# 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 PYR . 'PYRUVIC ACID ' non-polymer 10 6 . # data_comp_PYR # 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 PYR O3 O O 0.000 PYR C2 C C 0.000 PYR C3 C CH3 0.000 PYR H33 H HCH3 0.000 PYR H32 H HCH3 0.000 PYR H31 H HCH3 0.000 PYR C1 C C 0.000 PYR O1 O O 0.000 PYR O2 O OH1 0.000 PYR HO2 H HOH1 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 PYR O3 n/a C2 START PYR C2 O3 C1 . PYR C3 C2 H31 . PYR H33 C3 . . PYR H32 C3 . . PYR H31 C3 . . PYR C1 C2 O2 . PYR O1 C1 . . PYR O2 C1 HO2 . PYR HO2 O2 . 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 PYR C2 O3 coval 1.310 0.020 PYR C3 C2 coval 1.500 0.020 PYR H33 C3 coval 1.090 0.020 PYR H32 C3 coval 1.090 0.020 PYR H31 C3 coval 1.090 0.020 PYR C1 C2 coval 1.390 0.020 PYR O1 C1 coval 1.310 0.020 PYR O2 C1 coval 1.310 0.020 PYR HO2 O2 coval 0.980 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 PYR O3 C2 C3 120.000 3.000 PYR O3 C2 C1 120.000 3.000 PYR C3 C2 C1 120.000 3.000 PYR C2 C3 H33 109.470 3.000 PYR C2 C3 H32 109.470 3.000 PYR C2 C3 H31 109.470 3.000 PYR H33 C3 H32 109.470 3.000 PYR H33 C3 H31 109.470 3.000 PYR H32 C3 H31 109.470 3.000 PYR C2 C1 O1 120.000 3.000 PYR C2 C1 O2 120.000 3.000 PYR O1 C1 O2 120.000 3.000 PYR C1 O2 HO2 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 PYR var_1 O3 C2 C3 H31 -94.204 20.000 1 PYR var_2 O3 C2 C1 O2 18.597 20.000 1 PYR var_3 C2 C1 O2 HO2 0.000 20.000 1 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 PYR plan-1 C1 0.020 PYR plan-1 O1 0.020 PYR plan-1 O2 0.020 PYR plan-1 C2 0.020 PYR plan-2 C2 0.020 PYR plan-2 C1 0.020 PYR plan-2 O3 0.020 PYR plan-2 C3 0.020