# 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 ADP . 'ADENOSINE-5*-DIPHOSPHATE ' non-polymer 42 27 . # 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