# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 13:06:27 2020
#   Inital geometry file: a 33 line input string
#   Ligand name: disulfate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][S](=O)(=O)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
 PSL  PSL  'disulfate                '  ligand  9  9  .  2021-08-20  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PSL
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
 PSL  S1  S  S     0   1.566  -1.4846  -0.0276   0.0299
 PSL  O1  O  OS   -1  -0.734  -2.3405   0.4656   1.1062
 PSL  O2  O  OS    0  -0.730  -1.6977  -1.4314  -0.3094
 PSL  O3  O  OS    0  -0.729  -1.3660   0.8684  -1.1165
 PSL  S2  S  S     0   1.567   1.4428   0.0484  -0.0412
 PSL  O4  O  OS    0  -0.731   1.6318   1.4517  -0.3965
 PSL  O5  O  OC2   0  -0.746  -0.0011   0.0080   0.7948
 PSL  O6  O  OS    0  -0.734   2.3534  -0.4349   0.9939
 PSL  O7  O  OS   -1  -0.730   1.2733  -0.8533  -1.1765

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
 PSL  S1  O1  deloc   1.461  0.020  1.461
 PSL  S1  O2  deloc   1.460  0.020  1.460
 PSL  S1  O3  deloc   1.460  0.020  1.460
 PSL  S1  O5  single  1.669  0.020  1.669
 PSL  S2  O4  deloc   1.460  0.020  1.460
 PSL  S2  O5  single  1.669  0.020  1.669
 PSL  S2  O6  deloc   1.461  0.020  1.461
 PSL  S2  O7  deloc   1.460  0.020  1.460

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
 PSL  O5  S1  O3  105.93  3.000
 PSL  O5  S1  O2  104.87  3.000
 PSL  O3  S1  O2  114.81  3.000
 PSL  O5  S1  O1  100.13  3.000
 PSL  O3  S1  O1  114.77  3.000
 PSL  O2  S1  O1  114.22  3.000
 PSL  O7  S2  O6  114.78  3.000
 PSL  O7  S2  O5  105.91  3.000
 PSL  O6  S2  O5  100.15  3.000
 PSL  O7  S2  O4  114.81  3.000
 PSL  O6  S2  O4  114.19  3.000
 PSL  O5  S2  O4  104.90  3.000
 PSL  S2  O5  S1  122.67  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 PSL  Var_01  O4  S2  O5  S1  81.89  30.0  3

