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 DRG DRG 'DRG ' non-polymer 16 8 . # # --------------- # data_comp_DRG # 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 DRG CAB C CH3 0.094 DRG HAC H HCH3 0.014 DRG HAD H HCH3 0.013 DRG HAE H HCH3 0.013 DRG OAF O O2 -0.092 DRG CAH C C 0.233 DRG OAC O O -0.406 DRG CAG C C 0.004 DRG CAA C C2 0.033 DRG HAB H HC2 0.013 DRG HAA H HC2 0.013 DRG CAE C CH2 0.096 DRG HAF H HCH2 0.013 DRG HAG H HCH2 0.013 DRG OAD O OH1 -0.098 DRG HAH H HOH1 0.044 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 DRG CAB n/a OAF START DRG HAC CAB . . DRG HAD CAB . . DRG HAE CAB . . DRG OAF CAB CAH . DRG CAH OAF CAG . DRG OAC CAH . . DRG CAG CAH CAE . DRG CAA CAG HAA . DRG HAB CAA . . DRG HAA CAA . . DRG CAE CAG OAD . DRG HAF CAE . . DRG HAG CAE . . DRG OAD CAE HAH . DRG HAH OAD . 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 DRG CAB HAC single 1.090 0.029 DRG CAB HAD single 1.090 0.029 DRG CAB HAE single 1.090 0.029 DRG OAF CAB single 1.430 0.025 DRG CAH OAF single 1.360 0.022 DRG CAH OAC double 1.230 0.017 DRG CAH CAG single 1.530 0.025 DRG CAG CAA double 1.530 0.025 DRG CAG CAE single 1.530 0.025 DRG CAA HAB single 1.090 0.029 DRG CAA HAA single 1.090 0.029 DRG CAE HAF single 1.090 0.029 DRG CAE HAG single 1.090 0.029 DRG CAE OAD single 1.430 0.025 DRG OAD HAH single 1.000 0.027 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 DRG HAC CAB HAD 109.500 3.333 DRG HAC CAB HAE 109.500 3.333 DRG HAC CAB OAF 109.500 3.333 DRG HAD CAB HAE 109.500 3.333 DRG HAD CAB OAF 109.500 3.333 DRG HAE CAB OAF 109.500 3.333 DRG CAB OAF CAH 109.500 3.717 DRG OAF CAH OAC 124.000 2.502 DRG OAF CAH CAG 115.000 2.505 DRG OAC CAH CAG 121.000 2.494 DRG CAH CAG CAA 115.000 2.505 DRG CAH CAG CAE 115.000 2.505 DRG CAA CAG CAE 115.000 2.505 DRG CAG CAA HAB 115.000 2.505 DRG CAG CAA HAA 115.000 2.505 DRG HAB CAA HAA 120.000 2.989 DRG CAG CAE HAF 109.500 3.333 DRG CAG CAE HAG 109.500 3.333 DRG CAG CAE OAD 109.500 2.717 DRG HAF CAE HAG 109.500 3.333 DRG HAF CAE OAD 109.500 3.333 DRG HAG CAE OAD 109.500 3.333 DRG CAE OAD HAH 109.500 3.139 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 DRG var_001 HAC CAB OAF CAH 60.000 4.440 3 DRG var_002 CAG CAH OAF CAB 60.000 4.440 3 DRG CONST_001 CAE CAG CAH OAF 180.000 0.714 2 DRG CONST_002 HAA CAA CAG CAH 180.000 0.714 2 DRG var_003 OAD CAE CAG CAH 30.000 16.736 6 DRG var_004 CAG CAE OAD HAH 60.000 13.289 3 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 DRG chir_001 CAB HAC HAE HAD positiv DRG chir_002 CAE CAG HAG HAF 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 DRG plan-01 OAF 0.030 DRG plan-01 CAH 0.030 DRG plan-01 OAC 0.030 DRG plan-01 CAG 0.030 DRG plan-01 CAA 0.030 DRG plan-01 HAB 0.030 DRG plan-01 HAA 0.030 DRG plan-01 CAE 0.030 # # --------------- # -- Yuri Pompeu