# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 16:48:40 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: {(1E)-4-[(5-fluoro-2-hydroxyphenyl)sulfanyl]but-1-en-1-yl}phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(F)cc1SCC\C=C\[P](O)(O)=O
#
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
 HF1  HF1  '{(1E)-4-[(5-fluoro-2-hydroxyphenyl)sulfanyl]but-1-en-1-yl}phosphonic acid'  ligand  27  17  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HF1
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
 HF1  P1   P  P      0   1.139  -0.0444  -0.8639  -4.6681
 HF1  O3   O  O      0  -0.897   0.2252  -2.3319  -4.3249
 HF1  O1   O  OP    -1  -0.906  -1.5329  -0.5018  -4.7503
 HF1  O2   O  OP    -1  -0.906   0.7754  -0.3356  -5.8516
 HF1  C2   C  C1     0  -0.206   1.1010  -0.3913  -2.1162
 HF1  C3   C  CH2    0  -0.530   0.6856   0.1229   0.2782
 HF1  C9   C  CR16   0  -0.379  -1.0319   1.1897   3.1752
 HF1  C8   C  CR6    0  -0.241   0.1723   0.5215   2.9699
 HF1  C7   C  CR6    0   0.392   0.5099  -0.5818   3.7638
 HF1  OH   O  OH1    0  -0.621   1.6586  -1.2554   3.6063
 HF1  C6   C  CR16   0  -0.322  -0.3775  -1.0065   4.7510
 HF1  C5   C  CR16   0  -0.397  -1.5790  -0.3483   4.9486
 HF1  C10  C  CR6    0   0.507  -1.8884   0.7427   4.1571
 HF1  F    F  F      0  -0.320  -3.0528   1.3876   4.3546
 HF1  S1   S  S2     0  -0.028   1.3049   1.0607   1.7237
 HF1  C4   C  CH2    0  -0.479   1.5661   0.4075  -0.9341
 HF1  C1   C  C1     0  -0.561   0.5657   0.1097  -3.2283
 HF1  H2   H  H      0   0.215   1.2008  -1.4711  -2.0250
 HF1  H31  H  HCH2   0   0.271   0.6915  -0.9403   0.5216
 HF1  H32  H  HCH2   0   0.276  -0.3434   0.4278   0.0869
 HF1  HO7  H  HOH1   0   0.465   2.1947  -0.8097   2.9300
 HF1  H6   H  HCR6   0   0.280  -0.1229  -1.8603   5.3657
 HF1  H5   H  HCR6   0   0.286  -2.2654  -0.6849   5.7147
 HF1  H41  H  HCH2   0   0.240   1.5423   1.4757  -1.1650
 HF1  H42  H  HCH2   0   0.237   2.6029   0.1529  -0.6902
 HF1  H1   H  H      0   0.195   0.4720   1.1965  -3.2890
 HF1  H9   H  HCR6   0   0.291  -1.2894   2.0485   2.5682

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
 HF1  P1   O3   deloc     1.532  0.020  1.532
 HF1  P1   O1   deloc     1.534  0.020  1.534
 HF1  P1   O2   deloc     1.534  0.020  1.534
 HF1  P1   C1   single    1.842  0.020  1.842
 HF1  C2   C4   single    1.501  0.020  1.501
 HF1  C2   C1   double    1.332  0.020  1.332
 HF1  C2   H2   single    0.930  0.020  1.080
 HF1  C3   S1   single    1.831  0.020  1.831
 HF1  C3   C4   single    1.525  0.020  1.525
 HF1  C3   H31  single    0.970  0.020  1.090
 HF1  C3   H32  single    0.970  0.020  1.090
 HF1  C9   C8   aromatic  1.392  0.020  1.392
 HF1  C9   C10  aromatic  1.378  0.020  1.378
 HF1  C9   H9   single    0.930  0.020  1.080
 HF1  C8   C7   aromatic  1.401  0.020  1.401
 HF1  C8   S1   single    1.768  0.020  1.768
 HF1  C7   OH   single    1.341  0.020  1.341
 HF1  C7   C6   aromatic  1.394  0.020  1.394
 HF1  OH   HO7  single    0.850  0.020  0.980
 HF1  C6   C5   aromatic  1.384  0.020  1.384
 HF1  C6   H6   single    0.930  0.020  1.080
 HF1  C5   C10  aromatic  1.383  0.020  1.383
 HF1  C5   H5   single    0.930  0.020  1.080
 HF1  C10  F    single    1.346  0.020  1.346
 HF1  C4   H41  single    0.970  0.020  1.090
 HF1  C4   H42  single    0.970  0.020  1.090
 HF1  C1   H1   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
 HF1  C1   P1   O2   104.12  3.000
 HF1  C1   P1   O1   103.80  3.000
 HF1  O2   P1   O1   113.33  3.000
 HF1  C1   P1   O3   105.85  3.000
 HF1  O2   P1   O3   114.15  3.000
 HF1  O1   P1   O3   114.15  3.000
 HF1  H2   C2   C1   118.69  3.000
 HF1  H2   C2   C4   115.71  3.000
 HF1  C1   C2   C4   125.59  3.000
 HF1  H32  C3   H31  108.48  3.000
 HF1  H32  C3   C4   110.68  3.000
 HF1  H31  C3   C4   110.86  3.000
 HF1  H32  C3   S1   108.34  3.000
 HF1  H31  C3   S1   108.74  3.000
 HF1  C4   C3   S1   109.67  3.000
 HF1  H9   C9   C10  120.61  3.000
 HF1  H9   C9   C8   120.24  3.000
 HF1  C10  C9   C8   119.15  3.000
 HF1  S1   C8   C7   119.03  3.000
 HF1  S1   C8   C9   120.77  3.000
 HF1  C7   C8   C9   120.20  3.000
 HF1  C6   C7   OH   118.40  3.000
 HF1  C6   C7   C8   119.21  3.000
 HF1  OH   C7   C8   122.39  3.000
 HF1  HO7  OH   C7   108.91  3.000
 HF1  H6   C6   C5   119.88  3.000
 HF1  H6   C6   C7   119.52  3.000
 HF1  C5   C6   C7   120.59  3.000
 HF1  H5   C5   C10  120.57  3.000
 HF1  H5   C5   C6   120.24  3.000
 HF1  C10  C5   C6   119.18  3.000
 HF1  F    C10  C5   119.19  3.000
 HF1  F    C10  C9   119.15  3.000
 HF1  C5   C10  C9   121.66  3.000
 HF1  C8   S1   C3   100.58  3.000
 HF1  H42  C4   H41  107.15  3.000
 HF1  H42  C4   C3   109.04  3.000
 HF1  H41  C4   C3   109.74  3.000
 HF1  H42  C4   C2   110.19  3.000
 HF1  H41  C4   C2   110.31  3.000
 HF1  C3   C4   C2   110.36  3.000
 HF1  H1   C1   C2   117.06  3.000
 HF1  H1   C1   P1   117.00  3.000
 HF1  C2   C1   P1   125.93  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
 HF1  CONST_01  C6   C7   C8   C9      0.00   0.0  0
 HF1  CONST_02  C6   C5   C10  C9      0.00   0.0  0
 HF1  CONST_03  C5   C10  C9   C8      0.00   0.0  0
 HF1  CONST_04  C5   C6   C7   C8      0.00   0.0  0
 HF1  CONST_05  C10  C9   C8   C7      0.00   0.0  0
 HF1  CONST_06  C10  C5   C6   C7      0.00   0.0  0
 HF1  CONST_07  OH   C7   C8   C9    180.00   0.0  0
 HF1  CONST_08  F    C10  C9   C8    180.00   0.0  0
 HF1  CONST_09  C5   C6   C7   OH    180.00   0.0  0
 HF1  CONST_10  S1   C8   C7   C6    180.00   0.0  0
 HF1  CONST_11  F    C10  C5   C6    180.00   0.0  0
 HF1  CONST_12  S1   C8   C9   C10   180.00   0.0  0
 HF1  CONST_13  H5   C5   C10  C9    180.00   0.0  0
 HF1  CONST_14  H6   C6   C7   C8    180.00   0.0  0
 HF1  CONST_15  H9   C9   C8   C7    180.00   0.0  0
 HF1  Var_01    C9   C8   S1   C3    -88.35  30.0  2
 HF1  Var_02    C4   C3   S1   C8   -178.16  30.0  1
 HF1  Var_03    C4   C2   C1   P1   -178.47   0.0  2
 HF1  Var_04    C2   C1   P1   O3     -1.32  30.0  3
 HF1  Var_05    S1   C3   C4   C2    178.01  30.0  2
 HF1  Var_06    C1   C2   C4   C3    113.12  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
 HF1  plan-1  C9   0.020
 HF1  plan-1  C8   0.020
 HF1  plan-1  C7   0.020
 HF1  plan-1  OH   0.020
 HF1  plan-1  C6   0.020
 HF1  plan-1  C5   0.020
 HF1  plan-1  C10  0.020
 HF1  plan-1  F    0.020
 HF1  plan-1  S1   0.020
 HF1  plan-1  H6   0.020
 HF1  plan-1  H5   0.020
 HF1  plan-1  H9   0.020
 HF1  plan-2  P1   0.020
 HF1  plan-2  C2   0.020
 HF1  plan-2  C4   0.020
 HF1  plan-2  C1   0.020
 HF1  plan-2  H2   0.020
 HF1  plan-2  H1   0.020

