# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 19:30:49 2022
#   Inital geometry file: a 121 line input string
#   Ligand name: {4-[({2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxy}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(SCc2sc(nc2C)c3ccc(c(F)c3)C(F)(F)F)ccc1OCC(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
 GW0  GW0  '{4-[({2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxy}acetic acid'  ligand  47  31  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GW0
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
 GW0  CAA   C  CH3    0  -0.709   6.7463   0.2502   2.7791
 GW0  OAC   O  OC    -1  -0.624  10.4152  -1.1822  -1.8476
 GW0  OAD   O  O      0  -0.589  10.3271  -0.7695   0.3472
 GW0  CAI   C  CR16   0  -0.265   4.1632  -0.1175  -0.6328
 GW0  CAJ   C  CR16   0  -0.285  -5.0384   1.4417  -0.3357
 GW0  CAK   C  CR16   0  -0.368   5.5306  -0.3486  -0.7617
 GW0  CAL   C  CR16   0  -0.253  -6.3872   1.1662  -0.2082
 GW0  CAM   C  CR16   0  -0.295   4.4851   0.3498   1.6932
 GW0  CAN   C  CR16   0  -0.485  -4.5326  -0.8927  -0.0540
 GW0  CAO   C  CH2    0  -0.332   8.3101  -0.7590  -0.9372
 GW0  CAP   C  CH2    0  -0.679   1.1809   0.4208  -0.7741
 GW0  NAQ   N  N      0  -0.404  -2.2230   1.9374  -0.5436
 GW0  OAR   O  O2     0  -0.451   7.7045  -0.4367   0.2982
 GW0  SAS   S  S2     0   0.058   1.9146   0.5611   0.8855
 GW0  SAT   S  S2     0   0.269  -1.4513  -0.4828  -0.4470
 GW0  CAU   C  C      0   0.382   9.8314  -0.9146  -0.7787
 GW0  CAV   C  CR6    0   0.007   5.8452   0.1205   1.5876
 GW0  CAW   C  CR5    0   0.361  -0.8691   1.9688  -0.6824
 GW0  CAX   C  CR6    0  -0.124   3.6272   0.2356   0.5945
 GW0  CAY   C  CR6    0   0.614  -5.8802  -1.1414   0.0709
 GW0  CAZ   C  CR6    0   0.126  -4.0978   0.4148  -0.2623
 GW0  CBA   C  CR6    0   0.347   6.3765  -0.2336   0.3338
 GW0  CBB   C  CR5    0  -0.245  -0.2662   0.7411  -0.6678
 GW0  CBC   C  CR6    0  -0.411  -6.8328  -0.1346  -0.0035
 GW0  CBD   C  CR5    0   0.019  -2.6777   0.7299  -0.4099
 GW0  CBE   C  CT     0   1.064  -8.2881  -0.4573   0.1365
 GW0  HAA   H  HCH3   0   0.243   7.2431  -0.6933   3.0113
 GW0  HAAA  H  HCH3   0   0.243   7.5316   0.9884   2.6102
 GW0  HAAB  H  HCH3   0   0.240   6.1832   0.5560   3.6595
 GW0  HAB   H  HCH3   0   0.260  -0.2979   3.8798   0.0781
 GW0  HABA  H  HCH3   0   0.247   0.8920   3.1585  -0.9983
 GW0  HABB  H  HCH3   0   0.258  -0.5931   3.8483  -1.6549
 GW0  HAI   H  HCR6   0   0.268   3.5443  -0.2219  -1.5134
 GW0  HAJ   H  HCR6   0   0.275  -4.7131   2.4589  -0.4983
 GW0  HAK   H  HCR6   0   0.278   5.9102  -0.6205  -1.7368
 GW0  HAL   H  HCR6   0   0.290  -7.0932   1.9816  -0.2718
 GW0  HAM   H  HCR6   0   0.255   4.0835   0.6307   2.6609
 GW0  HAN   H  HCR6   0   0.288  -3.8438  -1.7256   0.0156
 GW0  HAO   H  HCH2   0   0.226   7.8987  -1.6941  -1.3383
 GW0  HAOA  H  HCH2   0   0.225   8.1085   0.0213  -1.6820
 GW0  HAP   H  HCH2   0   0.305   1.6692   1.1226  -1.4511
 GW0  HAPA  H  HCH2   0   0.309   1.3385  -0.5851  -1.1630
 GW0  FAF   F  F      0  -0.296  -9.0506   0.6306   0.0190
 GW0  FAG   F  F      0  -0.309  -8.5658  -1.0045   1.3267
 GW0  FAH   F  F      0  -0.308  -8.6987  -1.3266  -0.7954
 GW0  CAB   C  CH3    0  -0.730  -0.1749   3.2794  -0.8242
 GW0  FAE   F  F      0  -0.295  -6.2784  -2.4007   0.2722

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
 GW0  CAV  CAA   single    1.499  0.020  1.499
 GW0  CAA  HAA   single    0.970  0.020  1.090
 GW0  CAA  HAAA  single    0.970  0.020  1.090
 GW0  CAA  HAAB  single    0.970  0.020  1.090
 GW0  CAB  CAW   single    1.490  0.020  1.490
 GW0  CAB  HAB   single    0.970  0.020  1.090
 GW0  CAB  HABA  single    0.970  0.020  1.090
 GW0  CAB  HABB  single    0.970  0.020  1.090
 GW0  OAC  CAU   deloc     1.247  0.020  1.247
 GW0  OAD  CAU   deloc     1.239  0.020  1.239
 GW0  CAY  FAE   single    1.336  0.020  1.336
 GW0  CBE  FAF   single    1.334  0.020  1.334
 GW0  CBE  FAG   single    1.339  0.020  1.339
 GW0  CBE  FAH   single    1.339  0.020  1.339
 GW0  CAI  CAK   aromatic  1.393  0.020  1.393
 GW0  CAI  CAX   aromatic  1.385  0.020  1.385
 GW0  CAI  HAI   single    0.930  0.020  1.080
 GW0  CAZ  CAJ   aromatic  1.394  0.020  1.394
 GW0  CAJ  CAL   aromatic  1.383  0.020  1.383
 GW0  CAJ  HAJ   single    0.930  0.020  1.080
 GW0  CAK  CBA   aromatic  1.389  0.020  1.389
 GW0  CAK  HAK   single    0.930  0.020  1.080
 GW0  CAL  CBC   aromatic  1.390  0.020  1.390
 GW0  CAL  HAL   single    0.930  0.020  1.080
 GW0  CAX  CAM   aromatic  1.399  0.020  1.399
 GW0  CAM  CAV   aromatic  1.383  0.020  1.383
 GW0  CAM  HAM   single    0.930  0.020  1.080
 GW0  CAZ  CAN   aromatic  1.394  0.020  1.394
 GW0  CAN  CAY   aromatic  1.376  0.020  1.376
 GW0  CAN  HAN   single    0.930  0.020  1.080
 GW0  CAU  CAO   single    1.537  0.020  1.537
 GW0  CAO  OAR   single    1.413  0.020  1.413
 GW0  CAO  HAO   single    0.970  0.020  1.090
 GW0  CAO  HAOA  single    0.970  0.020  1.090
 GW0  CAP  SAS   single    1.820  0.020  1.820
 GW0  CAP  CBB   single    1.486  0.020  1.486
 GW0  CAP  HAP   single    0.970  0.020  1.090
 GW0  CAP  HAPA  single    0.970  0.020  1.090
 GW0  CAW  NAQ   aromatic  1.361  0.020  1.361
 GW0  NAQ  CBD   aromatic  1.297  0.020  1.297
 GW0  CBA  OAR   single    1.344  0.020  1.344
 GW0  SAS  CAX   single    1.767  0.020  1.767
 GW0  CBB  SAT   aromatic  1.718  0.020  1.718
 GW0  SAT  CBD   aromatic  1.725  0.020  1.725
 GW0  CBA  CAV   aromatic  1.407  0.020  1.407
 GW0  CBB  CAW   aromatic  1.368  0.020  1.368
 GW0  CAY  CBC   aromatic  1.388  0.020  1.388
 GW0  CBD  CAZ   single    1.462  0.020  1.462
 GW0  CBC  CBE   single    1.497  0.020  1.497

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
 GW0  HAAB  CAA  HAAA  107.91  3.000
 GW0  HAAB  CAA  HAA   107.83  3.000
 GW0  HAAA  CAA  HAA   106.87  3.000
 GW0  HAAB  CAA  CAV   110.85  3.000
 GW0  HAAA  CAA  CAV   111.60  3.000
 GW0  HAA   CAA  CAV   111.58  3.000
 GW0  HAI   CAI  CAX   121.65  3.000
 GW0  HAI   CAI  CAK   118.06  3.000
 GW0  CAX   CAI  CAK   120.29  3.000
 GW0  HAJ   CAJ  CAZ   119.89  3.000
 GW0  HAJ   CAJ  CAL   119.69  3.000
 GW0  CAZ   CAJ  CAL   120.43  3.000
 GW0  HAK   CAK  CBA   121.22  3.000
 GW0  HAK   CAK  CAI   118.03  3.000
 GW0  CBA   CAK  CAI   120.75  3.000
 GW0  HAL   CAL  CBC   120.36  3.000
 GW0  HAL   CAL  CAJ   118.80  3.000
 GW0  CBC   CAL  CAJ   120.85  3.000
 GW0  HAM   CAM  CAX   119.66  3.000
 GW0  HAM   CAM  CAV   118.36  3.000
 GW0  CAX   CAM  CAV   121.98  3.000
 GW0  HAN   CAN  CAZ   122.19  3.000
 GW0  HAN   CAN  CAY   118.56  3.000
 GW0  CAZ   CAN  CAY   119.25  3.000
 GW0  HAOA  CAO  HAO   106.80  3.000
 GW0  HAOA  CAO  CAU   108.89  3.000
 GW0  HAO   CAO  CAU   108.80  3.000
 GW0  HAOA  CAO  OAR   110.64  3.000
 GW0  HAO   CAO  OAR   110.68  3.000
 GW0  CAU   CAO  OAR   110.92  3.000
 GW0  HAPA  CAP  HAP   107.92  3.000
 GW0  HAPA  CAP  CBB   111.43  3.000
 GW0  HAP   CAP  CBB   109.98  3.000
 GW0  HAPA  CAP  SAS   109.77  3.000
 GW0  HAP   CAP  SAS   109.63  3.000
 GW0  CBB   CAP  SAS   108.10  3.000
 GW0  CBD   NAQ  CAW   112.37  3.000
 GW0  CBA   OAR  CAO   118.76  3.000
 GW0  CAX   SAS  CAP   103.08  3.000
 GW0  CBD   SAT  CBB    89.56  3.000
 GW0  CAO   CAU  OAD   118.54  3.000
 GW0  CAO   CAU  OAC   113.37  3.000
 GW0  OAD   CAU  OAC   128.09  3.000
 GW0  CBA   CAV  CAM   118.75  3.000
 GW0  CBA   CAV  CAA   120.19  3.000
 GW0  CAM   CAV  CAA   121.06  3.000
 GW0  CBB   CAW  NAQ   114.62  3.000
 GW0  CBB   CAW  CAB   125.81  3.000
 GW0  NAQ   CAW  CAB   119.56  3.000
 GW0  SAS   CAX  CAM   116.75  3.000
 GW0  SAS   CAX  CAI   124.60  3.000
 GW0  CAM   CAX  CAI   118.65  3.000
 GW0  CBC   CAY  CAN   122.43  3.000
 GW0  CBC   CAY  FAE   119.16  3.000
 GW0  CAN   CAY  FAE   118.41  3.000
 GW0  CBD   CAZ  CAN   121.35  3.000
 GW0  CBD   CAZ  CAJ   119.41  3.000
 GW0  CAN   CAZ  CAJ   119.24  3.000
 GW0  CAV   CBA  OAR   115.78  3.000
 GW0  CAV   CBA  CAK   119.58  3.000
 GW0  OAR   CBA  CAK   124.64  3.000
 GW0  CAW   CBB  SAT   109.68  3.000
 GW0  CAW   CBB  CAP   128.46  3.000
 GW0  SAT   CBB  CAP   121.83  3.000
 GW0  CBE   CBC  CAY   120.38  3.000
 GW0  CBE   CBC  CAL   121.80  3.000
 GW0  CAY   CBC  CAL   117.82  3.000
 GW0  CAZ   CBD  SAT   122.76  3.000
 GW0  CAZ   CBD  NAQ   123.47  3.000
 GW0  SAT   CBD  NAQ   113.77  3.000
 GW0  CBC   CBE  FAH   111.90  3.000
 GW0  CBC   CBE  FAG   111.88  3.000
 GW0  FAH   CBE  FAG   106.84  3.000
 GW0  CBC   CBE  FAF   111.82  3.000
 GW0  FAH   CBE  FAF   107.04  3.000
 GW0  FAG   CBE  FAF   107.04  3.000
 GW0  HABB  CAB  HABA  108.20  3.000
 GW0  HABB  CAB  HAB   107.44  3.000
 GW0  HABA  CAB  HAB   107.71  3.000
 GW0  HABB  CAB  CAW   110.66  3.000
 GW0  HABA  CAB  CAW   111.99  3.000
 GW0  HAB   CAB  CAW   110.66  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
 GW0  CONST_01  CAV  CBA  CAK  CAI     0.00   0.0  0
 GW0  CONST_02  CAV  CAM  CAX  CAI     0.00   0.0  0
 GW0  CONST_03  CAY  CAN  CAZ  CAJ     0.00   0.0  0
 GW0  CONST_04  NAQ  CBD  CAZ  CAJ     0.00   0.0  0
 GW0  CONST_05  SAT  CBD  CAZ  CAJ   180.00   0.0  0
 GW0  CONST_06  CAY  CBC  CAL  CAJ     0.00   0.0  0
 GW0  CONST_07  CAM  CAX  CAI  CAK     0.00   0.0  0
 GW0  CONST_08  CAM  CAV  CBA  CAK     0.00   0.0  0
 GW0  CONST_09  CAN  CAZ  CAJ  CAL     0.00   0.0  0
 GW0  CONST_10  CBD  CAZ  CAJ  CAL   180.00   0.0  0
 GW0  CONST_11  CAN  CAY  CBC  CAL     0.00   0.0  0
 GW0  CONST_12  NAQ  CBD  CAZ  CAN   180.00   0.0  0
 GW0  CONST_13  SAT  CBD  CAZ  CAN     0.00   0.0  0
 GW0  CONST_14  SAT  CBB  CAW  NAQ     0.00   0.0  0
 GW0  CONST_15  CBB  SAT  CBD  NAQ     0.00   0.0  0
 GW0  CONST_16  CAW  NAQ  CBD  SAT     0.00   0.0  0
 GW0  CONST_17  CAZ  CBD  NAQ  CAW   180.00   0.0  0
 GW0  CONST_18  CBD  SAT  CBB  CAW     0.00   0.0  0
 GW0  CONST_19  CBA  CAK  CAI  CAX     0.00   0.0  0
 GW0  CONST_20  CBA  CAV  CAM  CAX     0.00   0.0  0
 GW0  CONST_21  CBD  CAZ  CAN  CAY   180.00   0.0  0
 GW0  CONST_22  CBC  CAL  CAJ  CAZ     0.00   0.0  0
 GW0  CONST_23  CBC  CAY  CAN  CAZ     0.00   0.0  0
 GW0  CONST_24  CBB  SAT  CBD  CAZ   180.00   0.0  0
 GW0  CONST_25  CBD  NAQ  CAW  CBB     0.00   0.0  0
 GW0  CONST_26  CAX  CAM  CAV  CAA   180.00   0.0  0
 GW0  CONST_27  CAK  CBA  CAV  CAA   180.00   0.0  0
 GW0  CONST_28  CBD  NAQ  CAW  CAB   180.00   0.0  0
 GW0  CONST_29  SAT  CBB  CAW  CAB   180.00   0.0  0
 GW0  CONST_30  CAZ  CAN  CAY  FAE   180.00   0.0  0
 GW0  CONST_31  CAL  CBC  CAY  FAE   180.00   0.0  0
 GW0  CONST_32  OAR  CBA  CAK  CAI   180.00   0.0  0
 GW0  CONST_33  CBE  CBC  CAL  CAJ   180.00   0.0  0
 GW0  CONST_34  SAS  CAX  CAI  CAK   180.00   0.0  0
 GW0  CONST_35  OAR  CBA  CAV  CAM   180.00   0.0  0
 GW0  CONST_36  CBE  CBC  CAY  CAN   180.00   0.0  0
 GW0  CONST_37  CBD  SAT  CBB  CAP   180.00   0.0  0
 GW0  CONST_38  NAQ  CAW  CBB  CAP   180.00   0.0  0
 GW0  CONST_39  CAV  CAM  CAX  SAS   180.00   0.0  0
 GW0  CONST_40  HAM  CAM  CAX  CAI   180.00   0.0  0
 GW0  CONST_41  HAN  CAN  CAZ  CAJ   180.00   0.0  0
 GW0  CONST_42  HAI  CAI  CAX  CAM   180.00   0.0  0
 GW0  CONST_43  HAJ  CAJ  CAZ  CAN   180.00   0.0  0
 GW0  CONST_44  HAK  CAK  CBA  CAV   180.00   0.0  0
 GW0  CONST_45  HAL  CAL  CBC  CAY   180.00   0.0  0
 GW0  Var_01    CAL  CBC  CBE  FAF     0.98  30.0  2
 GW0  Var_02    CAV  CBA  OAR  CAO  -178.27  30.0  2
 GW0  Var_03    SAT  CBB  CAP  SAS   -93.69  30.0  2
 GW0  Var_04    CBB  CAP  SAS  CAX  -177.34  30.0  1
 GW0  Var_05    HAA  CAA  CAV  CAM   118.89  30.0  2
 GW0  Var_06    HAB  CAB  CAW  NAQ    63.90  30.0  2
 GW0  Var_07    HAO  CAO  OAR  CBA   -60.66  30.0  2
 GW0  Var_08    OAR  CAO  CAU  OAC  -179.09  30.0  3

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
 GW0  plan-1  CAP  0.020
 GW0  plan-1  NAQ  0.020
 GW0  plan-1  SAT  0.020
 GW0  plan-1  CAW  0.020
 GW0  plan-1  CAZ  0.020
 GW0  plan-1  CBB  0.020
 GW0  plan-1  CBD  0.020
 GW0  plan-1  CAB  0.020
 GW0  plan-2  CAA  0.020
 GW0  plan-2  CAI  0.020
 GW0  plan-2  CAK  0.020
 GW0  plan-2  CAM  0.020
 GW0  plan-2  OAR  0.020
 GW0  plan-2  SAS  0.020
 GW0  plan-2  CAV  0.020
 GW0  plan-2  CAX  0.020
 GW0  plan-2  CBA  0.020
 GW0  plan-2  HAI  0.020
 GW0  plan-2  HAK  0.020
 GW0  plan-2  HAM  0.020
 GW0  plan-3  CAJ  0.020
 GW0  plan-3  CAL  0.020
 GW0  plan-3  CAN  0.020
 GW0  plan-3  CAY  0.020
 GW0  plan-3  CAZ  0.020
 GW0  plan-3  CBC  0.020
 GW0  plan-3  CBD  0.020
 GW0  plan-3  CBE  0.020
 GW0  plan-3  HAJ  0.020
 GW0  plan-3  HAL  0.020
 GW0  plan-3  HAN  0.020
 GW0  plan-3  FAE  0.020
 GW0  plan-4  OAC  0.020
 GW0  plan-4  OAD  0.020
 GW0  plan-4  CAO  0.020
 GW0  plan-4  CAU  0.020

