# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 12:19:31 2022
#   Inital geometry file: a 21 line input string
#   Ligand name: sulfate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][S]([O-])(=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
 SO4  SO4  'sulfate                  '  ligand  5  5  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SO4
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
 SO4  S   S  S    0   1.474  16.5170  34.9547  5.4718
 SO4  O1  O  OS   0  -0.869  17.8362  34.8083  4.7766
 SO4  O2  O  OS   0  -0.868  16.6534  35.9274  6.6034
 SO4  O3  O  OS  -1  -0.869  15.4961  35.4603  4.4975
 SO4  O4  O  OS  -1  -0.868  16.0830  33.6233  6.0060

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
 SO4  S  O1  deloc  1.498  0.020  1.498
 SO4  S  O2  deloc  1.498  0.020  1.498
 SO4  S  O3  deloc  1.499  0.020  1.499
 SO4  S  O4  deloc  1.499  0.020  1.499

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
 SO4  O4  S  O3  109.51  3.000
 SO4  O4  S  O2  109.50  3.000
 SO4  O3  S  O2  109.51  3.000
 SO4  O4  S  O1  109.48  3.000
 SO4  O3  S  O1  109.33  3.000
 SO4  O2  S  O1  109.49  3.000

