# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 11:51:58 2022
#   Inital geometry file: a 19 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: SSSS
#
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
 S4P  S4P  'None                     '  ligand  6  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 GRAND
;

data_comp_S4P
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
 S4P  S4  S  S2    0  -0.217   1.9642   0.4425   0.5063
 S4P  S3  S  S2    0  -0.040   0.9311  -1.0586  -0.4499
 S4P  S2  S  S2    0  -0.040  -0.9379  -1.1022   0.4186
 S4P  S1  S  S2    0  -0.217  -2.0364   0.3595  -0.5263
 S4P  H1  H  HSH1  0   0.257   1.6203   1.4578  -0.2998
 S4P  H2  H  HSH1  0   0.257  -1.7338   1.3838   0.2851

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
 S4P  S1  S2  single  2.058  0.020  2.058
 S4P  S4  S3  single  2.058  0.020  2.058
 S4P  S3  S2  single  2.061  0.020  2.061
 S4P  S4  H1  single  1.200  0.020  1.300
 S4P  S1  H2  single  1.200  0.020  1.300

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
 S4P  H1  S4  S3   98.29  3.000
 S4P  S2  S3  S4  105.95  3.000
 S4P  S1  S2  S3  105.99  3.000
 S4P  H2  S1  S2   98.29  3.000

