# 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 PGD PGD '2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,' non-polymer 71 47 M # data_comp_PGD # 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 PGD PB P . 0.000 PGD O1B O . 0.000 PGD O2B O . 0.000 PGD O3B O . 0.000 PGD O3A O . 0.000 PGD PA P . 0.000 PGD O1A O . 0.000 PGD O2A O . 0.000 PGD 'O5'' O . 0.000 PGD 'C5'' C . 0.000 PGD 'C4'' C . 0.000 PGD 'O4'' O . 0.000 PGD 'C3'' C . 0.000 PGD 'O3'' O . 0.000 PGD 'C2'' C . 0.000 PGD 'O2'' O . 0.000 PGD 'C1'' C . 0.000 PGD N9 N . 0.000 PGD C8 C . 0.000 PGD N7 N . 0.000 PGD C5 C . 0.000 PGD C6 C . 0.000 PGD O6 O . 0.000 PGD N1 N . 0.000 PGD C2 C . 0.000 PGD N2 N . 0.000 PGD N3 N . 0.000 PGD C4 C . 0.000 PGD C10 C . 0.000 PGD C11 C . 0.000 PGD O11 O . 0.000 PGD C12 C . 0.000 PGD S12 S . 0.000 PGD C13 C . 0.000 PGD S13 S . 0.000 PGD C14 C . 0.000 PGD N15 N . 0.000 PGD C16 C . 0.000 PGD C17 C . 0.000 PGD O17 O . 0.000 PGD N18 N . 0.000 PGD C19 C . 0.000 PGD N19 N . 0.000 PGD N20 N . 0.000 PGD C21 C . 0.000 PGD N22 N . 0.000 PGD C23 C . 0.000 PGD HOB2 H . 0.000 PGD HOA2 H . 0.000 PGD 'H1'' H . 0.000 PGD 'H2'' H . 0.000 PGD 'H3'' H . 0.000 PGD 'H4'' H . 0.000 PGD 'HO2'' H . 0.000 PGD 'HO3'' H . 0.000 PGD 'H5'1' H . 0.000 PGD 'H5'2' H . 0.000 PGD H8 H . 0.000 PGD HN1 H . 0.000 PGD HN21 H . 0.000 PGD HN22 H . 0.000 PGD H101 H . 0.000 PGD H102 H . 0.000 PGD H11 H . 0.000 PGD H12 H . 0.000 PGD H13 H . 0.000 PGD H14 H . 0.000 PGD H191 H . 0.000 PGD H192 H . 0.000 PGD H22 H . 0.000 PGD H23 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 PGD PB 'O5'' single PGD PB O1B double PGD PB O2B single PGD PB O3B single PGD O2B HOB2 single PGD O3B PA single PGD O3A PA single PGD O3A C10 single PGD PA O1A double PGD PA O2A single PGD O2A HOA2 single PGD 'O5'' 'C5'' single PGD 'C5'' 'C4'' single PGD 'C5'' 'H5'1' single PGD 'C5'' 'H5'2' single PGD 'C4'' 'O4'' single PGD 'C4'' 'C3'' single PGD 'C4'' 'H4'' single PGD 'O4'' 'C1'' single PGD 'C3'' 'O3'' single PGD 'C3'' 'C2'' single PGD 'C3'' 'H3'' single PGD 'O3'' 'HO3'' single PGD 'C2'' 'O2'' single PGD 'C2'' 'C1'' single PGD 'C2'' 'H2'' single PGD 'O2'' 'HO2'' single PGD 'C1'' N9 single PGD 'C1'' 'H1'' single PGD N9 C8 single PGD N9 C4 single PGD C8 N7 double PGD C8 H8 single PGD N7 C5 single PGD C5 C6 single PGD C5 C4 double PGD C6 O6 double PGD C6 N1 single PGD N1 C2 single PGD N1 HN1 single PGD C2 N2 single PGD C2 N3 double PGD N2 HN21 single PGD N2 HN22 single PGD N3 C4 single PGD C10 C11 single PGD C10 H101 single PGD C10 H102 single PGD C11 C12 single PGD C11 O11 single PGD C11 H11 single PGD O11 C23 single PGD C12 C13 double PGD C12 S12 single PGD S12 H12 single PGD C13 C14 single PGD C13 S13 single PGD S13 H13 single PGD C14 N15 single PGD C14 C23 single PGD C14 H14 single PGD N15 C16 double PGD C16 C17 single PGD C16 C21 single PGD C17 N18 single PGD C17 O17 double PGD N18 C19 double PGD C19 N19 single PGD C19 N20 single PGD N19 H191 single PGD N19 H192 single PGD N20 C21 double PGD C21 N22 single PGD N22 C23 single PGD N22 H22 single PGD C23 H23 single