# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 14:29:00 2020
#   Inital geometry file: a 122 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCCOc1ccc(cc1)c2nc3cccc4C(=O)NCCn2c34
#
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
 G9F  G9F  'None                     '  ligand  51  27  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G9F
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
 G9F  N11   N  NT    0  -0.408   8.3602  -0.4588  -0.2114
 G9F  N12   N  N     0  -0.470  -2.5349   1.9511  -0.3198
 G9F  N13   N  NR5   0  -0.562  -2.6154  -0.2469   0.0493
 G9F  N14   N  NH1   0  -0.631  -4.3760  -2.6949   0.7111
 G9F  CAA   C  CH3   0  -0.527   8.7316  -0.3058   1.1791
 G9F  CAB   C  CH3   0  -0.518   9.2011  -1.4417  -0.8599
 G9F  CAD   C  CR16  0  -0.262  -6.2135   1.6534  -0.4183
 G9F  CAE   C  CR16  0  -0.312  -6.2811   0.2746  -0.2175
 G9F  CAF   C  CR16  0  -0.336   1.6680   1.9958   0.5581
 G9F  CAG   C  CR16  0  -0.373   1.7799  -0.1401  -0.5501
 G9F  CAH   C  CR16  0  -0.263   0.2917   1.9513   0.5061
 G9F  CAI   C  CR16  0  -0.272   0.3937  -0.1730  -0.5935
 G9F  CAJ   C  CR16  0  -0.333  -4.9954   2.3077  -0.4679
 G9F  CAK   C  CH2   0  -0.484   6.0243   0.3519   0.0232
 G9F  CAL   C  CH2   0  -0.340  -3.2168  -2.1910   1.4085
 G9F  CAM   C  CH2   0  -0.173   4.5890   0.0018  -0.3083
 G9F  CAN   C  CH2   0  -0.259   6.9568  -0.7831  -0.3831
 G9F  CAO   C  CH2   0  -0.311  -2.1829  -1.5572   0.4978
 G9F  OAR   O  O2    0  -0.469   3.7602   1.0645   0.1430
 G9F  CAS   C  C     0   0.505  -5.3427  -1.9815   0.1080
 G9F  CAT   C  CR6   0   0.393   2.4293   0.9444   0.0366
 G9F  CAU   C  CR6   0  -0.029  -0.3731   0.8579  -0.0588
 G9F  CAV   C  CR6   0  -0.077  -5.1466  -0.5111  -0.0318
 G9F  CAW   C  CR5   0   0.455  -1.8335   0.8691  -0.1140
 G9F  CAX   C  CR56  0   0.136  -3.8421   1.5500  -0.2968
 G9F  CAY   C  CR56  0   0.347  -3.9191   0.1622  -0.0702
 G9F  HN14  H  HNH1  0   0.405  -4.5387  -3.6895   0.7567
 G9F  HAA   H  HCH3  0   0.190   8.5721  -1.2195   1.7742
 G9F  HAAA  H  HCH3  0   0.234   9.7880  -0.0440   1.2513
 G9F  HAAB  H  HCH3  0   0.236   8.1664   0.4985   1.6490
 G9F  HAB   H  HCH3  0   0.232   8.9636  -1.4976  -1.9234
 G9F  HABA  H  HCH3  0   0.232  10.2496  -1.1543  -0.7681
 G9F  HABB  H  HCH3  0   0.190   9.0961  -2.4544  -0.4394
 G9F  HAD   H  HCR6  0   0.259  -7.1302   2.2130  -0.5467
 G9F  HAE   H  HCR6  0   0.262  -7.2503  -0.2049  -0.2051
 G9F  HAF   H  HCR6  0   0.269   2.1686   2.8424   1.0103
 G9F  HAG   H  HCR6  0   0.287   2.3297  -0.9634  -0.9843
 G9F  HAH   H  HCR6  0   0.259  -0.2809   2.7710   0.9192
 G9F  HAI   H  HCR6  0   0.271  -0.0788  -1.0158  -1.0801
 G9F  HAJ   H  HCR6  0   0.263  -4.9340   3.3754  -0.6341
 G9F  HAK   H  HCH2  0   0.237   6.3192   1.2648  -0.5008
 G9F  HAKA  H  HCH2  0   0.240   6.0999   0.5493   1.0949
 G9F  HAL   H  HCH2  0   0.269  -3.4986  -1.4934   2.2017
 G9F  HALA  H  HCH2  0   0.295  -2.7504  -3.0451   1.8942
 G9F  HAM   H  HCH2  0   0.228   4.4671  -0.1415  -1.3878
 G9F  HAMA  H  HCH2  0   0.226   4.3018  -0.9337   0.1851
 G9F  HAN   H  HCH2  0   0.230   6.7958  -1.0059  -1.4423
 G9F  HANA  H  HCH2  0   0.190   6.6792  -1.6989   0.1695
 G9F  HAO   H  HCH2  0   0.273  -1.9880  -2.2137  -0.3520
 G9F  HAOA  H  HCH2  0   0.283  -1.2539  -1.4362   1.0531
 G9F  OAC   O  O     0  -0.485  -6.3573  -2.5165  -0.3226

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
 G9F  CAA  N11   single    1.447  0.020  1.447
 G9F  CAB  N11   single    1.447  0.020  1.447
 G9F  N11  CAN   single    1.451  0.020  1.451
 G9F  CAW  N12   aromatic  1.306  0.020  1.306
 G9F  N12  CAX   aromatic  1.368  0.020  1.368
 G9F  CAW  N13   aromatic  1.372  0.020  1.372
 G9F  CAO  N13   single    1.451  0.020  1.451
 G9F  N13  CAY   aromatic  1.372  0.020  1.372
 G9F  CAL  N14   single    1.444  0.020  1.444
 G9F  N14  CAS   single    1.344  0.020  1.344
 G9F  N14  HN14  single    0.860  0.020  1.020
 G9F  CAA  HAA   single    0.970  0.020  1.090
 G9F  CAA  HAAA  single    0.970  0.020  1.090
 G9F  CAA  HAAB  single    0.970  0.020  1.090
 G9F  CAB  HAB   single    0.970  0.020  1.090
 G9F  CAB  HABA  single    0.970  0.020  1.090
 G9F  CAB  HABB  single    0.970  0.020  1.090
 G9F  CAS  OAC   double    1.225  0.020  1.225
 G9F  CAJ  CAD   aromatic  1.384  0.020  1.384
 G9F  CAD  CAE   aromatic  1.395  0.020  1.395
 G9F  CAD  HAD   single    0.930  0.020  1.080
 G9F  CAV  CAE   aromatic  1.392  0.020  1.392
 G9F  CAE  HAE   single    0.930  0.020  1.080
 G9F  CAF  CAT   aromatic  1.399  0.020  1.399
 G9F  CAF  CAH   aromatic  1.378  0.020  1.378
 G9F  CAF  HAF   single    0.930  0.020  1.080
 G9F  CAT  CAG   aromatic  1.394  0.020  1.394
 G9F  CAG  CAI   aromatic  1.387  0.020  1.387
 G9F  CAG  HAG   single    0.930  0.020  1.080
 G9F  CAH  CAU   aromatic  1.399  0.020  1.399
 G9F  CAH  HAH   single    0.930  0.020  1.080
 G9F  CAU  CAI   aromatic  1.392  0.020  1.392
 G9F  CAI  HAI   single    0.930  0.020  1.080
 G9F  CAX  CAJ   aromatic  1.391  0.020  1.391
 G9F  CAJ  HAJ   single    0.930  0.020  1.080
 G9F  CAN  CAK   single    1.524  0.020  1.524
 G9F  CAK  CAM   single    1.514  0.020  1.514
 G9F  CAK  HAK   single    0.970  0.020  1.090
 G9F  CAK  HAKA  single    0.970  0.020  1.090
 G9F  CAL  CAO   single    1.517  0.020  1.517
 G9F  CAL  HAL   single    0.970  0.020  1.090
 G9F  CAL  HALA  single    0.970  0.020  1.090
 G9F  CAM  OAR   single    1.421  0.020  1.421
 G9F  CAM  HAM   single    0.970  0.020  1.090
 G9F  CAM  HAMA  single    0.970  0.020  1.090
 G9F  CAN  HAN   single    0.970  0.020  1.090
 G9F  CAN  HANA  single    0.970  0.020  1.090
 G9F  CAO  HAO   single    0.970  0.020  1.090
 G9F  CAO  HAOA  single    0.970  0.020  1.090
 G9F  OAR  CAT   single    1.341  0.020  1.341
 G9F  CAV  CAS   single    1.490  0.020  1.490
 G9F  CAU  CAW   single    1.462  0.020  1.462
 G9F  CAY  CAV   aromatic  1.401  0.020  1.401
 G9F  CAX  CAY   aromatic  1.408  0.020  1.408

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
 G9F  CAN   N11  CAB   110.94  3.000
 G9F  CAN   N11  CAA   112.68  3.000
 G9F  CAB   N11  CAA   110.69  3.000
 G9F  CAX   N12  CAW   105.53  3.000
 G9F  CAY   N13  CAW   106.77  3.000
 G9F  CAY   N13  CAO   125.42  3.000
 G9F  CAW   N13  CAO   126.97  3.000
 G9F  HN14  N14  CAS   115.31  3.000
 G9F  HN14  N14  CAL   116.86  3.000
 G9F  CAS   N14  CAL   127.51  3.000
 G9F  HAAB  CAA  HAAA  107.26  3.000
 G9F  HAAB  CAA  HAA   107.70  3.000
 G9F  HAAA  CAA  HAA   107.67  3.000
 G9F  HAAB  CAA  N11   111.05  3.000
 G9F  HAAA  CAA  N11   109.72  3.000
 G9F  HAA   CAA  N11   113.21  3.000
 G9F  HABB  CAB  HABA  107.55  3.000
 G9F  HABB  CAB  HAB   107.71  3.000
 G9F  HABA  CAB  HAB   107.74  3.000
 G9F  HABB  CAB  N11   113.45  3.000
 G9F  HABA  CAB  N11   109.99  3.000
 G9F  HAB   CAB  N11   110.19  3.000
 G9F  HAD   CAD  CAJ   119.82  3.000
 G9F  HAD   CAD  CAE   119.16  3.000
 G9F  CAJ   CAD  CAE   121.02  3.000
 G9F  HAE   CAE  CAV   118.58  3.000
 G9F  HAE   CAE  CAD   118.91  3.000
 G9F  CAV   CAE  CAD   122.51  3.000
 G9F  HAF   CAF  CAT   119.46  3.000
 G9F  HAF   CAF  CAH   120.19  3.000
 G9F  CAT   CAF  CAH   120.35  3.000
 G9F  HAG   CAG  CAT   121.66  3.000
 G9F  HAG   CAG  CAI   118.52  3.000
 G9F  CAT   CAG  CAI   119.82  3.000
 G9F  HAH   CAH  CAU   119.66  3.000
 G9F  HAH   CAH  CAF   119.33  3.000
 G9F  CAU   CAH  CAF   121.00  3.000
 G9F  HAI   CAI  CAU   120.62  3.000
 G9F  HAI   CAI  CAG   117.97  3.000
 G9F  CAU   CAI  CAG   121.40  3.000
 G9F  HAJ   CAJ  CAX   120.62  3.000
 G9F  HAJ   CAJ  CAD   121.47  3.000
 G9F  CAX   CAJ  CAD   117.91  3.000
 G9F  HAKA  CAK  HAK   107.50  3.000
 G9F  HAKA  CAK  CAN   110.72  3.000
 G9F  HAK   CAK  CAN   109.21  3.000
 G9F  HAKA  CAK  CAM   108.79  3.000
 G9F  HAK   CAK  CAM   110.11  3.000
 G9F  CAN   CAK  CAM   110.46  3.000
 G9F  HALA  CAL  HAL   106.72  3.000
 G9F  HALA  CAL  CAO   107.69  3.000
 G9F  HAL   CAL  CAO   110.17  3.000
 G9F  HALA  CAL  N14   106.62  3.000
 G9F  HAL   CAL  N14   111.49  3.000
 G9F  CAO   CAL  N14   113.78  3.000
 G9F  HAMA  CAM  HAM   107.62  3.000
 G9F  HAMA  CAM  OAR   110.03  3.000
 G9F  HAM   CAM  OAR   110.22  3.000
 G9F  HAMA  CAM  CAK   110.32  3.000
 G9F  HAM   CAM  CAK   110.57  3.000
 G9F  OAR   CAM  CAK   108.09  3.000
 G9F  HANA  CAN  HAN   106.16  3.000
 G9F  HANA  CAN  CAK   109.28  3.000
 G9F  HAN   CAN  CAK   108.64  3.000
 G9F  HANA  CAN  N11   111.66  3.000
 G9F  HAN   CAN  N11   107.61  3.000
 G9F  CAK   CAN  N11   113.20  3.000
 G9F  HAOA  CAO  HAO   108.16  3.000
 G9F  HAOA  CAO  CAL   108.77  3.000
 G9F  HAO   CAO  CAL   109.75  3.000
 G9F  HAOA  CAO  N13   108.15  3.000
 G9F  HAO   CAO  N13   110.84  3.000
 G9F  CAL   CAO  N13   111.09  3.000
 G9F  CAT   OAR  CAM   119.13  3.000
 G9F  CAV   CAS  OAC   120.46  3.000
 G9F  CAV   CAS  N14   118.11  3.000
 G9F  OAC   CAS  N14   121.43  3.000
 G9F  OAR   CAT  CAG   124.46  3.000
 G9F  OAR   CAT  CAF   116.32  3.000
 G9F  CAG   CAT  CAF   119.23  3.000
 G9F  CAW   CAU  CAI   122.80  3.000
 G9F  CAW   CAU  CAH   118.96  3.000
 G9F  CAI   CAU  CAH   118.19  3.000
 G9F  CAY   CAV  CAS   126.32  3.000
 G9F  CAY   CAV  CAE   116.05  3.000
 G9F  CAS   CAV  CAE   117.52  3.000
 G9F  CAU   CAW  N13   123.96  3.000
 G9F  CAU   CAW  N12   123.30  3.000
 G9F  N13   CAW  N12   112.74  3.000
 G9F  CAY   CAX  CAJ   120.76  3.000
 G9F  CAY   CAX  N12   110.12  3.000
 G9F  CAJ   CAX  N12   129.12  3.000
 G9F  CAX   CAY  CAV   121.74  3.000
 G9F  CAX   CAY  N13   104.83  3.000
 G9F  CAV   CAY  N13   133.42  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
 G9F  CONST_03  CAD  CAJ  CAX  N12   180.00   0.0  0
 G9F  CONST_04  CAX  N12  CAW  N13     0.00   0.0  0
 G9F  CONST_07  CAY  CAX  CAJ  CAD     0.00   0.0  0
 G9F  CONST_08  CAX  CAJ  CAD  CAE     0.00   0.0  0
 G9F  CONST_09  CAI  CAG  CAT  CAF     0.00   0.0  0
 G9F  CONST_10  CAI  CAU  CAH  CAF     0.00   0.0  0
 G9F  CONST_11  CAW  CAU  CAH  CAF   180.00   0.0  0
 G9F  CONST_12  CAH  CAF  CAT  CAG     0.00   0.0  0
 G9F  CONST_13  CAH  CAU  CAI  CAG     0.00   0.0  0
 G9F  CONST_14  CAW  CAU  CAI  CAG   180.00   0.0  0
 G9F  CONST_15  CAV  CAE  CAD  CAJ     0.00   0.0  0
 G9F  CONST_16  CAW  N12  CAX  CAJ   180.00   0.0  0
 G9F  CONST_17  CAU  CAH  CAF  CAT     0.00   0.0  0
 G9F  CONST_18  CAU  CAI  CAG  CAT     0.00   0.0  0
 G9F  CONST_19  CAX  N12  CAW  CAU   180.00   0.0  0
 G9F  CONST_20  CAY  CAX  N12  CAW     0.00   0.0  0
 G9F  CONST_21  OAR  CAT  CAF  CAH   180.00   0.0  0
 G9F  CONST_22  OAR  CAT  CAG  CAI   180.00   0.0  0
 G9F  CONST_23  HAJ  CAJ  CAX  N12     0.00   0.0  0
 G9F  CONST_24  HAG  CAG  CAT  CAF   180.00   0.0  0
 G9F  CONST_25  HAF  CAF  CAT  CAG   180.00   0.0  0
 G9F  CONST_26  HAI  CAI  CAU  CAH   180.00   0.0  0
 G9F  CONST_27  HAH  CAH  CAU  CAI   180.00   0.0  0
 G9F  CONST_28  HAE  CAE  CAD  CAJ   180.00   0.0  0
 G9F  CONST_29  HAD  CAD  CAE  CAV   180.00   0.0  0
 G9F  Var_01    HAM  CAM  OAR  CAT    63.27  30.0  2
 G9F  Var_02    CAM  CAK  CAN  N11   174.39  30.0  3
 G9F  Var_03    CAK  CAN  N11  CAA    67.12  30.0  3
 G9F  Var_04    OAR  CAM  CAK  CAN   177.49  30.0  3
 G9F  Var_05    HAB  CAB  N11  CAA  -175.85  30.0  3
 G9F  Var_06    HAA  CAA  N11  CAB   -64.05  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
 G9F  plan-1  CAF   0.020
 G9F  plan-1  CAG   0.020
 G9F  plan-1  CAH   0.020
 G9F  plan-1  CAI   0.020
 G9F  plan-1  OAR   0.020
 G9F  plan-1  CAT   0.020
 G9F  plan-1  CAU   0.020
 G9F  plan-1  CAW   0.020
 G9F  plan-1  HAF   0.020
 G9F  plan-1  HAG   0.020
 G9F  plan-1  HAH   0.020
 G9F  plan-1  HAI   0.020
 G9F  plan-2  N12   0.020
 G9F  plan-2  N13   0.020
 G9F  plan-2  CAD   0.020
 G9F  plan-2  CAE   0.020
 G9F  plan-2  CAJ   0.020
 G9F  plan-2  CAO   0.020
 G9F  plan-2  CAS   0.020
 G9F  plan-2  CAU   0.020
 G9F  plan-2  CAV   0.020
 G9F  plan-2  CAW   0.020
 G9F  plan-2  CAX   0.020
 G9F  plan-2  CAY   0.020
 G9F  plan-2  HAD   0.020
 G9F  plan-2  HAE   0.020
 G9F  plan-2  HAJ   0.020
 G9F  plan-3  N14   0.020
 G9F  plan-3  CAL   0.020
 G9F  plan-3  CAS   0.020
 G9F  plan-3  CAV   0.020
 G9F  plan-3  HN14  0.020
 G9F  plan-3  OAC   0.020

