# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 17:27:39 2022
#   Inital geometry file: a 58 line input string
#   Ligand name: (2E)-2-fluoro-3-(4-hydroxyphenyl)prop-2-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)\C=C(F)/C([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
 FHC  FHC  (2E)-2-fluoro-3-(4-hydroxyphenyl)prop-2-enoate  ligand  19  13  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FHC
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
 FHC  C1   C  CR6    0   0.082   0.3067  -0.7667   0.1049
 FHC  C7   C  C1     0  -0.427  -1.0909  -1.2121   0.0894
 FHC  C8   C  C      0   0.337  -2.1970  -0.4786  -0.0220
 FHC  C9   C  C      0   0.311  -2.3914   1.0083  -0.2749
 FHC  O3   O  O      0  -0.579  -1.4447   1.5989  -0.8188
 FHC  O2   O  OC    -1  -0.591  -3.4884   1.4686   0.0787
 FHC  F1   F  F      0  -0.339  -3.3737  -1.1451   0.0716
 FHC  C6   C  CR16   0  -0.288   1.2726  -1.5395  -0.5429
 FHC  C5   C  CR16   0  -0.330   2.6136  -1.1926  -0.5342
 FHC  C4   C  CR6    0   0.341   3.0289  -0.0556   0.1528
 FHC  O1   O  OH1    0  -0.633   4.3430   0.2476   0.1442
 FHC  C3   C  CR16   0  -0.379   2.0842   0.7124   0.8307
 FHC  C2   C  CR16   0  -0.265   0.7461   0.3571   0.8044
 FHC  HC7  H  H      0   0.260  -1.2347  -2.2838   0.1997
 FHC  HC6  H  HCR6   0   0.251   0.9696  -2.4343  -1.0741
 FHC  HC5  H  HCR6   0   0.260   3.3397  -1.8059  -1.0533
 FHC  HO1  H  HOH1   0   0.473   4.5063   1.0382   0.6702
 FHC  HC3  H  HCR6   0   0.268   2.3930   1.5901   1.3880
 FHC  HC2  H  HCR6   0   0.249   0.0415   0.9565   1.3633

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
 FHC  C1  C7   single    1.467  0.020  1.467
 FHC  C1  C6   aromatic  1.396  0.020  1.396
 FHC  C1  C2   aromatic  1.395  0.020  1.395
 FHC  C7  C8   double    1.332  0.020  1.332
 FHC  C7  HC7  single    0.930  0.020  1.080
 FHC  C8  C9   single    1.521  0.020  1.521
 FHC  C8  F1   single    1.356  0.020  1.356
 FHC  C9  O3   deloc     1.241  0.020  1.241
 FHC  C9  O2   deloc     1.241  0.020  1.241
 FHC  C6  C5   aromatic  1.385  0.020  1.385
 FHC  C6  HC6  single    0.930  0.020  1.080
 FHC  C5  C4   aromatic  1.392  0.020  1.392
 FHC  C5  HC5  single    0.930  0.020  1.080
 FHC  C4  O1   single    1.349  0.020  1.349
 FHC  C4  C3   aromatic  1.394  0.020  1.394
 FHC  O1  HO1  single    0.850  0.020  0.980
 FHC  C3  C2   aromatic  1.385  0.020  1.385
 FHC  C3  HC3  single    0.930  0.020  1.080
 FHC  C2  HC2  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
 FHC  C2   C1  C6  117.43  3.000
 FHC  C2   C1  C7  123.37  3.000
 FHC  C6   C1  C7  119.08  3.000
 FHC  HC7  C7  C8  116.21  3.000
 FHC  HC7  C7  C1  115.10  3.000
 FHC  C8   C7  C1  128.68  3.000
 FHC  F1   C8  C9  112.41  3.000
 FHC  F1   C8  C7  116.38  3.000
 FHC  C9   C8  C7  131.19  3.000
 FHC  O2   C9  O3  128.50  3.000
 FHC  O2   C9  C8  115.36  3.000
 FHC  O3   C9  C8  116.14  3.000
 FHC  HC6  C6  C5  118.72  3.000
 FHC  HC6  C6  C1  119.41  3.000
 FHC  C5   C6  C1  121.88  3.000
 FHC  HC5  C5  C4  119.94  3.000
 FHC  HC5  C5  C6  120.28  3.000
 FHC  C4   C5  C6  119.78  3.000
 FHC  C3   C4  O1  122.66  3.000
 FHC  C3   C4  C5  119.21  3.000
 FHC  O1   C4  C5  118.12  3.000
 FHC  HO1  O1  C4  110.25  3.000
 FHC  HC3  C3  C2  119.51  3.000
 FHC  HC3  C3  C4  120.20  3.000
 FHC  C2   C3  C4  120.29  3.000
 FHC  HC2  C2  C3  118.55  3.000
 FHC  HC2  C2  C1  120.05  3.000
 FHC  C3   C2  C1  121.38  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
 FHC  CONST_01  C4   C5  C6  C1     0.00   0.0  0
 FHC  CONST_02  C4   C3  C2  C1     0.00   0.0  0
 FHC  CONST_03  C3   C2  C1  C6     0.00   0.0  0
 FHC  CONST_04  C3   C4  C5  C6     0.00   0.0  0
 FHC  CONST_05  C2   C1  C6  C5     0.00   0.0  0
 FHC  CONST_06  C2   C3  C4  C5     0.00   0.0  0
 FHC  CONST_07  C5   C6  C1  C7   180.00   0.0  0
 FHC  CONST_08  C3   C2  C1  C7   180.00   0.0  0
 FHC  CONST_09  O1   C4  C5  C6   180.00   0.0  0
 FHC  CONST_10  C2   C3  C4  O1   180.00   0.0  0
 FHC  CONST_11  HC5  C5  C6  C1   180.00   0.0  0
 FHC  CONST_12  HC3  C3  C2  C1   180.00   0.0  0
 FHC  CONST_13  HC2  C2  C1  C6   180.00   0.0  0
 FHC  CONST_14  HC6  C6  C5  C4   180.00   0.0  0
 FHC  Var_01    C6   C1  C7  C8  -141.86  30.0  2
 FHC  Var_02    C9   C8  C7  C1     5.45   0.0  2
 FHC  Var_03    O3   C9  C8  C7    22.36  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
 FHC  plan-1  C1   0.020
 FHC  plan-1  C7   0.020
 FHC  plan-1  C6   0.020
 FHC  plan-1  C5   0.020
 FHC  plan-1  C4   0.020
 FHC  plan-1  O1   0.020
 FHC  plan-1  C3   0.020
 FHC  plan-1  C2   0.020
 FHC  plan-1  HC6  0.020
 FHC  plan-1  HC5  0.020
 FHC  plan-1  HC3  0.020
 FHC  plan-1  HC2  0.020
 FHC  plan-2  C8   0.020
 FHC  plan-2  C9   0.020
 FHC  plan-2  O3   0.020
 FHC  plan-2  O2   0.020
 FHC  plan-3  C1   0.020
 FHC  plan-3  C7   0.020
 FHC  plan-3  C8   0.020
 FHC  plan-3  C9   0.020
 FHC  plan-3  F1   0.020
 FHC  plan-3  HC7  0.020

