# 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 7WA 7WA . non-polymer 17 10 . # data_comp_7WA # 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 7WA N1 N NH2 0 -1.648 -1.996 -0.314 7WA C1 C CR6 0 -1.064 -0.769 -0.122 7WA C2 C CR16 0 -1.862 0.363 0.048 7WA C3 C CR16 0 -1.281 1.632 0.246 7WA C4 C CR16 0 0.088 1.816 0.280 7WA C5 C CR56 0 0.890 0.694 0.112 7WA N2 N NR5 0 2.256 0.536 0.094 7WA C6 C CR15 0 2.490 -0.771 -0.106 7WA N3 N NRD5 0 1.401 -1.495 -0.222 7WA C7 C CR56 0 0.358 -0.587 -0.088 7WA H1 H H 0 -2.507 -2.109 -0.135 7WA H2 H H 0 -1.163 -2.671 -0.615 7WA H3 H H 0 -2.804 0.277 0.030 7WA H4 H H 0 -1.848 2.381 0.358 7WA H5 H H 0 0.460 2.665 0.413 7WA H6 H H 0 2.847 1.153 0.192 7WA H7 H H 0 3.352 -1.132 -0.157 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 7WA N1 C1 SINGLE n 1.370 0.0200 7WA C1 C2 DOUBLE y 1.391 0.0150 7WA C2 C3 SINGLE y 1.408 0.0100 7WA C3 C4 DOUBLE y 1.378 0.0100 7WA C4 C5 SINGLE y 1.384 0.0100 7WA C5 N2 SINGLE y 1.375 0.0112 7WA N2 C6 SINGLE y 1.342 0.0108 7WA C6 N3 DOUBLE y 1.313 0.0100 7WA N3 C7 SINGLE y 1.390 0.0100 7WA C1 C7 SINGLE y 1.422 0.0200 7WA C5 C7 DOUBLE y 1.397 0.0100 7WA N1 H1 SINGLE n 0.884 0.0200 7WA N1 H2 SINGLE n 0.884 0.0200 7WA C2 H3 SINGLE n 0.946 0.0197 7WA C3 H4 SINGLE n 0.946 0.0200 7WA C4 H5 SINGLE n 0.936 0.0156 7WA N2 H6 SINGLE n 0.860 0.0100 7WA C6 H7 SINGLE n 0.936 0.0200 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 7WA C1 N1 H1 119.816 2.26 7WA C1 N1 H2 119.816 2.26 7WA H1 N1 H2 120.368 2.83 7WA N1 C1 C2 119.521 1.50 7WA N1 C1 C7 122.418 1.50 7WA C2 C1 C7 118.061 2.21 7WA C1 C2 C3 121.382 1.50 7WA C1 C2 H3 119.283 1.50 7WA C3 C2 H3 119.336 1.50 7WA C2 C3 C4 122.233 1.50 7WA C2 C3 H4 118.807 1.50 7WA C4 C3 H4 118.960 1.50 7WA C3 C4 C5 116.857 1.50 7WA C3 C4 H5 121.502 1.50 7WA C5 C4 H5 121.642 1.50 7WA C4 C5 N2 132.197 1.50 7WA C4 C5 C7 121.968 1.50 7WA N2 C5 C7 105.836 1.50 7WA C5 N2 C6 106.480 1.50 7WA C5 N2 H6 126.804 1.50 7WA C6 N2 H6 126.717 2.71 7WA N2 C6 N3 113.767 1.50 7WA N2 C6 H7 123.101 1.50 7WA N3 C6 H7 123.133 1.50 7WA C6 N3 C7 104.713 1.50 7WA N3 C7 C1 131.296 1.87 7WA N3 C7 C5 109.204 1.50 7WA C1 C7 C5 119.500 2.25 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 7WA sp2_sp2_1 C2 C1 N1 H1 180.000 10.00 2 7WA const_sp2_sp2_3 N1 C1 C2 C3 180.000 10.00 2 7WA const_36 N1 C1 C7 N3 0.000 10.00 2 7WA const_sp2_sp2_5 C1 C2 C3 C4 0.000 10.00 2 7WA const_sp2_sp2_9 C2 C3 C4 C5 0.000 10.00 2 7WA const_14 C3 C4 C5 N2 180.000 10.00 2 7WA const_23 C4 C5 N2 C6 180.000 10.00 2 7WA const_18 C4 C5 C7 N3 180.000 10.00 2 7WA const_25 N3 C6 N2 C5 0.000 10.00 2 7WA const_29 N2 C6 N3 C7 0.000 10.00 2 7WA const_32 C1 C7 N3 C6 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 7WA plan-1 C1 0.020 7WA plan-1 C2 0.020 7WA plan-1 C3 0.020 7WA plan-1 C4 0.020 7WA plan-1 C5 0.020 7WA plan-1 C6 0.020 7WA plan-1 C7 0.020 7WA plan-1 H3 0.020 7WA plan-1 H4 0.020 7WA plan-1 H5 0.020 7WA plan-1 H6 0.020 7WA plan-1 H7 0.020 7WA plan-1 N1 0.020 7WA plan-1 N2 0.020 7WA plan-1 N3 0.020 7WA plan-2 C1 0.020 7WA plan-2 H1 0.020 7WA plan-2 H2 0.020 7WA plan-2 N1 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 7WA ? ace7WA 217 "dictionary generator" 7WA ? ace7WA_database 11 "data source" 7WA ? rdkit 2017.03.2 "Chemoinformatics tool" 7WA ? refmac5 5.8.0267 "optimization tool"