# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 22:06:50 2020
#   Inital geometry file: a 22 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: S[S](S)=S
#
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
 S4H  S4H  'None                     '  ligand  6  4  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_S4H
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
 S4H  S1   S  S2    0  -0.212   1.5556  -0.8335  -0.3575
 S4H  S2   S  S3    0   0.198  -0.0014   0.3205   0.5525
 S4H  S3   S  S1    0  -0.327  -0.2373   2.0291  -0.3290
 S4H  S4   S  S2    0  -0.211  -1.4685  -1.0885  -0.1275
 S4H  HS1  H  HSH1  0   0.280   2.4501  -0.4958   0.5809
 S4H  HS4  H  HSH1  0   0.272  -2.4911  -0.3189   0.2717

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
 S4H  S1  S2   single  2.141  0.020  2.141
 S4H  S1  HS1  single  1.200  0.020  1.300
 S4H  S4  S2   single  2.145  0.020  2.145
 S4H  S2  S3   double  1.937  0.020  1.937
 S4H  S4  HS4  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
 S4H  HS1  S1  S2   92.98  3.000
 S4H  S4   S2  S3  110.60  3.000
 S4H  S3   S2  S1  111.75  3.000
 S4H  S4   S2  S1   90.49  3.000
 S4H  HS4  S4  S2   92.88  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
 S4H  plan-1  S1  0.020
 S4H  plan-1  S2  0.020
 S4H  plan-1  S3  0.020
 S4H  plan-1  S4  0.020

