# 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 NIP NIP '4-HYDROXY-5-IODO-3-NITROPHENYLACETYL' non-polymer 39 23 M # data_comp_NIP # 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 NIP C1 C . 0.000 NIP C2 C . 0.000 NIP C3 C . 0.000 NIP N3 N . 0.000 NIP O3A O . 0.000 NIP O3B O . 0.000 NIP C4 C . 0.000 NIP O4 O . 0.000 NIP C5 C . 0.000 NIP I5 I . 0.000 NIP C6 C . 0.000 NIP C7 C . 0.000 NIP C8 C . 0.000 NIP O8 O . 0.000 NIP N9 N . 0.000 NIP C10 C . 0.000 NIP C11 C . 0.000 NIP C12 C . 0.000 NIP C13 C . 0.000 NIP C14 C . 0.000 NIP C15 C . 0.000 NIP O15 O . 0.000 NIP O16 O . -1.000 NIP H2 H . 0.000 NIP HO4 H . 0.000 NIP H6 H . 0.000 NIP H71 H . 0.000 NIP H72 H . 0.000 NIP HN9 H . 0.000 NIP H101 H . 0.000 NIP H102 H . 0.000 NIP H111 H . 0.000 NIP H112 H . 0.000 NIP H121 H . 0.000 NIP H122 H . 0.000 NIP H131 H . 0.000 NIP H132 H . 0.000 NIP H141 H . 0.000 NIP H142 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 NIP C1 C2 double NIP C1 C6 single NIP C1 C7 single NIP C2 C3 single NIP C2 H2 single NIP C3 N3 single NIP C3 C4 double NIP N3 O3A double NIP N3 O3B double NIP C4 O4 single NIP C4 C5 single NIP O4 HO4 single NIP C5 I5 single NIP C5 C6 double NIP C6 H6 single NIP C7 C8 single NIP C7 H71 single NIP C7 H72 single NIP C8 O8 double NIP C8 N9 single NIP N9 C10 single NIP N9 HN9 single NIP C10 C11 single NIP C10 H101 single NIP C10 H102 single NIP C11 C12 single NIP C11 H111 single NIP C11 H112 single NIP C12 C13 single NIP C12 H121 single NIP C12 H122 single NIP C13 C14 single NIP C13 H131 single NIP C13 H132 single NIP C14 C15 single NIP C14 H141 single NIP C14 H142 single NIP C15 O15 double NIP C15 O16 single