#
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
ADS      ADS 'ADENOSINE-5'-(DITHIO)PHOSPHATE      ' non-polymer        37  23 M
#
data_comp_ADS
#
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
 ADS           P      P    .         0.000
 ADS           O1P    O    .         0.000
 ADS           S2P    S    .         0.000
 ADS           S3P    S    .         0.000
 ADS           O5*    O    .         0.000
 ADS           C5*    C    .         0.000
 ADS           C4*    C    .         0.000
 ADS           O4*    O    .         0.000
 ADS           C3*    C    .         0.000
 ADS           O3*    O    .         0.000
 ADS           C2*    C    .         0.000
 ADS           O2*    O    .         0.000
 ADS           C1*    C    .         0.000
 ADS           N9     N    .         0.000
 ADS           C8     C    .         0.000
 ADS           N7     N    .         0.000
 ADS           C5     C    .         0.000
 ADS           C6     C    .         0.000
 ADS           N6     N    .         0.000
 ADS           N1     N    .         0.000
 ADS           C2     C    .         0.000
 ADS           N3     N    .         0.000
 ADS           C4     C    .         0.000
 ADS           HSP2   H    .         0.000
 ADS           HSP3   H    .         0.000
 ADS           H5*1   H    .         0.000
 ADS           H5*2   H    .         0.000
 ADS           H4*    H    .         0.000
 ADS           H3*    H    .         0.000
 ADS           HO3*   H    .         0.000
 ADS           H2*    H    .         0.000
 ADS           HO2*   H    .         0.000
 ADS           H1*    H    .         0.000
 ADS           H8     H    .         0.000
 ADS           H2     H    .         0.000
 ADS           HN61   H    .         0.000
 ADS           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
 ADS        P      O1P       double
 ADS        P      S2P       single
 ADS        P      S3P       single
 ADS        P      O5*       single
 ADS        S2P    HSP2      single
 ADS        S3P    HSP3      single
 ADS        O5*    C5*       single
 ADS        C5*    C4*       single
 ADS        C5*    H5*1      single
 ADS        C5*    H5*2      single
 ADS        C4*    O4*       single
 ADS        C4*    C3*       single
 ADS        C4*    H4*       single
 ADS        O4*    C1*       single
 ADS        C3*    O3*       single
 ADS        C3*    C2*       single
 ADS        C3*    H3*       single
 ADS        O3*    HO3*      single
 ADS        C2*    O2*       single
 ADS        C2*    C1*       single
 ADS        C2*    H2*       single
 ADS        O2*    HO2*      single
 ADS        C1*    N9        single
 ADS        C1*    H1*       single
 ADS        N9     C8        single
 ADS        N9     C4        single
 ADS        C8     N7        double
 ADS        C8     H8        single
 ADS        N7     C5        single
 ADS        C5     C6        single
 ADS        C5     C4        double
 ADS        C6     N6        single
 ADS        C6     N1        double
 ADS        N6     HN61      single
 ADS        N6     HN62      single
 ADS        N1     C2        single
 ADS        C2     N3        double
 ADS        C2     H2        single
 ADS        N3     C4        single