# 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 PAA PAA '(N-METHYLPYRIDYL)ACETIC ACID ' non-polymer 21 11 M # data_comp_PAA # 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 PAA CM C . 0.000 PAA N1 N . 1.000 PAA C2 C . 0.000 PAA C3 C . 0.000 PAA C4 C . 0.000 PAA C5 C . 0.000 PAA C6 C . 0.000 PAA 'C2'' C . 0.000 PAA 'C1'' C . 0.000 PAA 'O1'' O . 0.000 PAA 'O2'' O . 0.000 PAA HM1 H . 0.000 PAA HM2 H . 0.000 PAA HM3 H . 0.000 PAA H2 H . 0.000 PAA H3 H . 0.000 PAA H5 H . 0.000 PAA H6 H . 0.000 PAA 'H2'1' H . 0.000 PAA 'H2'2' H . 0.000 PAA HO2 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 PAA CM N1 single PAA CM HM1 single PAA CM HM2 single PAA CM HM3 single PAA N1 C2 single PAA N1 C6 double PAA C2 C3 double PAA C2 H2 single PAA C3 C4 single PAA C3 H3 single PAA C4 C5 double PAA C4 'C2'' single PAA C5 C6 single PAA C5 H5 single PAA C6 H6 single PAA 'C2'' 'C1'' single PAA 'C2'' 'H2'1' single PAA 'C2'' 'H2'2' single PAA 'C1'' 'O1'' double PAA 'C1'' 'O2'' single PAA 'O2'' HO2 single