# 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 HEE HEE 'N-HEXYLPHOSPHONATE ETHYL ESTER ' non-polymer 31 12 M # data_comp_HEE # 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 HEE C1 C . 0.000 HEE C2 C . 0.000 HEE C3 C . 0.000 HEE C4 C . 0.000 HEE C5 C . 0.000 HEE C6 C . 0.000 HEE P P . 0.000 HEE O1P O . 0.000 HEE O2P O . 0.000 HEE O3P O . 0.000 HEE 'C1'' C . 0.000 HEE 'C2'' C . 0.000 HEE H11 H . 0.000 HEE H12 H . 0.000 HEE H21 H . 0.000 HEE H22 H . 0.000 HEE H31 H . 0.000 HEE H32 H . 0.000 HEE H41 H . 0.000 HEE H42 H . 0.000 HEE H51 H . 0.000 HEE H52 H . 0.000 HEE H61 H . 0.000 HEE H62 H . 0.000 HEE H63 H . 0.000 HEE HOP3 H . 0.000 HEE 'H1'1' H . 0.000 HEE 'H1'2' H . 0.000 HEE 'H2'1' H . 0.000 HEE 'H2'2' H . 0.000 HEE 'H2'3' 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 HEE C1 P single HEE C1 C2 single HEE C1 H11 single HEE C1 H12 single HEE C2 C3 single HEE C2 H21 single HEE C2 H22 single HEE C3 C4 single HEE C3 H31 single HEE C3 H32 single HEE C4 C5 single HEE C4 H41 single HEE C4 H42 single HEE C5 C6 single HEE C5 H51 single HEE C5 H52 single HEE C6 H61 single HEE C6 H62 single HEE C6 H63 single HEE P O1P double HEE P O2P single HEE P O3P single HEE O2P 'C1'' single HEE O3P HOP3 single HEE 'C1'' 'C2'' single HEE 'C1'' 'H1'1' single HEE 'C1'' 'H1'2' single HEE 'C2'' 'H2'1' single HEE 'C2'' 'H2'2' single HEE 'C2'' 'H2'3' single