# 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 GDB GDB '1-(S-GLUTATHIONYL)-2,4-DINITROBENZEN' non-polymer 51 32 M # data_comp_GDB # 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 GDB N1 N . 0.000 GDB CA1 C . 0.000 GDB C1 C . 0.000 GDB O11 O . 0.000 GDB O12 O . 0.000 GDB CB1 C . 0.000 GDB CG1 C . 0.000 GDB CD1 C . 0.000 GDB OE1 O . 0.000 GDB N2 N . 0.000 GDB CA2 C . 0.000 GDB C2 C . 0.000 GDB O2 O . 0.000 GDB CB2 C . 0.000 GDB SG2 S . 0.000 GDB N3 N . 0.000 GDB CA3 C . 0.000 GDB C3 C . 0.000 GDB O31 O . 0.000 GDB O32 O . 0.000 GDB 'C1'' C . 0.000 GDB 'C2'' C . 0.000 GDB 'N2'' N . 0.000 GDB O21 O . 0.000 GDB O22 O . 0.000 GDB 'C3'' C . 0.000 GDB 'C4'' C . 0.000 GDB 'N4'' N . 0.000 GDB O41 O . 0.000 GDB O42 O . 0.000 GDB 'C5'' C . 0.000 GDB 'C6'' C . 0.000 GDB HN11 H . 0.000 GDB HN12 H . 0.000 GDB HA1 H . 0.000 GDB HO2 H . 0.000 GDB HB11 H . 0.000 GDB HB12 H . 0.000 GDB HG11 H . 0.000 GDB HG12 H . 0.000 GDB HN2 H . 0.000 GDB HA2 H . 0.000 GDB HB21 H . 0.000 GDB HB22 H . 0.000 GDB HN3 H . 0.000 GDB HA31 H . 0.000 GDB HA32 H . 0.000 GDB HO3 H . 0.000 GDB 'H3'' H . 0.000 GDB 'H5'' H . 0.000 GDB 'H6'' 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 GDB N1 CA1 single GDB N1 HN11 single GDB N1 HN12 single GDB CA1 C1 single GDB CA1 CB1 single GDB CA1 HA1 single GDB C1 O11 double GDB C1 O12 single GDB O12 HO2 single GDB CB1 CG1 single GDB CB1 HB11 single GDB CB1 HB12 single GDB CG1 CD1 single GDB CG1 HG11 single GDB CG1 HG12 single GDB CD1 OE1 double GDB CD1 N2 single GDB N2 CA2 single GDB N2 HN2 single GDB CA2 C2 single GDB CA2 CB2 single GDB CA2 HA2 single GDB C2 O2 double GDB C2 N3 single GDB CB2 SG2 single GDB CB2 HB21 single GDB CB2 HB22 single GDB SG2 'C1'' single GDB N3 CA3 single GDB N3 HN3 single GDB CA3 C3 single GDB CA3 HA31 single GDB CA3 HA32 single GDB C3 O31 double GDB C3 O32 single GDB O32 HO3 single GDB 'C1'' 'C2'' double GDB 'C1'' 'C6'' single GDB 'C2'' 'N2'' single GDB 'C2'' 'C3'' single GDB 'N2'' O21 double GDB 'N2'' O22 double GDB 'C3'' 'C4'' double GDB 'C3'' 'H3'' single GDB 'C4'' 'N4'' single GDB 'C4'' 'C5'' single GDB 'N4'' O41 double GDB 'N4'' O42 double GDB 'C5'' 'C6'' double GDB 'C5'' 'H5'' single GDB 'C6'' 'H6'' single