CBA HBA1 109.500 3.000 HEC CAA CBA HBA2 109.500 3.000 HEC CGA CBA HBA1 109.500 3.000 HEC CGA CBA HBA2 109.500 3.000 HEC HBA1 CBA HBA2 109.500 3.000 HEC CAD CBD CGD 109.500 3.000 HEC CAD CBD HBD1 109.500 3.000 HEC CAD CBD HBD2 109.500 3.000 HEC CGD CBD HBD1 109.500 3.000 HEC CGD CBD HBD2 109.500 3.000 HEC HBD1 CBD HBD2 109.500 3.000 HEC CBA CGA O1A 118.500 3.000 HEC CBA CGA O2A 118.500 3.000 HEC O1A CGA O2A 123.000 3.000 HEC CBD CGD O1D 118.500 3.000 HEC CBD CGD O2D 118.500 3.000 HEC O1D CGD O2D 123.000 3.000 HEC C2A C3A CMA 126.000 3.000 HEC C2A C3A C4A 108.000 3.000 HEC C4A C3A CMA 126.000 3.000 HEC C3D C2D CMD 126.000 3.000 HEC C3D C2D C1D 108.000 3.000 HEC C1D C2D CMD 126.000 3.000 HEC C3A CMA HMA1 109.500 3.000 HEC C3A CMA HMA2 109.500 3.000 HEC C3A CMA HMA3 109.500 3.000 HEC HMA1 CMA HMA2 109.500 3.000 HEC HMA1 CMA HMA3 109.500 3.000 HEC HMA2 CMA HMA3 109.500 3.000 HEC C2D CMD HMD1 109.500 3.000 HEC C2D CMD HMD2 109.500 3.000 HEC C2D CMD HMD3 109.500 3.000 HEC HMD1 CMD HMD2 109.500 3.000 HEC HMD1 CMD HMD3 109.500 3.000 HEC HMD2 CMD HMD3 109.500 3.000 HEC C3A C4A CHB 126.000 3.000 HEC C3A C4A NA 108.000 3.000 HEC NA C4A CHB 126.000 3.000 HEC C2D C1D CHD 126.000 3.000 HEC C2D C1D ND 108.000 3.000 HEC ND C1D CHD 126.000 3.000 HEC C1A NA C4A 108.000 3.000 HEC C1A NA FE 126.000 10.000 HEC FE NA C4A 126.000 10.000 HEC C4D ND C1D 108.000 3.000 HEC C4D ND FE 126.000 10.000 HEC FE ND C1D 126.000 10.000 HEC C4A CHB C1B 126.000 3.000 HEC HHB CHB C1B 117.000 3.000 HEC HHB CHB C4A 117.000 3.000 HEC C4C CHD C1D 126.000 3.000 HEC HHD CHD C1D 117.000 3.000 HEC HHD CHD C4C 117.000 3.000 HEC CHB C1B C2B 126.000 3.000 HEC CHB C1B NB 126.000 3.000 HEC C2B C1B NB 108.000 3.000 HEC CHC C1C C2C 126.000 3.000 HEC CHC C1C NC 126.000 3.000 HEC C2C C1C NC 108.000 3.000 HEC C1B C2B CMB 126.000 3.000 HEC CMB C2B C3B 126.000 3.000 HEC C1B C2B C3B 108.000 3.000 HEC C1C C2C CMC 126.000 3.000 HEC CMC C2C C3C 126.000 3.000 HEC C1C C2C C3C 108.000 3.000 HEC C2B CMB HMB1 109.500 3.000 HEC C2B CMB HMB2 109.500 3.000 HEC C2B CMB HMB3 109.500 3.000 HEC HMB1 CMB HMB2 109.500 3.000 HEC HMB1 CMB HMB3 109.500 3.000 HEC HMB2 CMB HMB3 109.500 3.000 HEC C2C CMC HMC1 109.500 3.000 HEC C2C CMC HMC2 109.500 3.000 HEC C2C CMC HMC3 109.500 3.000 HEC HMC1 CMC HMC2 109.500 3.000 HEC HMC1 CMC HMC3 109.500 3.000 HEC HMC2 CMC HMC3 109.500 3.000 HEC C2B C3B CAB 126.000 3.000 HEC C4B C3B CAB 126.000 3.000 HEC C4B C3B C2B 108.000 3.000 HEC C2C C3C CAC 126.000 3.000 HEC C4C C3C CAC 126.000 3.000 HEC C4C C3C C2C 108.000 3.000 HEC C3B CAB CBB 109.000 3.000 HEC C3B CAB HAB 109.000 3.000 HEC HAB CAB CBB 109.000 3.000 HEC CAB CBB HBB1 109.000 3.000 HEC CAB CBB HBB2 109.000 3.000 HEC CAB CBB HBB3 109.000 3.000 HEC HBB1 CBB HBB2 109.000 3.000 HEC HBB1 CBB HBB3 109.000 3.000 HEC HBB2 CBB HBB3 109.000 3.000 HEC C3C CAC CBC 109.000 3.000 HEC C3C CAC HAC 109.000 3.000 HEC HAC CAC CBC 109.000 3.000 HEC CAC CBC HBC1 109.000 3.000 HEC CAC CBC HBC2 109.000 3.000 HEC CAC CBC HBC3 109.000 3.000 HEC HBC1 CBC HBC2 109.000 3.000 HEC HBC1 CBC HBC3 109.000 3.000 HEC HBC2 CBC HBC3 109.000 3.000 HEC C3B C4B CHC 126.000 3.000 HEC CHC C4B NB 126.000 3.000 HEC NB C4B C3B 108.000 3.000 HEC C3C C4C CHD 126.000 3.000 HEC CHD C4C NC 126.000 3.000 HEC NC C4C C3C 108.000 3.000 HEC C4B NB C1B 108.000 3.000 HEC C4B NB FE 126.000 10.000 HEC FE NB C1B 126.000 10.000 HEC C4C NC C1C 108.000 3.000 HEC C4C NC FE 126.000 10.000 HEC FE NC C1C 126.000 10.000 HEC C4B CHC C1C 126.000 3.000 HEC HHC CHC C1C 117.000 3.000 HEC HHC CHC C4B 117.000 3.000 HEC NA FE NB 90.000 10.000 HEC NA FE ND 90.000 10.000 HEC NB FE NC 90.000 10.000 HEC NC FE ND 90.000 10.000 HEC NB FE ND 180.000 10.000 HEC NA FE NC 180.000 10.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period HEC CONST_01 CHA C1A C2A C3A 180.000 0.000 0 HEC chi1 C1A C2A CAA CBA 180.000 20.000 2 HEC chi2 C2A CAA CBA CGA 180.000 20.000 2 HEC chi3 CAA CBA CGA O2A 180.000 20.000 2 HEC CONST_02 C1A C2A C3A C4A 0.000 0.000 0 HEC hh1 C2A C3A CMA HMA3 0.000 20.000 3 HEC CONST_03 C2A C3A C4A CHB 180.000 0.000 0 HEC CONST_04 C3A C4A CHB C1B 180.000 0.000 0 HEC CONST_05 C4A CHB C1B C2B 180.000 0.000 0 HEC CONST_06 CHB C1B C2B C3B 180.000 0.000 0 HEC hh2 C1B C2B CMB HMB3 0.000 20.000 3 HEC CONST_07 C1B C2B C3B C4B 0.000 0.000 0 HEC chi4 C2B C3B CAB CBB 180.000 10.000 2 HEC hh3 C3B CAB CBB HBB2 0.000 20.000 2 HEC CONST_08 C2B C3B C4B CHC 180.000 0.000 0 HEC CONST_09 C3B C4B CHC C1C 180.000 0.000 0 HEC CONST_10 C4B CHC C1C C2C 180.000 0.000 0 HEC CONST_11 CHC C1C C2C C3C 180.000 0.000 0 HEC hh4 C1C C2C CMC HMC3 0.000 20.000 3 HEC CONST_12 C1C C2C C3C C4C 0.000 0.000 0 HEC chi5 C2C C3C CAC CBC 180.000 10.000 2 HEC hh5 C3C CAC CBC HBC2 0.000 20.000 2 HEC CONST_13 C2C C3C C4C CHD 180.000 0.000 0 HEC CONST_14 C3C C4C CHD C1D 180.000 0.000 0 HEC CONST_15 C4C CHD C1D C2D 180.000 0.000 0 HEC CONST_16 CHD C1D C2D C3D 180.000 0.000 0 HEC hh6 C1D C2D CMD HMD3 0.000 20.000 3 HEC CONST_17 C1D C2D C3D C4D 0.000 0.000 0 HEC chi6 C2D C3D CAD CBD 180.000 20.000 2 HEC chi7 C3D CAD CBD CGD 180.000 20.000 2 HEC chi8 CAD CBD CGD O2D 180.000 20.000 2 HEC CONST_18 C2D C3D C4D ND 0.000 0.000 0 # HEC CONST_19 C3D C4D ND FE 180.000 0.000 0 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd HEC A C1A 0.020 HEC A NA 0.020 HEC A C4A 0.020 HEC A C3A 0.020 HEC A CMA 0.020 HEC A C2A 0.020 HEC A CAA 0.020 HEC A CHA 0.020 HEC A CHB 0.020 HEC B C1B 0.020 HEC B NB 0.020 HEC B C4B 0.020 HEC B C3B 0.020 HEC B CMB 0.020 HEC B C2B 0.020 HEC B CAB 0.020 HEC B CHB 0.020 HEC B CHC 0.020 HEC C C1C 0.020 HEC C NC 0.020 HEC C C4C 0.020 HEC C C3C 0.020 HEC C CMC 0.020 HEC C C2B 0.020 HEC C CAC 0.020 HEC C CHC 0.020 HEC C CHD 0.020 HEC D C1D 0.020 HEC D ND 0.020 HEC D C4D 0.020 HEC D C3D 0.020 HEC D CMD 0.020 HEC D C2D 0.020 HEC D CAD 0.020 HEC D CHD 0.020 HEC D CHA 0.020 HEC plan1 CBD 0.020 HEC plan1 CGD 0.020 HEC plan1 O1D 0.020 HEC plan1 O2D 0.020 HEC plan2 CBA 0.020 HEC plan2 CGA 0.020 HEC plan2 O1A 0.020 HEC plan2 O2A 0.020 # data_comp_SRM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge SRM O4D O O 0.000 SRM CED C C 0.000 SRM O3D O O 0.000 SRM CDD C C 0.000 SRM C3D C CR5 0.000 SRM C2D C CR5 0.000 SRM CAD C C 0.000 SRM CBD C C 0.000 SRM CCD C C 0.000 SRM O2D O O 0.000 SRM O1D O O 0.000 SRM C4D C CR5 0.000 SRM CHA C C 0.000 SRM ND N NR5 0.000 SRM C1D C CR5 0.000 SRM CHD C C 0.000 SRM C4C C C 0.000 SRM C3C C C 0.000 SRM CAC C C 0.000 SRM CBC C C 0.000 SRM CCC C C 0.000 SRM O2C O O 0.000 SRM O1C O O 0.000 SRM C2C C C 0.000 SRM CDC C C 0.000 SRM CEC C C 0.000 SRM O4C O O 0.000 SRM O3C O O 0.000 SRM C1C C C 0.000 SRM NC N N 0.000 SRM FE FE FE 0.000 SRM CHC C C 0.000 SRM C4B C C 0.000 SRM C3B C C 0.000 SRM CAB C C 0.000 SRM CBB C C 0.000 SRM CCB C C 0.000 SRM O2B O O 0.000 SRM O1B O O 0.000 SRM NB N N 0.000 SRM C1B C C 0.000 SRM C2B C C 0.000 SRM CDB C C 0.000 SRM CEB C C 0.000 SRM O4B O O 0.000 SRM O3B O O 0.000 SRM CMB C C 0.000 SRM CHB C C 0.000 SRM C4A C C 0.000 SRM C3A C C 0.000 SRM CAA C C 0.000 SRM CBA C C 0.000 SRM CCA C C 0.000 SRM O2A O O 0.000 SRM O1A O O 0.000 SRM NA N N 0.000 SRM C1A C C 0.000 SRM C2A C C 0.000 SRM CMA C C 0.000 SRM CDA C C 0.000 SRM CEA C C 0.000 SRM O3A O O 0.000 SRM O4A O O 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type SRM O4D n/a CED START SRM CED O4D CDD . SRM O3D CED . . SRM CDD CED C3D . SRM C3D CDD C4D . SRM C2D C3D CAD . SRM CAD C2D CBD . SRM CBD CAD CCD . SRM CCD CBD O1D . SRM O2D CCD . . SRM O1D CCD . . SRM C4D C3D ND . SRM CHA C4D . . SRM ND C4D C1D . SRM C1D ND CHD . SRM CHD C1D C4C . SRM C4C CHD C3C . SRM C3C C4C C2C . SRM CAC C3C CBC . SRM CBC CAC CCC . SRM CCC CBC O1C . SRM O2C CCC . . SRM O1C CCC . . SRM C2C C3C C1C . SRM CDC C2C CEC . SRM CEC CDC O3C . SRM O4C CEC . . SRM O3C CEC . . SRM C1C C2C CHC . SRM NC C1C FE . SRM FE NC . . SRM CHC C1C C4B . SRM C4B CHC NB . SRM C3B C4B CAB . SRM CAB C3B CBB . SRM CBB CAB CCB . SRM CCB CBB O1B . SRM O2B CCB . . SRM O1B CCB . . SRM NB C4B C1B . SRM C1B NB CHB . SRM C2B C1B CMB . SRM CDB C2B CEB . SRM CEB CDB O3B . SRM O4B CEB . . SRM O3B CEB . . SRM CMB C2B . . SRM CHB C1B C4A . SRM C4A CHB NA . SRM C3A C4A CAA . SRM CAA C3A CBA . SRM CBA CAA CCA . SRM CCA CBA O1A . SRM O2A CCA . . SRM O1A CCA . . SRM NA C4A C1A . SRM C1A NA C2A . SRM C2A C1A CDA . SRM CMA C2A . . SRM CDA C2A CEA . SRM CEA CDA O4A . SRM O3A CEA . . SRM O4A CEA . END SRM CHA C1A . ADD SRM C2A C3A . ADD SRM C2B C3B . ADD SRM NC C4C . ADD SRM C1D C2D . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd SRM CED O4D coval 1.240 0.020 SRM O3D CED coval 1.240 0.020 SRM CDD CED coval 1.500 0.020 SRM C3D CDD coval 1.500 0.020 SRM C2D C3D coval 1.390 0.020 SRM CAD C2D coval 1.500 0.020 SRM CBD CAD coval 1.500 0.020 SRM CCD CBD coval 1.500 0.020 SRM O2D CCD coval 1.240 0.020 SRM O1D CCD coval 1.240 0.020 SRM C4D C3D coval 1.390 0.020 SRM CHA C4D coval 1.390 0.020 SRM CHA C1A coval 1.390 0.020 SRM ND C4D coval 1.350 0.020 SRM C1D ND coval 1.350 0.020 SRM C1D C2D coval 1.390 0.020 SRM CHD C1D coval 1.390 0.020 SRM C4C CHD coval 1.390 0.020 SRM C3C C4C coval 1.390 0.020 SRM CAC C3C coval 1.500 0.020 SRM CBC CAC coval 1.500 0.020 SRM CCC CBC coval 1.500 0.020 SRM O2C CCC coval 1.240 0.020 SRM O1C CCC coval 1.240 0.020 SRM C2C C3C coval 1.390 0.020 SRM CDC C2C coval 1.500 0.020 SRM CEC CDC coval 1.500 0.020 SRM O4C CEC coval 1.240 0.020 SRM O3C CEC coval 1.240 0.020 SRM C1C C2C coval 1.390 0.020 SRM NC C1C coval 1.330 0.020 SRM NC C4C coval 1.330 0.020 SRM CHC C1C coval 1.390 0.020 SRM C4B CHC coval 1.390 0.020 SRM C3B C4B coval 1.500 0.020 SRM CAB C3B coval 1.500 0.020 SRM CBB CAB coval 1.500 0.020 SRM CCB CBB coval 1.500 0.020 SRM O2B CCB coval 1.240 0.020 SRM O1B CCB coval 1.240 0.020 SRM NB C4B coval 1.330 0.020 SRM C1B NB coval 1.330 0.020 SRM C2B C1B coval 1.500 0.020 SRM C2B C3B coval 1.500 0.020 SRM CDB C2B coval 1.500 0.020 SRM CEB CDB coval 1.500 0.020 SRM O4B CEB coval 1.240 0.020 SRM O3B CEB coval 1.240 0.020 SRM CMB C2B coval 1.500 0.020 SRM CHB C1B coval 1.390 0.020 SRM C4A CHB coval 1.390 0.020 SRM C3A C4A coval 1.500 0.020 SRM CAA C3A coval 1.500 0.020 SRM CBA CAA coval 1.500 0.020 SRM CCA CBA coval 1.500 0.020 SRM O2A CCA coval 1.240 0.020 SRM O1A CCA coval 1.240 0.020 SRM NA C4A coval 1.330 0.020 SRM C1A NA coval 1.330 0.020 SRM C2A C1A coval 1.500 0.020 SRM C2A C3A coval 1.500 0.020 SRM CMA C2A coval 1.500 0.020 SRM CDA C2A coval 1.500 0.020 SRM CEA CDA coval 1.500 0.020 SRM O3A CEA coval 1.240 0.020 SRM O4A CEA coval 1.240 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd SRM O4D CED O3D 120.000 3.000 SRM O4D CED CDD 120.000 3.000 SRM O3D CED CDD 120.000 3.000 SRM CED CDD C3D 117.000 3.000 SRM CDD C3D C2D 117.000 3.000 SRM CDD C3D C4D 117.000 3.000 SRM C2D C3D C4D 108.000 3.000 SRM C3D C2D CAD 117.000 3.000 SRM C3D C2D C1D 108.000 3.000 SRM CAD C2D C1D 117.000 3.000 SRM C2D CAD CBD 120.000 3.000 SRM CAD CBD CCD 120.000 3.000 SRM CBD CCD O2D 120.000 3.000 SRM CBD CCD O1D 120.000 3.000 SRM O2D CCD O1D 120.000 3.000 SRM C3D C4D CHA 117.000 3.000 SRM C3D C4D ND 108.000 3.000 SRM CHA C4D ND 126.000 3.000 SRM C4D CHA C1A 120.000 3.000 SRM C4D ND C1D 108.000 3.000 SRM ND C1D CHD 126.000 3.000 SRM ND C1D C2D 108.000 3.000 SRM CHD C1D C2D 117.000 3.000 SRM C1D CHD C4C 109.000 3.000 SRM CHD C4C C3C 120.000 3.000 SRM CHD C4C NC 116.500 3.000 SRM C3C C4C NC 116.500 3.000 SRM C4C C3C CAC 120.000 3.000 SRM C4C C3C C2C 120.000 3.000 SRM CAC C3C C2C 109.000 3.000 SRM C3C CAC CBC 120.000 3.000 SRM CAC CBC CCC 111.000 3.000 SRM CBC CCC O2C 120.000 3.000 SRM CBC CCC O1C 120.000 3.000 SRM O2C CCC O1C 120.000 3.000 SRM C3C C2C CDC 120.000 3.000 SRM C3C C2C C1C 109.000 3.000 SRM CDC C2C C1C 120.000 3.000 SRM C2C CDC CEC 120.000 3.000 SRM CDC CEC O4C 120.000 3.000 SRM CDC CEC O3C 120.000 3.000 SRM O4C CEC O3C 120.000 3.000 SRM C2C C1C NC 116.500 3.000 SRM C2C C1C CHC 120.000 3.000 SRM NC C1C CHC 116.500 3.000 SRM C1C CHC C4B 120.000 3.000 SRM CHC C4B C3B 120.000 3.000 SRM CHC C4B NB 116.500 3.000 SRM C3B C4B NB 116.500 3.000 SRM C4B C3B CAB 109.000 3.000 SRM C4B C3B C2B 109.000 3.000 SRM CAB C3B C2B 109.000 3.000 SRM C3B CAB CBB 109.000 3.000 SRM CAB CBB CCB 109.000 3.000 SRM CBB CCB O2B 120.000 3.000 SRM CBB CCB O1B 120.000 3.000 SRM O2B CCB O1B 120.000 3.000 SRM C4B NB C1B 109.000 3.000 SRM NB C1B C2B 116.500 3.000 SRM NB C1B CHB 116.500 3.000 SRM C2B C1B CHB 120.000 3.000 SRM C1B C2B CDB 109.000 3.000 SRM C1B C2B CMB 111.000 3.000 SRM C1B C2B C3B 109.000 3.000 SRM CDB C2B CMB 111.000 3.000 SRM CDB C2B C3B 109.000 3.000 SRM CMB C2B C3B 111.000 3.000 SRM C2B CDB CEB 120.000 3.000 SRM CDB CEB O4B 120.000 3.000 SRM CDB CEB O3B 120.000 3.000 SRM O4B CEB O3B 120.000 3.000 SRM C1B CHB C4A 120.000 3.000 SRM CHB C4A C3A 120.000 3.000 SRM CHB C4A NA 116.500 3.000 SRM C3A C4A NA 116.500 3.000 SRM C4A C3A CAA 109.000 3.000 SRM C4A C3A C2A 109.000 3.000 SRM CAA C3A C2A 109.000 3.000 SRM C3A CAA CBA 109.000 3.000 SRM CAA CBA CCA 109.000 3.000 SRM CBA CCA O2A 120.000 3.000 SRM CBA CCA O1A 120.000 3.000 SRM O2A CCA O1A 120.000 3.000 SRM C4A NA C1A 109.000 3.000 SRM NA C1A C2A 116.500 3.000 SRM NA C1A CHA 116.500 3.000 SRM C2A C1A CHA 120.000 3.000 SRM C1A C2A CMA 109.000 3.000 SRM C1A C2A CDA 111.000 3.000 SRM C1A C2A C3A 109.000 3.000 SRM CMA C2A CDA 111.000 3.000 SRM CMA C2A C3A 111.000 3.000 SRM CDA C2A C3A 109.000 3.000 SRM C2A CDA CEA 120.000 3.000 SRM CDA CEA O3A 120.000 3.000 SRM CDA CEA O4A 120.000 3.000 SRM O3A CEA O4A 120.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period SRM var_1 O4D CED CDD C3D 158.944 20.000 1 SRM var_2 CED CDD C3D C4D 100.259 20.000 1 SRM CONST_1 CDD C3D C2D CAD 0.000 0.000 0 SRM CONST_2 CDD C3D C2D C1D 180.000 0.000 0 SRM var_3 C3D C2D CAD CBD 95.042 20.000 1 SRM var_4 C2D CAD CBD CCD -174.811 20.000 1 SRM var_5 CAD CBD CCD O1D -142.074 20.000 1 SRM CONST_3 CDD C3D C4D ND 180.000 0.000 0 SRM var_6 C3D C4D CHA C1A 162.221 20.000 1 SRM CONST_4 C3D C4D ND C1D 0.000 0.000 0 SRM CONST_5 C4D ND C1D CHD 180.000 0.000 0 SRM CONST_6 C4D ND C1D C2D 0.000 0.000 0 SRM var_8 ND C1D CHD C4C -3.552 20.000 1 SRM var_9 C1D CHD C4C C3C -178.133 20.000 1 SRM var_10 C1D CHD C4C NC -0.799 20.000 1 SRM var_11 CHD C4C C3C C2C 174.675 20.000 1 SRM var_12 C4C C3C CAC CBC 112.042 20.000 1 SRM var_13 C3C CAC CBC CCC -85.158 20.000 1 SRM var_14 CAC CBC CCC O1C 72.779 20.000 1 SRM var_15 C4C C3C C2C C1C -2.189 20.000 1 SRM var_16 C3C C2C CDC CEC 103.768 20.000 1 SRM var_17 C2C CDC CEC O3C -7.225 20.000 1 SRM var_18 C3C C2C C1C CHC 165.730 20.000 1 SRM CONST_8 C2C C1C NC C4C 0.000 0.000 0 SRM var_22 C2C C1C CHC C4B -149.772 20.000 1 SRM var_23 C1C CHC C4B NB -2.754 20.000 1 SRM var_24 CHC C4B C3B CAB 92.531 20.000 1 SRM var_25 CHC C4B C3B C2B -152.003 20.000 1 SRM var_26 C4B C3B CAB CBB -72.894 20.000 1 SRM var_27 C3B CAB CBB CCB 179.179 20.000 1 SRM var_28 CAB CBB CCB O1B 77.711 20.000 1 SRM CONST_9 CHC C4B NB C1B 180.000 0.000 0 SRM CONST_11 C4B NB C1B CHB 180.000 0.000 0 SRM var_29 NB C1B C2B CMB 141.951 20.000 1 SRM var_30 NB C1B C2B C3B 19.462 20.000 1 SRM var_31 C1B C2B CDB CEB -168.381 20.000 1 SRM var_32 C2B CDB CEB O3B 132.238 20.000 1 SRM var_33 NB C1B CHB C4A -2.019 20.000 1 SRM var_34 C1B CHB C4A NA 4.889 20.000 1 SRM var_35 CHB C4A C3A CAA 39.549 20.000 1 SRM var_36 CHB C4A C3A C2A 163.213 20.000 1 SRM var_37 C4A C3A CAA CBA -94.100 20.000 1 SRM var_38 C3A CAA CBA CCA 175.745 20.000 1 SRM var_39 CAA CBA CCA O1A 108.636 20.000 1 SRM CONST_12 CHB C4A NA C1A 180.000 0.000 0 SRM CONST_14 C4A NA C1A C2A 0.000 0.000 0 SRM CONST_15 C4A NA C1A CHA 180.000 0.000 0 SRM var_40 NA C1A C2A CDA -144.739 20.000 1 SRM var_41 NA C1A C2A C3A -29.555 20.000 1 SRM var_42 C1A C2A CDA CEA -92.588 20.000 1 SRM var_43 C2A CDA CEA O4A -121.823 20.000 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd SRM plan-1 C1A 0.020 SRM plan-1 CHA 0.020 SRM plan-1 NA 0.020 SRM plan-1 C2A 0.020 SRM plan-2 CEA 0.020 SRM plan-2 CDA 0.020 SRM plan-2 O3A 0.020 SRM plan-2 O4A 0.020 SRM plan-3 CCA 0.020 SRM plan-3 CBA 0.020 SRM plan-3 O1A 0.020 SRM plan-3 O2A 0.020 SRM plan-4 C4A 0.020 SRM plan-4 CHB 0.020 SRM plan-4 NA 0.020 SRM plan-4 C3A 0.020 SRM plan-5 C1B 0.020 SRM plan-5 CHB 0.020 SRM plan-5 NB 0.020 SRM plan-5 C2B 0.020 SRM plan-6 CEB 0.020 SRM plan-6 CDB 0.020 SRM plan-6 O3B 0.020 SRM plan-6 O4B 0.020 SRM plan-7 CCB 0.020 SRM plan-7 CBB 0.020 SRM plan-7 O1B 0.020 SRM plan-7 O2B 0.020 SRM plan-8 C4B 0.020 SRM plan-8 CHC 0.020 SRM plan-8 NB 0.020 SRM plan-8 C3B 0.020 SRM plan-9 C2C 0.020 SRM plan-9 C1C 0.020 SRM plan-9 CDC 0.020 SRM plan-9 C3C 0.020 SRM plan-10 CEC 0.020 SRM plan-10 CDC 0.020 SRM plan-10 O3C 0.020 SRM plan-10 O4C 0.020 SRM plan-11 C3C 0.020 SRM plan-11 C2C 0.020 SRM plan-11 CAC 0.020 SRM plan-11 C4C 0.020 SRM plan-12 CCC 0.020 SRM plan-12 CBC 0.020 SRM plan-12 O1C 0.020 SRM plan-12 O2C 0.020 SRM plan-13 C4C 0.020 SRM plan-13 CHD 0.020 SRM plan-13 NC 0.020 SRM plan-13 C3C 0.020 SRM plan-14 C1D 0.020 SRM plan-14 CHD 0.020 SRM plan-14 ND 0.020 SRM plan-14 C2D 0.020 SRM plan-14 C3D 0.020 SRM plan-14 C4D 0.020 SRM plan-15 CCD 0.020 SRM plan-15 CBD 0.020 SRM plan-15 O1D 0.020 SRM plan-15 O2D 0.020 SRM plan-16 CED 0.020 SRM plan-16 CDD 0.020 SRM plan-16 O3D 0.020 SRM plan-16 O4D 0.020 # data_comp_PRX # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge PRX O2 O OH1 0.000 PRX HO2 H HOH1 0.000 PRX O1 O OH1 0.000 PRX HO1 H HOH1 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type PRX HO1 n/a O1 START PRX O1 HO1 O2 . PRX O2 O1 HO2 . PRX HO2 O2 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd PRX HO2 O2 coval 0.980 0.020 PRX O1 O2 coval 1.480 0.020 PRX HO1 O1 coval 0.980 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd PRX HO2 O2 O1 106.000 3.000 PRX O2 O1 HO1 106.000 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period PRX var_1 HO1 O1 O2 HO2 110.000 20.000 1 # data_comp_HEM # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge HEM CHA C CR1H 0.030 HEM HHA H HCR1 0.010 HEM C1A C CR5 0.030 HEM C2A C CR5 -0.020 HEM CAA C CH2 -0.010 HEM HAA1 H HCH2 0.025 HEM HAA2 H HCH2 0.025 HEM CBA C CH2 -0.020 HEM HBA1 H HCH2 0.000 HEM HBA2 H HCH2 0.000 HEM CGA C C 0.300 HEM O1A O OC -0.210 HEM O2A O OC -0.210 HEM C3A C CR5 0.020 HEM CMA C CH3 -0.100 HEM HMA1 H HCH3 0.020 HEM HMA2 H HCH3 0.020 HEM HMA3 H HCH3 0.020 HEM C4A C CR5 0.020 HEM NA N NPA -0.180 HEM CHB C CR1H 0.030 HEM HHB H HCR1 0.010 HEM C1B C CR5 0.030 HEM C2B C CR5 0.020 HEM CMB C CH3 -0.100 HEM HMB1 H HCH3 0.020 HEM HMB2 H HCH3 0.020 HEM HMB3 H HCH3 0.020 HEM C3B C CR5 -0.050 HEM CAB C C1 0.020 HEM HAB H HC1 0.010 HEM CBB C C2 -0.050 HEM HBB1 H HC2 0.010 HEM HBB2 H HC2 0.010 HEM C4B C CR5 0.020 HEM NB N NPB -0.180 HEM CHC C CR1H 0.030 HEM HHC H HCR1 0.010 HEM C1C C CR5 0.030 HEM C2C C CR5 0.020 HEM CMC C CH3 -0.100 HEM HMC1 H HCH3 0.020 HEM HMC2 H HCH3 0.020 HEM HMC3 H HCH3 0.020 HEM C3C C CR5 -0.050 HEM CAC C C1 0.020 HEM HAC H HC1 0.010 HEM CBC C C2 -0.050 HEM HBC1 H HC2 0.010 HEM HBC2 H HC2 0.010 HEM C4C C CR5 0.020 HEM NC N NPA -0.180 HEM CHD C CR1H 0.030 HEM HHD H HCR1 0.010 HEM C1D C CR5 0.030 HEM C2D C CR5 0.020 HEM CMD C CH3 -0.100 HEM HMD1 H HCH3 0.020 HEM HMD2 H HCH3 0.020 HEM HMD3 H HCH3 0.020 HEM C3D C CR5 -0.020 HEM CAD C CH2 -0.010 HEM HAD1 H HCH2 0.025 HEM HAD2 H HCH2 0.025 HEM CBD C CH2 -0.020 HEM HBD1 H HCH2 0.000 HEM HBD2 H HCH2 0.000 HEM CGD C C 0.300 HEM O1D O OC -0.210 HEM O2D O OC -0.210 HEM C4D C CR5 0.020 HEM ND N NPB -0.180 HEM FE FE FE 0.240 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type HEM CHA . C1A START HEM HHA CHA . . # HEM HHA n/a CHA START # HEM CHA HHA C1A . HEM C1A CHA C2A . HEM C2A C1A C3A . HEM CAA C2A CBA . HEM HAA1 CAA . . HEM HAA2 CAA . . HEM CBA CAA CGA . HEM HBA1 CBA . . HEM HBA2 CBA . . HEM CGA CBA O2A . HEM O1A CGA . . HEM O2A CGA . . HEM C3A C2A C4A . HEM CMA C3A HMA3 . HEM HMA1 CMA . . HEM HMA2 CMA . . HEM HMA3 CMA . . HEM C4A C3A CHB . HEM NA C4A . . HEM CHB C4A C1B . HEM HHB CHB . . HEM C1B CHB C2B . HEM C2B C1B C3B . HEM CMB C2B HMB3 . HEM HMB1 CMB . . HEM HMB2 CMB . . HEM HMB3 CMB . . HEM C3B C2B C4B . HEM CAB C3B CBB . HEM HAB CAB . . HEM CBB CAB HBB2 . HEM HBB1 CBB . . HEM HBB2 CBB . . HEM C4B C3B CHC . HEM NB C4B . . HEM CHC C4B C1C . HEM HHC CHC . . HEM C1C CHC C2C . HEM C2C C1C C3C . HEM CMC C2C HMC3 . HEM HMC1 CMC . . HEM HMC2 CMC . . HEM HMC3 CMC . . HEM C3C C2C C4C . HEM CAC C3C CBC . HEM HAC CAC . . HEM CBC CAC HBC2 . HEM HBC1 CBC . . HEM HBC2 CBC . . HEM C4C C3C CHD . HEM NC C4C . . HEM CHD C4C C1D . HEM HHD CHD . . HEM C1D CHD C2D . HEM C2D C1D C3D . HEM CMD C2D HMD3 . HEM HMD1 CMD . . HEM HMD2 CMD . . HEM HMD3 CMD . . HEM C3D C2D C4D . HEM CAD C3D CBD . HEM HAD1 CAD . . HEM HAD2 CAD . . HEM CBD CAD CGD . HEM HBD1 CBD . . HEM HBD2 CBD . . HEM CGD CBD O2D . HEM O1D CGD . . HEM O2D CGD . . HEM C4D C3D ND . HEM ND C4D FE . HEM FE ND . END HEM C4D CHA . ADD HEM C1A NA . ADD HEM C1B NB . ADD HEM C1C NC . ADD HEM C1D ND . ADD HEM FE NA . ADD HEM FE NB . ADD HEM FE NC . ADD loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd HEM CHA C1A coval 1.378 0.020 HEM CHA HHA coval 0.980 0.020 HEM C1A C2A coval 1.449 0.020 HEM C1A NA coval 1.384 0.020 HEM C2A CAA coval 1.544 0.020 HEM C2A C3A coval 1.334 0.020 HEM CAA CBA coval 1.525 0.020 HEM CAA HAA1 coval 0.970 0.020 HEM CAA HAA2 coval 0.970 0.020 HEM CBA CGA coval 1.506 0.020 HEM CBA HBA1 coval 0.970 0.020 HEM CBA HBA2 coval 0.970 0.020 HEM CGA O1A coval 1.258 0.020 HEM CGA O2A coval 1.258 0.020 HEM C3A CMA coval 1.544 0.020 HEM C3A C4A coval 1.449 0.020 HEM CMA HMA1 coval 0.980 0.020 HEM CMA HMA2 coval 0.980 0.020 HEM CMA HMA3 coval 0.980 0.020 HEM C4A NA coval 1.384 0.020 HEM C4A CHB coval 1.378 0.020 HEM CHB C1B coval 1.378 0.020 HEM CHB HHB coval 0.980 0.020 HEM C1B C2B coval 1.449 0.020 HEM C1B NB coval 1.384 0.020 HEM C2B CMB coval 1.544 0.020 HEM C2B C3B coval 1.334 0.020 HEM CMB HMB1 coval 0.970 0.020 HEM CMB HMB2 coval 0.970 0.020 HEM CMB HMB3 coval 0.970 0.020 HEM C3B CAB coval 1.544 0.020 HEM C3B C4B coval 1.449 0.020 HEM CAB CBB coval 1.337 0.020 HEM CAB HAB coval 0.960 0.020 HEM CBB HBB1 coval 0.970 0.020 HEM CBB HBB2 coval 0.970 0.020 HEM C4B NB coval 1.384 0.020 HEM C4B CHC coval 1.378 0.020 HEM CHC C1C coval 1.378 0.020 HEM CHC HHC coval 0.980 0.020 HEM C1C C2C coval 1.449 0.020 HEM C1C NC coval 1.384 0.020 HEM C2C CMC coval 1.544 0.020 HEM C2C C3C coval 1.334 0.020 HEM CMC HMC1 coval 0.970 0.020 HEM CMC HMC2 coval 0.970 0.020 HEM CMC HMC3 coval 0.970 0.020 HEM C3C CAC coval 1.544 0.020 HEM C3C C4C coval 1.449 0.020 HEM CAC CBC coval 1.337 0.020 HEM CAC HAC coval 0.960 0.020 HEM CBC HBC1 coval 0.970 0.020 HEM CBC HBC2 coval 0.970 0.020 HEM C4C NC coval 1.384 0.020 HEM C4C CHD coval 1.378 0.020 HEM CHD HHD coval 0.980 0.020 HEM C3D C2D coval 1.544 0.020 HEM C2D CMD coval 1.544 0.020 HEM C2D C1D coval 1.449 0.020 HEM CMD HMD1 coval 0.980 0.020 HEM CMD HMD2 coval 0.980 0.020 HEM CMD HMD3 coval 0.980 0.020 HEM C1D ND coval 1.384 0.020 HEM C1D CHD coval 1.378 0.020 HEM CHA C4D coval 1.378 0.020 HEM C4D C3D coval 1.449 0.020 HEM C4D ND coval 1.384 0.020 HEM C3D CAD coval 1.544 0.020 HEM CAD CBD coval 1.525 0.020 HEM CAD HAD1 coval 0.970 0.020 HEM CAD HAD2 coval 0.970 0.020 HEM CBD CGD coval 1.506 0.020 HEM CBD HBD1 coval 0.970 0.020 HEM CBD HBD2 coval 0.970 0.020 HEM CGD O1D coval 1.258 0.020 HEM CGD O2D coval 1.258 0.020 HEM FE NA metal 2.080 0.070 HEM FE NB metal 2.080 0.070 HEM FE NC metal 2.080 0.070 HEM FE ND metal 2.080 0.070 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd HEM C4D CHA C1A 126.000 3.000 HEM HHA CHA C1A 117.000 3.000 HEM HHA CHA C4D 117.000 3.000 HEM CHA C1A C2A 126.000 3.000 HEM CHA C1A NA 126.000 3.000 HEM C2A C1A NA 108.000 3.000 HEM CHA C4D C3D 126.000 3.000 HEM CHA C4D ND 126.000 3.000 HEM C3D C4D ND 108.000 3.000 HEM C1A C2A CAA 126.000 3.000 HEM CAA C2A C3A 126.000 3.000 HEM C1A C2A C3A 108.000 3.000 HEM C4D C3D CAD 126.000 3.000 HEM CAD C3D C2D 126.000 3.000 HEM C4D C3D C2D 108.000 3.000 HEM C2A CAA CBA 109.500 3.000 HEM C2A CAA HAA1 109.500 3.000 HEM C2A CAA HAA2 109.500 3.000 HEM CBA CAA HAA1 109.500 3.000 HEM CBA CAA HAA2 109.500 3.000 HEM HAA1 CAA HAA2 109.500 3.000 HEM C3D CAD CBD 109.500 3.000 HEM C3D CAD HAD1 109.500 3.000 HEM C3D CAD HAD2 109.500 3.000 HEM CBD CAD HAD1 109.500 3.000 HEM CBD CAD HAD2 109.500 3.000 HEM HAD1 CAD HAD2 109.500 3.000 HEM CAA CBA CGA 109.500 3.000 HEM CAA CBA HBA1 109.500 3.000 HEM CAA CBA HBA2 109.500 3.000 HEM CGA CBA HBA1 109.500 3.000 HEM CGA CBA HBA2 109.500 3.000 HEM HBA1 CBA HBA2 109.500 3.000 HEM CAD CBD CGD 109.500 3.000 HEM CAD CBD HBD1 109.500 3.000 HEM CAD CBD HBD2 109.500 3.000 HEM CGD CBD HBD1 109.500 3.000 HEM CGD CBD HBD2 109.500 3.000 HEM HBD1 CBD HBD2 109.500 3.000 HEM CBA CGA O1A 118.500 3.000 HEM CBA CGA O2A 118.500 3.000 HEM O1A CGA O2A 123.000 3.000 HEM CBD CGD O1D 118.500 3.000 HEM CBD CGD O2D 118.500 3.000 HEM O1D CGD O2D 123.000 3.000 HEM C2A C3A CMA 126.000 3.000 HEM C2A C3A C4A 108.000 3.000 HEM C4A C3A CMA 126.000 3.000 HEM C3D C2D CMD 126.000 3.000 HEM C3D C2D C1D 108.000 3.000 HEM C1D C2D CMD 126.000 3.000 HEM C3A CMA HMA1 109.500 3.000 HEM C3A CMA HMA2 109.500 3.000 HEM C3A CMA HMA3 109.500 3.000 HEM HMA1 CMA HMA2 109.500 3.000 HEM HMA1 CMA HMA3 109.500 3.000 HEM HMA2 CMA HMA3 109.500 3.000 HEM C2D CMD HMD1 109.500 3.000 HEM C2D CMD HMD2 109.500 3.000 HEM C2D CMD HMD3 109.500 3.000 HEM HMD1 CMD HMD2 109.500 3.000 HEM HMD1 CMD HMD3 109.500 3.000 HEM HMD2 CMD HMD3 109.500 3.000 HEM C3A C4A CHB 126.000 3.000 HEM C3A C4A NA 108.000 3.000 HEM NA C4A CHB 126.000 3.000 HEM C2D C1D CHD 126.000 3.000 HEM C2D C1D ND 108.000 3.000 HEM ND C1D CHD 126.000 3.000 HEM C1A NA C4A 108.000 3.000 HEM C1A NA FE 126.000 10.000 HEM FE NA C4A 126.000 10.000 HEM C4D ND FE 126.000 10.000 HEM FE ND C1D 126.000 10.000 HEM C4D ND C1D 108.000 3.000 HEM C4A CHB C1B 126.000 3.000 HEM HHB CHB C1B 117.000 3.000 HEM HHB CHB C4A 117.000 3.000 HEM C4C CHD C1D 126.000 3.000 HEM HHD CHD C1D 117.000 3.000 HEM HHD CHD C4C 117.000 3.000 HEM CHB C1B C2B 126.000 3.000 HEM CHB C1B NB 126.000 3.000 HEM C2B C1B NB 108.000 3.000 HEM CHC C1C C2C 126.000 3.000 HEM CHC C1C NC 126.000 3.000 HEM C2C C1C NC 108.000 3.000 HEM C1B C2B CMB 126.000 3.000 HEM CMB C2B C3B 126.000 3.000 HEM C1B C2B C3B 108.000 3.000 HEM C1C C2C CMC 126.000 3.000 HEM CMC C2C C3C 126.000 3.000 HEM C1C C2C C3C 108.000 3.000 HEM C2B CMB HMB1 109.500 3.000 HEM C2B CMB HMB2 109.500 3.000 HEM C2B CMB HMB3 109.500 3.000 HEM HMB1 CMB HMB2 109.500 3.000 HEM HMB1 CMB HMB3 109.500 3.000 HEM HMB2 CMB HMB3 109.500 3.000 HEM C2C CMC HMC1 109.500 3.000 HEM C2C CMC HMC2 109.500 3.000 HEM C2C CMC HMC3 109.500 3.000 HEM HMC1 CMC HMC2 109.500 3.000 HEM HMC1 CMC HMC3 109.500 3.000 HEM HMC2 CMC HMC3 109.500 3.000 HEM C2B C3B CAB 126.000 3.000 HEM C4B C3B CAB 126.000 3.000 HEM C4B C3B C2B 108.000 3.000 HEM C2C C3C CAC 126.000 3.000 HEM C4C C3C CAC 126.000 3.000 HEM C4C C3C C2C 108.000 3.000 HEM C3B CAB CBB 120.000 3.000 HEM C3B CAB HAB 120.000 3.000 HEM HAB CAB CBB 120.000 3.000 HEM CAB CBB HBB1 120.000 3.000 HEM CAB CBB HBB2 120.000 3.000 HEM HBB1 CBB HBB2 120.000 3.000 HEM C3C CAC CBC 120.000 3.000 HEM C3C CAC HAC 120.000 3.000 HEM HAC CAC CBC 120.000 3.000 HEM CAC CBC HBC1 120.000 3.000 HEM CAC CBC HBC2 120.000 3.000 HEM HBC1 CBC HBC2 120.000 3.000 HEM C3B C4B CHC 126.000 3.000 HEM CHC C4B NB 126.000 3.000 HEM NB C4B C3B 108.000 3.000 HEM C3C C4C CHD 126.000 3.000 HEM CHD C4C NC 126.000 3.000 HEM NC C4C C3C 108.000 3.000 HEM C4B NB C1B 108.000 3.000 HEM C4B CHC C1C 126.000 3.000 HEM HHC CHC C1C 117.000 3.000 HEM HHC CHC C4B 117.000 3.000 HEM C4C NC C1C 108.000 3.000 HEM C4B NB FE 126.000 10.000 HEM FE NB C1B 126.000 10.000 HEM C4C NC FE 126.000 10.000 HEM FE NC C1C 126.000 10.000 HEM NA FE NB 90.000 10.000 HEM NA FE ND 90.000 10.000 HEM NB FE NC 90.000 10.000 HEM NC FE ND 90.000 10.000 HEM NB FE ND 180.000 10.000 HEM NA FE NC 180.000 10.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period HEM CONST_20 HHA CHA C1A C2A 0.000 0.000 0 HEM CONST_01 CHA C1A C2A C3A 180.000 0.000 0 HEM chi1 C1A C2A CAA CBA 180.000 20.000 2 HEM chi2 C2A CAA CBA CGA 180.000 20.000 2 HEM chi3 CAA CBA CGA O2A 180.000 20.000 2 HEM CONST_02 C1A C2A C3A C4A 0.000 0.000 0 HEM hh1 C2A C3A CMA HMA3 60.000 20.000 3 HEM CONST_03 C2A C3A C4A CHB 180.000 0.000 0 HEM CONST_04 C3A C4A CHB C1B 180.000 0.000 0 HEM CONST_05 C4A CHB C1B C2B 180.000 0.000 0 HEM CONST_06 CHB C1B C2B C3B 180.000 0.000 0 HEM hh2 C1B C2B CMB HMB3 60.000 20.000 3 HEM CONST_07 C1B C2B C3B C4B 0.000 0.000 0 HEM chi4 C2B C3B CAB CBB 180.000 10.000 2 HEM hh3 C3B CAB CBB HBB2 0.000 20.000 2 HEM CONST_08 C2B C3B C4B CHC 180.000 0.000 0 HEM CONST_09 C3B C4B CHC C1C 180.000 0.000 0 HEM CONST_10 C4B CHC C1C C2C 180.000 0.000 0 HEM CONST_11 CHC C1C C2C C3C 180.000 0.000 0 HEM hh4 C1C C2C CMC HMC3 60.000 20.000 3 HEM CONST_12 C1C C2C C3C C4C 0.000 0.000 0 HEM chi5 C2C C3C CAC CBC 180.000 10.000 2 HEM hh5 C3C CAC CBC HBC2 0.000 20.000 2 HEM CONST_13 C2C C3C C4C CHD 180.000 0.000 0 HEM CONST_14 C3C C4C CHD C1D 180.000 0.000 0 HEM CONST_15 C4C CHD C1D C2D 180.000 0.000 0 HEM CONST_16 CHD C1D C2D C3D 180.000 0.000 0 HEM hh6 C1D C2D CMD HMD3 60.000 20.000 3 HEM CONST_17 C1D C2D C3D C4D 0.000 0.000 0 HEM chi6 C2D C3D CAD CBD 180.000 20.000 2 HEM chi7 C3D CAD CBD CGD 180.000 20.000 2 HEM chi8 CAD CBD CGD O2D 180.000 20.000 2 HEM CONST_18 C2D C3D C4D ND 0.000 0.000 0 HEM CONST_19 C3D C4D ND FE 180.000 0.000 0 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd HEM A C1A 0.020 HEM A NA 0.020 HEM A C4A 0.020 HEM A C3A 0.020 HEM A CMA 0.020 HEM A C2A 0.020 HEM A CAA 0.020 HEM A CHA 0.020 HEM A CHB 0.020 HEM B C1B 0.020 HEM B NB 0.020 HEM B C4B 0.020 HEM B C3B 0.020 HEM B CMB 0.020 HEM B C2B 0.020 HEM B CAB 0.020 HEM B CHB 0.020 HEM B CHC 0.020 HEM C C1C 0.020 HEM C NC 0.020 HEM C C4C 0.020 HEM C C3C 0.020 HEM C CMC 0.020 HEM C C2B 0.020 HEM C CAC 0.020 HEM C CHC 0.020 HEM C CHD 0.020 HEM D C1D 0.020 HEM D ND 0.020 HEM D C4D 0.020 HEM D C3D 0.020 HEM D CMD 0.020 HEM D C2D 0.020 HEM D CAD 0.020 HEM D CHD 0.020 HEM D CHA 0.020 HEM plan1 CBD 0.020 HEM plan1 CGD 0.020 HEM plan1 O1D 0.020 HEM plan1 O2D 0.020 HEM plan2 CBA 0.020 HEM plan2 CGA 0.020 HEM plan2 O1A 0.020 HEM plan2 O2A 0.020 # data_comp_AZI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge AZI N1 N NS 0.000 AZI N2 N NS 0.000 AZI N3 N NS 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type AZI N1 n/a N2 START AZI N2 N1 N3 . AZI N3 N2 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd AZI N2 N1 coval 1.160 0.020 AZI N3 N2 coval 1.160 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd AZI N1 N2 N3 180.000 3.000 # data_comp_VO4 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge VO4 O1 O O 0.000 VO4 V V V 0.000 VO4 O4 O O 0.000 VO4 O3 O O 0.000 VO4 O2 O O 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type VO4 O1 n/a V START VO4 V O1 O2 . VO4 O4 V . . VO4 O3 V . . VO4 O2 V . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd VO4 V O1 coval 1.480 0.020 VO4 O2 V coval 1.480 0.020 VO4 O3 V coval 1.480 0.020 VO4 O4 V coval 1.480 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd VO4 O1 V O4 119.900 3.000 VO4 O1 V O3 119.900 3.000 VO4 O1 V O2 119.900 3.000 VO4 O4 V O3 119.900 3.000 VO4 O3 V O2 119.900 3.000 # data_comp_WO4 # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge WO4 O1 O O 0.000 WO4 W W W 0.000 WO4 O4 O O 0.000 WO4 O3 O O 0.000 WO4 O2 O O 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type WO4 O1 n/a W START WO4 W O1 O2 . WO4 O4 W . . WO4 O3 W . . WO4 O2 W . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd WO4 W O1 coval 1.520 0.020 WO4 O2 W coval 1.520 0.020 WO4 O3 W coval 1.520 0.020 WO4 O4 W coval 1.520 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd WO4 O1 W O4 109.500 3.000 WO4 O1 W O3 109.500 3.000 WO4 O1 W O2 109.500 3.000 WO4 O4 W O3 109.500 3.000 WO4 O3 W O2 109.500 3.000 # data_comp_MOH # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge MOH CH3 C CH3 0.000 MOH HH31 H HCH3 0.000 MOH HH32 H HCH3 0.000 MOH HH33 H HCH3 0.000 MOH OH O OH1 0.000 MOH HOH H HOH1 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type MOH CH3 n/a OH START MOH HH31 CH3 . . MOH HH32 CH3 . . MOH HH33 CH3 . . MOH OH CH3 HOH . MOH HOH OH . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd MOH OH CH3 coval 1.450 0.020 MOH HH31 CH3 coval 1.090 0.020 MOH HH32 CH3 coval 1.090 0.020 MOH HH33 CH3 coval 1.090 0.020 MOH HOH OH coval 0.980 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd MOH HH31 CH3 HH32 109.470 3.000 MOH HH32 CH3 HH33 109.470 3.000 MOH HH33 CH3 OH 109.470 3.000 MOH CH3 OH HOH 109.470 3.000 # data_comp_ACN # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge ACN CM1 C CH3 0.000 ACN HM11 H HCH3 0.000 ACN HM12 H HCH3 0.000 ACN HM13 H HCH3 0.000 ACN C C C 0.000 ACN O O O 0.000 ACN CM2 C CH3 0.000 ACN HM21 H HCH3 0.000 ACN HM22 H HCH3 0.000 ACN HM23 H HCH3 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type ACN CM1 n/a C START ACN HM11 CM1 . . ACN HM12 CM1 . . ACN HM13 CM1 . . ACN C CM1 CM2 . ACN O C . . ACN CM2 C HM23 . ACN HM21 CM2 . . ACN HM22 CM2 . . ACN HM23 CM2 . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd ACN C CM1 coval 1.500 0.020 ACN O C coval 1.230 0.020 ACN CM2 C coval 1.500 0.020 ACN HM11 CM1 coval 1.090 0.020 ACN HM12 CM1 coval 1.090 0.020 ACN HM13 CM1 coval 1.090 0.020 ACN HM21 CM2 coval 1.090 0.020 ACN HM22 CM2 coval 1.090 0.020 ACN HM23 CM2 coval 1.090 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd ACN HM11 CM1 HM12 109.470 3.000 ACN HM12 CM1 HM13 109.470 3.000 ACN HM13 CM1 C 109.470 3.000 ACN CM1 C O 123.000 3.000 ACN CM1 C CM2 109.470 3.000 ACN O C CM2 123.000 3.000 ACN C CM2 HM21 109.470 3.000 ACN C CM2 HM22 109.470 3.000 ACN C CM2 HM23 109.470 3.000 ACN HM21 CM2 HM22 109.470 3.000 ACN HM22 CM2 HM23 109.470 3.000 loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period ACN var_1 CM1 C CM2 HM23 0.000 20.000 1 # data_comp_FEO # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.partial_charge FEO FE1 F FE 0.000 FEO O O O 0.000 FEO FE2 F FE 0.000 loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type FEO FE1 n/a O START FEO O FE1 FE2 . FEO FE2 O . END loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd FEO O FE1 coval 1.800 0.020 FEO FE2 O coval 1.800 0.020 loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd FEO FE1 O FE2 118.000 3.000 # ------------------------------------------------------ # ------------------------------------------------------