# 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 . non-polymer 21 10 . # 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.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z DRG C1 C CH3 0 -1.994 -1.321 0.404 DRG N1 N N 0 -1.447 -0.022 0.065 DRG C2 C CH3 0 -2.364 0.990 -0.423 DRG C3 C CR6 0 -0.108 0.243 0.205 DRG C4 C CR16 0 0.340 1.398 0.878 DRG C5 C CR16 0 1.689 1.626 0.996 DRG N2 N NRD6 0 2.625 0.792 0.497 DRG C6 C CR6 0 2.215 -0.336 -0.160 DRG N3 N NH2 0 3.181 -1.153 -0.649 DRG C7 C CR16 0 0.855 -0.640 -0.324 DRG H1 H H 0 -1.464 -1.729 1.108 DRG H2 H H 0 -1.980 -1.894 -0.380 DRG H3 H H 0 -2.910 -1.222 0.711 DRG H4 H H 0 -1.898 1.596 -1.023 DRG H5 H H 0 -2.722 1.493 0.326 DRG H6 H H 0 -3.095 0.566 -0.903 DRG H7 H H 0 -0.278 2.006 1.242 DRG H8 H H 0 1.977 2.402 1.449 DRG H9 H H 0 3.920 -0.810 -0.976 DRG H10 H H 0 3.064 -2.022 -0.636 DRG H11 H H 0 0.585 -1.421 -0.779 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.aromatic _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd DRG C1 N1 SINGLE n 1.447 0.0119 DRG N1 C2 SINGLE n 1.447 0.0119 DRG N1 C3 SINGLE n 1.367 0.0113 DRG C3 C4 DOUBLE y 1.407 0.0100 DRG C4 C5 SINGLE y 1.369 0.0100 DRG C5 N2 DOUBLE y 1.343 0.0100 DRG N2 C6 SINGLE y 1.350 0.0190 DRG C6 N3 SINGLE n 1.356 0.0167 DRG C6 C7 DOUBLE y 1.397 0.0170 DRG C3 C7 SINGLE y 1.408 0.0109 DRG C1 H1 SINGLE n 0.971 0.0181 DRG C1 H2 SINGLE n 0.971 0.0181 DRG C1 H3 SINGLE n 0.971 0.0181 DRG C2 H4 SINGLE n 0.971 0.0181 DRG C2 H5 SINGLE n 0.971 0.0181 DRG C2 H6 SINGLE n 0.971 0.0181 DRG C4 H7 SINGLE n 0.940 0.0166 DRG C5 H8 SINGLE n 0.944 0.0200 DRG N3 H9 SINGLE n 0.877 0.0200 DRG N3 H10 SINGLE n 0.877 0.0200 DRG C7 H11 SINGLE n 0.943 0.0168 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 N1 C1 H1 109.662 1.50 DRG N1 C1 H2 109.662 1.50 DRG N1 C1 H3 109.662 1.50 DRG H1 C1 H2 109.352 1.56 DRG H1 C1 H3 109.352 1.56 DRG H2 C1 H3 109.352 1.56 DRG C1 N1 C2 117.963 1.50 DRG C1 N1 C3 121.018 1.50 DRG C2 N1 C3 121.018 1.50 DRG N1 C2 H4 109.662 1.50 DRG N1 C2 H5 109.662 1.50 DRG N1 C2 H6 109.662 1.50 DRG H4 C2 H5 109.352 1.56 DRG H4 C2 H6 109.352 1.56 DRG H5 C2 H6 109.352 1.56 DRG N1 C3 C4 120.428 1.50 DRG N1 C3 C7 119.711 1.50 DRG C4 C3 C7 119.861 2.01 DRG C3 C4 C5 119.328 1.50 DRG C3 C4 H7 120.267 1.50 DRG C5 C4 H7 120.406 1.50 DRG C4 C5 N2 122.428 1.50 DRG C4 C5 H8 118.884 1.50 DRG N2 C5 H8 118.687 1.50 DRG C5 N2 C6 117.195 1.50 DRG N2 C6 N3 117.132 1.95 DRG N2 C6 C7 121.639 1.50 DRG N3 C6 C7 121.228 1.50 DRG C6 N3 H9 119.818 1.59 DRG C6 N3 H10 119.818 1.59 DRG H9 N3 H10 120.363 1.85 DRG C6 C7 C3 119.549 1.50 DRG C6 C7 H11 120.656 1.50 DRG C3 C7 H11 119.795 1.50 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 sp2_sp3_1 C2 N1 C1 H1 0.000 10.00 6 DRG sp2_sp3_7 C1 N1 C2 H4 0.000 10.00 6 DRG sp2_sp2_1 C4 C3 N1 C1 180.000 10.00 2 DRG const_sp2_sp2_3 N1 C3 C4 C5 180.000 10.00 2 DRG const_19 N1 C3 C7 C6 180.000 10.00 2 DRG const_sp2_sp2_5 C3 C4 C5 N2 0.000 10.00 2 DRG const_sp2_sp2_9 C4 C5 N2 C6 0.000 10.00 2 DRG const_12 N3 C6 N2 C5 180.000 10.00 2 DRG sp2_sp2_7 N2 C6 N3 H9 0.000 10.00 2 DRG const_15 N3 C6 C7 C3 180.000 10.00 2 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-1 C3 0.020 DRG plan-1 C4 0.020 DRG plan-1 C5 0.020 DRG plan-1 C6 0.020 DRG plan-1 C7 0.020 DRG plan-1 H11 0.020 DRG plan-1 H7 0.020 DRG plan-1 H8 0.020 DRG plan-1 N1 0.020 DRG plan-1 N2 0.020 DRG plan-1 N3 0.020 DRG plan-2 C1 0.020 DRG plan-2 C2 0.020 DRG plan-2 C3 0.020 DRG plan-2 N1 0.020 DRG plan-3 C6 0.020 DRG plan-3 H10 0.020 DRG plan-3 H9 0.020 DRG plan-3 N3 0.020 loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor DRG ? acedrg 217 "dictionary generator" DRG ? acedrg_database 11 "data source" DRG ? rdkit 2017.03.2 "Chemoinformatics tool" DRG ? refmac5 5.8.0267 "optimization tool"