# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 25 21:25:57 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: [3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-oxidanyl-phenyl] hydrogen sulfate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)/C=C/c2cc(O)cc(O[S](O)(=O)=O)c2
#
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
 R3S  R3S  '[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-oxidanyl-phenyl] hydrogen sulfate'  ligand  33  21  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_R3S
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
 R3S  C01   C  CR16  0  -0.334  -6.0543  -0.4670   0.1281
 R3S  C02   C  CR16  0  -0.230  -4.7631  -0.9668   0.1077
 R3S  C03   C  CR6   0   0.078  -3.6485  -0.1312   0.0232
 R3S  C04   C  CR16  0  -0.240  -3.8847   1.2478  -0.0505
 R3S  C05   C  CR16  0  -0.334  -5.1652   1.7626  -0.0437
 R3S  C06   C  CR6   0   0.350  -6.2662   0.9050   0.0454
 R3S  C07   C  C1    0  -0.268  -2.3178  -0.7227   0.0073
 R3S  C08   C  C1    0  -0.286  -1.1537  -0.0664   0.0917
 R3S  C09   C  CR6   0   0.248   0.1728  -0.6815   0.0763
 R3S  C10   C  CR16  0  -0.441   0.4084  -1.9895  -0.3498
 R3S  C11   C  CR6   0   0.436   1.6944  -2.5273  -0.3223
 R3S  C12   C  CR16  0  -0.406   2.7696  -1.7607   0.1260
 R3S  C13   C  CR6   0   0.358   2.5092  -0.4655   0.5359
 R3S  C14   C  CR16  0  -0.410   1.2518   0.0939   0.5065
 R3S  O15   O  OC2   0  -0.535   3.5380   0.3180   1.0516
 R3S  O16   O  OH1   0  -0.690   1.8507  -3.7899  -0.7555
 R3S  O17   O  OH1   0  -0.681  -7.4916   1.4538   0.0558
 R3S  S18   S  S     0   1.635   4.4458   1.2009   0.0704
 R3S  O19   O  OS    0  -0.660   4.6976   0.4749  -1.1434
 R3S  O20   O  OS    0  -0.685   3.5249   2.4591  -0.2215
 R3S  O21   O  OS    0  -0.587   5.4819   1.7017   0.9174
 R3S  H10   H  HCR6  0   0.258  -0.4023  -2.6071  -0.7182
 R3S  H01   H  HCR6  0   0.256  -6.8895  -1.1496   0.2039
 R3S  H02   H  HCR6  0   0.247  -4.6258  -2.0390   0.1666
 R3S  H12   H  HCR6  0   0.278   3.7751  -2.1609   0.1609
 R3S  H04   H  HCR6  0   0.275  -3.0582   1.9415  -0.1372
 R3S  H14   H  HCR6  0   0.266   1.0955   1.1104   0.8405
 R3S  H05   H  HCR6  0   0.222  -5.3232   2.8338  -0.1053
 R3S  HO16  H  HOH1  0   0.447   2.7753  -4.0576  -0.7038
 R3S  H07   H  H     0   0.242  -2.3028  -1.8064  -0.0615
 R3S  HO17  H  HOH1  0   0.462  -8.1662   0.7684   0.1324
 R3S  H08   H  H     0   0.232  -1.1539   1.0131   0.2192
 R3S  HO20  H  H     0   0.498   3.0904   2.4055  -1.0972

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
 R3S  C02   C01   aromatic  1.385  0.020  1.385
 R3S  C01   H01   single    0.930  0.020  1.080
 R3S  C01   C06   aromatic  1.391  0.020  1.391
 R3S  C03   C02   aromatic  1.396  0.020  1.396
 R3S  H02   C02   single    0.930  0.020  1.080
 R3S  C07   C03   single    1.456  0.020  1.456
 R3S  C03   C04   aromatic  1.401  0.020  1.401
 R3S  H04   C04   single    0.930  0.020  1.080
 R3S  C04   C05   aromatic  1.380  0.020  1.380
 R3S  C05   H05   single    0.930  0.020  1.080
 R3S  C05   C06   aromatic  1.398  0.020  1.398
 R3S  C06   O17   single    1.343  0.020  1.343
 R3S  C08   C07   double    1.339  0.020  1.339
 R3S  H07   C07   single    0.930  0.020  1.080
 R3S  C09   C08   single    1.462  0.020  1.462
 R3S  C08   H08   single    0.930  0.020  1.080
 R3S  C14   C09   aromatic  1.397  0.020  1.397
 R3S  C10   C09   aromatic  1.396  0.020  1.396
 R3S  C11   C10   aromatic  1.394  0.020  1.394
 R3S  C10   H10   single    0.930  0.020  1.080
 R3S  C12   C11   aromatic  1.394  0.020  1.394
 R3S  O16   C11   single    1.344  0.020  1.344
 R3S  H12   C12   single    0.930  0.020  1.080
 R3S  C12   C13   aromatic  1.383  0.020  1.383
 R3S  O15   C13   single    1.392  0.020  1.392
 R3S  C13   C14   aromatic  1.376  0.020  1.376
 R3S  C14   H14   single    0.930  0.020  1.080
 R3S  O15   S18   single    1.602  0.020  1.602
 R3S  HO16  O16   single    0.850  0.020  0.980
 R3S  O17   HO17  single    0.850  0.020  0.980
 R3S  O21   S18   double    1.429  0.020  1.429
 R3S  S18   O19   double    1.437  0.020  1.437
 R3S  S18   O20   single    1.586  0.020  1.586
 R3S  O20   HO20  single    0.850  0.020  0.980

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
 R3S  H01   C01  C06  120.61  3.000
 R3S  C06   C01  C02  119.83  3.000
 R3S  H01   C01  C02  119.56  3.000
 R3S  H02   C02  C03  119.67  3.000
 R3S  H02   C02  C01  118.36  3.000
 R3S  C03   C02  C01  121.97  3.000
 R3S  C07   C03  C04  123.59  3.000
 R3S  C04   C03  C02  117.25  3.000
 R3S  C07   C03  C02  119.16  3.000
 R3S  H04   C04  C05  118.02  3.000
 R3S  C05   C04  C03  121.55  3.000
 R3S  H04   C04  C03  120.41  3.000
 R3S  H05   C05  C06  119.64  3.000
 R3S  C06   C05  C04  120.14  3.000
 R3S  H05   C05  C04  120.22  3.000
 R3S  O17   C06  C05  117.93  3.000
 R3S  O17   C06  C01  122.81  3.000
 R3S  C05   C06  C01  119.26  3.000
 R3S  H07   C07  C08  118.76  3.000
 R3S  H07   C07  C03  114.74  3.000
 R3S  C08   C07  C03  126.49  3.000
 R3S  H08   C08  C09  114.78  3.000
 R3S  H08   C08  C07  119.60  3.000
 R3S  C09   C08  C07  125.58  3.000
 R3S  C14   C09  C10  118.95  3.000
 R3S  C10   C09  C08  123.40  3.000
 R3S  C14   C09  C08  117.65  3.000
 R3S  H10   C10  C11  118.49  3.000
 R3S  H10   C10  C09  120.77  3.000
 R3S  C11   C10  C09  120.73  3.000
 R3S  O16   C11  C12  122.03  3.000
 R3S  O16   C11  C10  117.59  3.000
 R3S  C12   C11  C10  120.37  3.000
 R3S  H12   C12  C13  120.76  3.000
 R3S  C13   C12  C11  117.70  3.000
 R3S  H12   C12  C11  121.55  3.000
 R3S  O15   C13  C14  117.01  3.000
 R3S  C14   C13  C12  123.11  3.000
 R3S  O15   C13  C12  119.84  3.000
 R3S  H14   C14  C13  120.50  3.000
 R3S  H14   C14  C09  120.35  3.000
 R3S  C13   C14  C09  119.12  3.000
 R3S  S18   O15  C13  120.13  3.000
 R3S  HO16  O16  C11  110.80  3.000
 R3S  HO17  O17  C06  110.39  3.000
 R3S  O21   S18  O20  104.60  3.000
 R3S  O20   S18  O19  110.31  3.000
 R3S  O21   S18  O19  123.42  3.000
 R3S  O20   S18  O15  102.76  3.000
 R3S  O19   S18  O15  109.78  3.000
 R3S  O21   S18  O15  103.94  3.000
 R3S  HO20  O20  S18  112.26  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
 R3S  CONST_01  C04  C03  C02  C01     0.00   0.0  0
 R3S  CONST_02  C04  C05  C06  C01     0.00   0.0  0
 R3S  CONST_03  C05  C06  C01  C02     0.00   0.0  0
 R3S  CONST_04  C05  C04  C03  C02     0.00   0.0  0
 R3S  CONST_05  C06  C01  C02  C03     0.00   0.0  0
 R3S  CONST_06  C06  C05  C04  C03     0.00   0.0  0
 R3S  CONST_07  C12  C13  C14  C09     0.00   0.0  0
 R3S  CONST_08  C12  C11  C10  C09     0.00   0.0  0
 R3S  CONST_09  C13  C14  C09  C10     0.00   0.0  0
 R3S  CONST_10  C13  C12  C11  C10     0.00   0.0  0
 R3S  CONST_11  C14  C09  C10  C11     0.00   0.0  0
 R3S  CONST_12  C14  C13  C12  C11     0.00   0.0  0
 R3S  CONST_13  C07  C03  C02  C01   180.00   0.0  0
 R3S  CONST_14  O17  C06  C01  C02   180.00   0.0  0
 R3S  CONST_15  O17  C06  C05  C04   180.00   0.0  0
 R3S  CONST_16  C07  C03  C04  C05   180.00   0.0  0
 R3S  CONST_17  C13  C14  C09  C08   180.00   0.0  0
 R3S  CONST_18  C11  C10  C09  C08   180.00   0.0  0
 R3S  CONST_19  O15  C13  C14  C09   180.00   0.0  0
 R3S  CONST_20  O16  C11  C10  C09   180.00   0.0  0
 R3S  CONST_21  O15  C13  C12  C11   180.00   0.0  0
 R3S  CONST_22  O16  C11  C12  C13   180.00   0.0  0
 R3S  CONST_23  H05  C05  C06  C01   180.00   0.0  0
 R3S  CONST_24  H04  C04  C03  C02   180.00   0.0  0
 R3S  CONST_25  H01  C01  C02  C03   180.00   0.0  0
 R3S  CONST_26  H02  C02  C03  C04   180.00   0.0  0
 R3S  CONST_27  H14  C14  C09  C10   180.00   0.0  0
 R3S  CONST_28  H12  C12  C11  C10   180.00   0.0  0
 R3S  CONST_29  H10  C10  C11  C12   180.00   0.0  0
 R3S  Var_01    C09  C08  C07  C03   179.88   0.0  2
 R3S  Var_02    C08  C07  C03  C02  -171.42  30.0  2
 R3S  Var_03    C14  C09  C08  C07  -164.19  30.0  2
 R3S  Var_04    O21  S18  O15  C13  -172.24  30.0  3

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
 R3S  plan-1  C01  0.020
 R3S  plan-1  C02  0.020
 R3S  plan-1  C03  0.020
 R3S  plan-1  C04  0.020
 R3S  plan-1  C05  0.020
 R3S  plan-1  C06  0.020
 R3S  plan-1  C07  0.020
 R3S  plan-1  O17  0.020
 R3S  plan-1  H01  0.020
 R3S  plan-1  H02  0.020
 R3S  plan-1  H04  0.020
 R3S  plan-1  H05  0.020
 R3S  plan-2  C08  0.020
 R3S  plan-2  C09  0.020
 R3S  plan-2  C10  0.020
 R3S  plan-2  C11  0.020
 R3S  plan-2  C12  0.020
 R3S  plan-2  C13  0.020
 R3S  plan-2  C14  0.020
 R3S  plan-2  O15  0.020
 R3S  plan-2  O16  0.020
 R3S  plan-2  H10  0.020
 R3S  plan-2  H12  0.020
 R3S  plan-2  H14  0.020
 R3S  plan-3  C03  0.020
 R3S  plan-3  C07  0.020
 R3S  plan-3  C08  0.020
 R3S  plan-3  C09  0.020
 R3S  plan-3  H07  0.020
 R3S  plan-3  H08  0.020

