# 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 BEA BEA '5-METHYL-1,2,4-TRIAZOLO[3,4-B]BENZOT' non-polymer 21 13 M # data_comp_BEA # 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 BEA C1 C . 0.000 BEA C2 C . 0.000 BEA C3 C . 0.000 BEA C4 C . 0.000 BEA C5 C . 0.000 BEA C6 C . 0.000 BEA C7 C . 0.000 BEA C8 C . 0.000 BEA C9 C . 0.000 BEA N1 N . 0.000 BEA N2 N . 0.000 BEA N3 N . 1.000 BEA S S . 0.000 BEA H21 H . 0.000 BEA H22 H . 0.000 BEA H23 H . 0.000 BEA H3 H . 0.000 BEA H4 H . 0.000 BEA H5 H . 0.000 BEA H9 H . 0.000 BEA HN3 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 BEA C1 C2 single BEA C1 C3 double BEA C1 C8 single BEA C2 H21 single BEA C2 H22 single BEA C2 H23 single BEA C3 C4 single BEA C3 H3 single BEA C4 C5 double BEA C4 H4 single BEA C5 C6 single BEA C5 H5 single BEA C6 C8 double BEA C6 S single BEA C7 N1 single BEA C7 N3 double BEA C7 S single BEA C8 N1 single BEA C9 N1 single BEA C9 N2 double BEA C9 H9 single BEA N2 N3 single BEA N3 HN3 single