# 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 NOX NOX 'N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIP' non-polymer 50 24 M # data_comp_NOX # 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 NOX N1 N . 1.000 NOX C2 C . 0.000 NOX C3 C . 0.000 NOX C4 C . 0.000 NOX C5 C . 0.000 NOX C6 C . 0.000 NOX O7 O . -1.000 NOX C8 C . 0.000 NOX C9 C . 0.000 NOX C10 C . 0.000 NOX C11 C . 0.000 NOX C12 C . 0.000 NOX C13 C . 0.000 NOX C14 C . 0.000 NOX C15 C . 0.000 NOX N16 N . 0.000 NOX C17 C . 0.000 NOX O18 O . 0.000 NOX C19 C . 0.000 NOX C20 C . 0.000 NOX C21 C . 0.000 NOX C22 C . 0.000 NOX O23 O . 0.000 NOX O24 O . 0.000 NOX H21 H . 0.000 NOX H22 H . 0.000 NOX H31 H . 0.000 NOX H32 H . 0.000 NOX H41 H . 0.000 NOX H42 H . 0.000 NOX H51 H . 0.000 NOX H52 H . 0.000 NOX H61 H . 0.000 NOX H62 H . 0.000 NOX H81 H . 0.000 NOX H82 H . 0.000 NOX H91 H . 0.000 NOX H92 H . 0.000 NOX H11 H . 0.000 NOX H12 H . 0.000 NOX H14 H . 0.000 NOX H15 H . 0.000 NOX HN6 H . 0.000 NOX H191 H . 0.000 NOX H192 H . 0.000 NOX H201 H . 0.000 NOX H202 H . 0.000 NOX H211 H . 0.000 NOX H212 H . 0.000 NOX HO3 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 NOX N1 C2 single NOX N1 C6 single NOX N1 O7 single NOX N1 C8 single NOX C2 C3 single NOX C2 H21 single NOX C2 H22 single NOX C3 C4 single NOX C3 H31 single NOX C3 H32 single NOX C4 C5 single NOX C4 H41 single NOX C4 H42 single NOX C5 C6 single NOX C5 H51 single NOX C5 H52 single NOX C6 H61 single NOX C6 H62 single NOX C8 C9 single NOX C8 H81 single NOX C8 H82 single NOX C9 C10 single NOX C9 H91 single NOX C9 H92 single NOX C10 C11 double NOX C10 C15 single NOX C11 C12 single NOX C11 H11 single NOX C12 C13 double NOX C12 H12 single NOX C13 C14 single NOX C13 N16 single NOX C14 C15 double NOX C14 H14 single NOX C15 H15 single NOX N16 C17 single NOX N16 HN6 single NOX C17 O18 double NOX C17 C19 single NOX C19 C20 single NOX C19 H191 single NOX C19 H192 single NOX C20 C21 single NOX C20 H201 single NOX C20 H202 single NOX C21 C22 single NOX C21 H211 single NOX C21 H212 single NOX C22 O23 single NOX C22 O24 double NOX O23 HO3 single