# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 18:02:24 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: 5-(cyclohexylamino)-2-phenyl-6-(4H-1,2,4-triazol-3-yl)pyridazin-3(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1C=C(NC2CCCCC2)C(=NN1c3ccccc3)c4[nH]cnn4
#
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
 JW7  JW7  5-(cyclohexylamino)-2-phenyl-6-(4H-1,2,4-triazol-3-yl)pyridazin-3(2H)-one  ligand  45  25  .  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_JW7
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
 JW7  CAL   C  CH2   0  -0.448  -4.3915  -0.4175  -0.8627
 JW7  CAJ   C  CH2   0  -0.437  -5.5079  -1.4573  -0.8714
 JW7  CAI   C  CH2   0  -0.433  -5.8021  -1.9798   0.5312
 JW7  CAK   C  CH2   0  -0.439  -4.5382  -2.5266   1.1867
 JW7  CAM   C  CH2   0  -0.434  -3.4282  -1.4804   1.1999
 JW7  CAX   C  CH1   0  -0.070  -3.1298  -0.9784  -0.2144
 JW7  NAQ   N  NH1   0  -0.714  -2.0936   0.0349  -0.2223
 JW7  CAT   C  CR6   0   0.442  -0.7845  -0.2195  -0.1559
 JW7  CAH   C  CR16  0  -0.511  -0.2278  -1.4804  -0.1296
 JW7  CAW   C  CR6   0   0.540   1.1759  -1.6954  -0.0965
 JW7  OAA   O  O     0  -0.504   1.7366  -2.7844  -0.0527
 JW7  NAY   N  NR6   0  -0.469   1.9443  -0.5201  -0.1055
 JW7  CAS   C  CR6   0   0.338   3.3673  -0.5857  -0.0376
 JW7  CAE   C  CR16  0  -0.268   4.0851  -1.1948  -1.0569
 JW7  CAC   C  CR16  0  -0.261   5.4699  -1.2304  -0.9857
 JW7  CAB   C  CR16  0  -0.248   6.1316  -0.6597   0.0944
 JW7  CAD   C  CR16  0  -0.260   5.4041  -0.0482   1.1063
 JW7  CAF   C  CR16  0  -0.266   4.0180  -0.0137   1.0454
 JW7  NAP   N  N     0  -0.235   1.4397   0.6925  -0.0940
 JW7  CAV   C  CR6   0   0.090   0.1635   0.8799  -0.1175
 JW7  CAU   C  CR5   0   0.503  -0.2432   2.2793  -0.1046
 JW7  NAN   N  NR15  0  -0.605   0.6243   3.3139  -0.0782
 JW7  CAG   C  CR15  0   0.077  -0.1422   4.4212  -0.0695
 JW7  NAR   N  N     0  -0.291  -1.4031   4.0950  -0.0894
 JW7  NAO   N  N     0  -0.387  -1.4656   2.7447  -0.1116
 JW7  HAL1  H  HCH2  0   0.246  -4.1693  -0.0885  -1.8805
 JW7  HAL2  H  HCH2  0   0.223  -4.7175   0.4675  -0.3036
 JW7  HAJ1  H  HCH2  0   0.236  -6.4075  -1.0258  -1.3150
 JW7  HAJ2  H  HCH2  0   0.217  -5.2151  -2.2931  -1.5157
 JW7  HAX   H  HCH1  0   0.238  -2.7875  -1.8215  -0.8262
 JW7  HAI1  H  HCH2  0   0.213  -6.2063  -1.1673   1.1444
 JW7  HAI2  H  HCH2  0   0.232  -6.5728  -2.7527   0.4901
 JW7  HAK1  H  HCH2  0   0.234  -4.7483  -2.8563   2.2064
 JW7  HAK2  H  HCH2  0   0.216  -4.1986  -3.4126   0.6393
 JW7  HAM1  H  HCH2  0   0.220  -3.7333  -0.6253   1.8129
 JW7  HAM2  H  HCH2  0   0.241  -2.5228  -1.8894   1.6548
 JW7  HAQ   H  HNH1  0   0.412  -2.3796   1.0082  -0.1720
 JW7  HAH   H  HCR6  0   0.283  -0.8458  -2.3669  -0.1192
 JW7  HAE   H  HCR6  0   0.270   3.5728  -1.6232  -1.9074
 JW7  HAF   H  HCR6  0   0.269   3.4471   0.4564   1.8357
 JW7  HAC   H  HCR6  0   0.265   6.0322  -1.7008  -1.7813
 JW7  HAB   H  HCR6  0   0.263   7.2121  -0.6889   0.1450
 JW7  HAD   H  HCR6  0   0.265   5.9130   0.3987   1.9499
 JW7  HAN   H  HNR5  0   0.439   1.6324   3.2625  -0.0681
 JW7  HAG   H  HCR5  0   0.311   0.2559   5.4223  -0.0501

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
 JW7  CAL  CAJ   single    1.526  0.020  1.526
 JW7  CAL  CAX   single    1.525  0.020  1.525
 JW7  CAJ  CAI   single    1.525  0.020  1.525
 JW7  CAI  CAK   single    1.525  0.020  1.525
 JW7  CAK  CAM   single    1.525  0.020  1.525
 JW7  CAM  CAX   single    1.530  0.020  1.530
 JW7  CAX  NAQ   single    1.449  0.020  1.449
 JW7  NAQ  CAT   single    1.335  0.020  1.335
 JW7  CAT  CAH   double    1.379  0.020  1.379
 JW7  CAT  CAV   single    1.452  0.020  1.452
 JW7  CAH  CAW   single    1.421  0.020  1.421
 JW7  CAW  OAA   double    1.226  0.020  1.226
 JW7  CAW  NAY   single    1.404  0.020  1.404
 JW7  NAY  CAS   single    1.426  0.020  1.426
 JW7  NAY  NAP   single    1.313  0.020  1.313
 JW7  CAS  CAE   aromatic  1.387  0.020  1.387
 JW7  CAS  CAF   aromatic  1.387  0.020  1.387
 JW7  CAE  CAC   aromatic  1.387  0.020  1.387
 JW7  CAC  CAB   aromatic  1.389  0.020  1.389
 JW7  CAB  CAD   aromatic  1.388  0.020  1.388
 JW7  CAD  CAF   aromatic  1.388  0.020  1.388
 JW7  NAP  CAV   double    1.290  0.020  1.290
 JW7  CAV  CAU   single    1.457  0.020  1.457
 JW7  CAU  NAN   aromatic  1.350  0.020  1.350
 JW7  CAU  NAO   aromatic  1.308  0.020  1.308
 JW7  NAN  CAG   aromatic  1.347  0.020  1.347
 JW7  CAG  NAR   aromatic  1.303  0.020  1.303
 JW7  NAR  NAO   aromatic  1.352  0.020  1.352
 JW7  CAL  HAL1  single    0.970  0.020  1.090
 JW7  CAL  HAL2  single    0.970  0.020  1.090
 JW7  CAJ  HAJ1  single    0.970  0.020  1.090
 JW7  CAJ  HAJ2  single    0.970  0.020  1.090
 JW7  CAX  HAX   single    0.970  0.020  1.090
 JW7  CAI  HAI1  single    0.970  0.020  1.090
 JW7  CAI  HAI2  single    0.970  0.020  1.090
 JW7  CAK  HAK1  single    0.970  0.020  1.090
 JW7  CAK  HAK2  single    0.970  0.020  1.090
 JW7  CAM  HAM1  single    0.970  0.020  1.090
 JW7  CAM  HAM2  single    0.970  0.020  1.090
 JW7  NAQ  HAQ   single    0.860  0.020  1.020
 JW7  CAH  HAH   single    0.930  0.020  1.080
 JW7  CAE  HAE   single    0.930  0.020  1.080
 JW7  CAF  HAF   single    0.930  0.020  1.080
 JW7  CAC  HAC   single    0.930  0.020  1.080
 JW7  CAB  HAB   single    0.930  0.020  1.080
 JW7  CAD  HAD   single    0.930  0.020  1.080
 JW7  NAN  HAN   single    0.860  0.020  1.020
 JW7  CAG  HAG   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
 JW7  HAL2  CAL  HAL1  107.01  3.000
 JW7  HAL2  CAL  CAX   109.03  3.000
 JW7  HAL1  CAL  CAX   109.78  3.000
 JW7  HAL2  CAL  CAJ   109.60  3.000
 JW7  HAL1  CAL  CAJ   110.41  3.000
 JW7  CAX   CAL  CAJ   110.92  3.000
 JW7  HAJ2  CAJ  HAJ1  106.42  3.000
 JW7  HAJ2  CAJ  CAI   109.33  3.000
 JW7  HAJ1  CAJ  CAI   110.49  3.000
 JW7  HAJ2  CAJ  CAL   109.14  3.000
 JW7  HAJ1  CAJ  CAL   109.63  3.000
 JW7  CAI   CAJ  CAL   111.68  3.000
 JW7  HAI2  CAI  HAI1  106.59  3.000
 JW7  HAI2  CAI  CAK   110.31  3.000
 JW7  HAI1  CAI  CAK   109.34  3.000
 JW7  HAI2  CAI  CAJ   110.11  3.000
 JW7  HAI1  CAI  CAJ   109.38  3.000
 JW7  CAK   CAI  CAJ   110.99  3.000
 JW7  HAK2  CAK  HAK1  106.38  3.000
 JW7  HAK2  CAK  CAM   109.48  3.000
 JW7  HAK1  CAK  CAM   109.82  3.000
 JW7  HAK2  CAK  CAI   109.40  3.000
 JW7  HAK1  CAK  CAI   110.49  3.000
 JW7  CAM   CAK  CAI   111.15  3.000
 JW7  HAM2  CAM  HAM1  106.86  3.000
 JW7  HAM2  CAM  CAX   110.24  3.000
 JW7  HAM1  CAM  CAX   108.39  3.000
 JW7  HAM2  CAM  CAK   110.48  3.000
 JW7  HAM1  CAM  CAK   109.72  3.000
 JW7  CAX   CAM  CAK   111.04  3.000
 JW7  HAX   CAX  NAQ   108.14  3.000
 JW7  HAX   CAX  CAM   108.93  3.000
 JW7  NAQ   CAX  CAM   111.95  3.000
 JW7  HAX   CAX  CAL   107.69  3.000
 JW7  NAQ   CAX  CAL   109.39  3.000
 JW7  CAM   CAX  CAL   110.62  3.000
 JW7  HAQ   NAQ  CAT   117.14  3.000
 JW7  HAQ   NAQ  CAX   117.93  3.000
 JW7  CAT   NAQ  CAX   124.57  3.000
 JW7  CAV   CAT  CAH   115.36  3.000
 JW7  CAV   CAT  NAQ   119.81  3.000
 JW7  CAH   CAT  NAQ   124.83  3.000
 JW7  HAH   CAH  CAW   116.15  3.000
 JW7  HAH   CAH  CAT   121.30  3.000
 JW7  CAW   CAH  CAT   122.54  3.000
 JW7  NAY   CAW  OAA   119.58  3.000
 JW7  NAY   CAW  CAH   114.45  3.000
 JW7  OAA   CAW  CAH   125.97  3.000
 JW7  NAP   NAY  CAS   115.18  3.000
 JW7  NAP   NAY  CAW   124.23  3.000
 JW7  CAS   NAY  CAW   120.47  3.000
 JW7  CAF   CAS  CAE   120.80  3.000
 JW7  CAF   CAS  NAY   119.10  3.000
 JW7  CAE   CAS  NAY   120.10  3.000
 JW7  HAE   CAE  CAC   120.21  3.000
 JW7  HAE   CAE  CAS   120.44  3.000
 JW7  CAC   CAE  CAS   119.34  3.000
 JW7  HAC   CAC  CAB   120.18  3.000
 JW7  HAC   CAC  CAE   119.49  3.000
 JW7  CAB   CAC  CAE   120.32  3.000
 JW7  HAB   CAB  CAD   120.08  3.000
 JW7  HAB   CAB  CAC   120.05  3.000
 JW7  CAD   CAB  CAC   119.87  3.000
 JW7  HAD   CAD  CAF   119.59  3.000
 JW7  HAD   CAD  CAB   120.26  3.000
 JW7  CAF   CAD  CAB   120.16  3.000
 JW7  HAF   CAF  CAD   120.37  3.000
 JW7  HAF   CAF  CAS   120.12  3.000
 JW7  CAD   CAF  CAS   119.51  3.000
 JW7  CAV   NAP  NAY   120.93  3.000
 JW7  CAU   CAV  NAP   114.54  3.000
 JW7  CAU   CAV  CAT   123.03  3.000
 JW7  NAP   CAV  CAT   122.43  3.000
 JW7  NAO   CAU  NAN   109.14  3.000
 JW7  NAO   CAU  CAV   127.04  3.000
 JW7  NAN   CAU  CAV   123.82  3.000
 JW7  HAN   NAN  CAG   127.60  3.000
 JW7  HAN   NAN  CAU   127.07  3.000
 JW7  CAG   NAN  CAU   105.33  3.000
 JW7  HAG   CAG  NAR   126.20  3.000
 JW7  HAG   CAG  NAN   123.62  3.000
 JW7  NAR   CAG  NAN   110.18  3.000
 JW7  NAO   NAR  CAG   107.17  3.000
 JW7  NAR   NAO  CAU   108.18  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
 JW7  CONST_01  CAB  CAC  CAE  CAS     0.00   0.0  0
 JW7  CONST_02  CAB  CAD  CAF  CAS     0.00   0.0  0
 JW7  CONST_03  CAD  CAF  CAS  CAE     0.00   0.0  0
 JW7  CONST_04  CAD  CAB  CAC  CAE     0.00   0.0  0
 JW7  CONST_05  CAF  CAS  CAE  CAC     0.00   0.0  0
 JW7  CONST_06  CAF  CAD  CAB  CAC     0.00   0.0  0
 JW7  CONST_07  NAR  CAG  NAN  CAU     0.00   0.0  0
 JW7  CONST_08  CAG  NAR  NAO  CAU     0.00   0.0  0
 JW7  CONST_09  NAR  NAO  CAU  NAN     0.00   0.0  0
 JW7  CONST_10  NAO  NAR  CAG  NAN     0.00   0.0  0
 JW7  CONST_11  NAO  CAU  NAN  CAG     0.00   0.0  0
 JW7  CONST_12  CAC  CAE  CAS  NAY   180.00   0.0  0
 JW7  CONST_13  CAD  CAF  CAS  NAY   180.00   0.0  0
 JW7  CONST_14  CAG  NAN  CAU  CAV   180.00   0.0  0
 JW7  CONST_15  NAR  NAO  CAU  CAV   180.00   0.0  0
 JW7  CONST_16  CAS  NAY  CAW  CAH   180.00   0.0  0
 JW7  CONST_17  NAP  NAY  CAW  CAH     0.00   0.0  0
 JW7  CONST_18  CAS  NAY  CAW  OAA     0.00   0.0  0
 JW7  CONST_19  NAP  NAY  CAW  OAA   180.00   0.0  0
 JW7  CONST_20  HAE  CAE  CAS  NAY     0.00   0.0  0
 JW7  CONST_21  HAF  CAF  CAS  NAY     0.00   0.0  0
 JW7  CONST_22  HAC  CAC  CAE  CAS   180.00   0.0  0
 JW7  CONST_23  HAD  CAD  CAF  CAS   180.00   0.0  0
 JW7  CONST_24  HAB  CAB  CAC  CAE   180.00   0.0  0
 JW7  CONST_25  HAN  NAN  CAU  CAV     0.00   0.0  0
 JW7  CONST_26  HAG  CAG  NAN  CAU   180.00   0.0  0
 JW7  Var_01    CAK  CAI  CAJ  CAL   -55.07  30.0  1
 JW7  Var_02    CAM  CAK  CAI  CAJ    55.23  30.0  1
 JW7  Var_03    CAX  CAL  CAJ  CAI    55.71  30.0  1
 JW7  Var_04    CAX  CAM  CAK  CAI   -56.32  30.0  1
 JW7  Var_05    NAN  CAU  CAV  CAT  -179.53  30.0  2
 JW7  Var_06    CAE  CAS  NAY  CAW    63.40  30.0  2
 JW7  Var_07    CAH  CAT  NAQ  CAX     3.00  30.0  2

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
 JW7  chir_01  CAX  CAL  CAM  NAQ  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
 JW7  plan-1  CAV  0.020
 JW7  plan-1  CAU  0.020
 JW7  plan-1  NAN  0.020
 JW7  plan-1  CAG  0.020
 JW7  plan-1  NAR  0.020
 JW7  plan-1  NAO  0.020
 JW7  plan-1  HAN  0.020
 JW7  plan-1  HAG  0.020
 JW7  plan-2  NAQ  0.020
 JW7  plan-2  CAT  0.020
 JW7  plan-2  CAH  0.020
 JW7  plan-2  CAW  0.020
 JW7  plan-2  OAA  0.020
 JW7  plan-2  NAY  0.020
 JW7  plan-2  CAS  0.020
 JW7  plan-2  NAP  0.020
 JW7  plan-2  CAV  0.020
 JW7  plan-2  CAU  0.020
 JW7  plan-2  HAH  0.020
 JW7  plan-3  NAY  0.020
 JW7  plan-3  CAS  0.020
 JW7  plan-3  CAE  0.020
 JW7  plan-3  CAC  0.020
 JW7  plan-3  CAB  0.020
 JW7  plan-3  CAD  0.020
 JW7  plan-3  CAF  0.020
 JW7  plan-3  HAE  0.020
 JW7  plan-3  HAF  0.020
 JW7  plan-3  HAC  0.020
 JW7  plan-3  HAB  0.020
 JW7  plan-3  HAD  0.020

