# 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 NPO NPO 'P-NITROPHENOL ' non-polymer 15 10 M # data_comp_NPO # 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 NPO C1 C . 0.000 NPO C2 C . 0.000 NPO C3 C . 0.000 NPO C4 C . 0.000 NPO C5 C . 0.000 NPO C6 C . 0.000 NPO OH O . 0.000 NPO N1 N . 0.000 NPO O2 O . 0.000 NPO O3 O . 0.000 NPO H2 H . 0.000 NPO H3 H . 0.000 NPO H5 H . 0.000 NPO H6 H . 0.000 NPO HO 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 NPO C1 C2 double NPO C1 C6 single NPO C1 N1 single NPO C2 C3 single NPO C2 H2 single NPO C3 C4 double NPO C3 H3 single NPO C4 C5 single NPO C4 OH single NPO C5 C6 double NPO C5 H5 single NPO C6 H6 single NPO OH HO single NPO N1 O2 double NPO N1 O3 double