#
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
ATH      ATH '4-HYDROXY-ACONITATE ION             ' non-polymer        16  13 M
#
data_comp_ATH
#
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
 ATH           C1     C    .         0.000
 ATH           C2     C    .         0.000
 ATH           C3     C    .         0.000
 ATH           C4     C    .         0.000
 ATH           C5     C    .         0.000
 ATH           C6     C    .         0.000
 ATH           O1     O    .         0.000
 ATH           O2     O    .        -1.000
 ATH           O3     O    .         0.000
 ATH           O4     O    .        -1.000
 ATH           O5     O    .         0.000
 ATH           O6     O    .        -1.000
 ATH           OH     O    .         0.000
 ATH           H2     H    .         0.000
 ATH           H4     H    .         0.000
 ATH           HH     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
 ATH        C1     C2        single
 ATH        C1     O1        double
 ATH        C1     O2        single
 ATH        C2     C3        double
 ATH        C2     H2        single
 ATH        C3     C4        single
 ATH        C3     C6        single
 ATH        C4     C5        single
 ATH        C4     OH        single
 ATH        C4     H4        single
 ATH        C5     O3        double
 ATH        C5     O4        single
 ATH        C6     O5        double
 ATH        C6     O6        single
 ATH        OH     HH        single