# 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 MHB MHB '2-((3"-METHYL-4"-HYDROXYPHENYL)AZO)B' non-polymer 31 19 M # data_comp_MHB # 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 MHB C1 C . 0.000 MHB C2 C . 0.000 MHB C3 C . 0.000 MHB C4 C . 0.000 MHB C5 C . 0.000 MHB C6 C . 0.000 MHB 'C1'' C . 0.000 MHB 'C2'' C . 0.000 MHB 'C3'' C . 0.000 MHB 'C4'' C . 0.000 MHB 'C5'' C . 0.000 MHB 'C6'' C . 0.000 MHB C C . 0.000 MHB CM3 C . 0.000 MHB N1 N . 0.000 MHB 'N1'' N . 0.000 MHB O O . 0.000 MHB OXT O . 0.000 MHB 'O4'' O . 0.000 MHB H3 H . 0.000 MHB H4 H . 0.000 MHB H5 H . 0.000 MHB H6 H . 0.000 MHB 'H2'' H . 0.000 MHB 'H5'' H . 0.000 MHB 'H6'' H . 0.000 MHB HM31 H . 0.000 MHB HM32 H . 0.000 MHB HM33 H . 0.000 MHB HXT H . 0.000 MHB 'HO4'' 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 MHB C1 C2 single MHB C1 C6 double MHB C1 N1 single MHB C2 C3 double MHB C2 C single MHB C3 C4 single MHB C3 H3 single MHB C4 C5 double MHB C4 H4 single MHB C5 C6 single MHB C5 H5 single MHB C6 H6 single MHB 'C1'' 'C2'' single MHB 'C1'' 'C6'' double MHB 'C1'' 'N1'' single MHB 'C2'' 'C3'' double MHB 'C2'' 'H2'' single MHB 'C3'' 'C4'' single MHB 'C3'' CM3 single MHB 'C4'' 'C5'' double MHB 'C4'' 'O4'' single MHB 'C5'' 'C6'' single MHB 'C5'' 'H5'' single MHB 'C6'' 'H6'' single MHB C O double MHB C OXT single MHB CM3 HM31 single MHB CM3 HM32 single MHB CM3 HM33 single MHB N1 'N1'' double MHB OXT HXT single MHB 'O4'' 'HO4'' single