# 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 MOC MOC '2,6-DIAMINO-5-METHYL-4,7-DIOXO-2,3,4' non-polymer 38 22 M # data_comp_MOC # 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 MOC C1 C . 0.000 MOC C2 C . 0.000 MOC N2 N . 0.000 MOC C3 C . 0.000 MOC N4 N . 0.000 MOC C4A C . 0.000 MOC C5 C . 0.000 MOC O5 O . 0.000 MOC C6 C . 0.000 MOC CM6 C . 0.000 MOC C7 C . 0.000 MOC N7 N . 0.000 MOC C8 C . 0.000 MOC O8 O . 0.000 MOC C8A C . 0.000 MOC C9 C . 0.000 MOC C9A C . 0.000 MOC C10 C . 0.000 MOC O10 O . 0.000 MOC C11 C . 0.000 MOC O11 O . 0.000 MOC N12 N . 0.000 MOC H11 H . 0.000 MOC H12 H . 0.000 MOC H2 H . 0.000 MOC HN21 H . 0.000 MOC HN22 H . 0.000 MOC H31 H . 0.000 MOC H32 H . 0.000 MOC HM61 H . 0.000 MOC HM62 H . 0.000 MOC HM63 H . 0.000 MOC HN71 H . 0.000 MOC HN72 H . 0.000 MOC H101 H . 0.000 MOC H102 H . 0.000 MOC H121 H . 0.000 MOC H122 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 MOC C1 C2 single MOC C1 C9A single MOC C1 H11 single MOC C1 H12 single MOC C2 C3 single MOC C2 N2 single MOC C2 H2 single MOC N2 HN21 single MOC N2 HN22 single MOC C3 N4 single MOC C3 H31 single MOC C3 H32 single MOC N4 C4A single MOC N4 C9A single MOC C4A C5 single MOC C4A C8A double MOC C5 C6 single MOC C5 O5 double MOC C6 C7 double MOC C6 CM6 single MOC CM6 HM61 single MOC CM6 HM62 single MOC CM6 HM63 single MOC C7 C8 single MOC C7 N7 single MOC N7 HN71 single MOC N7 HN72 single MOC C8 C8A single MOC C8 O8 double MOC C8A C9 single MOC C9 C9A double MOC C9 C10 single MOC C10 O10 single MOC C10 H101 single MOC C10 H102 single MOC O10 C11 single MOC C11 N12 single MOC C11 O11 double MOC N12 H121 single MOC N12 H122 single