#
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
AGS      AGS 'PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE' non-polymer        47  31 M
#
data_comp_AGS
#
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
 AGS           PG     P    .         0.000
 AGS           S1G    S    .         0.000
 AGS           O2G    O    .         0.000
 AGS           O3G    O    .         0.000
 AGS           PB     P    .         0.000
 AGS           O1B    O    .         0.000
 AGS           O2B    O    .         0.000
 AGS           O3B    O    .         0.000
 AGS           PA     P    .         0.000
 AGS           O1A    O    .         0.000
 AGS           O2A    O    .         0.000
 AGS           O3A    O    .         0.000
 AGS           O5*    O    .         0.000
 AGS           C5*    C    .         0.000
 AGS           C4*    C    .         0.000
 AGS           O4*    O    .         0.000
 AGS           C3*    C    .         0.000
 AGS           O3*    O    .         0.000
 AGS           C2*    C    .         0.000
 AGS           O2*    O    .         0.000
 AGS           C1*    C    .         0.000
 AGS           N9     N    .         0.000
 AGS           C8     C    .         0.000
 AGS           N7     N    .         0.000
 AGS           C5     C    .         0.000
 AGS           C6     C    .         0.000
 AGS           N6     N    .         0.000
 AGS           N1     N    .         0.000
 AGS           C2     C    .         0.000
 AGS           N3     N    .         0.000
 AGS           C4     C    .         0.000
 AGS           HOG2   H    .         0.000
 AGS           HOB2   H    .         0.000
 AGS           HOA2   H    .         0.000
 AGS           HSG    H    .         0.000
 AGS           H5*1   H    .         0.000
 AGS           H5*2   H    .         0.000
 AGS           H4*    H    .         0.000
 AGS           H3*    H    .         0.000
 AGS           HO3*   H    .         0.000
 AGS           H2*    H    .         0.000
 AGS           HO2*   H    .         0.000
 AGS           H1*    H    .         0.000
 AGS           H8     H    .         0.000
 AGS           H2     H    .         0.000
 AGS           HN61   H    .         0.000
 AGS           HN62   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
 AGS        PG     O3B       single
 AGS        PG     S1G       single
 AGS        PG     O2G       single
 AGS        PG     O3G       double
 AGS        S1G    HSG       single
 AGS        O2G    HOG2      single
 AGS        PB     O1B       double
 AGS        PB     O2B       single
 AGS        PB     O3B       single
 AGS        PB     O3A       single
 AGS        O2B    HOB2      single
 AGS        PA     O1A       double
 AGS        PA     O2A       single
 AGS        PA     O3A       single
 AGS        PA     O5*       single
 AGS        O2A    HOA2      single
 AGS        O5*    C5*       single
 AGS        C5*    C4*       single
 AGS        C5*    H5*1      single
 AGS        C5*    H5*2      single
 AGS        C4*    O4*       single
 AGS        C4*    C3*       single
 AGS        C4*    H4*       single
 AGS        O4*    C1*       single
 AGS        C3*    O3*       single
 AGS        C3*    C2*       single
 AGS        C3*    H3*       single
 AGS        O3*    HO3*      single
 AGS        C2*    O2*       single
 AGS        C2*    C1*       single
 AGS        C2*    H2*       single
 AGS        O2*    HO2*      single
 AGS        C1*    N9        single
 AGS        C1*    H1*       single
 AGS        N9     C8        single
 AGS        N9     C4        single
 AGS        C8     N7        double
 AGS        C8     H8        single
 AGS        N7     C5        single
 AGS        C5     C6        single
 AGS        C5     C4        double
 AGS        C6     N6        single
 AGS        C6     N1        double
 AGS        N6     HN61      single
 AGS        N6     HN62      single
 AGS        N1     C2        single
 AGS        C2     N3        double
 AGS        C2     H2        single
 AGS        N3     C4        single