#
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
SO3     SO3      "SULFITE ION"     NON-POLYMER     4     4     .     
#
data_comp_SO3
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
SO3     S       S       S3      0       -5.979      0.717       17.353      
SO3     O1      O       O       0       -5.035      1.876       17.325      
SO3     O2      O       OS      -1      -7.003      1.053       16.315      
SO3     O3      O       OS      -1      -5.199      -0.407      16.748      
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.aromatic
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
SO3           S          O1      DOUBLE       n     1.496   0.019
SO3           S          O2      SINGLE       n     1.496   0.019
SO3           S          O3      SINGLE       n     1.496   0.019
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
SO3          O1           S          O2     104.222    1.50
SO3          O1           S          O3     104.222    1.50
SO3          O2           S          O3     104.222    1.50
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
SO3 SMILES           ACDLabs              10.04 "[O-]S([O-])=O"
SO3 SMILES_CANONICAL CACTVS               3.341 "[O-][S]([O-])=O"
SO3 SMILES           CACTVS               3.341 "[O-][S]([O-])=O"
SO3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[O-]S(=O)[O-]"
SO3 SMILES           "OpenEye OEToolkits" 1.5.0 "[O-]S(=O)[O-]"
SO3 InChI            InChI                1.03  "InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-2"
SO3 InChIKey         InChI                1.03  LSNNMFCWUKXFEE-UHFFFAOYSA-L
SO3 ?                acedrg               202         "dictionary generator"                  
SO3 ?                acedrg_database      11          "data source"                           
SO3 ?                rdkit                2017.03.2   "Chemoinformatics tool"
SO3 ?                refmac5              5.8.0189    "optimization tool"