# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 06:15:17 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: 5-[(E)-2-(3-fluoro-4-hydroxyphenyl)ethenyl]benzene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(O)cc(/C=C/c2ccc(O)c(F)c2)c1
#
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
 FSV  FSV  5-[(E)-2-(3-fluoro-4-hydroxyphenyl)ethenyl]benzene-1,3-diol  ligand  29  18  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FSV
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
 FSV  O01  O  OH1   0  -0.614  -5.3168  -1.9000  -0.1621
 FSV  C02  C  CR6   0   0.406  -4.3831  -0.9296  -0.1420
 FSV  C03  C  CR16  0  -0.465  -3.0208  -1.2088  -0.1377
 FSV  C04  C  CR6   0   0.220  -2.0905  -0.1670  -0.1136
 FSV  C05  C  C1    0  -0.288  -0.6722  -0.5255  -0.1087
 FSV  C06  C  C1    0  -0.267   0.3606   0.3270  -0.0794
 FSV  C07  C  CR6   0   0.195   1.7764  -0.0293  -0.0749
 FSV  C08  C  CR16  0  -0.302   2.2465  -1.3439  -0.1148
 FSV  C09  C  CR16  0  -0.326   3.6019  -1.6226  -0.1064
 FSV  C10  C  CR6   0   0.201   4.5434  -0.5979  -0.0584
 FSV  O11  O  OH1   0  -0.587   5.8715  -0.7892  -0.0462
 FSV  C12  C  CR6   0   0.515   4.0679   0.7093  -0.0203
 FSV  F13  F  F     0  -0.303   4.9636   1.7085   0.0257
 FSV  C14  C  CR16  0  -0.456   2.7240   0.9990  -0.0278
 FSV  C15  C  CR16  0  -0.432  -2.5371   1.1542  -0.0955
 FSV  C16  C  CR6   0   0.434  -3.9012   1.4215  -0.1016
 FSV  O17  O  OH1   0  -0.607  -4.2801   2.7142  -0.0844
 FSV  C18  C  CR16  0  -0.469  -4.8319   0.3863  -0.1242
 FSV  H1   H  HOH1  0   0.448  -4.8971  -2.7674  -0.1663
 FSV  H2   H  HCR6  0   0.221  -2.6766  -2.2374  -0.1526
 FSV  H3   H  H     0   0.210  -0.4798  -1.5936  -0.1312
 FSV  H4   H  H     0   0.219   0.1672   1.3948  -0.0539
 FSV  H5   H  HCR6  0   0.221   1.5535  -2.1738  -0.1529
 FSV  H6   H  HCR6  0   0.234   3.9372  -2.6528  -0.1388
 FSV  H7   H  HOH1  0   0.444   6.0725  -1.7317  -0.0677
 FSV  H8   H  HCR6  0   0.245   2.4104   2.0357   0.0048
 FSV  H9   H  HCR6  0   0.230  -1.8408   1.9827  -0.0780
 FSV  H10  H  HOH1  0   0.440  -5.2410   2.7862  -0.0938
 FSV  H11  H  HCR6  0   0.234  -5.8966   0.5919  -0.1273

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
 FSV  O11  C10  single    1.342  0.020  1.342
 FSV  C09  C10  aromatic  1.392  0.020  1.392
 FSV  C09  C08  aromatic  1.384  0.020  1.384
 FSV  C10  C12  aromatic  1.392  0.020  1.392
 FSV  C08  C07  aromatic  1.397  0.020  1.397
 FSV  C12  F13  single    1.343  0.020  1.343
 FSV  C12  C14  aromatic  1.375  0.020  1.375
 FSV  C07  C14  aromatic  1.399  0.020  1.399
 FSV  C07  C06  single    1.460  0.020  1.460
 FSV  C06  C05  double    1.340  0.020  1.340
 FSV  C05  C04  single    1.463  0.020  1.463
 FSV  C04  C03  aromatic  1.397  0.020  1.397
 FSV  C04  C15  aromatic  1.395  0.020  1.395
 FSV  C03  C02  aromatic  1.391  0.020  1.391
 FSV  C15  C16  aromatic  1.390  0.020  1.390
 FSV  C02  O01  single    1.347  0.020  1.347
 FSV  C02  C18  aromatic  1.390  0.020  1.390
 FSV  C16  C18  aromatic  1.392  0.020  1.392
 FSV  C16  O17  single    1.347  0.020  1.347
 FSV  O01  H1   single    0.850  0.020  0.980
 FSV  C03  H2   single    0.930  0.020  1.080
 FSV  C05  H3   single    0.930  0.020  1.080
 FSV  C06  H4   single    0.930  0.020  1.080
 FSV  C08  H5   single    0.930  0.020  1.080
 FSV  C09  H6   single    0.930  0.020  1.080
 FSV  O11  H7   single    0.850  0.020  0.980
 FSV  C14  H8   single    0.930  0.020  1.080
 FSV  C15  H9   single    0.930  0.020  1.080
 FSV  O17  H10  single    0.850  0.020  0.980
 FSV  C18  H11  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
 FSV  H1   O01  C02  110.28  3.000
 FSV  C18  C02  C03  120.41  3.000
 FSV  C18  C02  O01  117.28  3.000
 FSV  C03  C02  O01  122.31  3.000
 FSV  H2   C03  C04  119.74  3.000
 FSV  H2   C03  C02  120.09  3.000
 FSV  C04  C03  C02  120.18  3.000
 FSV  C15  C04  C05  122.86  3.000
 FSV  C15  C04  C03  119.57  3.000
 FSV  C05  C04  C03  117.58  3.000
 FSV  H3   C05  C06  119.34  3.000
 FSV  H3   C05  C04  114.39  3.000
 FSV  C06  C05  C04  126.27  3.000
 FSV  H4   C06  C07  114.38  3.000
 FSV  H4   C06  C05  119.29  3.000
 FSV  C07  C06  C05  126.33  3.000
 FSV  C14  C07  C08  117.69  3.000
 FSV  C14  C07  C06  118.52  3.000
 FSV  C08  C07  C06  123.78  3.000
 FSV  H5   C08  C09  118.24  3.000
 FSV  H5   C08  C07  120.49  3.000
 FSV  C09  C08  C07  121.27  3.000
 FSV  H6   C09  C10  119.42  3.000
 FSV  H6   C09  C08  119.62  3.000
 FSV  C10  C09  C08  120.95  3.000
 FSV  C12  C10  O11  118.16  3.000
 FSV  C12  C10  C09  117.46  3.000
 FSV  O11  C10  C09  124.38  3.000
 FSV  H7   O11  C10  110.21  3.000
 FSV  C14  C12  F13  119.70  3.000
 FSV  C14  C12  C10  122.13  3.000
 FSV  F13  C12  C10  118.17  3.000
 FSV  H8   C14  C12  118.97  3.000
 FSV  H8   C14  C07  120.54  3.000
 FSV  C12  C14  C07  120.49  3.000
 FSV  H9   C15  C16  118.96  3.000
 FSV  H9   C15  C04  121.28  3.000
 FSV  C16  C15  C04  119.75  3.000
 FSV  C18  C16  O17  121.71  3.000
 FSV  O17  C16  C15  117.41  3.000
 FSV  C18  C16  C15  120.87  3.000
 FSV  H10  O17  C16  110.61  3.000
 FSV  H11  C18  C16  121.03  3.000
 FSV  H11  C18  C02  119.76  3.000
 FSV  C16  C18  C02  119.22  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
 FSV  CONST_01  C15  C04  C03  C02     0.00   0.0  0
 FSV  CONST_02  C15  C16  C18  C02     0.00   0.0  0
 FSV  CONST_03  C16  C15  C04  C03     0.00   0.0  0
 FSV  CONST_04  C16  C18  C02  C03     0.00   0.0  0
 FSV  CONST_05  C18  C02  C03  C04     0.00   0.0  0
 FSV  CONST_06  C18  C16  C15  C04     0.00   0.0  0
 FSV  CONST_07  C10  C09  C08  C07     0.00   0.0  0
 FSV  CONST_08  C10  C12  C14  C07     0.00   0.0  0
 FSV  CONST_09  C12  C10  C09  C08     0.00   0.0  0
 FSV  CONST_10  C12  C14  C07  C08     0.00   0.0  0
 FSV  CONST_11  C14  C12  C10  C09     0.00   0.0  0
 FSV  CONST_12  C14  C07  C08  C09     0.00   0.0  0
 FSV  CONST_13  C04  C03  C02  O01   180.00   0.0  0
 FSV  CONST_14  C16  C18  C02  O01   180.00   0.0  0
 FSV  CONST_15  C05  C04  C03  C02   180.00   0.0  0
 FSV  CONST_16  O17  C16  C18  C02   180.00   0.0  0
 FSV  CONST_17  O17  C16  C15  C04   180.00   0.0  0
 FSV  CONST_18  C16  C15  C04  C05   180.00   0.0  0
 FSV  CONST_19  C09  C08  C07  C06   180.00   0.0  0
 FSV  CONST_20  C12  C14  C07  C06   180.00   0.0  0
 FSV  CONST_21  F13  C12  C14  C07   180.00   0.0  0
 FSV  CONST_22  O11  C10  C09  C08   180.00   0.0  0
 FSV  CONST_23  F13  C12  C10  C09   180.00   0.0  0
 FSV  CONST_24  C14  C12  C10  O11   180.00   0.0  0
 FSV  CONST_25  H9   C15  C04  C03   180.00   0.0  0
 FSV  CONST_26  H11  C18  C02  C03   180.00   0.0  0
 FSV  CONST_27  H6   C09  C08  C07   180.00   0.0  0
 FSV  CONST_28  H8   C14  C07  C08   180.00   0.0  0
 FSV  CONST_29  H5   C08  C09  C10   180.00   0.0  0
 FSV  CONST_30  H2   C03  C04  C15   180.00   0.0  0
 FSV  Var_01    C07  C06  C05  C04  -179.98   0.0  2
 FSV  Var_02    C06  C05  C04  C03  -179.60  30.0  3
 FSV  Var_03    C08  C07  C06  C05     0.66  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
 FSV  plan-1  O01  0.020
 FSV  plan-1  C02  0.020
 FSV  plan-1  C03  0.020
 FSV  plan-1  C04  0.020
 FSV  plan-1  C05  0.020
 FSV  plan-1  C15  0.020
 FSV  plan-1  C16  0.020
 FSV  plan-1  O17  0.020
 FSV  plan-1  C18  0.020
 FSV  plan-1  H2   0.020
 FSV  plan-1  H9   0.020
 FSV  plan-1  H11  0.020
 FSV  plan-2  C06  0.020
 FSV  plan-2  C07  0.020
 FSV  plan-2  C08  0.020
 FSV  plan-2  C09  0.020
 FSV  plan-2  C10  0.020
 FSV  plan-2  O11  0.020
 FSV  plan-2  C12  0.020
 FSV  plan-2  F13  0.020
 FSV  plan-2  C14  0.020
 FSV  plan-2  H5   0.020
 FSV  plan-2  H6   0.020
 FSV  plan-2  H8   0.020
 FSV  plan-3  C04  0.020
 FSV  plan-3  C05  0.020
 FSV  plan-3  C06  0.020
 FSV  plan-3  C07  0.020
 FSV  plan-3  H3   0.020
 FSV  plan-3  H4   0.020

