# 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 PEA PEA '2-PHENYLETHYLAMINE ' non-polymer 21 9 M # data_comp_PEA # 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 PEA 'C1'' C . 0.000 PEA 'C6'' C . 0.000 PEA 'C5'' C . 0.000 PEA 'C4'' C . 0.000 PEA 'C3'' C . 0.000 PEA 'C2'' C . 0.000 PEA C2 C . 0.000 PEA C1 C . 0.000 PEA N N . 1.000 PEA 'H6'' H . 0.000 PEA 'H5'' H . 0.000 PEA 'H4'' H . 0.000 PEA 'H3'' H . 0.000 PEA 'H2'' H . 0.000 PEA H21 H . 0.000 PEA H22 H . 0.000 PEA H11 H . 0.000 PEA H12 H . 0.000 PEA HN1 H . 0.000 PEA HN2 H . 0.000 PEA HN3 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 PEA 'C1'' 'C6'' double PEA 'C1'' 'C2'' single PEA 'C1'' C2 single PEA 'C6'' 'C5'' single PEA 'C6'' 'H6'' single PEA 'C5'' 'C4'' double PEA 'C5'' 'H5'' single PEA 'C4'' 'C3'' single PEA 'C4'' 'H4'' single PEA 'C3'' 'C2'' double PEA 'C3'' 'H3'' single PEA 'C2'' 'H2'' single PEA C2 C1 single PEA C2 H21 single PEA C2 H22 single PEA C1 N single PEA C1 H11 single PEA C1 H12 single PEA N HN1 single PEA N HN2 single PEA N HN3 single