# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 03:03:08 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: 7-[(3S,4R)-4-(3-chlorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1cccc(c1)C(=O)[C@H]2CNC[C@@H]2c3ccc4C(=O)NC=Nc4c3
#
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
 NVX  NVX  7-[(3S,4R)-4-(3-chlorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one  ligand  41  25  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_NVX
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
 NVX  CAK   C   CR16  0  -0.404  -2.3765   0.3156  -1.2431
 NVX  CAV   C   CR66  0   0.282  -3.4907  -0.5023  -1.0171
 NVX  NAO   N   N     0  -0.459  -4.0375  -1.1809  -2.0849
 NVX  CAI   C   CR16  0   0.144  -5.0557  -1.9183  -1.8394
 NVX  NAP   N   NR16  0  -0.660  -5.6235  -2.0736  -0.6172
 NVX  CAU   C   CR6   0   0.556  -5.1695  -1.4509   0.5255
 NVX  OAB   O   O     0  -0.454  -5.7142  -1.6209   1.6016
 NVX  CAW   C   CR66  0  -0.131  -4.0091  -0.6040   0.2831
 NVX  CAH   C   CR16  0  -0.259  -3.4090   0.1068   1.3274
 NVX  CAG   C   CR16  0  -0.323  -2.3150   0.9026   1.0834
 NVX  CAT   C   CR6   0   0.221  -1.7824   1.0182  -0.2133
 NVX  CAY   C   CH1   0  -0.374  -0.5908   1.8903  -0.4774
 NVX  CAM   C   CH2   0  -0.293  -0.7555   3.3690  -0.0782
 NVX  NAN   N   NH1   0  -0.571   0.5940   3.8923   0.0029
 NVX  CAL   C   CH2   0  -0.302   1.3722   2.8433   0.6357
 NVX  CAX   C   CH1   0  -0.440   0.6726   1.4781   0.2945
 NVX  CAQ   C   C     0   0.413   1.5891   0.5608  -0.4755
 NVX  OAA   O   O     0  -0.381   1.4586   0.3624  -1.6638
 NVX  CAS   C   CR6   0  -0.017   2.7140  -0.0858   0.2687
 NVX  CAJ   C   CR16  0  -0.223   3.5945  -0.8981  -0.4468
 NVX  CAR   C   CR6   0  -0.024   4.6464  -1.5067   0.2098
 NVX  CL    CL  CL    0  -0.119   5.7361  -2.5133  -0.6851
 NVX  CAE   C   CR16  0  -0.206   4.8501  -1.3277   1.5714
 NVX  CAD   C   CR16  0  -0.243   3.9744  -0.5191   2.2780
 NVX  CAF   C   CR16  0  -0.280   2.9116   0.0986   1.6353
 NVX  HAK   H   HCR6  0   0.258  -1.9872   0.3862  -2.2516
 NVX  HAI   H   HCR6  0   0.299  -5.5277  -2.4764  -2.6387
 NVX  HAP   H   HNR6  0   0.432  -6.4302  -2.6786  -0.5362
 NVX  HAH   H   HCR6  0   0.267  -3.8093   0.0265   2.3293
 NVX  HAG   H   HCR6  0   0.259  -1.8619   1.4434   1.9051
 NVX  HAY   H   HCH1  0   0.272  -0.3768   1.8628  -1.5482
 NVX  HAM1  H   HCH2  0   0.259  -1.3552   3.9301  -0.7946
 NVX  HAM2  H   HCH2  0   0.229  -1.2413   3.4555   0.8992
 NVX  HAX   H   HCH1  0   0.296   0.3931   0.9798   1.2263
 NVX  HAN   H   HNH1  0   0.355   0.9418   4.0461  -0.9356
 NVX  HAL1  H   HCH2  0   0.255   2.4123   2.8922   0.3118
 NVX  HAL2  H   HCH2  0   0.246   1.3680   2.9773   1.7195
 NVX  HAJ   H   HCR6  0   0.284   3.4530  -1.0502  -1.5082
 NVX  HAF   H   HCR6  0   0.267   2.2445   0.7178   2.2187
 NVX  HAE   H   HCR6  0   0.290   5.6778  -1.8110   2.0721
 NVX  HAD   H   HCR6  0   0.279   4.1232  -0.3718   3.3389

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
 NVX  CAK  CAV   aromatic  1.401  0.020  1.401
 NVX  CAK  CAT   aromatic  1.381  0.020  1.381
 NVX  CAV  NAO   single    1.378  0.020  1.378
 NVX  CAV  CAW   aromatic  1.403  0.020  1.403
 NVX  NAO  CAI   double    1.281  0.020  1.281
 NVX  CAI  NAP   single    1.357  0.020  1.357
 NVX  NAP  CAU   single    1.378  0.020  1.378
 NVX  CAU  OAB   double    1.218  0.020  1.218
 NVX  CAU  CAW   single    1.457  0.020  1.457
 NVX  CAW  CAH   aromatic  1.399  0.020  1.399
 NVX  CAH  CAG   aromatic  1.375  0.020  1.375
 NVX  CAG  CAT   aromatic  1.407  0.020  1.407
 NVX  CAT  CAY   single    1.500  0.020  1.500
 NVX  CAY  CAM   single    1.540  0.020  1.540
 NVX  CAY  CAX   single    1.537  0.020  1.537
 NVX  CAM  NAN   single    1.450  0.020  1.450
 NVX  NAN  CAL   single    1.451  0.020  1.451
 NVX  CAL  CAX   single    1.572  0.020  1.572
 NVX  CAX  CAQ   single    1.508  0.020  1.508
 NVX  CAQ  OAA   double    1.212  0.020  1.212
 NVX  CAQ  CAS   single    1.496  0.020  1.496
 NVX  CAS  CAJ   aromatic  1.395  0.020  1.395
 NVX  CAS  CAF   aromatic  1.393  0.020  1.393
 NVX  CAJ  CAR   aromatic  1.381  0.020  1.381
 NVX  CAR  CL    single    1.733  0.020  1.733
 NVX  CAR  CAE   aromatic  1.388  0.020  1.388
 NVX  CAE  CAD   aromatic  1.386  0.020  1.386
 NVX  CAD  CAF   aromatic  1.387  0.020  1.387
 NVX  CAK  HAK   single    0.930  0.020  1.080
 NVX  CAI  HAI   single    0.930  0.020  1.080
 NVX  NAP  HAP   single    0.860  0.020  1.020
 NVX  CAH  HAH   single    0.930  0.020  1.080
 NVX  CAG  HAG   single    0.930  0.020  1.080
 NVX  CAY  HAY   single    0.970  0.020  1.090
 NVX  CAM  HAM1  single    0.970  0.020  1.090
 NVX  CAM  HAM2  single    0.970  0.020  1.090
 NVX  CAX  HAX   single    0.970  0.020  1.090
 NVX  NAN  HAN   single    0.890  0.020  1.040
 NVX  CAL  HAL1  single    0.970  0.020  1.090
 NVX  CAL  HAL2  single    0.970  0.020  1.090
 NVX  CAJ  HAJ   single    0.930  0.020  1.080
 NVX  CAF  HAF   single    0.930  0.020  1.080
 NVX  CAE  HAE   single    0.930  0.020  1.080
 NVX  CAD  HAD   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
 NVX  HAK   CAK  CAT   120.43  3.000
 NVX  HAK   CAK  CAV   118.31  3.000
 NVX  CAT   CAK  CAV   121.27  3.000
 NVX  CAW   CAV  NAO   122.38  3.000
 NVX  CAW   CAV  CAK   119.06  3.000
 NVX  NAO   CAV  CAK   118.57  3.000
 NVX  CAI   NAO  CAV   116.77  3.000
 NVX  HAI   CAI  NAP   115.06  3.000
 NVX  HAI   CAI  NAO   120.11  3.000
 NVX  NAP   CAI  NAO   124.83  3.000
 NVX  HAP   NAP  CAU   117.81  3.000
 NVX  HAP   NAP  CAI   118.31  3.000
 NVX  CAU   NAP  CAI   123.87  3.000
 NVX  CAW   CAU  OAB   125.76  3.000
 NVX  CAW   CAU  NAP   112.77  3.000
 NVX  OAB   CAU  NAP   121.47  3.000
 NVX  CAH   CAW  CAU   120.86  3.000
 NVX  CAH   CAW  CAV   119.77  3.000
 NVX  CAU   CAW  CAV   119.38  3.000
 NVX  HAH   CAH  CAG   120.12  3.000
 NVX  HAH   CAH  CAW   119.67  3.000
 NVX  CAG   CAH  CAW   120.21  3.000
 NVX  HAG   CAG  CAT   120.00  3.000
 NVX  HAG   CAG  CAH   119.17  3.000
 NVX  CAT   CAG  CAH   120.83  3.000
 NVX  CAY   CAT  CAG   120.72  3.000
 NVX  CAY   CAT  CAK   120.41  3.000
 NVX  CAG   CAT  CAK   118.87  3.000
 NVX  HAY   CAY  CAX   108.94  3.000
 NVX  HAY   CAY  CAM   107.41  3.000
 NVX  CAX   CAY  CAM   102.43  3.000
 NVX  HAY   CAY  CAT   108.28  3.000
 NVX  CAX   CAY  CAT   114.12  3.000
 NVX  CAM   CAY  CAT   115.31  3.000
 NVX  HAM2  CAM  HAM1  107.58  3.000
 NVX  HAM2  CAM  NAN   109.54  3.000
 NVX  HAM1  CAM  NAN   111.29  3.000
 NVX  HAM2  CAM  CAY   110.77  3.000
 NVX  HAM1  CAM  CAY   112.51  3.000
 NVX  NAN   CAM  CAY   105.16  3.000
 NVX  HAN   NAN  CAL   109.25  3.000
 NVX  HAN   NAN  CAM   108.82  3.000
 NVX  CAL   NAN  CAM   105.23  3.000
 NVX  HAL2  CAL  HAL1  107.03  3.000
 NVX  HAL2  CAL  CAX   108.68  3.000
 NVX  HAL1  CAL  CAX   113.52  3.000
 NVX  HAL2  CAL  NAN   109.99  3.000
 NVX  HAL1  CAL  NAN   110.46  3.000
 NVX  CAX   CAL  NAN   107.13  3.000
 NVX  HAX   CAX  CAQ   108.26  3.000
 NVX  HAX   CAX  CAL   108.96  3.000
 NVX  CAQ   CAX  CAL   111.64  3.000
 NVX  HAX   CAX  CAY   109.90  3.000
 NVX  CAQ   CAX  CAY   113.97  3.000
 NVX  CAL   CAX  CAY   104.00  3.000
 NVX  CAS   CAQ  OAA   119.88  3.000
 NVX  CAS   CAQ  CAX   117.77  3.000
 NVX  OAA   CAQ  CAX   122.33  3.000
 NVX  CAF   CAS  CAJ   119.38  3.000
 NVX  CAF   CAS  CAQ   122.52  3.000
 NVX  CAJ   CAS  CAQ   118.11  3.000
 NVX  HAJ   CAJ  CAR   120.28  3.000
 NVX  HAJ   CAJ  CAS   120.16  3.000
 NVX  CAR   CAJ  CAS   119.56  3.000
 NVX  CAE   CAR  CL    119.29  3.000
 NVX  CAE   CAR  CAJ   121.41  3.000
 NVX  CL    CAR  CAJ   119.31  3.000
 NVX  HAE   CAE  CAD   120.56  3.000
 NVX  HAE   CAE  CAR   120.58  3.000
 NVX  CAD   CAE  CAR   118.86  3.000
 NVX  HAD   CAD  CAF   119.96  3.000
 NVX  HAD   CAD  CAE   119.53  3.000
 NVX  CAF   CAD  CAE   120.51  3.000
 NVX  HAF   CAF  CAD   118.54  3.000
 NVX  HAF   CAF  CAS   121.18  3.000
 NVX  CAD   CAF  CAS   120.28  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
 NVX  CONST_01  CAH  CAW  CAV  CAK     0.00   0.0  0
 NVX  CONST_02  CAH  CAG  CAT  CAK     0.00   0.0  0
 NVX  CONST_03  CAG  CAT  CAK  CAV     0.00   0.0  0
 NVX  CONST_04  CAG  CAH  CAW  CAV     0.00   0.0  0
 NVX  CONST_05  CAT  CAK  CAV  CAW     0.00   0.0  0
 NVX  CONST_06  CAT  CAG  CAH  CAW     0.00   0.0  0
 NVX  CONST_07  CAE  CAR  CAJ  CAS     0.00   0.0  0
 NVX  CONST_08  CAE  CAD  CAF  CAS     0.00   0.0  0
 NVX  CONST_09  CAD  CAF  CAS  CAJ     0.00   0.0  0
 NVX  CONST_10  CAD  CAE  CAR  CAJ     0.00   0.0  0
 NVX  CONST_11  CAF  CAS  CAJ  CAR     0.00   0.0  0
 NVX  CONST_12  CAF  CAD  CAE  CAR     0.00   0.0  0
 NVX  CONST_13  CAY  CAT  CAK  CAV   180.00   0.0  0
 NVX  CONST_14  CAY  CAT  CAG  CAH   180.00   0.0  0
 NVX  CONST_15  NAP  CAI  NAO  CAV     0.00   0.0  0
 NVX  CONST_16  CAU  NAP  CAI  NAO     0.00   0.0  0
 NVX  CONST_17  CAW  CAU  NAP  CAI     0.00   0.0  0
 NVX  CONST_18  CAR  CAJ  CAS  CAQ   180.00   0.0  0
 NVX  CONST_19  CAD  CAF  CAS  CAQ   180.00   0.0  0
 NVX  CONST_20  CL   CAR  CAJ  CAS   180.00   0.0  0
 NVX  CONST_21  CAD  CAE  CAR  CL    180.00   0.0  0
 NVX  CONST_22  OAB  CAU  NAP  CAI   180.00   0.0  0
 NVX  CONST_23  HAG  CAG  CAT  CAK   180.00   0.0  0
 NVX  CONST_24  HAH  CAH  CAW  CAV   180.00   0.0  0
 NVX  CONST_25  HAK  CAK  CAV  NAO     0.00   0.0  0
 NVX  CONST_26  HAD  CAD  CAF  CAS   180.00   0.0  0
 NVX  CONST_27  HAF  CAF  CAS  CAJ   180.00   0.0  0
 NVX  CONST_28  HAE  CAE  CAR  CAJ   180.00   0.0  0
 NVX  CONST_29  HAJ  CAJ  CAR  CAE   180.00   0.0  0
 NVX  CONST_30  HAI  CAI  NAO  CAV   180.00   0.0  0
 NVX  CONST_31  HAP  NAP  CAI  NAO   180.00   0.0  0
 NVX  Var_01    CAL  NAN  CAM  CAY   -40.63  30.0  1
 NVX  Var_02    CAX  CAL  NAN  CAM    27.55  30.0  1
 NVX  Var_03    CAJ  CAS  CAQ  CAX  -177.76  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
 NVX  chir_01  CAY  CAT  CAM  CAX  negativ
 NVX  chir_02  CAX  CAY  CAL  CAQ  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
 NVX  plan-1  CAQ  0.020
 NVX  plan-1  CAS  0.020
 NVX  plan-1  CAJ  0.020
 NVX  plan-1  CAR  0.020
 NVX  plan-1  CL   0.020
 NVX  plan-1  CAE  0.020
 NVX  plan-1  CAD  0.020
 NVX  plan-1  CAF  0.020
 NVX  plan-1  HAJ  0.020
 NVX  plan-1  HAF  0.020
 NVX  plan-1  HAE  0.020
 NVX  plan-1  HAD  0.020
 NVX  plan-2  CAK  0.020
 NVX  plan-2  CAV  0.020
 NVX  plan-2  NAO  0.020
 NVX  plan-2  CAI  0.020
 NVX  plan-2  NAP  0.020
 NVX  plan-2  CAU  0.020
 NVX  plan-2  OAB  0.020
 NVX  plan-2  CAW  0.020
 NVX  plan-2  CAH  0.020
 NVX  plan-2  CAG  0.020
 NVX  plan-2  CAT  0.020
 NVX  plan-2  CAY  0.020
 NVX  plan-2  HAK  0.020
 NVX  plan-2  HAI  0.020
 NVX  plan-2  HAP  0.020
 NVX  plan-2  HAH  0.020
 NVX  plan-2  HAG  0.020
 NVX  plan-3  CAX  0.020
 NVX  plan-3  CAQ  0.020
 NVX  plan-3  OAA  0.020
 NVX  plan-3  CAS  0.020

