# 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 GDN GDN 'GLUTATHIONE S-(2,4 DINITROBENZENE) ' non-polymer 51 32 M # data_comp_GDN # 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 GDN N1 N . 0.000 GDN CA1 C . 0.000 GDN C1 C . 0.000 GDN O11 O . 0.000 GDN O12 O . 0.000 GDN CB1 C . 0.000 GDN CG1 C . 0.000 GDN CD1 C . 0.000 GDN OE1 O . 0.000 GDN N2 N . 0.000 GDN CA2 C . 0.000 GDN C2 C . 0.000 GDN O2 O . 0.000 GDN CB2 C . 0.000 GDN SG2 S . 0.000 GDN N3 N . 0.000 GDN CA3 C . 0.000 GDN C3 C . 0.000 GDN O31 O . 0.000 GDN O32 O . 0.000 GDN 'C1'' C . 0.000 GDN 'C2'' C . 0.000 GDN 'C3'' C . 0.000 GDN 'C4'' C . 0.000 GDN 'C5'' C . 0.000 GDN 'C6'' C . 0.000 GDN 'N2'' N . 0.000 GDN O2A O . 0.000 GDN O2B O . 0.000 GDN 'N4'' N . 0.000 GDN O4A O . 0.000 GDN O4B O . 0.000 GDN HN1 H . 0.000 GDN HN2 H . 0.000 GDN HA1 H . 0.000 GDN H12 H . 0.000 GDN HB11 H . 0.000 GDN HB12 H . 0.000 GDN HG11 H . 0.000 GDN HG12 H . 0.000 GDN H_N2 H . 0.000 GDN HA2 H . 0.000 GDN HB21 H . 0.000 GDN HB22 H . 0.000 GDN HN3 H . 0.000 GDN HA31 H . 0.000 GDN HA32 H . 0.000 GDN H32 H . 0.000 GDN 'H3'' H . 0.000 GDN 'H5'' H . 0.000 GDN '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 GDN N1 CA1 single GDN N1 HN1 single GDN N1 HN2 single GDN CA1 C1 single GDN CA1 CB1 single GDN CA1 HA1 single GDN C1 O11 double GDN C1 O12 single GDN O12 H12 single GDN CB1 CG1 single GDN CB1 HB11 single GDN CB1 HB12 single GDN CG1 CD1 single GDN CG1 HG11 single GDN CG1 HG12 single GDN CD1 OE1 double GDN CD1 N2 single GDN N2 CA2 single GDN N2 H_N2 single GDN CA2 C2 single GDN CA2 CB2 single GDN CA2 HA2 single GDN C2 O2 double GDN C2 N3 single GDN CB2 SG2 single GDN CB2 HB21 single GDN CB2 HB22 single GDN SG2 'C1'' single GDN N3 CA3 single GDN N3 HN3 single GDN CA3 C3 single GDN CA3 HA31 single GDN CA3 HA32 single GDN C3 O31 double GDN C3 O32 single GDN O32 H32 single GDN 'C1'' 'C2'' double GDN 'C1'' 'C6'' single GDN 'C2'' 'C3'' single GDN 'C2'' 'N2'' single GDN 'C3'' 'C4'' double GDN 'C3'' 'H3'' single GDN 'C4'' 'C5'' single GDN 'C4'' 'N4'' single GDN 'C5'' 'C6'' double GDN 'C5'' 'H5'' single GDN 'C6'' 'H6'' single GDN 'N2'' O2A double GDN 'N2'' O2B double GDN 'N4'' O4A double GDN 'N4'' O4B double