# 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 PPY PPY '3-PHENYLPYRUVIC ACID ' non-polymer 20 12 M # data_comp_PPY # 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 PPY C1 C . 0.000 PPY O1 O . 0.000 PPY O2 O . 0.000 PPY C2 C . 0.000 PPY O3 O . 0.000 PPY C3 C . 0.000 PPY 'C1'' C . 0.000 PPY 'C2'' C . 0.000 PPY 'C3'' C . 0.000 PPY 'C4'' C . 0.000 PPY 'C5'' C . 0.000 PPY 'C6'' C . 0.000 PPY HO2 H . 0.000 PPY H31 H . 0.000 PPY H32 H . 0.000 PPY 'H2'' H . 0.000 PPY 'H3'' H . 0.000 PPY 'H4'' H . 0.000 PPY 'H5'' H . 0.000 PPY 'H6'' H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type PPY C1 C2 single PPY C1 O1 double PPY C1 O2 single PPY O2 HO2 single PPY C2 C3 single PPY C2 O3 double PPY C3 'C1'' single PPY C3 H31 single PPY C3 H32 single PPY 'C1'' 'C2'' double PPY 'C1'' 'C6'' single PPY 'C2'' 'C3'' single PPY 'C2'' 'H2'' single PPY 'C3'' 'C4'' double PPY 'C3'' 'H3'' single PPY 'C4'' 'C5'' single PPY 'C4'' 'H4'' single PPY 'C5'' 'C6'' double PPY 'C5'' 'H5'' single PPY 'C6'' 'H6'' single