# 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 DM1 . 'DAUNOMYCIN ' non-polymer 67 38 . # 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