# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 23:45:29 2020
#   Inital geometry file: a 25 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: SS[SH](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
 S5S  S5S  'None                     '  ligand  9  5  .  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_S5S
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
 S5S  S1   S  S2    0  -0.505   1.2409   2.0568  -0.0065
 S5S  S2   S  SH1   0   0.006  -0.6387   0.6900   0.0360
 S5S  S3   S  S2    0  -0.005   0.2433  -1.0693  -0.9314
 S5S  S4   S  S2    0  -0.209   2.1464  -1.1317  -0.2968
 S5S  S5   S  S2    0  -0.359  -2.6939  -0.5576  -0.2521
 S5S  HS1  H  HSH1  0   0.235   1.7610   1.5849   1.1312
 S5S  HS5  H  HSH1  0   0.277  -3.3089   0.2354   0.6350
 S5S  HS2  H  HSH1  0   0.299  -1.0318   1.4114  -1.0161
 S5S  HS4  H  HSH1  0   0.261   1.9610  -1.8552   0.8225

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
 S5S  S1  S2   single  2.324  0.020  2.324
 S5S  S1  HS1  single  1.200  0.020  1.300
 S5S  S3  S2   single  2.193  0.020  2.193
 S5S  S2  S5   single  2.421  0.020  2.421
 S5S  S4  S3   single  2.007  0.020  2.007
 S5S  S5  HS5  single  1.200  0.020  1.300
 S5S  S2  HS2  single  1.200  0.020  1.300
 S5S  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
 S5S  HS1  S1  S2   95.25  3.000
 S5S  HS2  S2  S5   86.25  3.000
 S5S  HS2  S2  S3  101.79  3.000
 S5S  S5   S2  S3   82.85  3.000
 S5S  HS2  S2  S1   84.60  3.000
 S5S  S5   S2  S1  170.79  3.000
 S5S  S3   S2  S1   97.96  3.000
 S5S  S4   S3  S2  105.47  3.000
 S5S  HS4  S4  S3   98.57  3.000
 S5S  HS5  S5  S2   90.34  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
 S5S  Var_01  S5  S2  S3  S4  -154.02  30.0  3

