# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 14:21:30 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: (2~{R})-2-[4-[3,5-bis(chloranyl)phenyl]-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(Cl)cc(Cl)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
 JTK  JTK  '(2~{R})-2-[4-[3,5-bis(chloranyl)phenyl]-3-fluoranyl-phenyl]propanoic acid'  ligand  30  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_JTK
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
 JTK  OAS  O   OC    -1  -0.596  -6.2428  -0.9879  -0.2481
 JTK  CAR  C   C      0   0.426  -5.1825  -0.6701   0.3203
 JTK  OAT  O   O      0  -0.606  -4.6391  -1.2596   1.2739
 JTK  CAP  C   CH1    0  -0.480  -4.4707   0.6200  -0.1718
 JTK  CAQ  C   CH3    0  -0.643  -4.9353   1.0955  -1.5443
 JTK  CAN  C   C      0   0.212  -2.9765   0.4558  -0.1241
 JTK  CAO  C   C1     0  -0.495  -2.1963   1.2325   0.7240
 JTK  CAK  C   C      0   0.545  -0.8226   1.0866   0.7281
 JTK  FAL  F   F      0  -0.309  -0.1089   1.8448   1.5784
 JTK  CAM  C   C1     0  -0.300  -2.3293  -0.4624  -0.9525
 JTK  CAI  C   C1     0  -0.267  -0.9535  -0.5944  -0.9305
 JTK  CAJ  C   C      0  -0.172  -0.1560   0.1862  -0.0890
 JTK  CAG  C   CR6    0   0.093   1.3113   0.0297  -0.0744
 JTK  CAH  C   CR16   0  -0.254   2.1592   1.1336  -0.1559
 JTK  CAD  C   CR6    0  -0.027   3.5294   0.9390  -0.1734
 JTK  CL1  CL  CL     0  -0.112   4.5735   2.3144  -0.2859
 JTK  CAC  C   CR16   0  -0.186   4.0948  -0.3247  -0.1113
 JTK  CAB  C   CR6    0  -0.028   3.2354  -1.4081  -0.0338
 JTK  CL2  CL  CL     0  -0.112   3.9034  -3.0018   0.0471
 JTK  CAF  C   CR16   0  -0.255   1.8603  -1.2499  -0.0120
 JTK  H2   H   HCH1   0   0.251  -4.7336   1.3981   0.5560
 JTK  H3   H   HCH3   0   0.217  -4.7534   0.3456  -2.3152
 JTK  H4   H   HCH3   0   0.227  -6.0031   1.3078  -1.5383
 JTK  H5   H   HCH3   0   0.216  -4.4146   2.0083  -1.8382
 JTK  H6   H   H      0   0.269  -2.6545   1.9542   1.3901
 JTK  H7   H   H      0   0.252  -2.9059  -1.0822  -1.6285
 JTK  H8   H   H      0   0.265  -0.4749  -1.3077  -1.5905
 JTK  H9   H   HCR6   0   0.281   1.7592   2.1346  -0.2354
 JTK  H10  H   HCR6   0   0.303   5.1671  -0.4595  -0.1258
 JTK  H11  H   HCR6   0   0.287   1.2154  -2.1150   0.0643

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
 JTK  OAT  CAR  deloc     1.246  0.020  1.246
 JTK  CAR  OAS  deloc     1.244  0.020  1.244
 JTK  CAR  CAP  single    1.554  0.020  1.554
 JTK  CAQ  CAP  single    1.525  0.020  1.525
 JTK  CAP  CAN  single    1.504  0.020  1.504
 JTK  CAN  CAO  aromatic  1.390  0.020  1.390
 JTK  CAN  CAM  aromatic  1.396  0.020  1.396
 JTK  CAO  CAK  aromatic  1.381  0.020  1.381
 JTK  CAM  CAI  aromatic  1.382  0.020  1.382
 JTK  CAK  FAL  single    1.344  0.020  1.344
 JTK  CAK  CAJ  aromatic  1.387  0.020  1.387
 JTK  CAI  CAJ  aromatic  1.398  0.020  1.398
 JTK  CAJ  CAG  single    1.476  0.020  1.476
 JTK  CAG  CAF  aromatic  1.394  0.020  1.394
 JTK  CAG  CAH  aromatic  1.394  0.020  1.394
 JTK  CAF  CAB  aromatic  1.384  0.020  1.384
 JTK  CAH  CAD  aromatic  1.384  0.020  1.384
 JTK  CAB  CL2  single    1.730  0.020  1.730
 JTK  CAB  CAC  aromatic  1.385  0.020  1.385
 JTK  CAD  CAC  aromatic  1.386  0.020  1.386
 JTK  CAD  CL1  single    1.730  0.020  1.730
 JTK  CAP  H2   single    0.970  0.020  1.090
 JTK  CAQ  H3   single    0.970  0.020  1.090
 JTK  CAQ  H4   single    0.970  0.020  1.090
 JTK  CAQ  H5   single    0.970  0.020  1.090
 JTK  CAO  H6   single    0.930  0.020  1.080
 JTK  CAM  H7   single    0.930  0.020  1.080
 JTK  CAI  H8   single    0.930  0.020  1.080
 JTK  CAH  H9   single    0.930  0.020  1.080
 JTK  CAC  H10  single    0.930  0.020  1.080
 JTK  CAF  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
 JTK  CAP  CAR  OAT  115.82  3.000
 JTK  CAP  CAR  OAS  117.25  3.000
 JTK  OAT  CAR  OAS  126.91  3.000
 JTK  H2   CAP  CAN  107.13  3.000
 JTK  H2   CAP  CAQ  107.63  3.000
 JTK  CAN  CAP  CAQ  111.42  3.000
 JTK  H2   CAP  CAR  105.60  3.000
 JTK  CAN  CAP  CAR  110.76  3.000
 JTK  CAQ  CAP  CAR  113.85  3.000
 JTK  H5   CAQ  H4   107.84  3.000
 JTK  H5   CAQ  H3   107.77  3.000
 JTK  H4   CAQ  H3   107.55  3.000
 JTK  H5   CAQ  CAP  110.97  3.000
 JTK  H4   CAQ  CAP  110.77  3.000
 JTK  H3   CAQ  CAP  111.77  3.000
 JTK  CAM  CAN  CAO  118.00  3.000
 JTK  CAM  CAN  CAP  120.91  3.000
 JTK  CAO  CAN  CAP  121.07  3.000
 JTK  H6   CAO  CAK  119.27  3.000
 JTK  H6   CAO  CAN  120.66  3.000
 JTK  CAK  CAO  CAN  120.07  3.000
 JTK  CAJ  CAK  FAL  118.93  3.000
 JTK  CAJ  CAK  CAO  123.02  3.000
 JTK  FAL  CAK  CAO  118.05  3.000
 JTK  H7   CAM  CAI  119.02  3.000
 JTK  H7   CAM  CAN  119.99  3.000
 JTK  CAI  CAM  CAN  120.99  3.000
 JTK  H8   CAI  CAJ  118.85  3.000
 JTK  H8   CAI  CAM  119.53  3.000
 JTK  CAJ  CAI  CAM  121.61  3.000
 JTK  CAG  CAJ  CAI  120.93  3.000
 JTK  CAG  CAJ  CAK  122.75  3.000
 JTK  CAI  CAJ  CAK  116.31  3.000
 JTK  CAF  CAG  CAH  119.34  3.000
 JTK  CAH  CAG  CAJ  121.34  3.000
 JTK  CAF  CAG  CAJ  119.30  3.000
 JTK  H9   CAH  CAD  119.71  3.000
 JTK  H9   CAH  CAG  120.83  3.000
 JTK  CAD  CAH  CAG  119.43  3.000
 JTK  CAC  CAD  CL1  118.78  3.000
 JTK  CL1  CAD  CAH  119.11  3.000
 JTK  CAC  CAD  CAH  122.11  3.000
 JTK  H10  CAC  CAB  121.25  3.000
 JTK  H10  CAC  CAD  121.19  3.000
 JTK  CAB  CAC  CAD  117.56  3.000
 JTK  CAF  CAB  CL2  119.22  3.000
 JTK  CL2  CAB  CAC  118.93  3.000
 JTK  CAF  CAB  CAC  121.86  3.000
 JTK  H11  CAF  CAB  120.13  3.000
 JTK  H11  CAF  CAG  120.17  3.000
 JTK  CAB  CAF  CAG  119.70  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
 JTK  CONST_01  CAJ  CAK  CAO  CAN    0.00  0.0  0
 JTK  CONST_02  CAJ  CAI  CAM  CAN    0.00  0.0  0
 JTK  CONST_03  CAI  CAM  CAN  CAO    0.00  0.0  0
 JTK  CONST_04  CAI  CAJ  CAK  CAO    0.00  0.0  0
 JTK  CONST_05  CAG  CAJ  CAK  CAO  180.00  0.0  0
 JTK  CONST_06  CAM  CAN  CAO  CAK    0.00  0.0  0
 JTK  CONST_07  CAM  CAI  CAJ  CAK    0.00  0.0  0
 JTK  CONST_10  CAG  CAJ  CAI  CAM  180.00  0.0  0
 JTK  CONST_13  CAB  CAF  CAG  CAJ  180.00  0.0  0
 JTK  CONST_14  CAD  CAH  CAG  CAJ  180.00  0.0  0
 JTK  CONST_15  CAC  CAB  CAF  CAG    0.00  0.0  0
 JTK  CONST_16  CAC  CAD  CAH  CAG    0.00  0.0  0
 JTK  CONST_17  CAB  CAF  CAG  CAH    0.00  0.0  0
 JTK  CONST_18  CAB  CAC  CAD  CAH    0.00  0.0  0
 JTK  CONST_19  CAF  CAG  CAH  CAD    0.00  0.0  0
 JTK  CONST_20  CAF  CAB  CAC  CAD    0.00  0.0  0
 JTK  CONST_21  CAK  CAO  CAN  CAP  180.00  0.0  0
 JTK  CONST_22  CAI  CAM  CAN  CAP  180.00  0.0  0
 JTK  CONST_23  FAL  CAK  CAO  CAN  180.00  0.0  0
 JTK  CONST_24  CAI  CAJ  CAK  FAL  180.00  0.0  0
 JTK  CONST_25  CAG  CAJ  CAK  FAL    0.00  0.0  0
 JTK  CONST_26  CL2  CAB  CAF  CAG  180.00  0.0  0
 JTK  CONST_27  CL1  CAD  CAH  CAG  180.00  0.0  0
 JTK  CONST_28  CL2  CAB  CAC  CAD  180.00  0.0  0
 JTK  CONST_29  CAB  CAC  CAD  CL1  180.00  0.0  0
 JTK  CONST_30  H8   CAI  CAM  CAN  180.00  0.0  0
 JTK  CONST_31  H7   CAM  CAN  CAO  180.00  0.0  0
 JTK  CONST_32  H6   CAO  CAN  CAM  180.00  0.0  0
 JTK  CONST_33  H11  CAF  CAG  CAJ    0.00  0.0  0
 JTK  CONST_34  H9   CAH  CAG  CAJ    0.00  0.0  0
 JTK  CONST_35  H10  CAC  CAD  CAH  180.00  0.0  0

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
 JTK  chir_01  CAP  CAR  CAQ  CAN  positiv

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
 JTK  plan-1  CAP  0.020
 JTK  plan-1  CAN  0.020
 JTK  plan-1  CAO  0.020
 JTK  plan-1  CAK  0.020
 JTK  plan-1  FAL  0.020
 JTK  plan-1  CAM  0.020
 JTK  plan-1  CAI  0.020
 JTK  plan-1  CAJ  0.020
 JTK  plan-1  CAG  0.020
 JTK  plan-1  H6   0.020
 JTK  plan-1  H7   0.020
 JTK  plan-1  H8   0.020
 JTK  plan-2  CAJ  0.020
 JTK  plan-2  CAG  0.020
 JTK  plan-2  CAH  0.020
 JTK  plan-2  CAD  0.020
 JTK  plan-2  CL1  0.020
 JTK  plan-2  CAC  0.020
 JTK  plan-2  CAB  0.020
 JTK  plan-2  CL2  0.020
 JTK  plan-2  CAF  0.020
 JTK  plan-2  H9   0.020
 JTK  plan-2  H10  0.020
 JTK  plan-2  H11  0.020
 JTK  plan-3  OAS  0.020
 JTK  plan-3  CAR  0.020
 JTK  plan-3  OAT  0.020
 JTK  plan-3  CAP  0.020

