# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 10:23:27 2022
#   Inital geometry file: a 58 line input string
#   Ligand name: (~{E})-3-(4-fluorophenyl)prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)/C=C/c1ccc(F)cc1
#
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
 SJ8  SJ8  "(~{E})-3-(4-fluorophenyl)prop-2-enoic acid"  ligand  18  12  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SJ8
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
 SJ8  C1   C  C1     0  -0.251  -4.0663  22.1309  18.0623
 SJ8  C3   C  CR6    0   0.144  -4.9159  23.3207  18.1349
 SJ8  C4   C  CR16   0  -0.305  -5.1214  24.0529  19.3095
 SJ8  C5   C  CR16   0  -0.388  -5.9352  25.1721  19.3276
 SJ8  C6   C  CR6    0   0.511  -6.5516  25.5674  18.1534
 SJ8  C8   C  CR16   0  -0.298  -5.5581  23.7591  16.9744
 SJ8  C    C  C      0   0.399  -2.5380  20.3125  18.8638
 SJ8  O    O  O      0  -0.608  -1.9828  19.8831  19.8963
 SJ8  CH3  C  C1     0  -0.436  -3.3995  21.5440  19.0589
 SJ8  C7   C  CR16   0  -0.397  -6.3773  24.8780  16.9710
 SJ8  F1   F  F      0  -0.314  -7.3419  26.6524  18.1670
 SJ8  O1   O  OC    -1  -0.594  -2.4532  19.8403  17.7123
 SJ8  H1   H  H      0   0.234  -3.9818  21.6872  17.0743
 SJ8  H2   H  HCR6   0   0.260  -4.6405  23.7515  20.2311
 SJ8  H3   H  HCR6   0   0.278  -6.0869  25.7318  20.2415
 SJ8  H4   H  HCR6   0   0.262  -5.4161  23.2128  16.0496
 SJ8  H5   H  H      0   0.224  -3.4518  21.9410  20.0691
 SJ8  H6   H  HCR6   0   0.277  -6.8690  25.2054  16.0643

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
 SJ8  C7   C8   aromatic  1.387  0.020  1.387
 SJ8  C7   C6   aromatic  1.380  0.020  1.380
 SJ8  C8   C3   aromatic  1.397  0.020  1.397
 SJ8  F1   C6   single    1.342  0.020  1.342
 SJ8  C6   C5   aromatic  1.384  0.020  1.384
 SJ8  C1   C3   single    1.464  0.020  1.464
 SJ8  C1   CH3  double    1.335  0.020  1.335
 SJ8  C3   C4   aromatic  1.399  0.020  1.399
 SJ8  C    CH3  single    1.516  0.020  1.516
 SJ8  C    O    deloc     1.248  0.020  1.248
 SJ8  C5   C4   aromatic  1.384  0.020  1.384
 SJ8  C    O1   deloc     1.247  0.020  1.247
 SJ8  C1   H1   single    0.930  0.020  1.080
 SJ8  C4   H2   single    0.930  0.020  1.080
 SJ8  C5   H3   single    0.930  0.020  1.080
 SJ8  C8   H4   single    0.930  0.020  1.080
 SJ8  CH3  H5   single    0.930  0.020  1.080
 SJ8  C7   H6   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
 SJ8  H1   C1   CH3  117.42  3.000
 SJ8  H1   C1   C3   114.98  3.000
 SJ8  CH3  C1   C3   127.60  3.000
 SJ8  C8   C3   C4   117.75  3.000
 SJ8  C4   C3   C1   123.52  3.000
 SJ8  C8   C3   C1   118.73  3.000
 SJ8  H2   C4   C5   118.38  3.000
 SJ8  H2   C4   C3   120.25  3.000
 SJ8  C5   C4   C3   121.37  3.000
 SJ8  H3   C5   C6   120.42  3.000
 SJ8  H3   C5   C4   120.77  3.000
 SJ8  C6   C5   C4   118.81  3.000
 SJ8  F1   C6   C7   119.14  3.000
 SJ8  F1   C6   C5   118.98  3.000
 SJ8  C7   C6   C5   121.88  3.000
 SJ8  H4   C8   C7   118.83  3.000
 SJ8  H4   C8   C3   119.38  3.000
 SJ8  C7   C8   C3   121.79  3.000
 SJ8  O1   C    CH3  117.72  3.000
 SJ8  O1   C    O    127.08  3.000
 SJ8  CH3  C    O    115.20  3.000
 SJ8  H5   CH3  C    116.35  3.000
 SJ8  H5   CH3  C1   120.62  3.000
 SJ8  C    CH3  C1   123.03  3.000
 SJ8  H6   C7   C8   120.97  3.000
 SJ8  H6   C7   C6   120.63  3.000
 SJ8  C8   C7   C6   118.40  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
 SJ8  CONST_01  C6   C7   C8   C3     0.00   0.0  0
 SJ8  CONST_02  C6   C5   C4   C3     0.00   0.0  0
 SJ8  CONST_03  C7   C8   C3   C4     0.00   0.0  0
 SJ8  CONST_04  C7   C6   C5   C4     0.00   0.0  0
 SJ8  CONST_05  C8   C7   C6   C5     0.00   0.0  0
 SJ8  CONST_06  C8   C3   C4   C5     0.00   0.0  0
 SJ8  CONST_07  C7   C8   C3   C1   180.00   0.0  0
 SJ8  CONST_08  C5   C4   C3   C1   180.00   0.0  0
 SJ8  CONST_09  F1   C6   C5   C4   180.00   0.0  0
 SJ8  CONST_10  F1   C6   C7   C8   180.00   0.0  0
 SJ8  CONST_11  H6   C7   C8   C3   180.00   0.0  0
 SJ8  CONST_12  H3   C5   C4   C3   180.00   0.0  0
 SJ8  CONST_13  H4   C8   C3   C4   180.00   0.0  0
 SJ8  CONST_14  H6   C7   C6   C5   180.00   0.0  0
 SJ8  CONST_15  H4   C8   C7   C6   180.00   0.0  0
 SJ8  CONST_16  H2   C4   C5   C6   180.00   0.0  0
 SJ8  CONST_17  H2   C4   C3   C8   180.00   0.0  0
 SJ8  CONST_18  H3   C5   C6   C7   180.00   0.0  0
 SJ8  Var_01    CH3  C1   C3   C4     1.79  30.0  3
 SJ8  Var_02    CH3  C1   C3   C8  -178.36  30.0  3
 SJ8  Var_03    H1   C1   C3   C4  -178.29  30.0  3
 SJ8  Var_04    H1   C1   C3   C8     1.56  30.0  3
 SJ8  Var_05    C    CH3  C1   C3  -179.61   0.0  2
 SJ8  Var_06    H5   CH3  C1   C3     0.27   0.0  2
 SJ8  Var_07    O    C    CH3  C1  -179.84  30.0  2
 SJ8  Var_08    O1   C    CH3  C1     0.32  30.0  2
 SJ8  Var_09    H1   C1   CH3  C      0.47   0.0  2
 SJ8  Var_10    H5   CH3  C    O      0.28  30.0  2
 SJ8  Var_11    H5   CH3  C    O1  -179.56  30.0  2
 SJ8  Var_12    H5   CH3  C1   H1  -179.65   0.0  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
 SJ8  plan-1  C1   0.020
 SJ8  plan-1  C3   0.020
 SJ8  plan-1  C4   0.020
 SJ8  plan-1  C5   0.020
 SJ8  plan-1  C6   0.020
 SJ8  plan-1  C8   0.020
 SJ8  plan-1  C7   0.020
 SJ8  plan-1  F1   0.020
 SJ8  plan-1  H2   0.020
 SJ8  plan-1  H3   0.020
 SJ8  plan-1  H4   0.020
 SJ8  plan-1  H6   0.020
 SJ8  plan-2  C    0.020
 SJ8  plan-2  O    0.020
 SJ8  plan-2  CH3  0.020
 SJ8  plan-2  O1   0.020
 SJ8  plan-3  C1   0.020
 SJ8  plan-3  C3   0.020
 SJ8  plan-3  C    0.020
 SJ8  plan-3  CH3  0.020
 SJ8  plan-3  H1   0.020
 SJ8  plan-3  H5   0.020

