# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 12:18:07 2022
#   Inital geometry file: a 18 line input string
#   Ligand name: sulfite
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][S]([O-])=O
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 SO3  SO3  'sulfite                  '  ligand  4  4  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 SO3  S   S  S3   0   0.862  -5.9222   0.6879  17.2688
 SO3  O1  O  O    0  -0.954  -4.8394   1.7780  17.3491
 SO3  O2  O  OS  -1  -0.954  -7.1216   1.3174  16.5360
 SO3  O3  O  OS  -1  -0.954  -5.3683  -0.4108  16.3436

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.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 SO3  S  O1  double  1.539  0.020  1.539
 SO3  S  O2  single  1.540  0.020  1.540
 SO3  S  O3  single  1.539  0.020  1.539

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  O3  S  O2  106.61  3.000
 SO3  O3  S  O1  106.49  3.000
 SO3  O2  S  O1  106.46  3.000

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 SO3  plan-1  S   0.020
 SO3  plan-1  O1  0.020
 SO3  plan-1  O2  0.020
 SO3  plan-1  O3  0.020

