# 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 TS4 TS4 'GLUTATHIONYLSPERMIDINE ' non-polymer 124 58 M # data_comp_TS4 # 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 TS4 N1 N . 0.000 TS4 CA1 C . 0.000 TS4 C1 C . 0.000 TS4 OE1 O . 0.000 TS4 OE2 O . 0.000 TS4 CB1 C . 0.000 TS4 CG1 C . 0.000 TS4 CD1 C . 0.000 TS4 O1 O . 0.000 TS4 N2 N . 0.000 TS4 CA2 C . 0.000 TS4 C2 C . 0.000 TS4 O2 O . 0.000 TS4 CB2 C . 0.000 TS4 SG2 S . 0.000 TS4 N3 N . 0.000 TS4 CA3 C . 0.000 TS4 C3 C . 0.000 TS4 O3 O . 0.000 TS4 N4 N . 0.000 TS4 CA4 C . 0.000 TS4 C4 C . 0.000 TS4 O4 O . 0.000 TS4 C5 C . 0.000 TS4 O5 O . 0.000 TS4 CA5 C . 0.000 TS4 N5 N . 0.000 TS4 CB5 C . 0.000 TS4 SG5 S . 0.000 TS4 CA6 C . 0.000 TS4 C6 C . 0.000 TS4 OE6 O . 0.000 TS4 OE7 O . 0.000 TS4 N6 N . 0.000 TS4 CB6 C . 0.000 TS4 CG6 C . 0.000 TS4 CD6 C . 0.000 TS4 O6 O . 0.000 TS4 'N1'' N . 0.000 TS4 'C1'' C . 0.000 TS4 'C2'' C . 0.000 TS4 'N2'' N . 0.000 TS4 'C3'' C . 0.000 TS4 'C4'' C . 0.000 TS4 'C5'' C . 0.000 TS4 'C6'' C . 0.000 TS4 'C7'' C . 0.000 TS4 'N3'' N . 0.000 TS4 N1T N . 0.000 TS4 C1T C . 0.000 TS4 C2T C . 0.000 TS4 C3T C . 0.000 TS4 N2T N . 0.000 TS4 C4T C . 0.000 TS4 C5T C . 0.000 TS4 C6T C . 0.000 TS4 C7T C . 0.000 TS4 N3T N . 0.000 TS4 HN11 H . 0.000 TS4 HN12 H . 0.000 TS4 HO2 H . 0.000 TS4 HA1 H . 0.000 TS4 HB11 H . 0.000 TS4 HB12 H . 0.000 TS4 HG11 H . 0.000 TS4 HG12 H . 0.000 TS4 HN2 H . 0.000 TS4 HA2 H . 0.000 TS4 HB21 H . 0.000 TS4 HB22 H . 0.000 TS4 HN3 H . 0.000 TS4 HA31 H . 0.000 TS4 HA32 H . 0.000 TS4 HN4 H . 0.000 TS4 HA41 H . 0.000 TS4 HA42 H . 0.000 TS4 HA5 H . 0.000 TS4 HN5 H . 0.000 TS4 HB51 H . 0.000 TS4 HB52 H . 0.000 TS4 HA6 H . 0.000 TS4 HN61 H . 0.000 TS4 HN62 H . 0.000 TS4 HB61 H . 0.000 TS4 HB62 H . 0.000 TS4 HG61 H . 0.000 TS4 HG62 H . 0.000 TS4 HO7 H . 0.000 TS4 'HN1'' H . 0.000 TS4 'H1'1' H . 0.000 TS4 'H1'2' H . 0.000 TS4 'H2'1' H . 0.000 TS4 'H2'2' H . 0.000 TS4 'HN2'' H . 0.000 TS4 'H3'1' H . 0.000 TS4 'H3'2' H . 0.000 TS4 'H4'1' H . 0.000 TS4 'H4'2' H . 0.000 TS4 'H5'1' H . 0.000 TS4 'H5'2' H . 0.000 TS4 'H6'1' H . 0.000 TS4 'H6'2' H . 0.000 TS4 'H7'1' H . 0.000 TS4 'H7'2' H . 0.000 TS4 HN31 H . 0.000 TS4 HN32 H . 0.000 TS4 HN1 H . 0.000 TS4 H1T1 H . 0.000 TS4 H1T2 H . 0.000 TS4 H2T1 H . 0.000 TS4 H2T2 H . 0.000 TS4 H3T1 H . 0.000 TS4 H3T2 H . 0.000 TS4 H2N H . 0.000 TS4 H4T1 H . 0.000 TS4 H4T2 H . 0.000 TS4 H5T1 H . 0.000 TS4 H5T2 H . 0.000 TS4 H6T1 H . 0.000 TS4 H6T2 H . 0.000 TS4 H7T1 H . 0.000 TS4 H7T2 H . 0.000 TS4 HNT1 H . 0.000 TS4 HNT2 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 TS4 N1 CA1 single TS4 N1 HN11 single TS4 N1 HN12 single TS4 CA1 C1 single TS4 CA1 CB1 single TS4 CA1 HA1 single TS4 C1 OE1 double TS4 C1 OE2 single TS4 OE2 HO2 single TS4 CB1 CG1 single TS4 CB1 HB11 single TS4 CB1 HB12 single TS4 CG1 CD1 single TS4 CG1 HG11 single TS4 CG1 HG12 single TS4 CD1 O1 double TS4 CD1 N2 single TS4 N2 CA2 single TS4 N2 HN2 single TS4 CA2 C2 single TS4 CA2 CB2 single TS4 CA2 HA2 single TS4 C2 O2 double TS4 C2 N3 single TS4 CB2 SG2 single TS4 CB2 HB21 single TS4 CB2 HB22 single TS4 SG2 SG5 single TS4 N3 CA3 single TS4 N3 HN3 single TS4 CA3 C3 single TS4 CA3 HA31 single TS4 CA3 HA32 single TS4 C3 O3 double TS4 C3 'N1'' single TS4 N4 CA4 single TS4 N4 HN4 single TS4 N4 C5 single TS4 CA4 C4 single TS4 CA4 HA41 single TS4 CA4 HA42 single TS4 C4 O4 double TS4 C4 N1T single TS4 C5 CA5 single TS4 C5 O5 double TS4 CA5 N5 single TS4 CA5 CB5 single TS4 CA5 HA5 single TS4 N5 CD6 single TS4 N5 HN5 single TS4 CB5 SG5 single TS4 CB5 HB51 single TS4 CB5 HB52 single TS4 CA6 C6 single TS4 CA6 N6 single TS4 CA6 CB6 single TS4 CA6 HA6 single TS4 C6 OE6 double TS4 C6 OE7 single TS4 OE7 HO7 single TS4 N6 HN61 single TS4 N6 HN62 single TS4 CB6 CG6 single TS4 CB6 HB61 single TS4 CB6 HB62 single TS4 CG6 CD6 single TS4 CG6 HG61 single TS4 CG6 HG62 single TS4 CD6 O6 double TS4 'N1'' 'C1'' single TS4 'N1'' 'HN1'' single TS4 'C1'' 'C2'' single TS4 'C1'' 'H1'1' single TS4 'C1'' 'H1'2' single TS4 'C2'' 'C3'' single TS4 'C2'' 'H2'1' single TS4 'C2'' 'H2'2' single TS4 'N2'' 'C4'' single TS4 'N2'' 'C3'' single TS4 'N2'' 'HN2'' single TS4 'C3'' 'H3'1' single TS4 'C3'' 'H3'2' single TS4 'C4'' 'C5'' single TS4 'C4'' 'H4'1' single TS4 'C4'' 'H4'2' single TS4 'C5'' 'C6'' single TS4 'C5'' 'H5'1' single TS4 'C5'' 'H5'2' single TS4 'C6'' 'C7'' single TS4 'C6'' 'H6'1' single TS4 'C6'' 'H6'2' single TS4 'C7'' 'N3'' single TS4 'C7'' 'H7'1' single TS4 'C7'' 'H7'2' single TS4 'N3'' HN31 single TS4 'N3'' HN32 single TS4 N1T C1T single TS4 N1T HN1 single TS4 C1T C2T single TS4 C1T H1T1 single TS4 C1T H1T2 single TS4 C2T C3T single TS4 C2T H2T1 single TS4 C2T H2T2 single TS4 C3T N2T single TS4 C3T H3T1 single TS4 C3T H3T2 single TS4 N2T C4T single TS4 N2T H2N single TS4 C4T C5T single TS4 C4T H4T1 single TS4 C4T H4T2 single TS4 C5T C6T single TS4 C5T H5T1 single TS4 C5T H5T2 single TS4 C6T C7T single TS4 C6T H6T1 single TS4 C6T H6T2 single TS4 C7T N3T single TS4 C7T H7T1 single TS4 C7T H7T2 single TS4 N3T HNT1 single TS4 N3T HNT2 single