# 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 3IB 3IB '3-INDOLEBUTYRIC ACID ' non-polymer 28 15 M # data_comp_3IB # 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 3IB N1 N . 0.000 3IB C2 C . 0.000 3IB C3 C . 0.000 3IB C4 C . 0.000 3IB C5 C . 0.000 3IB C6 C . 0.000 3IB C7 C . 0.000 3IB C8 C . 0.000 3IB C9 C . 0.000 3IB C10 C . 0.000 3IB C11 C . 0.000 3IB C12 C . 0.000 3IB C13 C . 0.000 3IB O1 O . 0.000 3IB O2 O . 0.000 3IB HN1 H . 0.000 3IB H2 H . 0.000 3IB H101 H . 0.000 3IB H102 H . 0.000 3IB H111 H . 0.000 3IB H112 H . 0.000 3IB H121 H . 0.000 3IB H122 H . 0.000 3IB HO1 H . 0.000 3IB H4 H . 0.000 3IB H5 H . 0.000 3IB H6 H . 0.000 3IB H7 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 3IB N1 C2 single 3IB N1 C8 single 3IB N1 HN1 single 3IB C2 C3 double 3IB C2 H2 single 3IB C3 C9 single 3IB C3 C10 single 3IB C4 C5 double 3IB C4 C9 single 3IB C4 H4 single 3IB C5 C6 single 3IB C5 H5 single 3IB C6 C7 double 3IB C6 H6 single 3IB C7 C8 single 3IB C7 H7 single 3IB C8 C9 double 3IB C10 C11 single 3IB C10 H101 single 3IB C10 H102 single 3IB C11 C12 single 3IB C11 H111 single 3IB C11 H112 single 3IB C12 C13 single 3IB C12 H121 single 3IB C12 H122 single 3IB C13 O1 single 3IB C13 O2 double 3IB O1 HO1 single