# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 07:17:15 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: 4-(4-hydroxyphenyl)sulfonylphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)[S](=O)(=O)c2ccc(O)cc2
#
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
 6JD  6JD  4-(4-hydroxyphenyl)sulfonylphenol  ligand  27  17  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6JD
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
 6JD  O01   O  OS    0  -0.659   0.0126   2.2901   1.1938
 6JD  S02   S  S     0   1.220   0.0112   1.5191  -0.0475
 6JD  O03   O  OS    0  -0.659   0.0567   2.2208  -1.3283
 6JD  C04   C  CR6   0  -0.198   1.3800   0.4068   0.0054
 6JD  C05   C  CR16  0  -0.221   1.9725  -0.0154  -1.1776
 6JD  C06   C  CR16  0  -0.371   3.0511  -0.8794  -1.1351
 6JD  C07   C  CR6   0   0.378   3.5436  -1.3235   0.0923
 6JD  O08   O  OH1   0  -0.615   4.5870  -2.1548   0.1918
 6JD  C09   C  CR16  0  -0.325   2.9418  -0.8952   1.2777
 6JD  C10   C  CR16  0  -0.219   1.8659  -0.0317   1.2333
 6JD  C11   C  CR6   0  -0.198  -1.4242   0.4931  -0.0435
 6JD  C12   C  CR16  0  -0.221  -2.0336   0.1625   1.1600
 6JD  C13   C  CR16  0  -0.371  -3.1633  -0.6345   1.1614
 6JD  C14   C  CR6   0   0.378  -3.6897  -1.1035  -0.0426
 6JD  O15   O  OH1   0  -0.614  -4.7826  -1.8727  -0.1007
 6JD  C16   C  CR16  0  -0.325  -3.0706  -0.7674  -1.2486
 6JD  C17   C  CR16  0  -0.218  -1.9437   0.0294  -1.2481
 6JD  H051  H  HCR6  0   0.285   1.6061   0.3239  -2.1371
 6JD  H061  H  HCR6  0   0.288   3.5152  -1.2010  -2.0598
 6JD  H081  H  HOH1  0   0.482   4.9390  -2.3706  -0.6799
 6JD  H091  H  HCR6  0   0.281   3.3283  -1.2336   2.2302
 6JD  H101  H  HCR6  0   0.282   1.4166   0.2981   2.1605
 6JD  H121  H  HCR6  0   0.285  -1.6408   0.5220   2.1014
 6JD  H131  H  HCR6  0   0.288  -3.6402  -0.8837   2.1017
 6JD  H151  H  HOH1  0   0.482  -5.1409  -2.0291   0.7810
 6JD  H161  H  HCR6  0   0.281  -3.4831  -1.1247  -2.1832
 6JD  H171  H  HCR6  0   0.282  -1.4810   0.2881  -2.1910

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
 6JD  O08  C07   single    1.338  0.020  1.338
 6JD  C07  C09   aromatic  1.397  0.020  1.397
 6JD  C07  C06   aromatic  1.395  0.020  1.395
 6JD  C09  C10   aromatic  1.380  0.020  1.380
 6JD  C06  C05   aromatic  1.383  0.020  1.383
 6JD  C10  C04   aromatic  1.391  0.020  1.391
 6JD  C05  C04   aromatic  1.389  0.020  1.389
 6JD  C04  S02   single    1.765  0.020  1.765
 6JD  S02  O03   double    1.461  0.020  1.461
 6JD  S02  O01   double    1.461  0.020  1.461
 6JD  S02  C11   single    1.764  0.020  1.764
 6JD  C11  C12   aromatic  1.389  0.020  1.389
 6JD  C11  C17   aromatic  1.391  0.020  1.391
 6JD  C12  C13   aromatic  1.383  0.020  1.383
 6JD  C17  C16   aromatic  1.380  0.020  1.380
 6JD  C13  C14   aromatic  1.395  0.020  1.395
 6JD  C16  C14   aromatic  1.397  0.020  1.397
 6JD  C14  O15   single    1.338  0.020  1.338
 6JD  C05  H051  single    0.930  0.020  1.080
 6JD  C06  H061  single    0.930  0.020  1.080
 6JD  O08  H081  single    0.850  0.020  0.980
 6JD  C09  H091  single    0.930  0.020  1.080
 6JD  C10  H101  single    0.930  0.020  1.080
 6JD  C12  H121  single    0.930  0.020  1.080
 6JD  C13  H131  single    0.930  0.020  1.080
 6JD  O15  H151  single    0.850  0.020  0.980
 6JD  C16  H161  single    0.930  0.020  1.080
 6JD  C17  H171  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
 6JD  C11   S02  C04  105.34  3.000
 6JD  C11   S02  O03  107.85  3.000
 6JD  C04   S02  O03  107.75  3.000
 6JD  C11   S02  O01  107.80  3.000
 6JD  O03   S02  O01  119.42  3.000
 6JD  C04   S02  O01  107.84  3.000
 6JD  C10   C04  C05  120.46  3.000
 6JD  C05   C04  S02  119.80  3.000
 6JD  C10   C04  S02  119.73  3.000
 6JD  H051  C05  C06  119.18  3.000
 6JD  H051  C05  C04  121.05  3.000
 6JD  C06   C05  C04  119.77  3.000
 6JD  H061  C06  C07  120.35  3.000
 6JD  H061  C06  C05  119.56  3.000
 6JD  C07   C06  C05  120.09  3.000
 6JD  C09   C07  O08  117.61  3.000
 6JD  C09   C07  C06  119.80  3.000
 6JD  O08   C07  C06  122.58  3.000
 6JD  H081  O08  C07  110.89  3.000
 6JD  H091  C09  C10  120.15  3.000
 6JD  H091  C09  C07  119.82  3.000
 6JD  C10   C09  C07  120.03  3.000
 6JD  H101  C10  C09  119.14  3.000
 6JD  H101  C10  C04  121.01  3.000
 6JD  C09   C10  C04  119.85  3.000
 6JD  C17   C11  C12  120.47  3.000
 6JD  C17   C11  S02  119.71  3.000
 6JD  C12   C11  S02  119.82  3.000
 6JD  H121  C12  C13  119.18  3.000
 6JD  H121  C12  C11  121.05  3.000
 6JD  C13   C12  C11  119.78  3.000
 6JD  H131  C13  C14  120.37  3.000
 6JD  H131  C13  C12  119.55  3.000
 6JD  C14   C13  C12  120.08  3.000
 6JD  C16   C14  O15  117.58  3.000
 6JD  O15   C14  C13  122.62  3.000
 6JD  C16   C14  C13  119.80  3.000
 6JD  H151  O15  C14  110.92  3.000
 6JD  H161  C16  C17  120.14  3.000
 6JD  H161  C16  C14  119.82  3.000
 6JD  C17   C16  C14  120.03  3.000
 6JD  H171  C17  C16  119.14  3.000
 6JD  H171  C17  C11  121.02  3.000
 6JD  C16   C17  C11  119.84  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
 6JD  CONST_01  C07   C09  C10  C04    0.00   0.0  0
 6JD  CONST_02  C07   C06  C05  C04    0.00   0.0  0
 6JD  CONST_03  C09   C07  C06  C05    0.00   0.0  0
 6JD  CONST_04  C09   C10  C04  C05    0.00   0.0  0
 6JD  CONST_05  C10   C09  C07  C06    0.00   0.0  0
 6JD  CONST_06  C10   C04  C05  C06    0.00   0.0  0
 6JD  CONST_07  C14   C13  C12  C11    0.00   0.0  0
 6JD  CONST_08  C14   C16  C17  C11    0.00   0.0  0
 6JD  CONST_09  C16   C17  C11  C12    0.00   0.0  0
 6JD  CONST_10  C16   C14  C13  C12    0.00   0.0  0
 6JD  CONST_11  C17   C11  C12  C13    0.00   0.0  0
 6JD  CONST_12  C17   C16  C14  C13    0.00   0.0  0
 6JD  CONST_13  C09   C10  C04  S02  180.00   0.0  0
 6JD  CONST_14  C06   C05  C04  S02  180.00   0.0  0
 6JD  CONST_15  C13   C12  C11  S02  180.00   0.0  0
 6JD  CONST_16  C16   C17  C11  S02  180.00   0.0  0
 6JD  CONST_17  O08   C07  C06  C05  180.00   0.0  0
 6JD  CONST_18  C10   C09  C07  O08  180.00   0.0  0
 6JD  CONST_19  O15   C14  C13  C12  180.00   0.0  0
 6JD  CONST_20  C17   C16  C14  O15  180.00   0.0  0
 6JD  CONST_21  H091  C09  C10  C04  180.00   0.0  0
 6JD  CONST_22  H061  C06  C05  C04  180.00   0.0  0
 6JD  CONST_23  H101  C10  C04  C05  180.00   0.0  0
 6JD  CONST_24  H051  C05  C06  C07  180.00   0.0  0
 6JD  CONST_25  H131  C13  C12  C11  180.00   0.0  0
 6JD  CONST_26  H161  C16  C17  C11  180.00   0.0  0
 6JD  CONST_27  H171  C17  C11  C12  180.00   0.0  0
 6JD  CONST_28  H121  C12  C13  C14  180.00   0.0  0
 6JD  Var_01    C12   C11  S02  C04   92.24  30.0  2
 6JD  Var_02    C11   S02  C04  C05   92.79  30.0  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
 6JD  plan-1  S02   0.020
 6JD  plan-1  C04   0.020
 6JD  plan-1  C05   0.020
 6JD  plan-1  C06   0.020
 6JD  plan-1  C07   0.020
 6JD  plan-1  O08   0.020
 6JD  plan-1  C09   0.020
 6JD  plan-1  C10   0.020
 6JD  plan-1  H051  0.020
 6JD  plan-1  H061  0.020
 6JD  plan-1  H091  0.020
 6JD  plan-1  H101  0.020
 6JD  plan-2  S02   0.020
 6JD  plan-2  C11   0.020
 6JD  plan-2  C12   0.020
 6JD  plan-2  C13   0.020
 6JD  plan-2  C14   0.020
 6JD  plan-2  O15   0.020
 6JD  plan-2  C16   0.020
 6JD  plan-2  C17   0.020
 6JD  plan-2  H121  0.020
 6JD  plan-2  H131  0.020
 6JD  plan-2  H161  0.020
 6JD  plan-2  H171  0.020

