# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 18:30:33 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: 4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)-2,3,5,6-tetrafluorobenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1c(F)c(F)c(n2cc(nn2)C3CCCCC3)c(F)c1F
#
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
 D04  D04  4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)-2,3,5,6-tetrafluorobenzenesulfonamide  ligand  39  25  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_D04
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
 D04  NAA   N  NC2   0  -0.884   4.8265   1.0789  -1.6798
 D04  OAB   O  OS    0  -0.637   5.2625  -1.2032  -0.7821
 D04  OAC   O  OS    0  -0.618   5.4468   0.7439   0.7806
 D04  CAH   C  CR15  0  -0.086  -2.0838   0.0138  -0.1460
 D04  CAI   C  CH2   0  -0.431  -7.0756   1.2981  -0.3643
 D04  CAJ   C  CH2   0  -0.435  -6.8762   0.5596   0.9548
 D04  CAK   C  CH2   0  -0.431  -6.3153   0.6157  -1.4961
 D04  CAL   C  CH2   0  -0.418  -5.3972   0.4024   1.2916
 D04  CAM   C  CH2   0  -0.435  -4.8361   0.4605  -1.1591
 D04  NAN   N  N     0  -0.302  -2.7751  -1.1877   1.5587
 D04  NAO   N  N     0  -0.083  -1.4991  -1.1790   1.6250
 D04  CAP   C  CR6   0   0.447   0.9024  -0.7462  -0.7862
 D04  CAQ   C  CR6   0   0.439   1.1164   0.3119   1.3405
 D04  CAR   C  CR6   0   0.542   2.2561  -0.5951  -0.9936
 D04  CAS   C  CR6   0   0.479   2.4797   0.4540   1.1379
 D04  CAT   C  CR5   0   0.212  -3.1969  -0.4670   0.4864
 D04  CAU   C  CR6   0  -0.026   0.3186  -0.2916   0.3862
 D04  CAV   C  CR6   0  -0.644   3.0662   0.0038  -0.0359
 D04  CAW   C  CH1   0  -0.309  -4.6414  -0.2953   0.1544
 D04  NAX   N  NR5   0  -0.367  -1.0552  -0.4511   0.5995
 D04  SAY   S  S     0   1.404   4.8255   0.1128  -0.3634
 D04  HNAA  H  HNC2  0   0.431   4.8870   2.0690  -1.4708
 D04  HNAB  H  HNC2  0   0.433   5.4860   0.7884  -2.3931
 D04  HAH   H  HCR5  0   0.322  -1.9420   0.6382  -1.0113
 D04  HAI   H  HCH2  0   0.229  -8.1393   1.3586  -0.6067
 D04  HAIA  H  HCH2  0   0.210  -6.7205   2.3292  -0.2599
 D04  HAJ   H  HCH2  0   0.230  -7.3867   1.0848   1.7655
 D04  HAJA  H  HCH2  0   0.213  -7.3377  -0.4315   0.8874
 D04  HAK   H  HCH2  0   0.213  -6.7495  -0.3726  -1.6826
 D04  HAKA  H  HCH2  0   0.231  -6.4240   1.1822  -2.4237
 D04  HAL   H  HCH2  0   0.217  -4.9507   1.3886   1.4624
 D04  HALA  H  HCH2  0   0.236  -5.2799  -0.1617   2.2195
 D04  HAM   H  HCH2  0   0.237  -4.3177  -0.0548  -1.9721
 D04  HAMA  H  HCH2  0   0.217  -4.3818   1.4540  -1.0724
 D04  HAW   H  HCH1  0   0.245  -5.0715  -1.2982   0.0347
 D04  FAD   F  F     0  -0.272   0.1550  -1.3302  -1.7097
 D04  FAE   F  F     0  -0.271   0.5775   0.7733   2.4566
 D04  FAF   F  F     0  -0.273   2.7712  -1.0334  -2.1302
 D04  FAG   F  F     0  -0.268   3.1731   1.0450   2.0936

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
 D04  NAA  SAY   single    1.633  0.020  1.633
 D04  NAA  HNAA  single    0.890  0.020  1.040
 D04  NAA  HNAB  single    0.890  0.020  1.040
 D04  SAY  OAB   double    1.449  0.020  1.449
 D04  OAC  SAY   double    1.447  0.020  1.447
 D04  FAD  CAP   single    1.324  0.020  1.324
 D04  FAE  CAQ   single    1.323  0.020  1.323
 D04  CAR  FAF   single    1.323  0.020  1.323
 D04  FAG  CAS   single    1.320  0.020  1.320
 D04  CAT  CAH   aromatic  1.367  0.020  1.367
 D04  CAH  NAX   aromatic  1.353  0.020  1.353
 D04  CAH  HAH   single    0.930  0.020  1.080
 D04  CAJ  CAI   single    1.525  0.020  1.525
 D04  CAI  CAK   single    1.525  0.020  1.525
 D04  CAI  HAI   single    0.970  0.020  1.090
 D04  CAI  HAIA  single    0.970  0.020  1.090
 D04  CAJ  CAL   single    1.525  0.020  1.525
 D04  CAJ  HAJ   single    0.970  0.020  1.090
 D04  CAJ  HAJA  single    0.970  0.020  1.090
 D04  CAM  CAK   single    1.525  0.020  1.525
 D04  CAK  HAK   single    0.970  0.020  1.090
 D04  CAK  HAKA  single    0.970  0.020  1.090
 D04  CAL  CAW   single    1.533  0.020  1.533
 D04  CAL  HAL   single    0.970  0.020  1.090
 D04  CAL  HALA  single    0.970  0.020  1.090
 D04  CAW  CAM   single    1.528  0.020  1.528
 D04  CAM  HAM   single    0.970  0.020  1.090
 D04  CAM  HAMA  single    0.970  0.020  1.090
 D04  CAT  NAN   aromatic  1.359  0.020  1.359
 D04  NAN  NAO   aromatic  1.278  0.020  1.278
 D04  NAX  NAO   aromatic  1.334  0.020  1.334
 D04  CAU  CAP   aromatic  1.386  0.020  1.386
 D04  CAP  CAR   aromatic  1.378  0.020  1.378
 D04  CAU  CAQ   aromatic  1.383  0.020  1.383
 D04  CAQ  CAS   aromatic  1.386  0.020  1.386
 D04  CAR  CAV   aromatic  1.390  0.020  1.390
 D04  CAS  CAV   aromatic  1.387  0.020  1.387
 D04  CAW  CAT   single    1.492  0.020  1.492
 D04  NAX  CAU   single    1.399  0.020  1.399
 D04  CAV  SAY   single    1.793  0.020  1.793
 D04  CAW  HAW   single    0.970  0.020  1.090

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
 D04  HNAB  NAA  HNAA  112.70  3.000
 D04  HNAB  NAA  SAY   113.46  3.000
 D04  HNAA  NAA  SAY   114.31  3.000
 D04  HAH   CAH  NAX   122.83  3.000
 D04  HAH   CAH  CAT   133.07  3.000
 D04  NAX   CAH  CAT   104.08  3.000
 D04  HAIA  CAI  HAI   106.54  3.000
 D04  HAIA  CAI  CAK   109.29  3.000
 D04  HAI   CAI  CAK   110.21  3.000
 D04  HAIA  CAI  CAJ   109.33  3.000
 D04  HAI   CAI  CAJ   110.24  3.000
 D04  CAK   CAI  CAJ   111.11  3.000
 D04  HAJA  CAJ  HAJ   106.49  3.000
 D04  HAJA  CAJ  CAL   109.20  3.000
 D04  HAJ   CAJ  CAL   109.81  3.000
 D04  HAJA  CAJ  CAI   109.26  3.000
 D04  HAJ   CAJ  CAI   110.37  3.000
 D04  CAL   CAJ  CAI   111.58  3.000
 D04  HAKA  CAK  HAK   106.49  3.000
 D04  HAKA  CAK  CAM   109.69  3.000
 D04  HAK   CAK  CAM   109.29  3.000
 D04  HAKA  CAK  CAI   110.40  3.000
 D04  HAK   CAK  CAI   109.42  3.000
 D04  CAM   CAK  CAI   111.42  3.000
 D04  HALA  CAL  HAL   106.77  3.000
 D04  HALA  CAL  CAW   110.01  3.000
 D04  HAL   CAL  CAW   108.92  3.000
 D04  HALA  CAL  CAJ   110.18  3.000
 D04  HAL   CAL  CAJ   109.68  3.000
 D04  CAW   CAL  CAJ   111.17  3.000
 D04  HAMA  CAM  HAM   106.83  3.000
 D04  HAMA  CAM  CAW   109.12  3.000
 D04  HAM   CAM  CAW   110.23  3.000
 D04  HAMA  CAM  CAK   109.10  3.000
 D04  HAM   CAM  CAK   110.10  3.000
 D04  CAW   CAM  CAK   111.34  3.000
 D04  CAT   NAN  NAO   110.31  3.000
 D04  NAX   NAO  NAN   107.23  3.000
 D04  CAU   CAP  CAR   120.33  3.000
 D04  CAR   CAP  FAD   119.88  3.000
 D04  CAU   CAP  FAD   119.79  3.000
 D04  CAU   CAQ  CAS   120.77  3.000
 D04  CAS   CAQ  FAE   119.24  3.000
 D04  CAU   CAQ  FAE   119.98  3.000
 D04  CAV   CAR  CAP   121.07  3.000
 D04  CAV   CAR  FAF   120.53  3.000
 D04  CAP   CAR  FAF   118.40  3.000
 D04  CAV   CAS  CAQ   120.43  3.000
 D04  CAV   CAS  FAG   122.39  3.000
 D04  CAQ   CAS  FAG   117.18  3.000
 D04  CAW   CAT  NAN   122.48  3.000
 D04  CAW   CAT  CAH   130.14  3.000
 D04  NAN   CAT  CAH   107.38  3.000
 D04  NAX   CAU  CAQ   120.73  3.000
 D04  NAX   CAU  CAP   120.33  3.000
 D04  CAQ   CAU  CAP   118.94  3.000
 D04  SAY   CAV  CAS   123.35  3.000
 D04  SAY   CAV  CAR   118.18  3.000
 D04  CAS   CAV  CAR   118.45  3.000
 D04  HAW   CAW  CAT   107.36  3.000
 D04  HAW   CAW  CAM   107.95  3.000
 D04  CAT   CAW  CAM   111.81  3.000
 D04  HAW   CAW  CAL   107.66  3.000
 D04  CAT   CAW  CAL   111.38  3.000
 D04  CAM   CAW  CAL   110.47  3.000
 D04  CAU   NAX  NAO   120.41  3.000
 D04  CAU   NAX  CAH   128.55  3.000
 D04  NAO   NAX  CAH   110.99  3.000
 D04  CAV   SAY  OAC   107.67  3.000
 D04  CAV   SAY  OAB   107.07  3.000
 D04  OAC   SAY  OAB   119.69  3.000
 D04  CAV   SAY  NAA   100.59  3.000
 D04  OAC   SAY  NAA   112.28  3.000
 D04  OAB   SAY  NAA   107.71  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
 D04  CONST_01  NAO   NAN  CAT  CAH    0.00   0.0  0
 D04  CONST_02  NAN   NAO  NAX  CAH    0.00   0.0  0
 D04  CONST_05  NAX   CAH  CAT  NAN    0.00   0.0  0
 D04  CONST_06  CAU   NAX  NAO  NAN  180.00   0.0  0
 D04  CONST_07  CAT   CAH  NAX  NAO    0.00   0.0  0
 D04  CONST_10  CAS   CAQ  CAU  CAP    0.00   0.0  0
 D04  CONST_11  CAS   CAV  CAR  CAP    0.00   0.0  0
 D04  CONST_12  CAR   CAP  CAU  CAQ    0.00   0.0  0
 D04  CONST_13  CAR   CAV  CAS  CAQ    0.00   0.0  0
 D04  CONST_14  NAX   CAU  CAP  CAR  180.00   0.0  0
 D04  CONST_15  NAX   CAU  CAQ  CAS  180.00   0.0  0
 D04  CONST_16  CAU   NAX  CAH  CAT  180.00   0.0  0
 D04  CONST_17  NAX   NAO  NAN  CAT    0.00   0.0  0
 D04  CONST_18  CAV   CAR  CAP  CAU    0.00   0.0  0
 D04  CONST_19  CAV   CAS  CAQ  CAU    0.00   0.0  0
 D04  CONST_20  CAW   CAT  NAN  NAO  180.00   0.0  0
 D04  CONST_21  NAX   CAH  CAT  CAW  180.00   0.0  0
 D04  CONST_22  CAQ   CAU  CAP  FAD  180.00   0.0  0
 D04  CONST_23  NAX   CAU  CAP  FAD    0.00   0.0  0
 D04  CONST_24  CAV   CAR  CAP  FAD  180.00   0.0  0
 D04  CONST_25  CAP   CAU  CAQ  FAE  180.00   0.0  0
 D04  CONST_26  NAX   CAU  CAQ  FAE    0.00   0.0  0
 D04  CONST_27  CAV   CAS  CAQ  FAE  180.00   0.0  0
 D04  CONST_28  CAU   CAP  CAR  FAF  180.00   0.0  0
 D04  CONST_29  CAS   CAV  CAR  FAF  180.00   0.0  0
 D04  CONST_30  CAU   CAQ  CAS  FAG  180.00   0.0  0
 D04  CONST_31  CAR   CAV  CAS  FAG  180.00   0.0  0
 D04  CONST_32  SAY   CAV  CAR  CAP  180.00   0.0  0
 D04  CONST_33  SAY   CAV  CAS  CAQ  180.00   0.0  0
 D04  CONST_34  HAH   CAH  CAT  NAN  180.00   0.0  0
 D04  Var_01    CAW   CAL  CAJ  CAI  -55.62  30.0  1
 D04  Var_02    CAW   CAM  CAK  CAI   55.90  30.0  1
 D04  Var_03    CAM   CAK  CAI  CAJ  -54.95  30.0  1
 D04  Var_04    CAL   CAJ  CAI  CAK   54.94  30.0  1
 D04  Var_05    CAR   CAV  SAY  NAA   63.47  30.0  3
 D04  Var_06    HNAA  NAA  SAY  CAV   90.29  30.0  3

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
 D04  chir_01  CAW  CAL  CAM  CAT  negativ

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
 D04  plan-1  CAH  0.020
 D04  plan-1  NAN  0.020
 D04  plan-1  NAO  0.020
 D04  plan-1  CAT  0.020
 D04  plan-1  CAU  0.020
 D04  plan-1  CAW  0.020
 D04  plan-1  NAX  0.020
 D04  plan-1  HAH  0.020
 D04  plan-2  CAP  0.020
 D04  plan-2  CAQ  0.020
 D04  plan-2  CAR  0.020
 D04  plan-2  CAS  0.020
 D04  plan-2  CAU  0.020
 D04  plan-2  CAV  0.020
 D04  plan-2  NAX  0.020
 D04  plan-2  SAY  0.020
 D04  plan-2  FAD  0.020
 D04  plan-2  FAE  0.020
 D04  plan-2  FAF  0.020
 D04  plan-2  FAG  0.020

