# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 13:58:13 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: phenyl ethenesulfonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C=C[S](=O)(=O)Oc1ccccc1
#
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
 PSY  PSY  'phenyl ethenesulfonate   '  ligand  20  12  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PSY
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
 PSY  C1   C  CR16  0  -0.249   3.5538  -0.4153  -0.3166
 PSY  C2   C  CR16  0  -0.252   2.7334  -1.4629   0.0799
 PSY  C3   C  CR16  0  -0.255   3.0679   0.8861  -0.3119
 PSY  C4   C  CR16  0  -0.301   1.4250  -1.2172   0.4750
 PSY  C5   C  CR16  0  -0.290   1.7618   1.1460   0.0781
 PSY  C6   C  CR6   0   0.319   0.9575   0.0868   0.4666
 PSY  O1   O  OC2   0  -0.598  -0.3350   0.3401   0.9061
 PSY  S    S  S     0   1.421  -1.5312   0.4730  -0.1897
 PSY  O2   O  OS    0  -0.622  -2.6130   1.0578   0.5650
 PSY  O3   O  OS    0  -0.629  -1.0060   1.1277  -1.3671
 PSY  C7   C  C1    0  -0.425  -1.8812  -1.1983  -0.5867
 PSY  C8   C  C2    0  -0.417  -2.9743  -1.7889  -0.1317
 PSY  H1   H  HCR6  0   0.266   4.5723  -0.6124  -0.6232
 PSY  H2   H  HCR6  0   0.269   3.1085  -2.4776   0.0833
 PSY  H3   H  HCR6  0   0.269   3.7059   1.7060  -0.6141
 PSY  H4   H  HCR6  0   0.280   0.7840  -2.0280   0.7975
 PSY  H5   H  HCR6  0   0.280   1.3821   2.1589   0.0945
 PSY  H7   H  H     0   0.342  -1.1585  -1.6753  -1.2369
 PSY  H8   H  H     0   0.296  -3.6911  -1.2924   0.5077
 PSY  H8A  H  H     0   0.294  -3.1826  -2.8140  -0.4041

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
 PSY  C3  C1   aromatic  1.389  0.020  1.389
 PSY  C1  C2   aromatic  1.388  0.020  1.388
 PSY  C1  H1   single    0.930  0.020  1.080
 PSY  C2  C4   aromatic  1.389  0.020  1.389
 PSY  C2  H2   single    0.930  0.020  1.080
 PSY  C3  C5   aromatic  1.388  0.020  1.388
 PSY  C3  H3   single    0.930  0.020  1.080
 PSY  C6  C4   aromatic  1.385  0.020  1.385
 PSY  C4  H4   single    0.930  0.020  1.080
 PSY  C5  C6   aromatic  1.386  0.020  1.386
 PSY  C5  H5   single    0.930  0.020  1.080
 PSY  C6  O1   single    1.388  0.020  1.388
 PSY  S   O1   single    1.628  0.020  1.628
 PSY  O3  S    deloc     1.446  0.020  1.446
 PSY  C7  S    single    1.753  0.020  1.753
 PSY  S   O2   deloc     1.443  0.020  1.443
 PSY  C8  C7   double    1.323  0.020  1.323
 PSY  C7  H7   single    0.930  0.020  1.080
 PSY  C8  H8   single    0.930  0.020  1.080
 PSY  C8  H8A  single    0.930  0.020  1.080

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
 PSY  H1   C1  C3  120.07  3.000
 PSY  H1   C1  C2  119.99  3.000
 PSY  C3   C1  C2  119.95  3.000
 PSY  H2   C2  C4  119.46  3.000
 PSY  H2   C2  C1  120.24  3.000
 PSY  C4   C2  C1  120.30  3.000
 PSY  H3   C3  C5  119.45  3.000
 PSY  H3   C3  C1  120.18  3.000
 PSY  C5   C3  C1  120.37  3.000
 PSY  H4   C4  C6  120.46  3.000
 PSY  H4   C4  C2  120.66  3.000
 PSY  C6   C4  C2  118.87  3.000
 PSY  H5   C5  C6  120.51  3.000
 PSY  H5   C5  C3  120.66  3.000
 PSY  C6   C5  C3  118.82  3.000
 PSY  O1   C6  C5  119.32  3.000
 PSY  O1   C6  C4  118.94  3.000
 PSY  C5   C6  C4  121.69  3.000
 PSY  S    O1  C6  119.07  3.000
 PSY  C7   S   O3  108.65  3.000
 PSY  C7   S   O2  110.80  3.000
 PSY  O3   S   O2  120.98  3.000
 PSY  O2   S   O1  103.41  3.000
 PSY  C7   S   O1  102.79  3.000
 PSY  O3   S   O1  108.56  3.000
 PSY  H7   C7  C8  124.14  3.000
 PSY  H7   C7  S   115.00  3.000
 PSY  C8   C7  S   120.84  3.000
 PSY  H8A  C8  H8  117.18  3.000
 PSY  H8A  C8  C7  119.72  3.000
 PSY  H8   C8  C7  123.09  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
 PSY  CONST_01  C6  C5  C3  C1    0.00   0.0  0
 PSY  CONST_02  C6  C4  C2  C1    0.00   0.0  0
 PSY  CONST_03  C5  C3  C1  C2    0.00   0.0  0
 PSY  CONST_04  C5  C6  C4  C2    0.00   0.0  0
 PSY  CONST_05  C4  C2  C1  C3    0.00   0.0  0
 PSY  CONST_06  C4  C6  C5  C3    0.00   0.0  0
 PSY  CONST_07  O1  C6  C4  C2  180.00   0.0  0
 PSY  CONST_08  O1  C6  C5  C3  180.00   0.0  0
 PSY  CONST_09  H5  C5  C3  C1  180.00   0.0  0
 PSY  CONST_10  H4  C4  C2  C1  180.00   0.0  0
 PSY  CONST_11  H3  C3  C1  C2  180.00   0.0  0
 PSY  CONST_12  H2  C2  C1  C3  180.00   0.0  0
 PSY  CONST_13  H1  C1  C2  C4  180.00   0.0  0
 PSY  Var_01    O3  S   O1  C6  -36.28  30.0  2
 PSY  Var_02    C8  C7  S   O1  105.64  30.0  3
 PSY  Var_03    H8  C8  C7  S    -0.90   0.0  2

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
 PSY  plan-1  C1   0.020
 PSY  plan-1  C2   0.020
 PSY  plan-1  C3   0.020
 PSY  plan-1  C4   0.020
 PSY  plan-1  C5   0.020
 PSY  plan-1  C6   0.020
 PSY  plan-1  O1   0.020
 PSY  plan-1  H1   0.020
 PSY  plan-1  H2   0.020
 PSY  plan-1  H3   0.020
 PSY  plan-1  H4   0.020
 PSY  plan-1  H5   0.020
 PSY  plan-2  S    0.020
 PSY  plan-2  C7   0.020
 PSY  plan-2  C8   0.020
 PSY  plan-2  H7   0.020
 PSY  plan-2  H8   0.020
 PSY  plan-2  H8A  0.020

