# 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 BUQ BUQ '4-HYDROXY-2-BUTANONE ' non-polymer 14 6 M # data_comp_BUQ # 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 BUQ C1 C . 0.000 BUQ C2 C . 0.000 BUQ O2 O . 0.000 BUQ C3 C . 0.000 BUQ C4 C . 0.000 BUQ O5 O . 0.000 BUQ H11 H . 0.000 BUQ H12 H . 0.000 BUQ H13 H . 0.000 BUQ H31 H . 0.000 BUQ H32 H . 0.000 BUQ H41 H . 0.000 BUQ H42 H . 0.000 BUQ HO51 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 BUQ C1 C2 single BUQ C1 H11 single BUQ C1 H12 single BUQ C1 H13 single BUQ C2 O2 double BUQ C2 C3 single BUQ C3 C4 single BUQ C3 H31 single BUQ C3 H32 single BUQ C4 O5 single BUQ C4 H41 single BUQ C4 H42 single BUQ O5 HO51 single