# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 13:50:07 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: (2~{R})-2-[4-(3,5-dimethylphenyl)-3-fluoranyl-phenyl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](C(O)=O)c1ccc(c(F)c1)c2cc(C)cc(C)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
 JTE  JTE  '(2~{R})-2-[4-(3,5-dimethylphenyl)-3-fluoranyl-phenyl]propanoic acid'  ligand  36  20  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JTE
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
 JTE  OAS  O  O      0  -0.607   4.0440  -1.2127  -1.3656
 JTE  CAR  C  C      0   0.424   4.5748  -0.6928  -0.3650
 JTE  OAT  O  OC    -1  -0.596   5.6248  -1.0561   0.1954
 JTE  CAP  C  CH1    0  -0.477   3.8584   0.5617   0.2044
 JTE  CAQ  C  CH3    0  -0.643   4.3292   0.9639   1.5980
 JTE  CAN  C  C      0   0.206   2.3643   0.3898   0.1582
 JTE  CAO  C  C1     0  -0.497   1.5704   1.2158  -0.6282
 JTE  CAK  C  C      0   0.534   0.1974   1.0568  -0.6341
 JTE  FAL  F  F      0  -0.312  -0.5248   1.8638  -1.4329
 JTE  CAM  C  C1     0  -0.301   1.7296  -0.5872   0.9265
 JTE  CAI  C  C1     0  -0.272   0.3538  -0.7281   0.9041
 JTE  CAJ  C  C      0  -0.172  -0.4594   0.0983   0.1229
 JTE  CAG  C  CR6    0   0.141  -1.9266  -0.0748   0.0991
 JTE  CAH  C  CR16   0  -0.377  -2.7912   1.0020   0.2850
 JTE  CAD  C  CR6    0   0.134  -4.1708   0.8195   0.2938
 JTE  CAE  C  CH3    0  -0.724  -5.0969   1.9874   0.4781
 JTE  CAC  C  CR16   0  -0.359  -4.6781  -0.4635   0.1123
 JTE  CAB  C  CR6    0   0.136  -3.8391  -1.5589  -0.0747
 JTE  CAA  C  CH3    0  -0.726  -4.4111  -2.9304  -0.2901
 JTE  CAF  C  CR16   0  -0.382  -2.4646  -1.3492  -0.0777
 JTE  H2   H  HCH1   0   0.249   4.1103   1.3813  -0.4803
 JTE  H3   H  HCH3   0   0.216   4.1536   0.1731   2.3285
 JTE  H4   H  HCH3   0   0.226   5.3962   1.1809   1.5991
 JTE  H5   H  HCH3   0   0.214   3.8057   1.8573   1.9422
 JTE  H6   H  H      0   0.264   2.0180   1.9858  -1.2458
 JTE  H7   H  H      0   0.248   2.3160  -1.2483   1.5537
 JTE  H8   H  H      0   0.258  -0.1143  -1.4904   1.5150
 JTE  H9   H  HCR6   0   0.240  -2.3909   1.9936   0.4597
 JTE  H10  H  HCH3   0   0.248  -5.4200   2.3843  -0.4866
 JTE  H11  H  HCH3   0   0.243  -5.9947   1.7024   1.0262
 JTE  H12  H  HCH3   0   0.243  -4.6145   2.8011   1.0185
 JTE  H13  H  HCR6   0   0.239  -5.7529  -0.6130   0.1231
 JTE  H14  H  HCH3   0   0.248  -4.8412  -3.0221  -1.2893
 JTE  H15  H  HCH3   0   0.243  -3.6500  -3.7029  -0.1880
 JTE  H16  H  HCH3   0   0.244  -5.2077  -3.1470   0.4222
 JTE  H17  H  HCR6   0   0.245  -1.7982  -2.1918  -0.2245

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
 JTE  CAA  CAB  single    1.502  0.020  1.502
 JTE  CAC  CAB  aromatic  1.392  0.020  1.392
 JTE  CAC  CAD  aromatic  1.392  0.020  1.392
 JTE  CAE  CAD  single    1.502  0.020  1.502
 JTE  CAB  CAF  aromatic  1.390  0.020  1.390
 JTE  CAD  CAH  aromatic  1.392  0.020  1.392
 JTE  CAF  CAG  aromatic  1.395  0.020  1.395
 JTE  CAH  CAG  aromatic  1.393  0.020  1.393
 JTE  CAG  CAJ  single    1.478  0.020  1.478
 JTE  CAJ  CAI  aromatic  1.398  0.020  1.398
 JTE  CAJ  CAK  aromatic  1.387  0.020  1.387
 JTE  CAI  CAM  aromatic  1.383  0.020  1.383
 JTE  FAL  CAK  single    1.346  0.020  1.346
 JTE  CAK  CAO  aromatic  1.382  0.020  1.382
 JTE  CAM  CAN  aromatic  1.396  0.020  1.396
 JTE  CAO  CAN  aromatic  1.390  0.020  1.390
 JTE  CAN  CAP  single    1.505  0.020  1.505
 JTE  CAP  CAQ  single    1.525  0.020  1.525
 JTE  CAP  CAR  single    1.553  0.020  1.553
 JTE  OAS  CAR  deloc     1.246  0.020  1.246
 JTE  CAR  OAT  deloc     1.244  0.020  1.244
 JTE  CAP  H2   single    0.970  0.020  1.090
 JTE  CAQ  H3   single    0.970  0.020  1.090
 JTE  CAQ  H4   single    0.970  0.020  1.090
 JTE  CAQ  H5   single    0.970  0.020  1.090
 JTE  CAO  H6   single    0.930  0.020  1.080
 JTE  CAM  H7   single    0.930  0.020  1.080
 JTE  CAI  H8   single    0.930  0.020  1.080
 JTE  CAH  H9   single    0.930  0.020  1.080
 JTE  CAE  H10  single    0.970  0.020  1.090
 JTE  CAE  H11  single    0.970  0.020  1.090
 JTE  CAE  H12  single    0.970  0.020  1.090
 JTE  CAC  H13  single    0.930  0.020  1.080
 JTE  CAA  H14  single    0.970  0.020  1.090
 JTE  CAA  H15  single    0.970  0.020  1.090
 JTE  CAA  H16  single    0.970  0.020  1.090
 JTE  CAF  H17  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
 JTE  CAP  CAR  OAT  117.39  3.000
 JTE  OAT  CAR  OAS  126.81  3.000
 JTE  CAP  CAR  OAS  115.78  3.000
 JTE  H2   CAP  CAN  107.11  3.000
 JTE  H2   CAP  CAQ  107.60  3.000
 JTE  CAN  CAP  CAQ  111.39  3.000
 JTE  H2   CAP  CAR  105.59  3.000
 JTE  CAQ  CAP  CAR  113.94  3.000
 JTE  CAN  CAP  CAR  110.77  3.000
 JTE  H5   CAQ  H4   107.85  3.000
 JTE  H5   CAQ  H3   107.77  3.000
 JTE  H4   CAQ  H3   107.55  3.000
 JTE  H5   CAQ  CAP  110.86  3.000
 JTE  H4   CAQ  CAP  110.85  3.000
 JTE  H3   CAQ  CAP  111.78  3.000
 JTE  CAM  CAN  CAO  117.90  3.000
 JTE  CAO  CAN  CAP  121.11  3.000
 JTE  CAM  CAN  CAP  120.97  3.000
 JTE  H6   CAO  CAK  119.31  3.000
 JTE  H6   CAO  CAN  120.59  3.000
 JTE  CAK  CAO  CAN  120.10  3.000
 JTE  CAJ  CAK  FAL  118.97  3.000
 JTE  FAL  CAK  CAO  117.82  3.000
 JTE  CAJ  CAK  CAO  123.20  3.000
 JTE  H7   CAM  CAI  119.04  3.000
 JTE  H7   CAM  CAN  119.98  3.000
 JTE  CAI  CAM  CAN  120.98  3.000
 JTE  H8   CAI  CAJ  118.67  3.000
 JTE  H8   CAI  CAM  119.50  3.000
 JTE  CAJ  CAI  CAM  121.83  3.000
 JTE  CAG  CAJ  CAI  121.15  3.000
 JTE  CAI  CAJ  CAK  115.98  3.000
 JTE  CAG  CAJ  CAK  122.85  3.000
 JTE  CAF  CAG  CAH  118.93  3.000
 JTE  CAH  CAG  CAJ  121.56  3.000
 JTE  CAF  CAG  CAJ  119.48  3.000
 JTE  H9   CAH  CAD  119.03  3.000
 JTE  H9   CAH  CAG  119.97  3.000
 JTE  CAD  CAH  CAG  120.97  3.000
 JTE  CAC  CAD  CAE  120.55  3.000
 JTE  CAE  CAD  CAH  120.67  3.000
 JTE  CAC  CAD  CAH  118.78  3.000
 JTE  H12  CAE  H11  108.09  3.000
 JTE  H12  CAE  H10  107.33  3.000
 JTE  H11  CAE  H10  107.19  3.000
 JTE  H12  CAE  CAD  111.63  3.000
 JTE  H11  CAE  CAD  111.49  3.000
 JTE  H10  CAE  CAD  110.90  3.000
 JTE  H13  CAC  CAB  119.33  3.000
 JTE  H13  CAC  CAD  119.12  3.000
 JTE  CAB  CAC  CAD  121.55  3.000
 JTE  CAF  CAB  CAA  120.93  3.000
 JTE  CAF  CAB  CAC  118.51  3.000
 JTE  CAA  CAB  CAC  120.55  3.000
 JTE  H16  CAA  H15  107.96  3.000
 JTE  H16  CAA  H14  107.06  3.000
 JTE  H15  CAA  H14  107.55  3.000
 JTE  H16  CAA  CAB  111.48  3.000
 JTE  H15  CAA  CAB  111.61  3.000
 JTE  H14  CAA  CAB  110.99  3.000
 JTE  H17  CAF  CAB  119.39  3.000
 JTE  H17  CAF  CAG  119.36  3.000
 JTE  CAB  CAF  CAG  121.26  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
 JTE  CONST_01  CAJ  CAI  CAM  CAN    0.00   0.0  0
 JTE  CONST_02  CAJ  CAK  CAO  CAN    0.00   0.0  0
 JTE  CONST_03  CAG  CAJ  CAK  CAO  180.00   0.0  0
 JTE  CONST_04  CAI  CAJ  CAK  CAO    0.00   0.0  0
 JTE  CONST_05  CAI  CAM  CAN  CAO    0.00   0.0  0
 JTE  CONST_08  CAM  CAI  CAJ  CAK    0.00   0.0  0
 JTE  CONST_09  CAM  CAN  CAO  CAK    0.00   0.0  0
 JTE  CONST_10  CAG  CAJ  CAI  CAM  180.00   0.0  0
 JTE  CONST_13  CAB  CAF  CAG  CAJ  180.00   0.0  0
 JTE  CONST_14  CAD  CAH  CAG  CAJ  180.00   0.0  0
 JTE  CONST_15  CAC  CAB  CAF  CAG    0.00   0.0  0
 JTE  CONST_16  CAC  CAD  CAH  CAG    0.00   0.0  0
 JTE  CONST_17  CAB  CAC  CAD  CAH    0.00   0.0  0
 JTE  CONST_18  CAB  CAF  CAG  CAH    0.00   0.0  0
 JTE  CONST_19  CAF  CAB  CAC  CAD    0.00   0.0  0
 JTE  CONST_20  CAF  CAG  CAH  CAD    0.00   0.0  0
 JTE  CONST_21  CAI  CAM  CAN  CAP  180.00   0.0  0
 JTE  CONST_22  CAK  CAO  CAN  CAP  180.00   0.0  0
 JTE  CONST_23  FAL  CAK  CAO  CAN  180.00   0.0  0
 JTE  CONST_24  CAG  CAJ  CAK  FAL    0.00   0.0  0
 JTE  CONST_25  CAI  CAJ  CAK  FAL  180.00   0.0  0
 JTE  CONST_26  CAA  CAB  CAF  CAG  180.00   0.0  0
 JTE  CONST_27  CAE  CAD  CAH  CAG  180.00   0.0  0
 JTE  CONST_28  CAA  CAB  CAC  CAD  180.00   0.0  0
 JTE  CONST_29  CAB  CAC  CAD  CAE  180.00   0.0  0
 JTE  CONST_30  H8   CAI  CAM  CAN  180.00   0.0  0
 JTE  CONST_31  H7   CAM  CAN  CAO  180.00   0.0  0
 JTE  CONST_32  H6   CAO  CAN  CAM  180.00   0.0  0
 JTE  CONST_33  H17  CAF  CAG  CAJ    0.00   0.0  0
 JTE  CONST_34  H9   CAH  CAG  CAJ    0.00   0.0  0
 JTE  CONST_35  H13  CAC  CAD  CAH  180.00   0.0  0
 JTE  Var_01    H10  CAE  CAD  CAH   94.15  30.0  2
 JTE  Var_02    H14  CAA  CAB  CAC   73.35  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 JTE  chir_01  CAP  CAN  CAQ  CAR  negativ

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
 JTE  plan-1  CAP  0.020
 JTE  plan-1  CAN  0.020
 JTE  plan-1  CAO  0.020
 JTE  plan-1  CAK  0.020
 JTE  plan-1  FAL  0.020
 JTE  plan-1  CAM  0.020
 JTE  plan-1  CAI  0.020
 JTE  plan-1  CAJ  0.020
 JTE  plan-1  CAG  0.020
 JTE  plan-1  H6   0.020
 JTE  plan-1  H7   0.020
 JTE  plan-1  H8   0.020
 JTE  plan-2  CAJ  0.020
 JTE  plan-2  CAG  0.020
 JTE  plan-2  CAH  0.020
 JTE  plan-2  CAD  0.020
 JTE  plan-2  CAE  0.020
 JTE  plan-2  CAC  0.020
 JTE  plan-2  CAB  0.020
 JTE  plan-2  CAA  0.020
 JTE  plan-2  CAF  0.020
 JTE  plan-2  H9   0.020
 JTE  plan-2  H13  0.020
 JTE  plan-2  H17  0.020
 JTE  plan-3  OAS  0.020
 JTE  plan-3  CAR  0.020
 JTE  plan-3  OAT  0.020
 JTE  plan-3  CAP  0.020

