# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 22:08:56 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: 1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-(1,3-thiazol-2-yl)urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3sccn3)C(C)(C)C
#
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
 Z87  Z87  1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-(1,3-thiazol-2-yl)urea  ligand  46  25  .  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_Z87
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
 Z87  CAA   C  CH3   0  -0.633  -1.3636   4.5226  -1.4309
 Z87  CAB   C  CH3   0  -0.639  -1.2291   4.7882   1.0526
 Z87  CAC   C  CH3   0  -0.638  -3.4017   4.1863  -0.0243
 Z87  OAE   O  O     0  -0.479   2.3034   0.5745  -0.5377
 Z87  CAL   C  CR16  0  -0.295  -4.2375  -2.1729   0.7508
 Z87  CAM   C  CR16  0  -0.294  -2.6521  -3.0349  -0.8133
 Z87  CAN   C  CR16  0  -0.259  -3.5510  -0.9713   0.7992
 Z87  CAO   C  CR16  0  -0.280  -1.9641  -1.8305  -0.7921
 Z87  CAP   C  CR15  0  -0.516   6.1312  -1.5636  -0.5776
 Z87  CAQ   C  CR15  0  -0.535  -0.2153   2.0192   0.2025
 Z87  NAV   N  N     0  -0.427   4.4512  -2.7238   0.4916
 Z87  NAW   N  N     0  -0.312  -2.4099   1.5853  -0.0337
 Z87  NAX   N  NH1   0  -0.792   0.4795  -0.3923   0.4315
 Z87  SBA   S  S2    0   0.223   4.7869  -0.4941  -0.7360
 Z87  CBC   C  C     0   0.762   1.7894  -0.3531   0.0570
 Z87  CBE   C  CR6   0   0.097  -3.8006  -3.2274  -0.0502
 Z87  CBF   C  CR15  0  -0.021   5.7593  -2.6765   0.0950
 Z87  CBG   C  CR6   0   0.283  -2.4099  -0.7991   0.0247
 Z87  CBH   C  CR5   0   0.351  -1.5148   2.5464   0.0361
 Z87  CBI   C  CR5   0   0.637  -0.3966   0.6588   0.2256
 Z87  CBJ   C  CR5   0   0.300   3.8278  -1.6508   0.1247
 Z87  NBK   N  NR5   0  -0.446  -1.7246   0.4344   0.0612
 Z87  CBL   C  CT    0  -0.187  -1.8864   4.0008  -0.0860
 Z87  HAA   H  HCH3  0   0.229  -0.2825   4.3979  -1.5149
 Z87  HAAA  H  HCH3  0   0.229  -1.8284   3.9942  -2.2650
 Z87  HAAB  H  HCH3  0   0.228  -1.5853   5.5861  -1.5404
 Z87  HAB   H  HCH3  0   0.230  -1.4692   5.8496   0.9670
 Z87  HABA  H  HCH3  0   0.230  -1.5771   4.4416   2.0270
 Z87  HABB  H  HCH3  0   0.228  -0.1418   4.6969   1.0332
 Z87  HAC   H  HCH3  0   0.227  -3.9075   3.6442  -0.8236
 Z87  HACA  H  HCH3  0   0.225  -3.8118   3.8417   0.9264
 Z87  HACB  H  HCH3  0   0.226  -3.6499   5.2441  -0.1294
 Z87  HAL   H  HCR6  0   0.256  -5.1258  -2.2939   1.3588
 Z87  HAM   H  HCR6  0   0.257  -2.2907  -3.8321  -1.4512
 Z87  HAN   H  HCR6  0   0.269  -3.8990  -0.1691   1.4360
 Z87  HAO   H  HCR6  0   0.279  -1.0962  -1.6996  -1.4253
 Z87  HAQ   H  HCR5  0   0.270   0.7096   2.5581   0.3102
 Z87  HNAX  H  HNH1  0   0.427   0.1308  -1.1997   0.9292
 Z87  HBF   H  HCR5  0   0.271   6.4129  -3.5040   0.3313
 Z87  CAU   C  CH3   0  -0.719  -4.5664  -4.5159  -0.1118
 Z87  NAY   N  NH1   0  -0.738   2.4975  -1.4695   0.4092
 Z87  HAP   H  HCR5  0   0.301   7.0988  -1.3137  -0.9818
 Z87  HAU   H  HCH3  0   0.252  -5.3647  -4.4571  -0.8545
 Z87  HAUA  H  HCH3  0   0.246  -3.9250  -5.3511  -0.3904
 Z87  HAUB  H  HCH3  0   0.246  -5.0324  -4.7500   0.8450
 Z87  HNAY  H  HNH1  0   0.429   2.0618  -2.2248   0.9202

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
 Z87  CAA  CBL   single    1.534  0.020  1.534
 Z87  CAA  HAA   single    0.970  0.020  1.090
 Z87  CAA  HAAA  single    0.970  0.020  1.090
 Z87  CAA  HAAB  single    0.970  0.020  1.090
 Z87  CAB  CBL   single    1.532  0.020  1.532
 Z87  CAB  HAB   single    0.970  0.020  1.090
 Z87  CAB  HABA  single    0.970  0.020  1.090
 Z87  CAB  HABB  single    0.970  0.020  1.090
 Z87  CBL  CAC   single    1.528  0.020  1.528
 Z87  CAC  HAC   single    0.970  0.020  1.090
 Z87  CAC  HACA  single    0.970  0.020  1.090
 Z87  CAC  HACB  single    0.970  0.020  1.090
 Z87  OAE  CBC   double    1.216  0.020  1.216
 Z87  CAN  CAL   aromatic  1.385  0.020  1.385
 Z87  CAL  CBE   aromatic  1.394  0.020  1.394
 Z87  CAL  HAL   single    0.930  0.020  1.080
 Z87  CAO  CAM   aromatic  1.387  0.020  1.387
 Z87  CAM  CBE   aromatic  1.392  0.020  1.392
 Z87  CAM  HAM   single    0.930  0.020  1.080
 Z87  CBG  CAN   aromatic  1.390  0.020  1.390
 Z87  CAN  HAN   single    0.930  0.020  1.080
 Z87  CBG  CAO   aromatic  1.389  0.020  1.389
 Z87  CAO  HAO   single    0.930  0.020  1.080
 Z87  CAP  SBA   aromatic  1.725  0.020  1.725
 Z87  CAP  CBF   aromatic  1.352  0.020  1.352
 Z87  CAP  HAP   single    0.930  0.020  1.080
 Z87  CAQ  CBH   aromatic  1.412  0.020  1.412
 Z87  CAQ  CBI   aromatic  1.373  0.020  1.373
 Z87  CAQ  HAQ   single    0.930  0.020  1.080
 Z87  CBE  CAU   single    1.500  0.020  1.500
 Z87  CAU  HAU   single    0.970  0.020  1.090
 Z87  CAU  HAUA  single    0.970  0.020  1.090
 Z87  CAU  HAUB  single    0.970  0.020  1.090
 Z87  CBF  NAV   aromatic  1.368  0.020  1.368
 Z87  NAV  CBJ   aromatic  1.294  0.020  1.294
 Z87  CBH  NAW   aromatic  1.315  0.020  1.315
 Z87  NAW  NBK   aromatic  1.343  0.020  1.343
 Z87  CBC  NAX   single    1.363  0.020  1.363
 Z87  NAX  CBI   single    1.384  0.020  1.384
 Z87  NAX  HNAX  single    0.860  0.020  1.020
 Z87  CBJ  NAY   single    1.372  0.020  1.372
 Z87  CBC  NAY   single    1.368  0.020  1.368
 Z87  NAY  HNAY  single    0.860  0.020  1.020
 Z87  SBA  CBJ   aromatic  1.732  0.020  1.732
 Z87  CBF  HBF   single    0.930  0.020  1.080
 Z87  NBK  CBG   single    1.411  0.020  1.411
 Z87  CBL  CBH   single    1.506  0.020  1.506
 Z87  CBI  NBK   aromatic  1.357  0.020  1.357

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
 Z87  HAAB  CAA  HAAA  107.96  3.000
 Z87  HAAB  CAA  HAA   107.74  3.000
 Z87  HAAA  CAA  HAA   107.92  3.000
 Z87  HAAB  CAA  CBL   110.49  3.000
 Z87  HAAA  CAA  CBL   111.11  3.000
 Z87  HAA   CAA  CBL   111.48  3.000
 Z87  HABB  CAB  HABA  107.88  3.000
 Z87  HABB  CAB  HAB   107.40  3.000
 Z87  HABA  CAB  HAB   107.98  3.000
 Z87  HABB  CAB  CBL   111.79  3.000
 Z87  HABA  CAB  CBL   111.31  3.000
 Z87  HAB   CAB  CBL   110.31  3.000
 Z87  HACB  CAC  HACA  107.72  3.000
 Z87  HACB  CAC  HAC   107.81  3.000
 Z87  HACA  CAC  HAC   107.90  3.000
 Z87  HACB  CAC  CBL   109.84  3.000
 Z87  HACA  CAC  CBL   111.69  3.000
 Z87  HAC   CAC  CBL   111.72  3.000
 Z87  HAL   CAL  CBE   119.66  3.000
 Z87  HAL   CAL  CAN   118.94  3.000
 Z87  CBE   CAL  CAN   121.40  3.000
 Z87  HAM   CAM  CBE   119.76  3.000
 Z87  HAM   CAM  CAO   118.85  3.000
 Z87  CBE   CAM  CAO   121.38  3.000
 Z87  HAN   CAN  CBG   120.02  3.000
 Z87  HAN   CAN  CAL   120.30  3.000
 Z87  CBG   CAN  CAL   119.68  3.000
 Z87  HAO   CAO  CBG   120.77  3.000
 Z87  HAO   CAO  CAM   119.59  3.000
 Z87  CBG   CAO  CAM   119.63  3.000
 Z87  HAP   CAP  CBF   128.61  3.000
 Z87  HAP   CAP  SBA   121.42  3.000
 Z87  CBF   CAP  SBA   109.97  3.000
 Z87  HAQ   CAQ  CBI   127.47  3.000
 Z87  HAQ   CAQ  CBH   128.02  3.000
 Z87  CBI   CAQ  CBH   104.50  3.000
 Z87  CBJ   NAV  CBF   110.48  3.000
 Z87  NBK   NAW  CBH   105.98  3.000
 Z87  HNAX  NAX  CBI   117.50  3.000
 Z87  HNAX  NAX  CBC   119.34  3.000
 Z87  CBI   NAX  CBC   123.08  3.000
 Z87  CBJ   SBA  CAP    88.38  3.000
 Z87  NAY   CBC  NAX   113.78  3.000
 Z87  NAY   CBC  OAE   121.98  3.000
 Z87  NAX   CBC  OAE   124.24  3.000
 Z87  CAU   CBE  CAM   121.15  3.000
 Z87  CAU   CBE  CAL   120.87  3.000
 Z87  CAM   CBE  CAL   117.96  3.000
 Z87  HBF   CBF  NAV   119.25  3.000
 Z87  HBF   CBF  CAP   124.93  3.000
 Z87  NAV   CBF  CAP   115.83  3.000
 Z87  NBK   CBG  CAO   120.54  3.000
 Z87  NBK   CBG  CAN   119.51  3.000
 Z87  CAO   CBG  CAN   119.94  3.000
 Z87  CBL   CBH  NAW   122.24  3.000
 Z87  CBL   CBH  CAQ   126.66  3.000
 Z87  NAW   CBH  CAQ   111.08  3.000
 Z87  NBK   CBI  NAX   120.80  3.000
 Z87  NBK   CBI  CAQ   106.93  3.000
 Z87  NAX   CBI  CAQ   132.20  3.000
 Z87  SBA   CBJ  NAY   123.48  3.000
 Z87  SBA   CBJ  NAV   115.34  3.000
 Z87  NAY   CBJ  NAV   121.18  3.000
 Z87  CBI   NBK  CBG   128.53  3.000
 Z87  CBI   NBK  NAW   111.48  3.000
 Z87  CBG   NBK  NAW   119.96  3.000
 Z87  CBH   CBL  CAC   111.02  3.000
 Z87  CBH   CBL  CAB   109.27  3.000
 Z87  CAC   CBL  CAB   109.45  3.000
 Z87  CBH   CBL  CAA   108.38  3.000
 Z87  CAC   CBL  CAA   109.39  3.000
 Z87  CAB   CBL  CAA   109.29  3.000
 Z87  HAUB  CAU  HAUA  108.16  3.000
 Z87  HAUB  CAU  HAU   107.22  3.000
 Z87  HAUA  CAU  HAU   107.33  3.000
 Z87  HAUB  CAU  CBE   111.51  3.000
 Z87  HAUA  CAU  CBE   111.62  3.000
 Z87  HAU   CAU  CBE   110.79  3.000
 Z87  HNAY  NAY  CBJ   115.08  3.000
 Z87  HNAY  NAY  CBC   121.13  3.000
 Z87  CBJ   NAY  CBC   123.79  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
 Z87  CONST_01  CAO   CBG  CAN  CAL    0.00   0.0  0
 Z87  CONST_02  NBK   CBG  CAN  CAL  180.00   0.0  0
 Z87  CONST_03  CAO   CAM  CBE  CAL    0.00   0.0  0
 Z87  CONST_04  CAN   CBG  CAO  CAM    0.00   0.0  0
 Z87  CONST_05  NBK   CBG  CAO  CAM  180.00   0.0  0
 Z87  CONST_06  CAN   CAL  CBE  CAM    0.00   0.0  0
 Z87  CONST_11  NAV   CBJ  SBA  CAP    0.00   0.0  0
 Z87  CONST_12  CBJ   NAV  CBF  CAP    0.00   0.0  0
 Z87  CONST_13  NBK   NAW  CBH  CAQ    0.00   0.0  0
 Z87  CONST_14  NAW   NBK  CBI  CAQ    0.00   0.0  0
 Z87  CONST_15  CBG   NBK  CBI  CAQ  180.00   0.0  0
 Z87  CONST_16  SBA   CAP  CBF  NAV    0.00   0.0  0
 Z87  CONST_17  CBI   CAQ  CBH  NAW    0.00   0.0  0
 Z87  CONST_18  CBF   NAV  CBJ  SBA    0.00   0.0  0
 Z87  CONST_19  CBG   CAN  CAL  CBE    0.00   0.0  0
 Z87  CONST_20  CBG   CAO  CAM  CBE    0.00   0.0  0
 Z87  CONST_21  CBJ   SBA  CAP  CBF    0.00   0.0  0
 Z87  CONST_22  CBH   NAW  NBK  CBG  180.00   0.0  0
 Z87  CONST_23  NBK   CBI  CAQ  CBH    0.00   0.0  0
 Z87  CONST_24  CBI   NBK  NAW  CBH    0.00   0.0  0
 Z87  CONST_25  CAU   CBE  CAL  CAN  180.00   0.0  0
 Z87  CONST_26  CAU   CBE  CAM  CAO  180.00   0.0  0
 Z87  CONST_27  NAY   CBJ  SBA  CAP  180.00   0.0  0
 Z87  CONST_28  NAX   CBI  NBK  NAW  180.00   0.0  0
 Z87  CONST_29  CBH   CAQ  CBI  NAX  180.00   0.0  0
 Z87  CONST_30  CBG   NBK  CBI  NAX    0.00   0.0  0
 Z87  CONST_31  CBF   NAV  CBJ  NAY  180.00   0.0  0
 Z87  CONST_32  CBL   CBH  CAQ  CBI  180.00   0.0  0
 Z87  CONST_33  CBL   CBH  NAW  NBK  180.00   0.0  0
 Z87  CONST_34  HAM   CAM  CBE  CAL  180.00   0.0  0
 Z87  CONST_35  HAL   CAL  CBE  CAM  180.00   0.0  0
 Z87  CONST_36  HAO   CAO  CBG  CAN  180.00   0.0  0
 Z87  CONST_37  HAN   CAN  CBG  CAO  180.00   0.0  0
 Z87  CONST_38  HAP   CAP  CBF  NAV  180.00   0.0  0
 Z87  CONST_39  HAQ   CAQ  CBH  NAW  180.00   0.0  0
 Z87  CONST_40  HBF   CBF  CAP  SBA  180.00   0.0  0
 Z87  CONST_42  CBC   NAY  CBJ  NAV  180.00   0.0  0
 Z87  CONST_43  CBC   NAY  CBJ  SBA    0.00   0.0  0
 Z87  CONST_46  HNAY  NAY  CBJ  NAV    0.00   0.0  0
 Z87  CONST_47  CBI   NAX  CBC  OAE    0.00   0.0  0
 Z87  CONST_48  CBJ   NAY  CBC  OAE    0.00   0.0  0
 Z87  CONST_49  CBJ   NAY  CBC  NAX  180.00   0.0  0
 Z87  CONST_50  CBI   NAX  CBC  NAY  180.00   0.0  0
 Z87  Var_01    CAQ   CBH  CBL  CAA   69.09  30.0  2
 Z87  Var_02    HAU   CAU  CBE  CAL   85.62  30.0  2
 Z87  Var_03    HAA   CAA  CBL  CBH  -58.30  30.0  3
 Z87  Var_04    HAB   CAB  CBL  CBH  178.71  30.0  3
 Z87  Var_05    HAC   CAC  CBL  CBH  -59.58  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
 Z87  plan-1  CAP   0.020
 Z87  plan-1  NAV   0.020
 Z87  plan-1  SBA   0.020
 Z87  plan-1  CBF   0.020
 Z87  plan-1  CBJ   0.020
 Z87  plan-1  HBF   0.020
 Z87  plan-1  NAY   0.020
 Z87  plan-1  HAP   0.020
 Z87  plan-2  CAQ   0.020
 Z87  plan-2  NAW   0.020
 Z87  plan-2  NAX   0.020
 Z87  plan-2  CBG   0.020
 Z87  plan-2  CBH   0.020
 Z87  plan-2  CBI   0.020
 Z87  plan-2  NBK   0.020
 Z87  plan-2  CBL   0.020
 Z87  plan-2  HAQ   0.020
 Z87  plan-3  CAL   0.020
 Z87  plan-3  CAM   0.020
 Z87  plan-3  CAN   0.020
 Z87  plan-3  CAO   0.020
 Z87  plan-3  CBE   0.020
 Z87  plan-3  CBG   0.020
 Z87  plan-3  NBK   0.020
 Z87  plan-3  HAL   0.020
 Z87  plan-3  HAM   0.020
 Z87  plan-3  HAN   0.020
 Z87  plan-3  HAO   0.020
 Z87  plan-3  CAU   0.020
 Z87  plan-4  OAE   0.020
 Z87  plan-4  NAX   0.020
 Z87  plan-4  CBC   0.020
 Z87  plan-4  CBI   0.020
 Z87  plan-4  CBJ   0.020
 Z87  plan-4  HNAX  0.020
 Z87  plan-4  NAY   0.020
 Z87  plan-4  HNAY  0.020

