# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 17:49:15 2020
#   Inital geometry file: a 147 line input string
#   Ligand name: N-(3-chlorophenyl)-N-methyl-2-oxo-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]-2H-indole-5-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(c1cccc(Cl)c1)[S](=O)(=O)C2=CC3=C(Cc4[nH]c(C)c(C)c4C)C(=O)N=C3C=C2
#
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
 AM8  AM8  N-(3-chlorophenyl)-N-methyl-2-oxo-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]-2H-indole-5-sulfonamide  ligand  53  31  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_AM8
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
 AM8  CAA   C   CH3   0  -0.750   6.2541  -0.7196  -0.8072
 AM8  CAC   C   CR5   0  -0.010   4.8012  -0.6082  -0.4910
 AM8  CAD   C   CR5   0   0.070   4.2333  -0.3518   0.7220
 AM8  CAE   C   CH3   0  -0.741   4.9916  -0.2117   1.9872
 AM8  CAF   C   CR5   0   0.432   3.7440  -0.8042  -1.4300
 AM8  CAG   C   CH3   0  -0.748   3.8676  -1.0994  -2.8694
 AM8  NAH   N   NR15  0  -0.632   2.5965  -0.6849  -0.8172
 AM8  CAI   C   CR5   0   0.205   2.7762  -0.3593   0.5497
 AM8  CAJ   C   CH2   0  -0.426   1.7783  -0.7923   1.5882
 AM8  CAK   C   CR5   0  -0.227   1.7288   0.6172   1.1707
 AM8  CAL   C   CR56  0   0.159   0.6823   1.2182   0.3256
 AM8  CAM   C   CR16  0  -0.382  -0.2502   0.6969  -0.5309
 AM8  CAN   C   CR5   0   0.431   2.2026   1.8004   2.0253
 AM8  OAO   O   O     0  -0.489   2.9732   1.6793   2.9696
 AM8  NAP   N   N     0  -0.568   1.6277   2.9321   1.5930
 AM8  CAQ   C   CR56  0   0.247   0.7338   2.6030   0.6275
 AM8  CAR   C   CR16  0  -0.341  -0.1412   3.4708  -0.0342
 AM8  CAS   C   CR16  0  -0.236  -1.0706   2.9540  -0.9194
 AM8  CAT   C   CR6   0  -0.239  -1.1372   1.5816  -1.1620
 AM8  SAU   S   S     0   1.349  -2.4361   0.9259  -2.1304
 AM8  OAV   O   OS    0  -0.652  -2.9763   1.9698  -2.9854
 AM8  OAW   O   OS    0  -0.644  -1.9975  -0.3300  -2.7150
 AM8  NAX   N   N     0  -0.634  -3.6651   0.5375  -1.0441
 AM8  CBE   C   CH3   0  -0.557  -4.3328   1.6854  -0.4308
 AM8  CAY   C   CR6   0   0.247  -3.3628  -0.5581  -0.1866
 AM8  CAZ   C   CR16  0  -0.200  -3.5734  -1.8477  -0.6622
 AM8  CBA   C   CR6   0  -0.047  -3.2662  -2.9225   0.1542
 AM8  CLBM  CL  CL    0  -0.125  -3.5265  -4.5302  -0.4391
 AM8  CBB   C   CR16  0  -0.210  -2.7662  -2.7439   1.4353
 AM8  CBC   C   CR16  0  -0.263  -2.5752  -1.4517   1.9008
 AM8  CBD   C   CR16  0  -0.239  -2.8657  -0.3591   1.0976
 AM8  HAA1  H   HCH3  0   0.264   6.6790  -1.6387  -0.3991
 AM8  HAA2  H   HCH3  0   0.261   6.4279  -0.7280  -1.8819
 AM8  HAA3  H   HCH3  0   0.263   6.8141   0.1161  -0.3893
 AM8  HAE1  H   HCH3  0   0.276   5.2385   0.8311   2.1849
 AM8  HAE2  H   HCH3  0   0.260   4.4335  -0.5750   2.8461
 AM8  HAE3  H   HCH3  0   0.259   5.9248  -0.7690   1.9166
 AM8  HAG1  H   HCH3  0   0.290   4.5298  -1.9520  -3.0175
 AM8  HAG2  H   HCH3  0   0.286   2.9056  -1.3102  -3.3299
 AM8  HAG3  H   HCH3  0   0.295   4.3221  -0.2476  -3.3779
 AM8  HNAH  H   HNR5  0   0.437   1.7030  -0.7611  -1.2807
 AM8  HAJ1  H   HCH2  0   0.304   0.9877  -1.4590   1.2656
 AM8  HAJ2  H   HCH2  0   0.308   2.1940  -1.0167   2.5630
 AM8  HAM   H   HCR6  0   0.278  -0.3334  -0.3693  -0.7084
 AM8  HAR   H   HCR6  0   0.254  -0.1098   4.5344   0.1618
 AM8  HAS   H   HCR6  0   0.279  -1.7527   3.6279  -1.4208
 AM8  HBE1  H   HCH3  0   0.240  -3.6676   2.3117   0.1706
 AM8  HBE2  H   HCH3  0   0.276  -4.7918   2.2986  -1.2008
 AM8  HBE3  H   HCH3  0   0.276  -5.1241   1.3075   0.2122
 AM8  HAZ   H   HCR6  0   0.285  -3.9787  -2.0021  -1.6520
 AM8  HBB   H   HCR6  0   0.283  -2.5354  -3.5955   2.0605
 AM8  HBC   H   HCR6  0   0.274  -2.1875  -1.2961   2.8984
 AM8  HBD   H   HCR6  0   0.274  -2.6959   0.6413   1.4732

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
 AM8  CBE   NAX   single    1.463  0.020  1.463
 AM8  NAX   CAY   single    1.424  0.020  1.424
 AM8  NAX   SAU   single    1.686  0.020  1.686
 AM8  OAW   SAU   double    1.453  0.020  1.453
 AM8  CAZ   CAY   aromatic  1.391  0.020  1.391
 AM8  CAZ   CBA   aromatic  1.384  0.020  1.384
 AM8  CLBM  CBA   single    1.733  0.020  1.733
 AM8  CAY   CBD   aromatic  1.391  0.020  1.391
 AM8  CAS   CAR   double    1.384  0.020  1.384
 AM8  CAS   CAT   single    1.395  0.020  1.395
 AM8  CBA   CBB   aromatic  1.387  0.020  1.387
 AM8  SAU   CAT   single    1.748  0.020  1.748
 AM8  SAU   OAV   double    1.454  0.020  1.454
 AM8  CAR   CAQ   single    1.399  0.020  1.399
 AM8  CAT   CAM   double    1.403  0.020  1.403
 AM8  CBD   CBC   aromatic  1.387  0.020  1.387
 AM8  CBB   CBC   aromatic  1.387  0.020  1.387
 AM8  CAQ   NAP   double    1.356  0.020  1.356
 AM8  CAQ   CAL   single    1.418  0.020  1.418
 AM8  CAM   CAL   single    1.369  0.020  1.369
 AM8  NAP   CAN   single    1.341  0.020  1.341
 AM8  CAL   CAK   double    1.473  0.020  1.473
 AM8  CAN   CAK   single    1.535  0.020  1.535
 AM8  CAN   OAO   double    1.225  0.020  1.225
 AM8  CAK   CAJ   single    1.471  0.020  1.471
 AM8  CAJ   CAI   single    1.504  0.020  1.504
 AM8  CAI   NAH   aromatic  1.417  0.020  1.417
 AM8  CAI   CAD   aromatic  1.467  0.020  1.467
 AM8  CAE   CAD   single    1.482  0.020  1.482
 AM8  NAH   CAF   aromatic  1.306  0.020  1.306
 AM8  CAD   CAC   aromatic  1.364  0.020  1.364
 AM8  CAF   CAC   aromatic  1.428  0.020  1.428
 AM8  CAF   CAG   single    1.475  0.020  1.475
 AM8  CAC   CAA   single    1.491  0.020  1.491
 AM8  CAA   HAA1  single    0.970  0.020  1.090
 AM8  CAA   HAA2  single    0.970  0.020  1.090
 AM8  CAA   HAA3  single    0.970  0.020  1.090
 AM8  CAE   HAE1  single    0.970  0.020  1.090
 AM8  CAE   HAE2  single    0.970  0.020  1.090
 AM8  CAE   HAE3  single    0.970  0.020  1.090
 AM8  CAG   HAG1  single    0.970  0.020  1.090
 AM8  CAG   HAG2  single    0.970  0.020  1.090
 AM8  CAG   HAG3  single    0.970  0.020  1.090
 AM8  NAH   HNAH  single    0.860  0.020  1.020
 AM8  CAJ   HAJ1  single    0.970  0.020  1.090
 AM8  CAJ   HAJ2  single    0.970  0.020  1.090
 AM8  CAM   HAM   single    0.930  0.020  1.080
 AM8  CAR   HAR   single    0.930  0.020  1.080
 AM8  CAS   HAS   single    0.930  0.020  1.080
 AM8  CBE   HBE1  single    0.970  0.020  1.090
 AM8  CBE   HBE2  single    0.970  0.020  1.090
 AM8  CBE   HBE3  single    0.970  0.020  1.090
 AM8  CAZ   HAZ   single    0.930  0.020  1.080
 AM8  CBB   HBB   single    0.930  0.020  1.080
 AM8  CBC   HBC   single    0.930  0.020  1.080
 AM8  CBD   HBD   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
 AM8  HAA3  CAA  HAA2  107.61  3.000
 AM8  HAA3  CAA  HAA1  107.60  3.000
 AM8  HAA2  CAA  HAA1  107.48  3.000
 AM8  HAA3  CAA  CAC   111.24  3.000
 AM8  HAA2  CAA  CAC   111.44  3.000
 AM8  HAA1  CAA  CAC   111.28  3.000
 AM8  CAF   CAC  CAD   107.61  3.000
 AM8  CAF   CAC  CAA   124.88  3.000
 AM8  CAD   CAC  CAA   127.48  3.000
 AM8  CAI   CAD  CAE   127.52  3.000
 AM8  CAE   CAD  CAC   124.34  3.000
 AM8  CAI   CAD  CAC   107.95  3.000
 AM8  HAE3  CAE  HAE2  108.67  3.000
 AM8  HAE3  CAE  HAE1  107.90  3.000
 AM8  HAE2  CAE  HAE1  107.03  3.000
 AM8  HAE3  CAE  CAD   109.56  3.000
 AM8  HAE2  CAE  CAD   112.36  3.000
 AM8  HAE1  CAE  CAD   111.19  3.000
 AM8  NAH   CAF  CAG   123.36  3.000
 AM8  CAG   CAF  CAC   127.41  3.000
 AM8  NAH   CAF  CAC   109.23  3.000
 AM8  HAG3  CAG  HAG2  108.82  3.000
 AM8  HAG3  CAG  HAG1  107.12  3.000
 AM8  HAG2  CAG  HAG1  109.17  3.000
 AM8  HAG3  CAG  CAF   109.48  3.000
 AM8  HAG2  CAG  CAF   112.22  3.000
 AM8  HAG1  CAG  CAF   109.89  3.000
 AM8  HNAH  NAH  CAI   124.94  3.000
 AM8  HNAH  NAH  CAF   123.73  3.000
 AM8  CAI   NAH  CAF   111.24  3.000
 AM8  CAJ   CAI  NAH   121.06  3.000
 AM8  NAH   CAI  CAD   103.92  3.000
 AM8  CAJ   CAI  CAD   125.41  3.000
 AM8  HAJ2  CAJ  HAJ1  114.87  3.000
 AM8  HAJ2  CAJ  CAK   117.83  3.000
 AM8  HAJ1  CAJ  CAK   118.73  3.000
 AM8  HAJ2  CAJ  CAI   115.24  3.000
 AM8  HAJ1  CAJ  CAI   117.12  3.000
 AM8  CAK   CAJ  CAI    63.29  3.000
 AM8  CAN   CAK  CAL   102.96  3.000
 AM8  CAN   CAK  CAJ   124.78  3.000
 AM8  CAL   CAK  CAJ   125.28  3.000
 AM8  CAQ   CAL  CAM   121.98  3.000
 AM8  CAM   CAL  CAK   133.41  3.000
 AM8  CAQ   CAL  CAK   104.50  3.000
 AM8  HAM   CAM  CAT   119.87  3.000
 AM8  HAM   CAM  CAL   121.95  3.000
 AM8  CAT   CAM  CAL   118.15  3.000
 AM8  NAP   CAN  OAO   127.00  3.000
 AM8  OAO   CAN  CAK   123.18  3.000
 AM8  NAP   CAN  CAK   109.80  3.000
 AM8  CAQ   NAP  CAN   107.90  3.000
 AM8  CAR   CAQ  NAP   126.76  3.000
 AM8  NAP   CAQ  CAL   114.36  3.000
 AM8  CAR   CAQ  CAL   118.84  3.000
 AM8  HAR   CAR  CAS   120.17  3.000
 AM8  HAR   CAR  CAQ   120.40  3.000
 AM8  CAS   CAR  CAQ   119.41  3.000
 AM8  HAS   CAS  CAT   120.13  3.000
 AM8  HAS   CAS  CAR   119.16  3.000
 AM8  CAT   CAS  CAR   120.71  3.000
 AM8  SAU   CAT  CAS   120.06  3.000
 AM8  SAU   CAT  CAM   118.85  3.000
 AM8  CAS   CAT  CAM   120.80  3.000
 AM8  NAX   SAU  OAW   106.28  3.000
 AM8  OAW   SAU  OAV   119.75  3.000
 AM8  NAX   SAU  OAV   105.88  3.000
 AM8  OAV   SAU  CAT   109.43  3.000
 AM8  OAW   SAU  CAT   108.84  3.000
 AM8  NAX   SAU  CAT   105.74  3.000
 AM8  CAY   NAX  CBE   116.63  3.000
 AM8  CAY   NAX  SAU   114.25  3.000
 AM8  CBE   NAX  SAU   114.98  3.000
 AM8  HBE3  CBE  HBE2  107.93  3.000
 AM8  HBE3  CBE  HBE1  108.45  3.000
 AM8  HBE2  CBE  HBE1  108.88  3.000
 AM8  HBE3  CBE  NAX   107.90  3.000
 AM8  HBE2  CBE  NAX   109.80  3.000
 AM8  HBE1  CBE  NAX   113.72  3.000
 AM8  CBD   CAY  CAZ   120.16  3.000
 AM8  CBD   CAY  NAX   121.45  3.000
 AM8  CAZ   CAY  NAX   118.39  3.000
 AM8  HAZ   CAZ  CBA   120.83  3.000
 AM8  HAZ   CAZ  CAY   120.17  3.000
 AM8  CBA   CAZ  CAY   119.00  3.000
 AM8  CBB   CBA  CLBM  119.33  3.000
 AM8  CBB   CBA  CAZ   121.66  3.000
 AM8  CLBM  CBA  CAZ   119.01  3.000
 AM8  HBB   CBB  CBC   120.69  3.000
 AM8  HBB   CBB  CBA   120.64  3.000
 AM8  CBC   CBB  CBA   118.67  3.000
 AM8  HBC   CBC  CBD   119.73  3.000
 AM8  HBC   CBC  CBB   119.54  3.000
 AM8  CBD   CBC  CBB   120.72  3.000
 AM8  HBD   CBD  CBC   119.64  3.000
 AM8  HBD   CBD  CAY   120.58  3.000
 AM8  CBC   CBD  CAY   119.78  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
 AM8  CONST_01  NAH   CAI  CAD  CAC     0.00   0.0  0
 AM8  CONST_02  CAI   NAH  CAF  CAC     0.00   0.0  0
 AM8  CONST_03  CAF   NAH  CAI  CAD     0.00   0.0  0
 AM8  CONST_04  NAH   CAF  CAC  CAD     0.00   0.0  0
 AM8  CONST_05  CAI   CAD  CAC  CAF     0.00   0.0  0
 AM8  CONST_06  CBB   CBA  CAZ  CAY     0.00   0.0  0
 AM8  CONST_07  CBB   CBC  CBD  CAY     0.00   0.0  0
 AM8  CONST_08  CBC   CBD  CAY  CAZ     0.00   0.0  0
 AM8  CONST_09  CBC   CBB  CBA  CAZ     0.00   0.0  0
 AM8  CONST_10  CBD   CAY  CAZ  CBA     0.00   0.0  0
 AM8  CONST_11  CBD   CBC  CBB  CBA     0.00   0.0  0
 AM8  CONST_12  CAI   CAD  CAC  CAA   180.00   0.0  0
 AM8  CONST_13  NAH   CAF  CAC  CAA   180.00   0.0  0
 AM8  CONST_15  CAG   CAF  CAC  CAD   180.00   0.0  0
 AM8  CONST_16  NAH   CAI  CAD  CAE   180.00   0.0  0
 AM8  CONST_17  CAF   CAC  CAD  CAE   180.00   0.0  0
 AM8  CONST_19  CAI   NAH  CAF  CAG   180.00   0.0  0
 AM8  CONST_20  CBA   CAZ  CAY  NAX   180.00   0.0  0
 AM8  CONST_21  CBC   CBD  CAY  NAX   180.00   0.0  0
 AM8  CONST_22  CLBM  CBA  CAZ  CAY   180.00   0.0  0
 AM8  CONST_23  CBC   CBB  CBA  CLBM  180.00   0.0  0
 AM8  CONST_24  HNAH  NAH  CAF  CAC   180.00   0.0  0
 AM8  CONST_25  HBC   CBC  CBD  CAY   180.00   0.0  0
 AM8  CONST_26  HBD   CBD  CAY  CAZ   180.00   0.0  0
 AM8  CONST_27  HBB   CBB  CBA  CAZ   180.00   0.0  0
 AM8  CONST_28  HAZ   CAZ  CBA  CBB   180.00   0.0  0
 AM8  Var_01    CAK   CAJ  CAI  CAD   116.27  30.0  2
 AM8  Var_02    CAL   CAK  CAJ  CAI   107.35  30.0  3
 AM8  Var_03    NAX   SAU  CAT  CAM    82.84  30.0  1
 AM8  Var_04    CAY   NAX  SAU  CAT   -69.03  30.0  3
 AM8  Var_05    HAE1  CAE  CAD  CAC    93.21  30.0  2
 AM8  Var_06    HAG1  CAG  CAF  CAC    52.00  30.0  2
 AM8  Var_07    HAA1  CAA  CAC  CAD    71.64  30.0  2
 AM8  Var_08    HBE1  CBE  NAX  CAY    75.86  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
 AM8  plan-1  CAA   0.020
 AM8  plan-1  CAC   0.020
 AM8  plan-1  CAD   0.020
 AM8  plan-1  CAE   0.020
 AM8  plan-1  CAF   0.020
 AM8  plan-1  CAG   0.020
 AM8  plan-1  NAH   0.020
 AM8  plan-1  CAI   0.020
 AM8  plan-1  CAJ   0.020
 AM8  plan-1  HNAH  0.020
 AM8  plan-2  NAX   0.020
 AM8  plan-2  CAY   0.020
 AM8  plan-2  CAZ   0.020
 AM8  plan-2  CBA   0.020
 AM8  plan-2  CLBM  0.020
 AM8  plan-2  CBB   0.020
 AM8  plan-2  CBC   0.020
 AM8  plan-2  CBD   0.020
 AM8  plan-2  HAZ   0.020
 AM8  plan-2  HBB   0.020
 AM8  plan-2  HBC   0.020
 AM8  plan-2  HBD   0.020
 AM8  plan-3  CAJ   0.020
 AM8  plan-3  CAK   0.020
 AM8  plan-3  CAL   0.020
 AM8  plan-3  CAM   0.020
 AM8  plan-3  CAN   0.020
 AM8  plan-3  OAO   0.020
 AM8  plan-3  NAP   0.020
 AM8  plan-3  CAQ   0.020
 AM8  plan-3  CAR   0.020
 AM8  plan-3  CAS   0.020
 AM8  plan-3  CAT   0.020
 AM8  plan-3  SAU   0.020
 AM8  plan-3  HAM   0.020
 AM8  plan-3  HAR   0.020
 AM8  plan-3  HAS   0.020
 AM8  plan-4  SAU   0.020
 AM8  plan-4  NAX   0.020
 AM8  plan-4  CBE   0.020
 AM8  plan-4  CAY   0.020

