# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 22:06:07 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: (11aS)-5,11-dimethyl-1-oxo-2,11a-dihydro-1H-pyrido[4,3-b]carbazol-9-yl benzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=C2c3cc(OC(=O)c4ccccc4)ccc3N=C2C(=C5C=CNC(=O)[C@@H]15)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
 22E  22E  '(11aS)-5,11-dimethyl-1-oxo-2,11a-dihydro-1H-pyrido[4,3-b]carbazol-9-yl benzoate'  ligand  47  29  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_22E
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
 22E  CAA   C  CH3   0  -0.739   4.8415   2.5790   0.5615
 22E  CAB   C  CH3   0  -0.756   1.4434  -1.9630  -1.1390
 22E  OAC   O  O     0  -0.418  -3.3925   0.0812   1.8007
 22E  OAD   O  O     0  -0.426   3.4468  -3.1523   0.5753
 22E  CAE   C  CR16  0  -0.241  -7.7155  -1.4002  -0.2787
 22E  CAF   C  CR16  0  -0.242  -7.2620  -1.4006   1.0347
 22E  CAG   C  CR16  0  -0.240  -6.9112  -0.8945  -1.2917
 22E  CAH   C  C1    0   0.013   6.4355  -1.3618   0.1244
 22E  CAI   C  CR16  0  -0.253  -6.0058  -0.8996   1.3329
 22E  CAJ   C  CR16  0  -0.264  -5.6547  -0.3878  -0.9979
 22E  CAK   C  CR16  0  -0.322  -1.7869   2.4913   0.2396
 22E  CAL   C  C1    0  -0.365   6.0094  -0.1040  -0.0540
 22E  CAM   C  CR16  0  -0.332  -0.5186   3.0227   0.4337
 22E  CAN   C  CR16  0  -0.452  -0.8503   0.3179  -0.3227
 22E  NAO   N  NH1   0  -0.664   5.5587  -2.4149   0.2988
 22E  NAP   N  N     0  -0.497   1.9177   2.5417   0.4123
 22E  CAR   C  C     0   0.583  -3.8595   0.1269   0.6937
 22E  CAS   C  CR6   0   0.376  -1.9345   1.1606  -0.1293
 22E  CAT   C  CR6   0  -0.087  -5.1952  -0.3895   0.3192
 22E  CAU   C  CR6   0  -0.004   4.0389   1.3671   0.1997
 22E  CAV   C  CR6   0   0.062   2.2814  -0.8585  -0.5860
 22E  CAW   C  C     0   0.594   4.2088  -2.2955   0.1854
 22E  CAX   C  CR56  0   0.201   0.5800   2.1968   0.2488
 22E  CAY   C  CR6   0   0.099   4.5885   0.1648  -0.0974
 22E  CAZ   C  CR56  0   0.116   0.4158   0.8515  -0.1410
 22E  CBA   C  CR56  0   0.208   2.6062   1.4670   0.1592
 22E  CBB   C  CR16  0  -0.603   3.7671  -1.0201  -0.5408
 22E  CBC   C  CR56  0   0.118   1.7676   0.3278  -0.2172
 22E  HAA   H  HCH3  0   0.253   5.1279   3.1393  -0.3317
 22E  HAAA  H  HCH3  0   0.254   4.2618   3.2519   1.1902
 22E  HAAB  H  HCH3  0   0.246   5.7542   2.3213   1.0951
 22E  HAB   H  HCH3  0   0.271   0.9449  -2.5174  -0.3425
 22E  HABA  H  HCH3  0   0.257   0.6700  -1.5598  -1.7924
 22E  HABB  H  HCH3  0   0.267   2.0311  -2.6742  -1.7148
 22E  HAF   H  HCR6  0   0.267  -7.8873  -1.7914   1.8263
 22E  HAG   H  HCR6  0   0.268  -7.2620  -0.8958  -2.3150
 22E  HAH   H  H     0   0.308   7.4813  -1.6212   0.1946
 22E  HAI   H  HCR6  0   0.267  -5.6559  -0.9020   2.3563
 22E  HAJ   H  HCR6  0   0.269  -5.0415   0.0007  -1.7991
 22E  HAK   H  HCR6  0   0.275  -2.6637   3.1115   0.3744
 22E  HAL   H  H     0   0.272   6.7346   0.6927  -0.1192
 22E  HAM   H  HCR6  0   0.263  -0.3947   4.0566   0.7281
 22E  HAN   H  HCR6  0   0.270  -1.0131  -0.7159  -0.5973
 22E  HNAO  H  HNH1  0   0.421   5.9135  -3.2736   0.6952
 22E  HBB   H  HCR6  0   0.355   4.0715  -1.2067  -1.5878
 22E  OAQ   O  O2    0  -0.514  -3.2086   0.6636  -0.3499
 22E  HAE   H  HCR6  0   0.270  -8.6954  -1.7946  -0.5137

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
 22E  CAA  CAU   single    1.498  0.020  1.498
 22E  CAB  CAV   single    1.493  0.020  1.493
 22E  OAC  CAR   double    1.202  0.020  1.202
 22E  OAD  CAW   double    1.211  0.020  1.211
 22E  CAE  CAF   aromatic  1.389  0.020  1.389
 22E  CAE  CAG   aromatic  1.389  0.020  1.389
 22E  CAF  CAI   aromatic  1.385  0.020  1.385
 22E  CAG  CAJ   aromatic  1.386  0.020  1.386
 22E  CAH  CAL   double    1.340  0.020  1.340
 22E  CAH  NAO   single    1.381  0.020  1.381
 22E  CAI  CAT   aromatic  1.395  0.020  1.395
 22E  CAJ  CAT   aromatic  1.395  0.020  1.395
 22E  CAK  CAM   aromatic  1.389  0.020  1.389
 22E  CAK  CAS   aromatic  1.389  0.020  1.389
 22E  CAL  CAY   single    1.447  0.020  1.447
 22E  CAM  CAX   aromatic  1.387  0.020  1.387
 22E  CAN  CAS   aromatic  1.387  0.020  1.387
 22E  CAN  CAZ   aromatic  1.386  0.020  1.386
 22E  NAO  CAW   single    1.360  0.020  1.360
 22E  NAP  CAX   single    1.391  0.020  1.391
 22E  NAP  CBA   double    1.301  0.020  1.301
 22E  OAQ  CAR   single    1.342  0.020  1.342
 22E  OAQ  CAS   single    1.385  0.020  1.385
 22E  CAR  CAT   single    1.480  0.020  1.480
 22E  CAU  CAY   double    1.355  0.020  1.355
 22E  CAU  CBA   single    1.437  0.020  1.437
 22E  CAV  CBB   single    1.495  0.020  1.495
 22E  CAV  CBC   double    1.344  0.020  1.344
 22E  CAW  CBB   single    1.533  0.020  1.533
 22E  CAX  CAZ   aromatic  1.410  0.020  1.410
 22E  CAY  CBB   single    1.508  0.020  1.508
 22E  CAZ  CBC   single    1.452  0.020  1.452
 22E  CBA  CBC   single    1.464  0.020  1.464
 22E  CAA  HAA   single    0.970  0.020  1.090
 22E  CAA  HAAA  single    0.970  0.020  1.090
 22E  CAA  HAAB  single    0.970  0.020  1.090
 22E  CAB  HAB   single    0.970  0.020  1.090
 22E  CAB  HABA  single    0.970  0.020  1.090
 22E  CAB  HABB  single    0.970  0.020  1.090
 22E  CAE  HAE   single    0.930  0.020  1.080
 22E  CAF  HAF   single    0.930  0.020  1.080
 22E  CAG  HAG   single    0.930  0.020  1.080
 22E  CAH  HAH   single    0.930  0.020  1.080
 22E  CAI  HAI   single    0.930  0.020  1.080
 22E  CAJ  HAJ   single    0.930  0.020  1.080
 22E  CAK  HAK   single    0.930  0.020  1.080
 22E  CAL  HAL   single    0.930  0.020  1.080
 22E  CAM  HAM   single    0.930  0.020  1.080
 22E  CAN  HAN   single    0.930  0.020  1.080
 22E  NAO  HNAO  single    0.860  0.020  1.020
 22E  CBB  HBB   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
 22E  HAAB  CAA  HAAA  108.06  3.000
 22E  HAAB  CAA  HAA   107.60  3.000
 22E  HAAA  CAA  HAA   107.15  3.000
 22E  HAAB  CAA  CAU   112.10  3.000
 22E  HAAA  CAA  CAU   110.76  3.000
 22E  HAA   CAA  CAU   110.97  3.000
 22E  HABB  CAB  HABA  107.94  3.000
 22E  HABB  CAB  HAB   107.53  3.000
 22E  HABA  CAB  HAB   107.54  3.000
 22E  HABB  CAB  CAV   112.12  3.000
 22E  HABA  CAB  CAV   110.29  3.000
 22E  HAB   CAB  CAV   111.23  3.000
 22E  HAE   CAE  CAG   119.92  3.000
 22E  HAE   CAE  CAF   120.05  3.000
 22E  CAG   CAE  CAF   120.03  3.000
 22E  HAF   CAF  CAI   119.83  3.000
 22E  HAF   CAF  CAE   120.21  3.000
 22E  CAI   CAF  CAE   119.97  3.000
 22E  HAG   CAG  CAJ   119.66  3.000
 22E  HAG   CAG  CAE   120.12  3.000
 22E  CAJ   CAG  CAE   120.23  3.000
 22E  HAH   CAH  NAO   115.05  3.000
 22E  HAH   CAH  CAL   122.83  3.000
 22E  NAO   CAH  CAL   122.04  3.000
 22E  HAI   CAI  CAT   120.04  3.000
 22E  HAI   CAI  CAF   119.76  3.000
 22E  CAT   CAI  CAF   120.20  3.000
 22E  HAJ   CAJ  CAT   120.89  3.000
 22E  HAJ   CAJ  CAG   119.23  3.000
 22E  CAT   CAJ  CAG   119.88  3.000
 22E  HAK   CAK  CAS   119.73  3.000
 22E  HAK   CAK  CAM   120.21  3.000
 22E  CAS   CAK  CAM   120.06  3.000
 22E  HAL   CAL  CAY   121.40  3.000
 22E  HAL   CAL  CAH   119.16  3.000
 22E  CAY   CAL  CAH   119.39  3.000
 22E  HAM   CAM  CAX   120.96  3.000
 22E  HAM   CAM  CAK   120.55  3.000
 22E  CAX   CAM  CAK   118.49  3.000
 22E  HAN   CAN  CAZ   122.59  3.000
 22E  HAN   CAN  CAS   119.89  3.000
 22E  CAZ   CAN  CAS   117.52  3.000
 22E  HNAO  NAO  CAW   117.14  3.000
 22E  HNAO  NAO  CAH   118.34  3.000
 22E  CAW   NAO  CAH   123.54  3.000
 22E  CBA   NAP  CAX   106.33  3.000
 22E  CAT   CAR  OAQ   112.36  3.000
 22E  CAT   CAR  OAC   124.77  3.000
 22E  OAQ   CAR  OAC   122.87  3.000
 22E  OAQ   CAS  CAN   118.61  3.000
 22E  OAQ   CAS  CAK   118.94  3.000
 22E  CAN   CAS  CAK   122.43  3.000
 22E  CAR   CAT  CAJ   122.39  3.000
 22E  CAR   CAT  CAI   117.92  3.000
 22E  CAJ   CAT  CAI   119.69  3.000
 22E  CBA   CAU  CAY   117.38  3.000
 22E  CBA   CAU  CAA   119.00  3.000
 22E  CAY   CAU  CAA   123.61  3.000
 22E  CBC   CAV  CBB   117.83  3.000
 22E  CBC   CAV  CAB   122.68  3.000
 22E  CBB   CAV  CAB   119.28  3.000
 22E  CBB   CAW  NAO   113.50  3.000
 22E  CBB   CAW  OAD   124.05  3.000
 22E  NAO   CAW  OAD   122.38  3.000
 22E  CAZ   CAX  NAP   112.40  3.000
 22E  CAZ   CAX  CAM   120.84  3.000
 22E  NAP   CAX  CAM   126.76  3.000
 22E  CBB   CAY  CAU   122.73  3.000
 22E  CBB   CAY  CAL   113.44  3.000
 22E  CAU   CAY  CAL   123.82  3.000
 22E  CBC   CAZ  CAX   104.49  3.000
 22E  CBC   CAZ  CAN   134.82  3.000
 22E  CAX   CAZ  CAN   120.66  3.000
 22E  CBC   CBA  CAU   121.63  3.000
 22E  CBC   CBA  NAP   112.93  3.000
 22E  CAU   CBA  NAP   125.42  3.000
 22E  HBB   CBB  CAY   105.12  3.000
 22E  HBB   CBB  CAW   103.23  3.000
 22E  CAY   CBB  CAW   110.94  3.000
 22E  HBB   CBB  CAV   105.26  3.000
 22E  CAY   CBB  CAV   117.71  3.000
 22E  CAW   CBB  CAV   112.99  3.000
 22E  CBA   CBC  CAZ   103.84  3.000
 22E  CBA   CBC  CAV   122.57  3.000
 22E  CAZ   CBC  CAV   133.52  3.000
 22E  CAS   OAQ  CAR   117.76  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
 22E  CONST_01  CAT   CAI  CAF  CAE     0.00   0.0  0
 22E  CONST_02  CAT   CAJ  CAG  CAE     0.00   0.0  0
 22E  CONST_03  CAJ   CAG  CAE  CAF     0.00   0.0  0
 22E  CONST_04  CAJ   CAT  CAI  CAF     0.00   0.0  0
 22E  CONST_05  CAI   CAF  CAE  CAG     0.00   0.0  0
 22E  CONST_06  CAI   CAT  CAJ  CAG     0.00   0.0  0
 22E  CONST_07  CAZ   CAX  CAM  CAK     0.00   0.0  0
 22E  CONST_08  CAZ   CAN  CAS  CAK     0.00   0.0  0
 22E  CONST_09  CAN   CAS  CAK  CAM     0.00   0.0  0
 22E  CONST_10  CAN   CAZ  CAX  CAM     0.00   0.0  0
 22E  CONST_11  CAX   CAM  CAK  CAS     0.00   0.0  0
 22E  CONST_12  CAX   CAZ  CAN  CAS     0.00   0.0  0
 22E  CONST_14  CAR   CAT  CAI  CAF   180.00   0.0  0
 22E  CONST_15  CAR   CAT  CAJ  CAG   180.00   0.0  0
 22E  CONST_16  OAQ   CAS  CAK  CAM   180.00   0.0  0
 22E  CONST_17  CAZ   CAN  CAS  OAQ   180.00   0.0  0
 22E  CONST_18  CAH   NAO  CAW  OAD   180.00   0.0  0
 22E  CONST_19  HAI   CAI  CAF  CAE   180.00   0.0  0
 22E  CONST_20  HAJ   CAJ  CAG  CAE   180.00   0.0  0
 22E  CONST_21  HAG   CAG  CAE  CAF   180.00   0.0  0
 22E  CONST_22  HAF   CAF  CAE  CAG   180.00   0.0  0
 22E  CONST_23  HAE   CAE  CAF  CAI   180.00   0.0  0
 22E  CONST_24  HAN   CAN  CAS  CAK   180.00   0.0  0
 22E  CONST_25  HAK   CAK  CAS  CAN   180.00   0.0  0
 22E  CONST_26  HAM   CAM  CAX  NAP     0.00   0.0  0
 22E  CONST_27  HNAO  NAO  CAW  CBB   180.00   0.0  0
 22E  Var_01    CAU   CAY  CAL  CAH   155.68  30.0  1
 22E  Var_02    CAW   NAO  CAH  CAL     6.16  30.0  1
 22E  Var_03    CBA   CAU  CAY  CAL  -177.75  30.0  1
 22E  Var_04    CAY   CAL  CAH  NAO    -1.46  30.0  1
 22E  Var_05    CAY   CAU  CBA  NAP  -179.83  30.0  1
 22E  Var_06    CBB   CAV  CBC  CAZ   179.44  30.0  1
 22E  Var_07    CAI   CAT  CAR  OAC     3.77  30.0  2
 22E  Var_08    CAT   CAR  OAQ  CAS  -178.86  30.0  3
 22E  Var_09    HAA   CAA  CAU  CAY    87.88  30.0  3
 22E  Var_10    HAB   CAB  CAV  CBB   104.24  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
 22E  chir_01  CBB  CAV  CAW  CAY  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
 22E  plan-1  CAE   0.020
 22E  plan-1  CAF   0.020
 22E  plan-1  CAG   0.020
 22E  plan-1  CAI   0.020
 22E  plan-1  CAJ   0.020
 22E  plan-1  CAR   0.020
 22E  plan-1  CAT   0.020
 22E  plan-1  HAF   0.020
 22E  plan-1  HAG   0.020
 22E  plan-1  HAI   0.020
 22E  plan-1  HAJ   0.020
 22E  plan-1  HAE   0.020
 22E  plan-2  CAK   0.020
 22E  plan-2  CAM   0.020
 22E  plan-2  CAN   0.020
 22E  plan-2  NAP   0.020
 22E  plan-2  CAS   0.020
 22E  plan-2  CAU   0.020
 22E  plan-2  CAV   0.020
 22E  plan-2  CAX   0.020
 22E  plan-2  CAZ   0.020
 22E  plan-2  CBA   0.020
 22E  plan-2  CBC   0.020
 22E  plan-2  HAK   0.020
 22E  plan-2  HAM   0.020
 22E  plan-2  HAN   0.020
 22E  plan-2  OAQ   0.020
 22E  plan-3  OAD   0.020
 22E  plan-3  CAH   0.020
 22E  plan-3  NAO   0.020
 22E  plan-3  CAW   0.020
 22E  plan-3  CBB   0.020
 22E  plan-3  HNAO  0.020
 22E  plan-4  OAC   0.020
 22E  plan-4  CAR   0.020
 22E  plan-4  CAT   0.020
 22E  plan-4  OAQ   0.020

