# 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 BGL BGL 'B-2-OCTYLGLUCOSIDE ' non-polymer 48 20 M # data_comp_BGL # 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 BGL C1 C . 0.000 BGL O1 O . 0.000 BGL C2 C . 0.000 BGL O2 O . 0.000 BGL C3 C . 0.000 BGL O3 O . 0.000 BGL C4 C . 0.000 BGL O4 O . 0.000 BGL C5 C . 0.000 BGL O5 O . 0.000 BGL C6 C . 0.000 BGL O6 O . 0.000 BGL 'C1'' C . 0.000 BGL 'C2'' C . 0.000 BGL 'C3'' C . 0.000 BGL 'C4'' C . 0.000 BGL 'C5'' C . 0.000 BGL 'C6'' C . 0.000 BGL 'C7'' C . 0.000 BGL 'C8'' C . 0.000 BGL H1 H . 0.000 BGL HO1 H . 0.000 BGL H2 H . 0.000 BGL H3 H . 0.000 BGL HO3 H . 0.000 BGL H4 H . 0.000 BGL HO4 H . 0.000 BGL H5 H . 0.000 BGL H61 H . 0.000 BGL H62 H . 0.000 BGL HO6 H . 0.000 BGL 'H1'1' H . 0.000 BGL 'H1'2' H . 0.000 BGL 'H2'1' H . 0.000 BGL 'H2'2' H . 0.000 BGL 'H3'1' H . 0.000 BGL 'H3'2' H . 0.000 BGL 'H4'1' H . 0.000 BGL 'H4'2' H . 0.000 BGL 'H5'1' H . 0.000 BGL 'H5'2' H . 0.000 BGL 'H6'1' H . 0.000 BGL 'H6'2' H . 0.000 BGL 'H7'1' H . 0.000 BGL 'H7'2' H . 0.000 BGL 'H8'1' H . 0.000 BGL 'H8'2' H . 0.000 BGL 'H8'3' 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 BGL C1 C2 single BGL C1 O5 single BGL C1 O1 single BGL C1 H1 single BGL O1 HO1 single BGL C2 C3 single BGL C2 O2 single BGL C2 H2 single BGL O2 'C1'' single BGL C3 C4 single BGL C3 O3 single BGL C3 H3 single BGL O3 HO3 single BGL C4 C5 single BGL C4 O4 single BGL C4 H4 single BGL O4 HO4 single BGL C5 C6 single BGL C5 O5 single BGL C5 H5 single BGL C6 O6 single BGL C6 H61 single BGL C6 H62 single BGL O6 HO6 single BGL 'C1'' 'C2'' single BGL 'C1'' 'H1'1' single BGL 'C1'' 'H1'2' single BGL 'C2'' 'C3'' single BGL 'C2'' 'H2'1' single BGL 'C2'' 'H2'2' single BGL 'C3'' 'C4'' single BGL 'C3'' 'H3'1' single BGL 'C3'' 'H3'2' single BGL 'C4'' 'C5'' single BGL 'C4'' 'H4'1' single BGL 'C4'' 'H4'2' single BGL 'C5'' 'C6'' single BGL 'C5'' 'H5'1' single BGL 'C5'' 'H5'2' single BGL 'C6'' 'C7'' single BGL 'C6'' 'H6'1' single BGL 'C6'' 'H6'2' single BGL 'C7'' 'C8'' single BGL 'C7'' 'H7'1' single BGL 'C7'' 'H7'2' single BGL 'C8'' 'H8'1' single BGL 'C8'' 'H8'2' single BGL 'C8'' 'H8'3' single