# 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 ISO ISO 'PARA-ISOPROPYLANILINE ' non-polymer 23 10 M # data_comp_ISO # 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 ISO C1 C . 0.000 ISO N1 N . 0.000 ISO C2 C . 0.000 ISO C3 C . 0.000 ISO C4 C . 0.000 ISO C5 C . 0.000 ISO C6 C . 0.000 ISO 'C1'' C . 0.000 ISO 'C2'' C . 0.000 ISO 'C3'' C . 0.000 ISO HN11 H . 0.000 ISO HN12 H . 0.000 ISO H2 H . 0.000 ISO H3 H . 0.000 ISO H5 H . 0.000 ISO H6 H . 0.000 ISO 'H1'' H . 0.000 ISO 'H2'1' H . 0.000 ISO 'H2'2' H . 0.000 ISO 'H2'3' H . 0.000 ISO 'H3'1' H . 0.000 ISO 'H3'2' H . 0.000 ISO 'H3'3' 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 ISO C1 N1 single ISO C1 C2 double ISO C1 C6 single ISO N1 HN11 single ISO N1 HN12 single ISO C2 C3 single ISO C2 H2 single ISO C3 C4 double ISO C3 H3 single ISO C4 C5 single ISO C4 'C1'' single ISO C5 C6 double ISO C5 H5 single ISO C6 H6 single ISO 'C1'' 'C2'' single ISO 'C1'' 'C3'' single ISO 'C1'' 'H1'' single ISO 'C2'' 'H2'1' single ISO 'C2'' 'H2'2' single ISO 'C2'' 'H2'3' single ISO 'C3'' 'H3'1' single ISO 'C3'' 'H3'2' single ISO 'C3'' 'H3'3' single