# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 01:24:02 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: 7-[(3S,4R)-4-(3-iodanylphenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Ic1cccc(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
 NVV  NVV  7-[(3S,4R)-4-(3-iodanylphenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one  ligand  41  25  .  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_NVV
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
 NVV  CAK   C  CR16  0  -0.403  -3.7024  -0.8713   0.7140
 NVV  CAV   C  CR66  0   0.282  -4.5785   0.2211   0.7756
 NVV  NAO   N  N     0  -0.459  -5.4738   0.2920   1.8210
 NVV  CAI   C  CR16  0   0.143  -6.2551   1.3071   1.8449
 NVV  NAP   N  NR16  0  -0.660  -6.2619   2.3015   0.9217
 NVV  CAU   C  CR6   0   0.556  -5.4185   2.3435  -0.1670
 NVV  OAB   O  O     0  -0.454  -5.4606   3.2574  -0.9711
 NVV  CAW   C  CR66  0  -0.130  -4.5136   1.2034  -0.2237
 NVV  CAH   C  CR16  0  -0.262  -3.5826   1.0806  -1.2599
 NVV  CAG   C  CR16  0  -0.309  -2.7347   0.0001  -1.3020
 NVV  CAT   C  CR6   0   0.202  -2.7845  -0.9957  -0.3090
 NVV  CAY   C  CH1   0  -0.350  -1.8584  -2.1771  -0.3620
 NVV  CAM   C  CH2   0  -0.269  -2.0785  -3.0695  -1.5976
 NVV  NAN   N  NH1   0  -0.596  -0.7576  -3.6127  -1.8464
 NVV  CAL   C  CH2   0  -0.288   0.1336  -2.4768  -1.7366
 NVV  CAQ   C  C     0   0.424   0.4494  -2.2899   0.7363
 NVV  CAX   C  CH1   0  -0.439  -0.3610  -1.7916  -0.4412
 NVV  OAA   O  O     0  -0.376   0.0256  -3.1198   1.5092
 NVV  CAS   C  CR6   0  -0.004   1.8391  -1.7607   0.9145
 NVV  CAF   C  CR16  0  -0.261   2.6360  -2.3090   1.9199
 NVV  CAD   C  CR16  0  -0.232   3.9259  -1.8507   2.1196
 NVV  CAE   C  CR16  0  -0.222   4.4462  -0.8382   1.3231
 NVV  CAR   C  CR6   0  -0.205   3.6516  -0.2950   0.3249
 NVV  CAJ   C  CR16  0  -0.261   2.3575  -0.7444   0.1124
 NVV  ILA   I  I     0   0.070   4.4214   1.2401  -0.8895
 NVV  HAD   H  HCR6  0   0.277   4.5395  -2.2809   2.8996
 NVV  HAE   H  HCR6  0   0.289   5.4558  -0.4882   1.4884
 NVV  HAF   H  HCR6  0   0.272   2.2438  -3.0984   2.5460
 NVV  HAG   H  HCR6  0   0.258  -2.0224  -0.0779  -2.1146
 NVV  HAH   H  HCR6  0   0.268  -3.5321   1.8400  -2.0287
 NVV  HAI   H  HCR6  0   0.299  -6.9778   1.4182   2.6434
 NVV  HAP   H  HNR6  0   0.433  -6.9179   3.0627   1.0403
 NVV  HAJ   H  HCR6  0   0.282   1.7605  -0.2976  -0.6697
 NVV  HAK   H  HCR6  0   0.260  -3.7616  -1.6205   1.4943
 NVV  HAL1  H  HCH2  0   0.248   1.1773  -2.7950  -1.6971
 NVV  HAL2  H  HCH2  0   0.227   0.0413  -1.7624  -2.5677
 NVV  HAX   H  HCH1  0   0.297  -0.2412  -0.7102  -0.5189
 NVV  HAN   H  HNH1  0   0.359  -0.6947  -4.0489  -2.7573
 NVV  HAM1  H  HCH2  0   0.247  -2.8077  -3.8574  -1.4036
 NVV  HAM2  H  HCH2  0   0.209  -2.4606  -2.4699  -2.4368
 NVV  HAY   H  HCH1  0   0.278  -2.0193  -2.7832   0.5298

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
 NVV  CAD  CAE   aromatic  1.389  0.020  1.389
 NVV  CAD  CAF   aromatic  1.383  0.020  1.383
 NVV  CAE  CAR   aromatic  1.387  0.020  1.387
 NVV  CAF  CAS   aromatic  1.395  0.020  1.395
 NVV  CAG  CAH   aromatic  1.374  0.020  1.374
 NVV  CAG  CAT   aromatic  1.407  0.020  1.407
 NVV  CAH  CAW   aromatic  1.398  0.020  1.398
 NVV  CAI  NAO   double    1.281  0.020  1.281
 NVV  CAI  NAP   single    1.357  0.020  1.357
 NVV  CAJ  CAR   aromatic  1.386  0.020  1.386
 NVV  CAJ  CAS   aromatic  1.395  0.020  1.395
 NVV  CAK  CAT   aromatic  1.380  0.020  1.380
 NVV  CAK  CAV   aromatic  1.402  0.020  1.402
 NVV  CAL  CAX   single    1.547  0.020  1.547
 NVV  CAL  NAN   single    1.448  0.020  1.448
 NVV  CAM  CAY   single    1.540  0.020  1.540
 NVV  CAM  NAN   single    1.450  0.020  1.450
 NVV  CAQ  CAS   single    1.498  0.020  1.498
 NVV  CAQ  CAX   single    1.514  0.020  1.514
 NVV  CAQ  OAA   double    1.211  0.020  1.211
 NVV  CAR  ILA   single    2.103  0.020  2.103
 NVV  CAT  CAY   single    1.502  0.020  1.502
 NVV  CAU  CAW   single    1.457  0.020  1.457
 NVV  CAU  NAP   single    1.378  0.020  1.378
 NVV  CAU  OAB   double    1.218  0.020  1.218
 NVV  CAV  CAW   aromatic  1.403  0.020  1.403
 NVV  CAV  NAO   single    1.378  0.020  1.378
 NVV  CAX  CAY   single    1.548  0.020  1.548
 NVV  CAD  HAD   single    0.930  0.020  1.080
 NVV  CAE  HAE   single    0.930  0.020  1.080
 NVV  CAF  HAF   single    0.930  0.020  1.080
 NVV  CAG  HAG   single    0.930  0.020  1.080
 NVV  CAH  HAH   single    0.930  0.020  1.080
 NVV  CAI  HAI   single    0.930  0.020  1.080
 NVV  NAP  HAP   single    0.860  0.020  1.020
 NVV  CAJ  HAJ   single    0.930  0.020  1.080
 NVV  CAK  HAK   single    0.930  0.020  1.080
 NVV  CAL  HAL1  single    0.970  0.020  1.090
 NVV  CAL  HAL2  single    0.970  0.020  1.090
 NVV  CAX  HAX   single    0.970  0.020  1.090
 NVV  NAN  HAN   single    0.890  0.020  1.040
 NVV  CAM  HAM1  single    0.970  0.020  1.090
 NVV  CAM  HAM2  single    0.970  0.020  1.090
 NVV  CAY  HAY   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
 NVV  HAK   CAK  CAT   120.53  3.000
 NVV  HAK   CAK  CAV   118.24  3.000
 NVV  CAT   CAK  CAV   121.23  3.000
 NVV  CAW   CAV  NAO   122.31  3.000
 NVV  NAO   CAV  CAK   118.65  3.000
 NVV  CAW   CAV  CAK   119.05  3.000
 NVV  CAI   NAO  CAV   116.81  3.000
 NVV  HAI   CAI  NAP   115.03  3.000
 NVV  HAI   CAI  NAO   120.14  3.000
 NVV  NAP   CAI  NAO   124.82  3.000
 NVV  HAP   NAP  CAU   117.81  3.000
 NVV  HAP   NAP  CAI   118.35  3.000
 NVV  CAU   NAP  CAI   123.84  3.000
 NVV  CAW   CAU  OAB   125.66  3.000
 NVV  OAB   CAU  NAP   121.56  3.000
 NVV  CAW   CAU  NAP   112.78  3.000
 NVV  CAH   CAW  CAU   120.74  3.000
 NVV  CAU   CAW  CAV   119.44  3.000
 NVV  CAH   CAW  CAV   119.81  3.000
 NVV  HAH   CAH  CAG   120.09  3.000
 NVV  HAH   CAH  CAW   119.74  3.000
 NVV  CAG   CAH  CAW   120.17  3.000
 NVV  HAG   CAG  CAT   120.10  3.000
 NVV  HAG   CAG  CAH   119.03  3.000
 NVV  CAT   CAG  CAH   120.86  3.000
 NVV  CAY   CAT  CAG   120.66  3.000
 NVV  CAY   CAT  CAK   120.47  3.000
 NVV  CAG   CAT  CAK   118.87  3.000
 NVV  HAY   CAY  CAX   108.85  3.000
 NVV  HAY   CAY  CAM   108.25  3.000
 NVV  CAX   CAY  CAM   103.98  3.000
 NVV  HAY   CAY  CAT   108.50  3.000
 NVV  CAX   CAY  CAT   113.72  3.000
 NVV  CAM   CAY  CAT   113.32  3.000
 NVV  HAM2  CAM  HAM1  107.29  3.000
 NVV  HAM2  CAM  NAN   112.94  3.000
 NVV  HAM1  CAM  NAN   111.65  3.000
 NVV  HAM2  CAM  CAY   110.24  3.000
 NVV  HAM1  CAM  CAY   111.80  3.000
 NVV  NAN   CAM  CAY   102.98  3.000
 NVV  HAN   NAN  CAL   111.60  3.000
 NVV  HAN   NAN  CAM   111.88  3.000
 NVV  CAL   NAN  CAM   104.71  3.000
 NVV  HAL2  CAL  HAL1  107.27  3.000
 NVV  HAL2  CAL  CAX   108.56  3.000
 NVV  HAL1  CAL  CAX   113.86  3.000
 NVV  HAL2  CAL  NAN   113.61  3.000
 NVV  HAL1  CAL  NAN   111.26  3.000
 NVV  CAX   CAL  NAN   102.37  3.000
 NVV  CAS   CAQ  OAA   119.41  3.000
 NVV  OAA   CAQ  CAX   122.33  3.000
 NVV  CAS   CAQ  CAX   118.23  3.000
 NVV  HAX   CAX  CAQ   108.84  3.000
 NVV  HAX   CAX  CAL   110.15  3.000
 NVV  CAQ   CAX  CAL   109.54  3.000
 NVV  HAX   CAX  CAY   110.90  3.000
 NVV  CAQ   CAX  CAY   113.33  3.000
 NVV  CAL   CAX  CAY   103.99  3.000
 NVV  CAJ   CAS  CAF   119.24  3.000
 NVV  CAJ   CAS  CAQ   122.28  3.000
 NVV  CAF   CAS  CAQ   118.48  3.000
 NVV  HAF   CAF  CAD   119.77  3.000
 NVV  HAF   CAF  CAS   119.80  3.000
 NVV  CAD   CAF  CAS   120.43  3.000
 NVV  HAD   CAD  CAE   119.39  3.000
 NVV  HAD   CAD  CAF   120.09  3.000
 NVV  CAE   CAD  CAF   120.52  3.000
 NVV  HAE   CAE  CAR   121.22  3.000
 NVV  HAE   CAE  CAD   119.86  3.000
 NVV  CAR   CAE  CAD   118.92  3.000
 NVV  ILA   CAR  CAJ   119.32  3.000
 NVV  ILA   CAR  CAE   119.46  3.000
 NVV  CAJ   CAR  CAE   121.22  3.000
 NVV  HAJ   CAJ  CAR   119.52  3.000
 NVV  HAJ   CAJ  CAS   120.81  3.000
 NVV  CAR   CAJ  CAS   119.67  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
 NVV  CONST_01  CAH  CAG  CAT  CAK     0.00   0.0  0
 NVV  CONST_02  CAH  CAW  CAV  CAK     0.00   0.0  0
 NVV  CONST_03  CAG  CAT  CAK  CAV     0.00   0.0  0
 NVV  CONST_04  CAG  CAH  CAW  CAV     0.00   0.0  0
 NVV  CONST_05  CAT  CAG  CAH  CAW     0.00   0.0  0
 NVV  CONST_06  CAT  CAK  CAV  CAW     0.00   0.0  0
 NVV  CONST_07  CAE  CAD  CAF  CAS     0.00   0.0  0
 NVV  CONST_08  CAE  CAR  CAJ  CAS     0.00   0.0  0
 NVV  CONST_09  CAR  CAE  CAD  CAF     0.00   0.0  0
 NVV  CONST_10  CAR  CAJ  CAS  CAF     0.00   0.0  0
 NVV  CONST_11  CAJ  CAR  CAE  CAD     0.00   0.0  0
 NVV  CONST_12  CAJ  CAS  CAF  CAD     0.00   0.0  0
 NVV  CONST_13  CAY  CAT  CAK  CAV   180.00   0.0  0
 NVV  CONST_14  CAY  CAT  CAG  CAH   180.00   0.0  0
 NVV  CONST_15  NAP  CAI  NAO  CAV     0.00   0.0  0
 NVV  CONST_16  CAU  NAP  CAI  NAO     0.00   0.0  0
 NVV  CONST_17  CAW  CAU  NAP  CAI     0.00   0.0  0
 NVV  CONST_18  CAD  CAF  CAS  CAQ   180.00   0.0  0
 NVV  CONST_19  CAR  CAJ  CAS  CAQ   180.00   0.0  0
 NVV  CONST_20  ILA  CAR  CAJ  CAS   180.00   0.0  0
 NVV  CONST_21  ILA  CAR  CAE  CAD   180.00   0.0  0
 NVV  CONST_22  OAB  CAU  NAP  CAI   180.00   0.0  0
 NVV  CONST_23  HAG  CAG  CAT  CAK   180.00   0.0  0
 NVV  CONST_24  HAH  CAH  CAW  CAV   180.00   0.0  0
 NVV  CONST_25  HAK  CAK  CAV  NAO     0.00   0.0  0
 NVV  CONST_26  HAD  CAD  CAF  CAS   180.00   0.0  0
 NVV  CONST_27  HAE  CAE  CAD  CAF   180.00   0.0  0
 NVV  CONST_28  HAJ  CAJ  CAS  CAF   180.00   0.0  0
 NVV  CONST_29  HAF  CAF  CAD  CAE   180.00   0.0  0
 NVV  CONST_30  HAI  CAI  NAO  CAV   180.00   0.0  0
 NVV  CONST_31  HAP  NAP  CAI  NAO   180.00   0.0  0
 NVV  Var_01    CAL  NAN  CAM  CAY   -45.52  30.0  1
 NVV  Var_02    CAX  CAL  NAN  CAM    46.07  30.0  1
 NVV  Var_03    CAF  CAS  CAQ  CAX  -173.96  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
 NVV  chir_01  CAY  CAM  CAT  CAX  positiv
 NVV  chir_02  CAX  CAY  CAQ  CAL  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
 NVV  plan-1  CAQ  0.020
 NVV  plan-1  CAS  0.020
 NVV  plan-1  CAF  0.020
 NVV  plan-1  CAD  0.020
 NVV  plan-1  CAE  0.020
 NVV  plan-1  CAR  0.020
 NVV  plan-1  CAJ  0.020
 NVV  plan-1  ILA  0.020
 NVV  plan-1  HAD  0.020
 NVV  plan-1  HAE  0.020
 NVV  plan-1  HAF  0.020
 NVV  plan-1  HAJ  0.020
 NVV  plan-2  CAK  0.020
 NVV  plan-2  CAV  0.020
 NVV  plan-2  NAO  0.020
 NVV  plan-2  CAI  0.020
 NVV  plan-2  NAP  0.020
 NVV  plan-2  CAU  0.020
 NVV  plan-2  OAB  0.020
 NVV  plan-2  CAW  0.020
 NVV  plan-2  CAH  0.020
 NVV  plan-2  CAG  0.020
 NVV  plan-2  CAT  0.020
 NVV  plan-2  CAY  0.020
 NVV  plan-2  HAG  0.020
 NVV  plan-2  HAH  0.020
 NVV  plan-2  HAI  0.020
 NVV  plan-2  HAP  0.020
 NVV  plan-2  HAK  0.020
 NVV  plan-3  CAQ  0.020
 NVV  plan-3  CAX  0.020
 NVV  plan-3  OAA  0.020
 NVV  plan-3  CAS  0.020

