# 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 MGD MGD '2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,' non-polymer 73 47 M # data_comp_MGD # 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 MGD PB P . 0.000 MGD O1B O . 0.000 MGD O2B O . 0.000 MGD O3B O . 0.000 MGD O3A O . 0.000 MGD PA P . 0.000 MGD O1A O . 0.000 MGD O2A O . 0.000 MGD 'O5'' O . 0.000 MGD 'C5'' C . 0.000 MGD 'C4'' C . 0.000 MGD 'O4'' O . 0.000 MGD 'C3'' C . 0.000 MGD 'O3'' O . 0.000 MGD 'C2'' C . 0.000 MGD 'O2'' O . 0.000 MGD 'C1'' C . 0.000 MGD N9 N . 0.000 MGD C8 C . 0.000 MGD N7 N . 0.000 MGD C5 C . 0.000 MGD C6 C . 0.000 MGD O6 O . 0.000 MGD N1 N . 0.000 MGD C2 C . 0.000 MGD N2 N . 0.000 MGD N3 N . 0.000 MGD C4 C . 0.000 MGD C10 C . 0.000 MGD C11 C . 0.000 MGD O11 O . 0.000 MGD C12 C . 0.000 MGD S12 S . 0.000 MGD C13 C . 0.000 MGD S13 S . 0.000 MGD C14 C . 0.000 MGD N15 N . 0.000 MGD C16 C . 0.000 MGD C17 C . 0.000 MGD O17 O . 0.000 MGD N18 N . 0.000 MGD C19 C . 0.000 MGD N19 N . 0.000 MGD N20 N . 0.000 MGD C21 C . 0.000 MGD N22 N . 0.000 MGD C23 C . 0.000 MGD HOB2 H . 0.000 MGD HOA2 H . 0.000 MGD 'H1'' H . 0.000 MGD 'H2'' H . 0.000 MGD 'H3'' H . 0.000 MGD 'H4'' H . 0.000 MGD 'HO2'' H . 0.000 MGD 'HO3'' H . 0.000 MGD 'H5'1' H . 0.000 MGD 'H5'2' H . 0.000 MGD H8 H . 0.000 MGD HN1 H . 0.000 MGD HN21 H . 0.000 MGD HN22 H . 0.000 MGD H101 H . 0.000 MGD H102 H . 0.000 MGD H11 H . 0.000 MGD H12 H . 0.000 MGD H13 H . 0.000 MGD H14 H . 0.000 MGD H15 H . 0.000 MGD H18 H . 0.000 MGD H191 H . 0.000 MGD H192 H . 0.000 MGD H22 H . 0.000 MGD 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 MGD PB 'O5'' single MGD PB O1B double MGD PB O2B single MGD PB O3B single MGD O2B HOB2 single MGD O3B PA single MGD O3A PA single MGD O3A C10 single MGD PA O1A double MGD PA O2A single MGD O2A HOA2 single MGD 'O5'' 'C5'' single MGD 'C5'' 'C4'' single MGD 'C5'' 'H5'1' single MGD 'C5'' 'H5'2' single MGD 'C4'' 'O4'' single MGD 'C4'' 'C3'' single MGD 'C4'' 'H4'' single MGD 'O4'' 'C1'' single MGD 'C3'' 'O3'' single MGD 'C3'' 'C2'' single MGD 'C3'' 'H3'' single MGD 'O3'' 'HO3'' single MGD 'C2'' 'O2'' single MGD 'C2'' 'C1'' single MGD 'C2'' 'H2'' single MGD 'O2'' 'HO2'' single MGD 'C1'' N9 single MGD 'C1'' 'H1'' single MGD N9 C8 single MGD N9 C4 single MGD C8 N7 double MGD C8 H8 single MGD N7 C5 single MGD C5 C6 single MGD C5 C4 double MGD C6 O6 double MGD C6 N1 single MGD N1 C2 single MGD N1 HN1 single MGD C2 N2 single MGD C2 N3 double MGD N2 HN21 single MGD N2 HN22 single MGD N3 C4 single MGD C10 C11 single MGD C10 H101 single MGD C10 H102 single MGD C11 C12 single MGD C11 O11 single MGD C11 H11 single MGD O11 C23 single MGD C12 C13 double MGD C12 S12 single MGD S12 H12 single MGD C13 C14 single MGD C13 S13 single MGD S13 H13 single MGD C14 N15 single MGD C14 C23 single MGD C14 H14 single MGD N15 C16 single MGD N15 H15 single MGD C16 C17 single MGD C16 C21 double MGD C17 N18 single MGD C17 O17 double MGD N18 C19 single MGD N18 H18 single MGD C19 N19 single MGD C19 N20 double MGD N19 H191 single MGD N19 H192 single MGD N20 C21 single MGD C21 N22 single MGD N22 C23 single MGD N22 H22 single MGD C23 H23 single