# 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 IBR IBR 'ACETAT ' non-polymer 28 16 M # data_comp_IBR # 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 IBR 'C'' C . 0.000 IBR 'O'' O . 0.000 IBR 'C1'' C . 0.000 IBR 'C2'' C . 0.000 IBR 'C3'' C . 0.000 IBR 'C4'' C . 0.000 IBR 'C5'' C . 0.000 IBR 'C6'' C . 0.000 IBR N N . 0.000 IBR C1 C . 0.000 IBR C2 C . 0.000 IBR O11 O . 0.000 IBR O12 O . 0.000 IBR C1E C . 0.000 IBR C2E C . 0.000 IBR BR BR . 0.000 IBR 'H'' H . 0.000 IBR 'H3'' H . 0.000 IBR 'H5'' H . 0.000 IBR 'H6'' H . 0.000 IBR HN1 H . 0.000 IBR HN2 H . 0.000 IBR H21 H . 0.000 IBR H22 H . 0.000 IBR HE11 H . 0.000 IBR HE12 H . 0.000 IBR HE21 H . 0.000 IBR HE22 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 IBR 'C'' 'O'' double IBR 'C'' 'C2'' single IBR 'C'' 'H'' single IBR 'C1'' 'C2'' double IBR 'C1'' 'C6'' single IBR 'C1'' C2 single IBR 'C2'' 'C3'' single IBR 'C3'' 'C4'' double IBR 'C3'' 'H3'' single IBR 'C4'' 'C5'' single IBR 'C4'' N single IBR 'C5'' 'C6'' double IBR 'C5'' 'H5'' single IBR 'C6'' 'H6'' single IBR N HN1 single IBR N HN2 single IBR C1 C2 single IBR C1 O11 single IBR C1 O12 double IBR C2 H21 single IBR C2 H22 single IBR O11 C2E single IBR C1E C2E single IBR C1E BR single IBR C1E HE11 single IBR C1E HE12 single IBR C2E HE21 single IBR C2E HE22 single