# 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 HTO HTO 'HEPTANE-1,2,3-TRIOL ' non-polymer 26 10 M # data_comp_HTO # 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 HTO C1 C . 0.000 HTO O1 O . 0.000 HTO C2 C . 0.000 HTO O2 O . 0.000 HTO C3 C . 0.000 HTO O3 O . 0.000 HTO C4 C . 0.000 HTO C5 C . 0.000 HTO C6 C . 0.000 HTO C7 C . 0.000 HTO H11 H . 0.000 HTO H12 H . 0.000 HTO HO1 H . 0.000 HTO H2 H . 0.000 HTO HO2 H . 0.000 HTO H3 H . 0.000 HTO HO3 H . 0.000 HTO H41 H . 0.000 HTO H42 H . 0.000 HTO H51 H . 0.000 HTO H52 H . 0.000 HTO H61 H . 0.000 HTO H62 H . 0.000 HTO H71 H . 0.000 HTO H72 H . 0.000 HTO H73 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 HTO C1 C2 single HTO C1 O1 single HTO C1 H11 single HTO C1 H12 single HTO O1 HO1 single HTO C2 C3 single HTO C2 O2 single HTO C2 H2 single HTO O2 HO2 single HTO C3 C4 single HTO C3 O3 single HTO C3 H3 single HTO O3 HO3 single HTO C4 C5 single HTO C4 H41 single HTO C4 H42 single HTO C5 C6 single HTO C5 H51 single HTO C5 H52 single HTO C6 C7 single HTO C6 H61 single HTO C6 H62 single HTO C7 H71 single HTO C7 H72 single HTO C7 H73 single