# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 20:32:44 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: 2-[4-[3-tert-butyl-5-(1,3-thiazol-2-ylcarbamoylamino)pyrazol-1-yl]phenyl]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1cc(NC(=O)Nc2sccn2)n(n1)c3ccc(CC(O)=O)cc3
#
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
 Z83  Z83  '2-[4-[3-tert-butyl-5-(1,3-thiazol-2-ylcarbamoylamino)pyrazol-1-yl]phenyl]ethanoic acid'  ligand  48  28  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Z83
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
 Z83  CAA   C  CH3    0  -0.631  -0.9858   4.9933   1.6016
 Z83  CAB   C  CH3    0  -0.636  -1.5068   5.1592  -0.8390
 Z83  CAC   C  CH3    0  -0.637   0.8463   5.3946  -0.0467
 Z83  OAD   O  OC    -1  -0.622   7.2307  -2.7087   0.1095
 Z83  OAF   O  O      0  -0.593   6.0728  -1.1078   1.1434
 Z83  CAG   C  CR15   0  -0.021  -5.2568  -4.2985  -0.1778
 Z83  CAH   C  CR15   0  -0.516  -6.1231  -3.3171   0.1616
 Z83  CAI   C  CR16   0  -0.317   3.6994  -0.3345  -1.3650
 Z83  CAJ   C  CR16   0  -0.299   2.9264  -1.5381   0.5463
 Z83  CAK   C  CR16   0  -0.252   2.6408   0.5524  -1.2496
 Z83  CAL   C  CR16   0  -0.291   1.8704  -0.6520   0.6869
 Z83  CAM   C  CR15   0  -0.547  -1.3445   2.2144   0.0490
 Z83  NAO   N  N      0  -0.426  -3.9542  -3.9144  -0.3392
 Z83  NAP   N  N      0  -0.315   0.8696   2.6180  -0.0350
 Z83  NAQ   N  NH1    0  -0.791  -1.1176  -0.2923  -0.1960
 Z83  SAS   S  S2     0   0.222  -5.2872  -1.8138   0.2944
 Z83  CAT   C  C      0   0.424   6.2150  -2.0129   0.3046
 Z83  CAU   C  C      0   0.775  -2.4083  -0.6887  -0.0148
 Z83  CAV   C  CR6    0   0.187   3.8590  -1.3980  -0.4786
 Z83  CAW   C  CR6    0   0.257   1.7220   0.3908  -0.2210
 Z83  CAX   C  CR5    0   0.349  -0.3137   3.1813   0.0610
 Z83  CAY   C  CR5    0   0.653  -0.6844   1.0136  -0.0665
 Z83  CAZ   C  CR5    0   0.300  -3.8267  -2.6448  -0.1238
 Z83  NBA   N  NR5    0  -0.456   0.6416   1.2935  -0.0987
 Z83  CBB   C  CT     0  -0.189  -0.4797   4.6727   0.1895
 Z83  HAA   H  HCH3   0   0.226  -1.1434   6.0681   1.7150
 Z83  HAAA  H  HCH3   0   0.228  -1.9327   4.4939   1.8137
 Z83  HAAB  H  HCH3   0   0.228  -0.2649   4.6788   2.3586
 Z83  HAB   H  HCH3   0   0.228  -1.6273   6.2421  -0.7676
 Z83  HABA  H  HCH3   0   0.229  -1.1924   4.9221  -1.8570
 Z83  HABB  H  HCH3   0   0.227  -2.4881   4.7098  -0.6785
 Z83  HAC   H  HCH3   0   0.227   1.6023   5.1060   0.6839
 Z83  HACA  H  HCH3   0   0.225   1.2455   5.1874  -1.0406
 Z83  HACB  H  HCH3   0   0.225   0.6963   6.4723   0.0376
 Z83  HAG   H  HCR5   0   0.272  -5.5235  -5.3352  -0.3245
 Z83  HAH   H  HCR5   0   0.301  -7.1841  -3.3877   0.3389
 Z83  HAI   H  HCR6   0   0.252   4.4107  -0.2031  -2.1717
 Z83  HAJ   H  HCR6   0   0.252   3.0270  -2.3520   1.2537
 Z83  HAK   H  HCR6   0   0.266   2.5250   1.3646  -1.9551
 Z83  HAL   H  HCR6   0   0.281   1.1755  -0.7618   1.5102
 Z83  HAM   H  HCR5   0   0.271  -2.4051   2.3791   0.1010
 Z83  HAN   H  HCH2   0   0.245   5.3523  -2.3798  -1.6461
 Z83  HANA  H  HCH2   0   0.251   4.6797  -3.3629  -0.3703
 Z83  HNAQ  H  HNH1   0   0.428  -0.4340  -0.9765  -0.4896
 Z83  HNAR  H  HNH1   0   0.429  -1.8403  -2.6334  -0.4857
 Z83  NAR   N  NH1    0  -0.742  -2.6069  -2.0256  -0.2317
 Z83  CAN   C  CH2    0  -0.698   5.0059  -2.3457  -0.6096
 Z83  OAE   O  O      0  -0.481  -3.3161   0.0532   0.3079

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
 Z83  CAA  CBB   single    1.534  0.020  1.534
 Z83  CAA  HAA   single    0.970  0.020  1.090
 Z83  CAA  HAAA  single    0.970  0.020  1.090
 Z83  CAA  HAAB  single    0.970  0.020  1.090
 Z83  CBB  CAB   single    1.533  0.020  1.533
 Z83  CAB  HAB   single    0.970  0.020  1.090
 Z83  CAB  HABA  single    0.970  0.020  1.090
 Z83  CAB  HABB  single    0.970  0.020  1.090
 Z83  CAC  CBB   single    1.528  0.020  1.528
 Z83  CAC  HAC   single    0.970  0.020  1.090
 Z83  CAC  HACA  single    0.970  0.020  1.090
 Z83  CAC  HACB  single    0.970  0.020  1.090
 Z83  CAT  OAD   deloc     1.247  0.020  1.247
 Z83  OAE  CAU   double    1.216  0.020  1.216
 Z83  CAT  OAF   deloc     1.242  0.020  1.242
 Z83  CAH  CAG   aromatic  1.352  0.020  1.352
 Z83  CAG  NAO   aromatic  1.368  0.020  1.368
 Z83  CAG  HAG   single    0.930  0.020  1.080
 Z83  CAH  SAS   aromatic  1.725  0.020  1.725
 Z83  CAH  HAH   single    0.930  0.020  1.080
 Z83  CAK  CAI   aromatic  1.386  0.020  1.386
 Z83  CAI  CAV   aromatic  1.394  0.020  1.394
 Z83  CAI  HAI   single    0.930  0.020  1.080
 Z83  CAL  CAJ   aromatic  1.386  0.020  1.386
 Z83  CAJ  CAV   aromatic  1.393  0.020  1.393
 Z83  CAJ  HAJ   single    0.930  0.020  1.080
 Z83  CAW  CAK   aromatic  1.389  0.020  1.389
 Z83  CAK  HAK   single    0.930  0.020  1.080
 Z83  CAW  CAL   aromatic  1.391  0.020  1.391
 Z83  CAL  HAL   single    0.930  0.020  1.080
 Z83  CAM  CAX   aromatic  1.413  0.020  1.413
 Z83  CAM  CAY   aromatic  1.375  0.020  1.375
 Z83  CAM  HAM   single    0.930  0.020  1.080
 Z83  CAV  CAN   single    1.494  0.020  1.494
 Z83  CAN  CAT   single    1.552  0.020  1.552
 Z83  CAN  HAN   single    0.970  0.020  1.090
 Z83  CAN  HANA  single    0.970  0.020  1.090
 Z83  NAO  CAZ   aromatic  1.294  0.020  1.294
 Z83  CAX  NAP   aromatic  1.314  0.020  1.314
 Z83  NAP  NBA   aromatic  1.345  0.020  1.345
 Z83  CAU  NAQ   single    1.362  0.020  1.362
 Z83  NAQ  CAY   single    1.382  0.020  1.382
 Z83  NAQ  HNAQ  single    0.860  0.020  1.020
 Z83  CAZ  NAR   single    1.372  0.020  1.372
 Z83  CAU  NAR   single    1.369  0.020  1.369
 Z83  NAR  HNAR  single    0.860  0.020  1.020
 Z83  SAS  CAZ   aromatic  1.732  0.020  1.732
 Z83  NBA  CAW   single    1.413  0.020  1.413
 Z83  CBB  CAX   single    1.506  0.020  1.506
 Z83  CAY  NBA   aromatic  1.356  0.020  1.356

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
 Z83  HAAB  CAA  HAAA  107.84  3.000
 Z83  HAAB  CAA  HAA   107.87  3.000
 Z83  HAAA  CAA  HAA   107.75  3.000
 Z83  HAAB  CAA  CBB   111.12  3.000
 Z83  HAAA  CAA  CBB   111.68  3.000
 Z83  HAA   CAA  CBB   110.42  3.000
 Z83  HABB  CAB  HABA  107.87  3.000
 Z83  HABB  CAB  HAB   107.44  3.000
 Z83  HABA  CAB  HAB   107.95  3.000
 Z83  HABB  CAB  CBB   111.91  3.000
 Z83  HABA  CAB  CBB   111.34  3.000
 Z83  HAB   CAB  CBB   110.17  3.000
 Z83  HACB  CAC  HACA  107.95  3.000
 Z83  HACB  CAC  HAC   107.75  3.000
 Z83  HACA  CAC  HAC   107.85  3.000
 Z83  HACB  CAC  CBB   109.59  3.000
 Z83  HACA  CAC  CBB   111.64  3.000
 Z83  HAC   CAC  CBB   111.90  3.000
 Z83  HAG   CAG  NAO   119.24  3.000
 Z83  HAG   CAG  CAH   124.91  3.000
 Z83  NAO   CAG  CAH   115.84  3.000
 Z83  HAH   CAH  SAS   121.42  3.000
 Z83  HAH   CAH  CAG   128.63  3.000
 Z83  SAS   CAH  CAG   109.96  3.000
 Z83  HAI   CAI  CAV   119.40  3.000
 Z83  HAI   CAI  CAK   119.07  3.000
 Z83  CAV   CAI  CAK   121.53  3.000
 Z83  HAJ   CAJ  CAV   119.61  3.000
 Z83  HAJ   CAJ  CAL   119.02  3.000
 Z83  CAV   CAJ  CAL   121.37  3.000
 Z83  HAK   CAK  CAW   119.97  3.000
 Z83  HAK   CAK  CAI   120.52  3.000
 Z83  CAW   CAK  CAI   119.52  3.000
 Z83  HAL   CAL  CAW   120.25  3.000
 Z83  HAL   CAL  CAJ   120.09  3.000
 Z83  CAW   CAL  CAJ   119.65  3.000
 Z83  HAM   CAM  CAY   127.71  3.000
 Z83  HAM   CAM  CAX   127.92  3.000
 Z83  CAY   CAM  CAX   104.36  3.000
 Z83  CAZ   NAO  CAG   110.47  3.000
 Z83  NBA   NAP  CAX   105.84  3.000
 Z83  HNAQ  NAQ  CAY   117.05  3.000
 Z83  HNAQ  NAQ  CAU   118.85  3.000
 Z83  CAY   NAQ  CAU   124.02  3.000
 Z83  CAZ   SAS  CAH    88.39  3.000
 Z83  CAN   CAT  OAF   117.70  3.000
 Z83  CAN   CAT  OAD   115.02  3.000
 Z83  OAF   CAT  OAD   127.28  3.000
 Z83  NAR   CAU  NAQ   113.61  3.000
 Z83  NAR   CAU  OAE   121.98  3.000
 Z83  NAQ   CAU  OAE   124.41  3.000
 Z83  CAN   CAV  CAJ   120.99  3.000
 Z83  CAN   CAV  CAI   121.10  3.000
 Z83  CAJ   CAV  CAI   117.91  3.000
 Z83  NBA   CAW  CAL   120.27  3.000
 Z83  NBA   CAW  CAK   119.71  3.000
 Z83  CAL   CAW  CAK   120.01  3.000
 Z83  CBB   CAX  NAP   122.00  3.000
 Z83  CBB   CAX  CAM   126.71  3.000
 Z83  NAP   CAX  CAM   111.27  3.000
 Z83  NBA   CAY  NAQ   119.97  3.000
 Z83  NBA   CAY  CAM   106.93  3.000
 Z83  NAQ   CAY  CAM   133.05  3.000
 Z83  SAS   CAZ  NAR   123.51  3.000
 Z83  SAS   CAZ  NAO   115.34  3.000
 Z83  NAR   CAZ  NAO   121.15  3.000
 Z83  CAY   NBA  CAW   128.16  3.000
 Z83  CAY   NBA  NAP   111.59  3.000
 Z83  CAW   NBA  NAP   120.22  3.000
 Z83  CAX   CBB  CAC   111.04  3.000
 Z83  CAX   CBB  CAB   109.32  3.000
 Z83  CAC   CBB  CAB   109.13  3.000
 Z83  CAX   CBB  CAA   108.78  3.000
 Z83  CAC   CBB  CAA   109.26  3.000
 Z83  CAB   CBB  CAA   109.29  3.000
 Z83  HNAR  NAR  CAZ   115.00  3.000
 Z83  HNAR  NAR  CAU   121.14  3.000
 Z83  CAZ   NAR  CAU   123.86  3.000
 Z83  HANA  CAN  HAN   105.82  3.000
 Z83  HANA  CAN  CAV   109.97  3.000
 Z83  HAN   CAN  CAV   110.25  3.000
 Z83  HANA  CAN  CAT   107.62  3.000
 Z83  HAN   CAN  CAT   108.56  3.000
 Z83  CAV   CAN  CAT   114.24  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
 Z83  CONST_01  CAZ   SAS  CAH  CAG     0.00   0.0  0
 Z83  CONST_02  SAS   CAZ  NAO  CAG     0.00   0.0  0
 Z83  CONST_03  CAZ   NAO  CAG  CAH     0.00   0.0  0
 Z83  CONST_04  NAO   CAZ  SAS  CAH     0.00   0.0  0
 Z83  CONST_05  CAL   CAW  CAK  CAI     0.00   0.0  0
 Z83  CONST_06  NBA   CAW  CAK  CAI   180.00   0.0  0
 Z83  CONST_07  CAL   CAJ  CAV  CAI     0.00   0.0  0
 Z83  CONST_08  CAK   CAW  CAL  CAJ     0.00   0.0  0
 Z83  CONST_09  NBA   CAW  CAL  CAJ   180.00   0.0  0
 Z83  CONST_10  CAK   CAI  CAV  CAJ     0.00   0.0  0
 Z83  CONST_15  NBA   NAP  CAX  CAM     0.00   0.0  0
 Z83  CONST_16  NAP   NBA  CAY  CAM     0.00   0.0  0
 Z83  CONST_17  CAW   NBA  CAY  CAM   180.00   0.0  0
 Z83  CONST_18  SAS   CAH  CAG  NAO     0.00   0.0  0
 Z83  CONST_19  CAY   CAM  CAX  NAP     0.00   0.0  0
 Z83  CONST_20  CAW   CAK  CAI  CAV     0.00   0.0  0
 Z83  CONST_21  CAW   CAL  CAJ  CAV     0.00   0.0  0
 Z83  CONST_22  CAX   NAP  NBA  CAW   180.00   0.0  0
 Z83  CONST_23  NBA   CAY  CAM  CAX     0.00   0.0  0
 Z83  CONST_24  CAY   NBA  NAP  CAX     0.00   0.0  0
 Z83  CONST_25  NAR   CAZ  NAO  CAG   180.00   0.0  0
 Z83  CONST_26  NAR   CAZ  SAS  CAH   180.00   0.0  0
 Z83  CONST_27  CAN   CAV  CAI  CAK   180.00   0.0  0
 Z83  CONST_28  CAN   CAV  CAJ  CAL   180.00   0.0  0
 Z83  CONST_29  NAQ   CAY  NBA  NAP   180.00   0.0  0
 Z83  CONST_30  CAX   CAM  CAY  NAQ   180.00   0.0  0
 Z83  CONST_31  CAW   NBA  CAY  NAQ     0.00   0.0  0
 Z83  CONST_32  CBB   CAX  CAM  CAY   180.00   0.0  0
 Z83  CONST_33  CBB   CAX  NAP  NBA   180.00   0.0  0
 Z83  CONST_34  HAJ   CAJ  CAV  CAI   180.00   0.0  0
 Z83  CONST_35  HAI   CAI  CAV  CAJ   180.00   0.0  0
 Z83  CONST_36  HAL   CAL  CAW  CAK   180.00   0.0  0
 Z83  CONST_37  HAK   CAK  CAW  CAL   180.00   0.0  0
 Z83  CONST_38  HAH   CAH  CAG  NAO   180.00   0.0  0
 Z83  CONST_39  HAM   CAM  CAX  NAP   180.00   0.0  0
 Z83  CONST_40  HAG   CAG  CAH  SAS   180.00   0.0  0
 Z83  CONST_41  CAU   NAQ  CAY  CAM     0.00   0.0  0
 Z83  CONST_42  CAU   NAR  CAZ  NAO   180.00   0.0  0
 Z83  CONST_43  CAU   NAR  CAZ  SAS     0.00   0.0  0
 Z83  CONST_44  NBA   CAY  NAQ  CAU   180.00   0.0  0
 Z83  CONST_45  HNAQ  NAQ  CAY  CAM   180.00   0.0  0
 Z83  CONST_46  HNAR  NAR  CAZ  NAO     0.00   0.0  0
 Z83  CONST_47  CAY   NAQ  CAU  OAE     0.00   0.0  0
 Z83  CONST_48  CAZ   NAR  CAU  OAE     0.00   0.0  0
 Z83  CONST_49  CAZ   NAR  CAU  NAQ   180.00   0.0  0
 Z83  CONST_50  CAY   NAQ  CAU  NAR   180.00   0.0  0
 Z83  Var_01    CAM   CAX  CBB  CAA    68.17  30.0  2
 Z83  Var_02    CAT   CAN  CAV  CAI    96.48  30.0  2
 Z83  Var_03    CAV   CAN  CAT  OAD  -172.92  30.0  2
 Z83  Var_04    HAA   CAA  CBB  CAX  -178.36  30.0  3
 Z83  Var_05    HAB   CAB  CBB  CAX  -179.18  30.0  3
 Z83  Var_06    HAC   CAC  CBB  CAX   -61.35  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
 Z83  plan-1  CAG   0.020
 Z83  plan-1  CAH   0.020
 Z83  plan-1  NAO   0.020
 Z83  plan-1  SAS   0.020
 Z83  plan-1  CAZ   0.020
 Z83  plan-1  HAG   0.020
 Z83  plan-1  HAH   0.020
 Z83  plan-1  NAR   0.020
 Z83  plan-2  OAD   0.020
 Z83  plan-2  OAF   0.020
 Z83  plan-2  CAT   0.020
 Z83  plan-2  CAN   0.020
 Z83  plan-3  CAM   0.020
 Z83  plan-3  NAP   0.020
 Z83  plan-3  NAQ   0.020
 Z83  plan-3  CAW   0.020
 Z83  plan-3  CAX   0.020
 Z83  plan-3  CAY   0.020
 Z83  plan-3  NBA   0.020
 Z83  plan-3  CBB   0.020
 Z83  plan-3  HAM   0.020
 Z83  plan-4  CAI   0.020
 Z83  plan-4  CAJ   0.020
 Z83  plan-4  CAK   0.020
 Z83  plan-4  CAL   0.020
 Z83  plan-4  CAV   0.020
 Z83  plan-4  CAW   0.020
 Z83  plan-4  NBA   0.020
 Z83  plan-4  HAI   0.020
 Z83  plan-4  HAJ   0.020
 Z83  plan-4  HAK   0.020
 Z83  plan-4  HAL   0.020
 Z83  plan-4  CAN   0.020
 Z83  plan-5  NAQ   0.020
 Z83  plan-5  CAU   0.020
 Z83  plan-5  CAY   0.020
 Z83  plan-5  CAZ   0.020
 Z83  plan-5  HNAQ  0.020
 Z83  plan-5  HNAR  0.020
 Z83  plan-5  NAR   0.020
 Z83  plan-5  OAE   0.020

