# 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 GTD GTD '1-(S-GLUTATHIONYL)-2,5-TRINITROCYCLO' non-polymer 55 35 M # data_comp_GTD # 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 GTD N1 N . 0.000 GTD CA1 C . 0.000 GTD C1 C . 0.000 GTD O11 O . 0.000 GTD O12 O . 0.000 GTD CB1 C . 0.000 GTD CG1 C . 0.000 GTD CD1 C . 0.000 GTD OE1 O . 0.000 GTD N2 N . 0.000 GTD CA2 C . 0.000 GTD C2 C . 0.000 GTD O2 O . 0.000 GTD CB2 C . 0.000 GTD SG2 S . 0.000 GTD N3 N . 0.000 GTD CA3 C . 0.000 GTD C3 C . 0.000 GTD O31 O . 0.000 GTD O32 O . 0.000 GTD 'C1'' C . 0.000 GTD 'C2'' C . 0.000 GTD 'N2'' N . 0.000 GTD O21 O . 0.000 GTD O22 O . 0.000 GTD 'C3'' C . 0.000 GTD 'C4'' C . 0.000 GTD 'N4'' N . 0.000 GTD O41 O . 0.000 GTD O42 O . 0.000 GTD 'C5'' C . 0.000 GTD 'C6'' C . 0.000 GTD 'N6'' N . 0.000 GTD O61 O . 0.000 GTD O62 O . 0.000 GTD HN11 H . 0.000 GTD HN12 H . 0.000 GTD HA1 H . 0.000 GTD HO1 H . 0.000 GTD HB11 H . 0.000 GTD HB12 H . 0.000 GTD HG11 H . 0.000 GTD HG12 H . 0.000 GTD HN2 H . 0.000 GTD HA2 H . 0.000 GTD HB21 H . 0.000 GTD HB22 H . 0.000 GTD HN3 H . 0.000 GTD HA31 H . 0.000 GTD HA32 H . 0.000 GTD HO3 H . 0.000 GTD 'H1'' H . 0.000 GTD 'H3'' H . 0.000 GTD 'H4'' H . 0.000 GTD 'H5'' 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 GTD N1 CA1 single GTD N1 HN11 single GTD N1 HN12 single GTD CA1 C1 single GTD CA1 CB1 single GTD CA1 HA1 single GTD C1 O11 double GTD C1 O12 single GTD O12 HO1 single GTD CB1 CG1 single GTD CB1 HB11 single GTD CB1 HB12 single GTD CG1 CD1 single GTD CG1 HG11 single GTD CG1 HG12 single GTD CD1 OE1 double GTD CD1 N2 single GTD N2 CA2 single GTD N2 HN2 single GTD CA2 C2 single GTD CA2 CB2 single GTD CA2 HA2 single GTD C2 O2 double GTD C2 N3 single GTD CB2 SG2 single GTD CB2 HB21 single GTD CB2 HB22 single GTD SG2 'C1'' single GTD N3 CA3 single GTD N3 HN3 single GTD CA3 C3 single GTD CA3 HA31 single GTD CA3 HA32 single GTD C3 O31 double GTD C3 O32 single GTD O32 HO3 single GTD 'C1'' 'C2'' single GTD 'C1'' 'C6'' single GTD 'C1'' 'H1'' single GTD 'C2'' 'N2'' single GTD 'C2'' 'C3'' double GTD 'N2'' O21 double GTD 'N2'' O22 double GTD 'C3'' 'C4'' single GTD 'C3'' 'H3'' single GTD 'C4'' 'N4'' single GTD 'C4'' 'C5'' single GTD 'C4'' 'H4'' single GTD 'N4'' O41 double GTD 'N4'' O42 double GTD 'C5'' 'C6'' double GTD 'C5'' 'H5'' single GTD 'C6'' 'N6'' single GTD 'N6'' O61 double GTD 'N6'' O62 double