# 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 OCT OCT 'N-OCTANE ' non-polymer 26 8 M # data_comp_OCT # 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 OCT C1 C . 0.000 OCT C2 C . 0.000 OCT C3 C . 0.000 OCT C4 C . 0.000 OCT C5 C . 0.000 OCT C6 C . 0.000 OCT C7 C . 0.000 OCT C8 C . 0.000 OCT H11 H . 0.000 OCT H12 H . 0.000 OCT H13 H . 0.000 OCT H21 H . 0.000 OCT H22 H . 0.000 OCT H31 H . 0.000 OCT H32 H . 0.000 OCT H41 H . 0.000 OCT H42 H . 0.000 OCT H51 H . 0.000 OCT H52 H . 0.000 OCT H61 H . 0.000 OCT H62 H . 0.000 OCT H71 H . 0.000 OCT H72 H . 0.000 OCT H81 H . 0.000 OCT H82 H . 0.000 OCT H83 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 OCT C1 C2 single OCT C1 H11 single OCT C1 H12 single OCT C1 H13 single OCT C2 C3 single OCT C2 H21 single OCT C2 H22 single OCT C3 C4 single OCT C3 H31 single OCT C3 H32 single OCT C4 C5 single OCT C4 H41 single OCT C4 H42 single OCT C5 C6 single OCT C5 H51 single OCT C5 H52 single OCT C6 C7 single OCT C6 H61 single OCT C6 H62 single OCT C7 C8 single OCT C7 H71 single OCT C7 H72 single OCT C8 H81 single OCT C8 H82 single OCT C8 H83 single