# 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 GCG GCG 'BIS(GAMMA-GLUTAMYL-CYSTEINYL-GLYCINY' non-polymer 97 48 M # data_comp_GCG # 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 GCG C1 C . 0.000 GCG CA1 C . 0.000 GCG O11 O . 0.000 GCG O21 O . 0.000 GCG CB1 C . 0.000 GCG N1 N . 0.000 GCG CG1 C . 0.000 GCG CD1 C . 0.000 GCG OD1 O . 0.000 GCG N2 N . 0.000 GCG CA2 C . 0.000 GCG C2 C . 0.000 GCG O2 O . 0.000 GCG CB2 C . 0.000 GCG SG2 S . 0.000 GCG N3 N . 0.000 GCG CA3 C . 0.000 GCG C3 C . 0.000 GCG O3 O . 0.000 GCG N1S N . 0.000 GCG C2S C . 0.000 GCG C3S C . 0.000 GCG C4S C . 0.000 GCG C5S C . 0.000 GCG C7S C . 0.000 GCG N6S N . 0.000 GCG C8S C . 0.000 GCG C9S C . 0.000 GCG N10S N . 0.000 GCG C5 C . 0.000 GCG N5 N . 0.000 GCG CA5 C . 0.000 GCG O5 O . 0.000 GCG C6 C . 0.000 GCG N6 N . 0.000 GCG CA6 C . 0.000 GCG O6 O . 0.000 GCG CB6 C . 0.000 GCG SG6 S . 0.000 GCG CD7 C . 0.000 GCG C7 C . 0.000 GCG CA7 C . 0.000 GCG O17 O . 0.000 GCG O27 O . 0.000 GCG CB7 C . 0.000 GCG N7 N . 0.000 GCG CG7 C . 0.000 GCG OD7 O . 0.000 GCG HA1 H . 0.000 GCG HO11 H . 0.000 GCG HN11 H . 0.000 GCG HN12 H . 0.000 GCG HB11 H . 0.000 GCG HB12 H . 0.000 GCG HG11 H . 0.000 GCG HG12 H . 0.000 GCG H2 H . 0.000 GCG HA2 H . 0.000 GCG HB21 H . 0.000 GCG HB22 H . 0.000 GCG HG2 H . 0.000 GCG H3 H . 0.000 GCG HA31 H . 0.000 GCG HA32 H . 0.000 GCG HNS1 H . 0.000 GCG H2S1 H . 0.000 GCG H2S2 H . 0.000 GCG H3S1 H . 0.000 GCG H3S2 H . 0.000 GCG H4S1 H . 0.000 GCG H4S2 H . 0.000 GCG H5S1 H . 0.000 GCG H5S2 H . 0.000 GCG HNS6 H . 0.000 GCG H7S1 H . 0.000 GCG H7S2 H . 0.000 GCG H8S1 H . 0.000 GCG H8S2 H . 0.000 GCG H9S1 H . 0.000 GCG H9S2 H . 0.000 GCG H10S H . 0.000 GCG H5 H . 0.000 GCG HA51 H . 0.000 GCG HA52 H . 0.000 GCG H6 H . 0.000 GCG HA6 H . 0.000 GCG HB61 H . 0.000 GCG HB62 H . 0.000 GCG HG6 H . 0.000 GCG HA7 H . 0.000 GCG HO17 H . 0.000 GCG HB71 H . 0.000 GCG HB72 H . 0.000 GCG HN71 H . 0.000 GCG HN72 H . 0.000 GCG HG71 H . 0.000 GCG HG72 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 GCG C1 O11 single GCG C1 O21 double GCG C1 CA1 single GCG CA1 CB1 single GCG CA1 N1 single GCG CA1 HA1 single GCG O11 HO11 single GCG CB1 CG1 single GCG CB1 HB11 single GCG CB1 HB12 single GCG N1 HN11 single GCG N1 HN12 single GCG CG1 CD1 single GCG CG1 HG11 single GCG CG1 HG12 single GCG CD1 OD1 double GCG CD1 N2 single GCG N2 CA2 single GCG N2 H2 single GCG CA2 C2 single GCG CA2 CB2 single GCG CA2 HA2 single GCG C2 O2 double GCG C2 N3 single GCG CB2 SG2 single GCG CB2 HB21 single GCG CB2 HB22 single GCG SG2 HG2 single GCG N3 CA3 single GCG N3 H3 single GCG CA3 C3 single GCG CA3 HA31 single GCG CA3 HA32 single GCG C3 O3 double GCG C3 N1S single GCG N1S C2S single GCG N1S HNS1 single GCG C2S C3S single GCG C2S H2S1 single GCG C2S H2S2 single GCG C3S C4S single GCG C3S H3S1 single GCG C3S H3S2 single GCG C4S C5S single GCG C4S H4S1 single GCG C4S H4S2 single GCG C5S N6S single GCG C5S H5S1 single GCG C5S H5S2 single GCG C7S N6S single GCG C7S C8S single GCG C7S H7S1 single GCG C7S H7S2 single GCG N6S HNS6 single GCG C8S C9S single GCG C8S H8S1 single GCG C8S H8S2 single GCG C9S N10S single GCG C9S H9S1 single GCG C9S H9S2 single GCG N10S C5 single GCG N10S H10S single GCG C5 CA5 single GCG C5 O5 double GCG N5 CA5 single GCG N5 H5 single GCG N5 C6 single GCG CA5 HA51 single GCG CA5 HA52 single GCG C6 CA6 single GCG C6 O6 double GCG N6 CA6 single GCG N6 H6 single GCG N6 CD7 single GCG CA6 CB6 single GCG CA6 HA6 single GCG CB6 SG6 single GCG CB6 HB61 single GCG CB6 HB62 single GCG SG6 HG6 single GCG CD7 CG7 single GCG CD7 OD7 double GCG C7 O17 single GCG C7 O27 double GCG C7 CA7 single GCG CA7 CB7 single GCG CA7 N7 single GCG CA7 HA7 single GCG O17 HO17 single GCG CB7 CG7 single GCG CB7 HB71 single GCG CB7 HB72 single GCG N7 HN71 single GCG N7 HN72 single GCG CG7 HG71 single GCG CG7 HG72 single