# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 06:33:20 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-phenylurea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(n1)c3cccc(N)c3
#
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
 1AW  1AW  1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-phenylurea  ligand  49  26  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1AW
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
 1AW  CBB   C  CR16  0  -0.317   4.9764   0.0916   0.4018
 1AW  CBA   C  CR16  0  -0.245   6.3433   0.3134   0.5150
 1AW  CAN   C  CR16  0  -0.275   6.9162   1.5176   0.1357
 1AW  CAI   C  CR16  0  -0.244   6.0954   2.5187  -0.3679
 1AW  CAL   C  CR16  0  -0.352   4.7321   2.3137  -0.4879
 1AW  CAX   C  CR6   0   0.374   4.1537   1.0988  -0.1066
 1AW  NAS   N  NH1   0  -0.795   2.7704   0.9939  -0.2712
 1AW  CAU   C  C     0   0.746   1.9614  -0.0697   0.0019
 1AW  OAE   O  O     0  -0.487   2.3388  -1.1304   0.4603
 1AW  NAT   N  NH1   0  -0.797   0.6437   0.1799  -0.2984
 1AW  CAZ   C  CR5   0   0.645  -0.3668  -0.7447  -0.1257
 1AW  CAQ   C  CR15  0  -0.543  -0.3809  -2.1181  -0.1522
 1AW  CAY   C  CR5   0   0.353  -1.7420  -2.4633   0.0006
 1AW  CBD   C  CT    0  -0.188  -2.3107  -3.8560   0.0763
 1AW  CAB   C  CH3   0  -0.637  -1.7979  -4.6775  -1.1117
 1AW  CAC   C  CH3   0  -0.632  -1.8359  -4.5017   1.3847
 1AW  CAA   C  CH3   0  -0.637  -3.8384  -3.8309   0.0507
 1AW  NAR   N  N     0  -0.315  -2.4947  -1.3911   0.1059
 1AW  NBC   N  NR5   0  -0.453  -1.6532  -0.3432   0.0494
 1AW  CAW   C  CR6   0   0.312  -2.1594   0.9731   0.1288
 1AW  CAP   C  CR16  0  -0.362  -3.2767   1.3009  -0.6247
 1AW  CAK   C  CR16  0  -0.343  -1.5502   1.9043   0.9633
 1AW  CAH   C  CR16  0  -0.244  -2.0818   3.1868   1.0121
 1AW  CAJ   C  CR16  0  -0.326  -3.1953   3.5338   0.2695
 1AW  CAV   C  CR6   0   0.323  -3.8175   2.5889  -0.5586
 1AW  NAD   N  NH2   0  -0.861  -4.8954   2.9360  -1.3372
 1AW  HBB   H  HCR6  0   0.281   4.5695  -0.8565   0.7101
 1AW  HBA   H  HCR6  0   0.257   6.9648  -0.4803   0.9098
 1AW  HAN   H  HCR6  0   0.254   7.9822   1.6751   0.2303
 1AW  HAI   H  HCR6  0   0.260   6.5148   3.4687  -0.6727
 1AW  HAL   H  HCR6  0   0.269   4.1067   3.1057  -0.8843
 1AW  HNAS  H  HNH1  0   0.414   2.3367   1.8209  -0.6527
 1AW  HNAT  H  HNH1  0   0.419   0.3800   1.0797  -0.6729
 1AW  HAQ   H  HCR5  0   0.267   0.4577  -2.7788  -0.2782
 1AW  HAB   H  HCH3  0   0.227  -0.7080  -4.7239  -1.1344
 1AW  HABA  H  HCH3  0   0.228  -2.1673  -5.7029  -1.0503
 1AW  HABB  H  HCH3  0   0.229  -2.1355  -4.2553  -2.0598
 1AW  HAC   H  HCH3  0   0.228  -2.2186  -3.9589   2.2509
 1AW  HACA  H  HCH3  0   0.227  -2.1875  -5.5331   1.4532
 1AW  HACB  H  HCH3  0   0.229  -0.7469  -4.5168   1.4536
 1AW  HAA   H  HCH3  0   0.225  -4.2179  -3.3978  -0.8759
 1AW  HAAA  H  HCH3  0   0.225  -4.2248  -4.8488   0.1270
 1AW  HAAB  H  HCH3  0   0.227  -4.2463  -3.2550   0.8818
 1AW  HAP   H  HCR6  0   0.269  -3.7304   0.5550  -1.2653
 1AW  HAK   H  HCR6  0   0.276  -0.7046   1.6367   1.5817
 1AW  HAH   H  HCR6  0   0.262  -1.6250   3.9245   1.6587
 1AW  HAJ   H  HCR6  0   0.261  -3.5936   4.5393   0.3304
 1AW  HNAD  H  HNH2  0   0.383  -5.4946   2.1816  -1.6310
 1AW  HNAA  H  HNH2  0   0.382  -5.4202   3.7393  -1.0315

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
 1AW  CAX  CBB   aromatic  1.396  0.020  1.396
 1AW  CBA  CBB   aromatic  1.389  0.020  1.389
 1AW  CBB  HBB   single    0.930  0.020  1.080
 1AW  CAN  CBA   aromatic  1.386  0.020  1.386
 1AW  CBA  HBA   single    0.930  0.020  1.080
 1AW  CAI  CAN   aromatic  1.389  0.020  1.389
 1AW  CAN  HAN   single    0.930  0.020  1.080
 1AW  CAI  CAL   aromatic  1.384  0.020  1.384
 1AW  CAI  HAI   single    0.930  0.020  1.080
 1AW  CAL  CAX   aromatic  1.399  0.020  1.399
 1AW  CAL  HAL   single    0.930  0.020  1.080
 1AW  CAX  NAS   single    1.397  0.020  1.397
 1AW  CAU  NAS   single    1.364  0.020  1.364
 1AW  NAS  HNAS  single    0.860  0.020  1.020
 1AW  OAE  CAU   double    1.216  0.020  1.216
 1AW  CAU  NAT   single    1.374  0.020  1.374
 1AW  CAZ  NAT   single    1.381  0.020  1.381
 1AW  NAT  HNAT  single    0.860  0.020  1.020
 1AW  CAQ  CAZ   aromatic  1.374  0.020  1.374
 1AW  CAZ  NBC   aromatic  1.359  0.020  1.359
 1AW  CAQ  CAY   aromatic  1.412  0.020  1.412
 1AW  CAQ  HAQ   single    0.930  0.020  1.080
 1AW  CBD  CAY   single    1.506  0.020  1.506
 1AW  CAY  NAR   aromatic  1.314  0.020  1.314
 1AW  CAB  CBD   single    1.533  0.020  1.533
 1AW  CAA  CBD   single    1.528  0.020  1.528
 1AW  CBD  CAC   single    1.534  0.020  1.534
 1AW  CAB  HAB   single    0.970  0.020  1.090
 1AW  CAB  HABA  single    0.970  0.020  1.090
 1AW  CAB  HABB  single    0.970  0.020  1.090
 1AW  CAC  HAC   single    0.970  0.020  1.090
 1AW  CAC  HACA  single    0.970  0.020  1.090
 1AW  CAC  HACB  single    0.970  0.020  1.090
 1AW  CAA  HAA   single    0.970  0.020  1.090
 1AW  CAA  HAAA  single    0.970  0.020  1.090
 1AW  CAA  HAAB  single    0.970  0.020  1.090
 1AW  NAR  NBC   aromatic  1.345  0.020  1.345
 1AW  NBC  CAW   single    1.413  0.020  1.413
 1AW  CAW  CAK   aromatic  1.391  0.020  1.391
 1AW  CAW  CAP   aromatic  1.387  0.020  1.387
 1AW  CAP  CAV   aromatic  1.398  0.020  1.398
 1AW  CAP  HAP   single    0.930  0.020  1.080
 1AW  CAK  CAH   aromatic  1.389  0.020  1.389
 1AW  CAK  HAK   single    0.930  0.020  1.080
 1AW  CAH  CAJ   aromatic  1.383  0.020  1.383
 1AW  CAH  HAH   single    0.930  0.020  1.080
 1AW  CAV  CAJ   aromatic  1.402  0.020  1.402
 1AW  CAJ  HAJ   single    0.930  0.020  1.080
 1AW  CAV  NAD   single    1.374  0.020  1.374
 1AW  NAD  HNAD  single    0.890  0.020  1.040
 1AW  NAD  HNAA  single    0.890  0.020  1.040

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
 1AW  HBB   CBB  CAX   121.11  3.000
 1AW  HBB   CBB  CBA   119.27  3.000
 1AW  CAX   CBB  CBA   119.62  3.000
 1AW  HBA   CBA  CAN   119.95  3.000
 1AW  HBA   CBA  CBB   118.52  3.000
 1AW  CAN   CBA  CBB   121.53  3.000
 1AW  HAN   CAN  CAI   120.60  3.000
 1AW  HAN   CAN  CBA   120.65  3.000
 1AW  CAI   CAN  CBA   118.75  3.000
 1AW  HAI   CAI  CAL   119.17  3.000
 1AW  HAI   CAI  CAN   120.38  3.000
 1AW  CAL   CAI  CAN   120.45  3.000
 1AW  HAL   CAL  CAX   119.71  3.000
 1AW  HAL   CAL  CAI   119.46  3.000
 1AW  CAX   CAL  CAI   120.83  3.000
 1AW  NAS   CAX  CAL   116.27  3.000
 1AW  NAS   CAX  CBB   124.90  3.000
 1AW  CAL   CAX  CBB   118.83  3.000
 1AW  HNAS  NAS  CAU   117.39  3.000
 1AW  HNAS  NAS  CAX   114.12  3.000
 1AW  CAU   NAS  CAX   128.48  3.000
 1AW  NAT   CAU  OAE   122.59  3.000
 1AW  NAT   CAU  NAS   112.54  3.000
 1AW  OAE   CAU  NAS   124.88  3.000
 1AW  HNAT  NAT  CAZ   116.87  3.000
 1AW  HNAT  NAT  CAU   119.56  3.000
 1AW  CAZ   NAT  CAU   123.56  3.000
 1AW  NBC   CAZ  CAQ   106.75  3.000
 1AW  NBC   CAZ  NAT   120.74  3.000
 1AW  CAQ   CAZ  NAT   132.43  3.000
 1AW  HAQ   CAQ  CAY   127.89  3.000
 1AW  HAQ   CAQ  CAZ   127.50  3.000
 1AW  CAY   CAQ  CAZ   104.60  3.000
 1AW  NAR   CAY  CBD   122.28  3.000
 1AW  NAR   CAY  CAQ   111.17  3.000
 1AW  CBD   CAY  CAQ   126.53  3.000
 1AW  CAA   CBD  CAC   109.31  3.000
 1AW  CAC   CBD  CAB   109.38  3.000
 1AW  CAA   CBD  CAB   109.29  3.000
 1AW  CAC   CBD  CAY   108.37  3.000
 1AW  CAA   CBD  CAY   111.19  3.000
 1AW  CAB   CBD  CAY   109.28  3.000
 1AW  HABB  CAB  HABA  107.91  3.000
 1AW  HABB  CAB  HAB   107.90  3.000
 1AW  HABA  CAB  HAB   107.41  3.000
 1AW  HABB  CAB  CBD   111.26  3.000
 1AW  HABA  CAB  CBD   110.28  3.000
 1AW  HAB   CAB  CBD   111.91  3.000
 1AW  HACB  CAC  HACA  107.71  3.000
 1AW  HACB  CAC  HAC   107.86  3.000
 1AW  HACA  CAC  HAC   107.88  3.000
 1AW  HACB  CAC  CBD   111.62  3.000
 1AW  HACA  CAC  CBD   110.57  3.000
 1AW  HAC   CAC  CBD   111.04  3.000
 1AW  HAAB  CAA  HAAA  107.87  3.000
 1AW  HAAB  CAA  HAA   107.91  3.000
 1AW  HAAA  CAA  HAA   107.85  3.000
 1AW  HAAB  CAA  CBD   111.71  3.000
 1AW  HAAA  CAA  CBD   109.72  3.000
 1AW  HAA   CAA  CBD   111.63  3.000
 1AW  NBC   NAR  CAY   105.89  3.000
 1AW  CAW   NBC  NAR   119.96  3.000
 1AW  CAW   NBC  CAZ   128.45  3.000
 1AW  NAR   NBC  CAZ   111.56  3.000
 1AW  CAK   CAW  CAP   121.37  3.000
 1AW  CAP   CAW  NBC   118.58  3.000
 1AW  CAK   CAW  NBC   120.04  3.000
 1AW  HAP   CAP  CAV   120.02  3.000
 1AW  HAP   CAP  CAW   119.74  3.000
 1AW  CAV   CAP  CAW   120.23  3.000
 1AW  HAK   CAK  CAH   120.51  3.000
 1AW  HAK   CAK  CAW   121.33  3.000
 1AW  CAH   CAK  CAW   118.14  3.000
 1AW  HAH   CAH  CAJ   119.32  3.000
 1AW  HAH   CAH  CAK   119.26  3.000
 1AW  CAJ   CAH  CAK   121.40  3.000
 1AW  HAJ   CAJ  CAV   119.71  3.000
 1AW  HAJ   CAJ  CAH   119.93  3.000
 1AW  CAV   CAJ  CAH   120.36  3.000
 1AW  NAD   CAV  CAJ   120.83  3.000
 1AW  NAD   CAV  CAP   120.61  3.000
 1AW  CAJ   CAV  CAP   118.49  3.000
 1AW  HNAA  NAD  HNAD  112.08  3.000
 1AW  HNAA  NAD  CAV   115.99  3.000
 1AW  HNAD  NAD  CAV   116.27  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
 1AW  CONST_01  CAI   CAL  CAX  CBB    0.00   0.0  0
 1AW  CONST_02  CAI   CAN  CBA  CBB    0.00   0.0  0
 1AW  CONST_03  CAL   CAX  CBB  CBA    0.00   0.0  0
 1AW  CONST_04  CAL   CAI  CAN  CBA    0.00   0.0  0
 1AW  CONST_05  CAX   CBB  CBA  CAN    0.00   0.0  0
 1AW  CONST_06  CAX   CAL  CAI  CAN    0.00   0.0  0
 1AW  CONST_07  NAR   CAY  CAQ  CAZ    0.00   0.0  0
 1AW  CONST_08  CAY   NAR  NBC  CAZ    0.00   0.0  0
 1AW  CONST_11  NAR   NBC  CAZ  CAQ    0.00   0.0  0
 1AW  CONST_12  CAW   NBC  CAZ  CAQ  180.00   0.0  0
 1AW  CONST_13  NBC   NAR  CAY  CAQ    0.00   0.0  0
 1AW  CONST_14  NBC   CAZ  CAQ  CAY    0.00   0.0  0
 1AW  CONST_15  CAW   NBC  NAR  CAY  180.00   0.0  0
 1AW  CONST_18  CAH   CAK  CAW  NBC  180.00   0.0  0
 1AW  CONST_19  CAV   CAP  CAW  NBC  180.00   0.0  0
 1AW  CONST_20  CAJ   CAH  CAK  CAW    0.00   0.0  0
 1AW  CONST_21  CAJ   CAV  CAP  CAW    0.00   0.0  0
 1AW  CONST_22  CAH   CAK  CAW  CAP    0.00   0.0  0
 1AW  CONST_23  CAH   CAJ  CAV  CAP    0.00   0.0  0
 1AW  CONST_24  CAV   CAP  CAW  CAK    0.00   0.0  0
 1AW  CONST_25  CAV   CAJ  CAH  CAK    0.00   0.0  0
 1AW  CONST_26  NAS   CAX  CBB  CBA  180.00   0.0  0
 1AW  CONST_27  NAS   CAX  CAL  CAI  180.00   0.0  0
 1AW  CONST_28  CAY   CAQ  CAZ  NAT  180.00   0.0  0
 1AW  CONST_29  NAR   NBC  CAZ  NAT  180.00   0.0  0
 1AW  CONST_30  CAW   NBC  CAZ  NAT    0.00   0.0  0
 1AW  CONST_31  CBD   CAY  CAQ  CAZ  180.00   0.0  0
 1AW  CONST_32  NBC   NAR  CAY  CBD  180.00   0.0  0
 1AW  CONST_33  NAD   CAV  CAP  CAW  180.00   0.0  0
 1AW  CONST_34  NAD   CAV  CAJ  CAH  180.00   0.0  0
 1AW  CONST_35  HAL   CAL  CAX  CBB  180.00   0.0  0
 1AW  CONST_36  HAN   CAN  CBA  CBB  180.00   0.0  0
 1AW  CONST_37  HAI   CAI  CAN  CBA  180.00   0.0  0
 1AW  CONST_38  HBB   CBB  CBA  CAN  180.00   0.0  0
 1AW  CONST_39  HBA   CBA  CAN  CAI  180.00   0.0  0
 1AW  CONST_40  HAQ   CAQ  CAY  NAR  180.00   0.0  0
 1AW  CONST_41  HAK   CAK  CAW  NBC    0.00   0.0  0
 1AW  CONST_42  HAP   CAP  CAW  NBC    0.00   0.0  0
 1AW  CONST_43  HAH   CAH  CAK  CAW  180.00   0.0  0
 1AW  CONST_44  HAJ   CAJ  CAV  CAP  180.00   0.0  0
 1AW  CONST_45  CAU   NAS  CAX  CBB    0.00   0.0  0
 1AW  CONST_46  CAU   NAS  CAX  CAL  180.00   0.0  0
 1AW  CONST_49  HNAS  NAS  CAX  CBB  180.00   0.0  0
 1AW  CONST_53  OAE   CAU  NAS  CAX    0.00   0.0  0
 1AW  CONST_54  CAZ   NAT  CAU  OAE    0.00   0.0  0
 1AW  CONST_55  NAT   CAU  NAS  CAX  180.00   0.0  0
 1AW  CONST_56  CAZ   NAT  CAU  NAS  180.00   0.0  0
 1AW  Var_01    CAB   CBD  CAY  CAQ  -51.53  30.0  2
 1AW  Var_02    HAB   CAB  CBD  CAY   58.15  30.0  3
 1AW  Var_03    HAA   CAA  CBD  CAY   61.65  30.0  3
 1AW  Var_04    HAC   CAC  CBD  CAY   63.11  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
 1AW  plan-1  NAT   0.020
 1AW  plan-1  CAZ   0.020
 1AW  plan-1  CAQ   0.020
 1AW  plan-1  CAY   0.020
 1AW  plan-1  CBD   0.020
 1AW  plan-1  NAR   0.020
 1AW  plan-1  NBC   0.020
 1AW  plan-1  CAW   0.020
 1AW  plan-1  HAQ   0.020
 1AW  plan-2  CBB   0.020
 1AW  plan-2  CBA   0.020
 1AW  plan-2  CAN   0.020
 1AW  plan-2  CAI   0.020
 1AW  plan-2  CAL   0.020
 1AW  plan-2  CAX   0.020
 1AW  plan-2  NAS   0.020
 1AW  plan-2  HBB   0.020
 1AW  plan-2  HBA   0.020
 1AW  plan-2  HAN   0.020
 1AW  plan-2  HAI   0.020
 1AW  plan-2  HAL   0.020
 1AW  plan-3  NBC   0.020
 1AW  plan-3  CAW   0.020
 1AW  plan-3  CAP   0.020
 1AW  plan-3  CAK   0.020
 1AW  plan-3  CAH   0.020
 1AW  plan-3  CAJ   0.020
 1AW  plan-3  CAV   0.020
 1AW  plan-3  NAD   0.020
 1AW  plan-3  HAP   0.020
 1AW  plan-3  HAK   0.020
 1AW  plan-3  HAH   0.020
 1AW  plan-3  HAJ   0.020
 1AW  plan-4  CAX   0.020
 1AW  plan-4  NAS   0.020
 1AW  plan-4  CAU   0.020
 1AW  plan-4  OAE   0.020
 1AW  plan-4  NAT   0.020
 1AW  plan-4  CAZ   0.020
 1AW  plan-4  HNAS  0.020
 1AW  plan-4  HNAT  0.020
 1AW  plan-5  CAV   0.020
 1AW  plan-5  NAD   0.020
 1AW  plan-5  HNAD  0.020
 1AW  plan-5  HNAA  0.020

