# 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 HDS HDS '1-HEXADECANOSULFONIC ACID ' non-polymer 54 20 M # data_comp_HDS # 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 HDS C1 C . 0.000 HDS C2 C . 0.000 HDS C3 C . 0.000 HDS C4 C . 0.000 HDS C5 C . 0.000 HDS C6 C . 0.000 HDS C7 C . 0.000 HDS C8 C . 0.000 HDS C9 C . 0.000 HDS C10 C . 0.000 HDS C11 C . 0.000 HDS C12 C . 0.000 HDS C13 C . 0.000 HDS C14 C . 0.000 HDS C15 C . 0.000 HDS C16 C . 0.000 HDS S1 S . 0.000 HDS O1S O . 0.000 HDS O2S O . 0.000 HDS O3S O . 0.000 HDS H11 H . 0.000 HDS H12 H . 0.000 HDS H21 H . 0.000 HDS H22 H . 0.000 HDS H31 H . 0.000 HDS H32 H . 0.000 HDS H41 H . 0.000 HDS H42 H . 0.000 HDS H51 H . 0.000 HDS H52 H . 0.000 HDS H61 H . 0.000 HDS H62 H . 0.000 HDS H71 H . 0.000 HDS H72 H . 0.000 HDS H81 H . 0.000 HDS H82 H . 0.000 HDS H91 H . 0.000 HDS H92 H . 0.000 HDS H101 H . 0.000 HDS H102 H . 0.000 HDS H111 H . 0.000 HDS H112 H . 0.000 HDS H121 H . 0.000 HDS H122 H . 0.000 HDS H131 H . 0.000 HDS H132 H . 0.000 HDS H141 H . 0.000 HDS H142 H . 0.000 HDS H151 H . 0.000 HDS H152 H . 0.000 HDS H161 H . 0.000 HDS H162 H . 0.000 HDS H163 H . 0.000 HDS HOS3 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 HDS C1 C2 single HDS C1 S1 single HDS C1 H11 single HDS C1 H12 single HDS C2 C3 single HDS C2 H21 single HDS C2 H22 single HDS C3 C4 single HDS C3 H31 single HDS C3 H32 single HDS C4 C5 single HDS C4 H41 single HDS C4 H42 single HDS C5 C6 single HDS C5 H51 single HDS C5 H52 single HDS C6 C7 single HDS C6 H61 single HDS C6 H62 single HDS C7 C8 single HDS C7 H71 single HDS C7 H72 single HDS C8 C9 single HDS C8 H81 single HDS C8 H82 single HDS C9 C10 single HDS C9 H91 single HDS C9 H92 single HDS C10 C11 single HDS C10 H101 single HDS C10 H102 single HDS C11 C12 single HDS C11 H111 single HDS C11 H112 single HDS C12 C13 single HDS C12 H121 single HDS C12 H122 single HDS C13 C14 single HDS C13 H131 single HDS C13 H132 single HDS C14 C15 single HDS C14 H141 single HDS C14 H142 single HDS C15 C16 single HDS C15 H151 single HDS C15 H152 single HDS C16 H161 single HDS C16 H162 single HDS C16 H163 single HDS S1 O1S double HDS S1 O2S double HDS S1 O3S single HDS O3S HOS3 single