# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 20:19:24 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: 8-methoxy-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc2C(=O)NC(=Nc12)c3ccc(cc3)C(F)(F)F
#
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
 ECZ  ECZ  8-methoxy-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one  ligand  34  23  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ECZ
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
 ECZ  CAA   C  CH3   0  -0.440  -3.9136   3.6081  -0.2263
 ECZ  OAB   O  O2    0  -0.448  -3.0834   2.4641  -0.1583
 ECZ  CAC   C  CR6   0   0.328  -3.6637   1.2617  -0.0784
 ECZ  CAH   C  CR66  0   0.172  -2.7821   0.1534  -0.0063
 ECZ  NAI   N  N     0  -0.444  -1.4348   0.3930  -0.0341
 ECZ  CAD   C  CR16  0  -0.387  -5.0295   1.0408  -0.0614
 ECZ  CAE   C  CR16  0  -0.246  -5.5417  -0.2581   0.0272
 ECZ  CAF   C  CR16  0  -0.311  -4.7040  -1.3458   0.1002
 ECZ  CAG   C  CR66  0  -0.087  -3.3228  -1.1355   0.0831
 ECZ  CAL   C  CR6   0   0.540  -2.4048  -2.2650   0.1762
 ECZ  OAM   O  O     0  -0.450  -2.7316  -3.4337   0.2746
 ECZ  NAK   N  NR16  0  -0.729  -1.0779  -1.8975   0.1573
 ECZ  CAJ   C  CR6   0   0.497  -0.6377  -0.6111   0.0430
 ECZ  CAN   C  CR6   0   0.025   0.8202  -0.3840   0.0098
 ECZ  CAO   C  CR16  0  -0.257   1.3140   0.8704   0.3680
 ECZ  CAP   C  CR16  0  -0.253   2.6723   1.1203   0.3482
 ECZ  CAQ   C  CR6   0  -0.196   3.5591   0.1201  -0.0413
 ECZ  CAT   C  CT    0   1.055   5.0296   0.4009  -0.0178
 ECZ  FAV   F  F     0  -0.312   5.5076   0.3918   1.2353
 ECZ  FAW   F  F     0  -0.301   5.7346  -0.4964  -0.7113
 ECZ  FAU   F  F     0  -0.309   5.3148   1.6057  -0.5269
 ECZ  CAR   C  CR16  0  -0.261   3.0775  -1.1274  -0.4079
 ECZ  CAS   C  CR16  0  -0.285   1.7141  -1.3764  -0.3814
 ECZ  HAA1  H  HCH3  0   0.232  -4.5428   3.6020  -1.1198
 ECZ  HAA2  H  HCH3  0   0.232  -4.5510   3.7013   0.6564
 ECZ  HAA3  H  HCH3  0   0.263  -3.2495   4.4672  -0.2712
 ECZ  HAD   H  HCR6  0   0.294  -5.7262   1.8658  -0.1148
 ECZ  HAE   H  HCR6  0   0.269  -6.6145  -0.3958   0.0381
 ECZ  HAF   H  HCR6  0   0.265  -5.0991  -2.3496   0.1718
 ECZ  HAK   H  HNR6  0   0.433  -0.4091  -2.6477   0.2724
 ECZ  HAO   H  HCR6  0   0.274   0.6274   1.6494   0.6682
 ECZ  HAS   H  HCR6  0   0.272   1.3721  -2.3518  -0.7014
 ECZ  HAP   H  HCR6  0   0.283   3.0295   2.0987   0.6410
 ECZ  HAR   H  HCR6  0   0.281   3.7444  -1.9175  -0.7229

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
 ECZ  CAA  OAB   single    1.415  0.020  1.415
 ECZ  OAB  CAC   single    1.337  0.020  1.337
 ECZ  CAC  CAH   aromatic  1.418  0.020  1.418
 ECZ  CAC  CAD   aromatic  1.384  0.020  1.384
 ECZ  CAH  NAI   single    1.369  0.020  1.369
 ECZ  CAH  CAG   aromatic  1.401  0.020  1.401
 ECZ  NAI  CAJ   double    1.284  0.020  1.284
 ECZ  CAD  CAE   aromatic  1.399  0.020  1.399
 ECZ  CAE  CAF   aromatic  1.375  0.020  1.375
 ECZ  CAF  CAG   aromatic  1.397  0.020  1.397
 ECZ  CAG  CAL   single    1.459  0.020  1.459
 ECZ  CAL  OAM   double    1.217  0.020  1.217
 ECZ  CAL  NAK   single    1.377  0.020  1.377
 ECZ  NAK  CAJ   single    1.364  0.020  1.364
 ECZ  CAJ  CAN   single    1.476  0.020  1.476
 ECZ  CAN  CAO   aromatic  1.395  0.020  1.395
 ECZ  CAN  CAS   aromatic  1.392  0.020  1.392
 ECZ  CAO  CAP   aromatic  1.381  0.020  1.381
 ECZ  CAP  CAQ   aromatic  1.392  0.020  1.392
 ECZ  CAQ  CAT   single    1.497  0.020  1.497
 ECZ  CAQ  CAR   aromatic  1.387  0.020  1.387
 ECZ  CAT  FAV   single    1.341  0.020  1.341
 ECZ  CAT  FAW   single    1.335  0.020  1.335
 ECZ  CAT  FAU   single    1.339  0.020  1.339
 ECZ  CAR  CAS   aromatic  1.386  0.020  1.386
 ECZ  CAA  HAA1  single    0.970  0.020  1.090
 ECZ  CAA  HAA2  single    0.970  0.020  1.090
 ECZ  CAA  HAA3  single    0.970  0.020  1.090
 ECZ  CAD  HAD   single    0.930  0.020  1.080
 ECZ  CAE  HAE   single    0.930  0.020  1.080
 ECZ  CAF  HAF   single    0.930  0.020  1.080
 ECZ  NAK  HAK   single    0.860  0.020  1.020
 ECZ  CAO  HAO   single    0.930  0.020  1.080
 ECZ  CAS  HAS   single    0.930  0.020  1.080
 ECZ  CAP  HAP   single    0.930  0.020  1.080
 ECZ  CAR  HAR   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
 ECZ  HAA3  CAA  HAA2  108.81  3.000
 ECZ  HAA3  CAA  HAA1  108.81  3.000
 ECZ  HAA2  CAA  HAA1  108.97  3.000
 ECZ  HAA3  CAA  OAB   106.41  3.000
 ECZ  HAA2  CAA  OAB   111.86  3.000
 ECZ  HAA1  CAA  OAB   111.88  3.000
 ECZ  CAC   OAB  CAA   118.36  3.000
 ECZ  CAD   CAC  CAH   119.22  3.000
 ECZ  CAD   CAC  OAB   124.93  3.000
 ECZ  CAH   CAC  OAB   115.84  3.000
 ECZ  CAG   CAH  NAI   122.85  3.000
 ECZ  CAG   CAH  CAC   118.85  3.000
 ECZ  NAI   CAH  CAC   118.30  3.000
 ECZ  CAJ   NAI  CAH   118.22  3.000
 ECZ  HAD   CAD  CAE   118.40  3.000
 ECZ  HAD   CAD  CAC   120.91  3.000
 ECZ  CAE   CAD  CAC   120.69  3.000
 ECZ  HAE   CAE  CAF   120.20  3.000
 ECZ  HAE   CAE  CAD   118.82  3.000
 ECZ  CAF   CAE  CAD   120.98  3.000
 ECZ  HAF   CAF  CAG   120.12  3.000
 ECZ  HAF   CAF  CAE   121.03  3.000
 ECZ  CAG   CAF  CAE   118.85  3.000
 ECZ  CAL   CAG  CAF   120.32  3.000
 ECZ  CAL   CAG  CAH   118.28  3.000
 ECZ  CAF   CAG  CAH   121.39  3.000
 ECZ  NAK   CAL  OAM   121.06  3.000
 ECZ  NAK   CAL  CAG   113.51  3.000
 ECZ  OAM   CAL  CAG   125.42  3.000
 ECZ  HAK   NAK  CAJ   119.69  3.000
 ECZ  HAK   NAK  CAL   115.95  3.000
 ECZ  CAJ   NAK  CAL   124.31  3.000
 ECZ  CAN   CAJ  NAK   117.76  3.000
 ECZ  CAN   CAJ  NAI   119.43  3.000
 ECZ  NAK   CAJ  NAI   122.81  3.000
 ECZ  CAS   CAN  CAO   119.08  3.000
 ECZ  CAS   CAN  CAJ   122.08  3.000
 ECZ  CAO   CAN  CAJ   118.84  3.000
 ECZ  HAO   CAO  CAP   119.88  3.000
 ECZ  HAO   CAO  CAN   119.64  3.000
 ECZ  CAP   CAO  CAN   120.48  3.000
 ECZ  HAP   CAP  CAQ   121.00  3.000
 ECZ  HAP   CAP  CAO   118.97  3.000
 ECZ  CAQ   CAP  CAO   120.03  3.000
 ECZ  CAR   CAQ  CAT   120.93  3.000
 ECZ  CAR   CAQ  CAP   119.94  3.000
 ECZ  CAT   CAQ  CAP   119.11  3.000
 ECZ  FAU   CAT  FAW   107.15  3.000
 ECZ  FAU   CAT  FAV   106.59  3.000
 ECZ  FAW   CAT  FAV   107.01  3.000
 ECZ  FAU   CAT  CAQ   111.84  3.000
 ECZ  FAW   CAT  CAQ   112.60  3.000
 ECZ  FAV   CAT  CAQ   111.31  3.000
 ECZ  HAR   CAR  CAS   118.75  3.000
 ECZ  HAR   CAR  CAQ   121.36  3.000
 ECZ  CAS   CAR  CAQ   119.88  3.000
 ECZ  HAS   CAS  CAR   117.85  3.000
 ECZ  HAS   CAS  CAN   121.53  3.000
 ECZ  CAR   CAS  CAN   120.60  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
 ECZ  CONST_01  CAF   CAG  CAH  CAC     0.00   0.0  0
 ECZ  CONST_02  CAF   CAE  CAD  CAC     0.00   0.0  0
 ECZ  CONST_03  CAE   CAD  CAC  CAH     0.00   0.0  0
 ECZ  CONST_04  CAE   CAF  CAG  CAH     0.00   0.0  0
 ECZ  CONST_05  CAG   CAH  CAC  CAD     0.00   0.0  0
 ECZ  CONST_06  CAG   CAF  CAE  CAD     0.00   0.0  0
 ECZ  CONST_07  CAQ   CAP  CAO  CAN     0.00   0.0  0
 ECZ  CONST_08  CAQ   CAR  CAS  CAN     0.00   0.0  0
 ECZ  CONST_09  CAR   CAS  CAN  CAO     0.00   0.0  0
 ECZ  CONST_10  CAR   CAQ  CAP  CAO     0.00   0.0  0
 ECZ  CONST_11  CAS   CAN  CAO  CAP     0.00   0.0  0
 ECZ  CONST_12  CAS   CAR  CAQ  CAP     0.00   0.0  0
 ECZ  CONST_13  CAP   CAO  CAN  CAJ   180.00   0.0  0
 ECZ  CONST_14  CAR   CAS  CAN  CAJ   180.00   0.0  0
 ECZ  CONST_15  NAK   CAJ  NAI  CAH     0.00   0.0  0
 ECZ  CONST_16  CAN   CAJ  NAI  CAH   180.00   0.0  0
 ECZ  CONST_17  CAL   NAK  CAJ  NAI     0.00   0.0  0
 ECZ  CONST_18  CAJ   NAK  CAL  CAG     0.00   0.0  0
 ECZ  CONST_19  CAN   CAJ  NAK  CAL   180.00   0.0  0
 ECZ  CONST_20  NAI   CAH  CAC  OAB     0.00   0.0  0
 ECZ  CONST_21  CAG   CAH  CAC  OAB   180.00   0.0  0
 ECZ  CONST_22  CAE   CAD  CAC  OAB   180.00   0.0  0
 ECZ  CONST_23  CAT   CAQ  CAP  CAO   180.00   0.0  0
 ECZ  CONST_24  CAS   CAR  CAQ  CAT   180.00   0.0  0
 ECZ  CONST_25  CAJ   NAK  CAL  OAM   180.00   0.0  0
 ECZ  CONST_26  HAE   CAE  CAD  CAC   180.00   0.0  0
 ECZ  CONST_27  HAD   CAD  CAC  CAH   180.00   0.0  0
 ECZ  CONST_28  HAF   CAF  CAG  CAH   180.00   0.0  0
 ECZ  CONST_29  HAO   CAO  CAN  CAJ     0.00   0.0  0
 ECZ  CONST_30  HAS   CAS  CAN  CAJ     0.00   0.0  0
 ECZ  CONST_31  HAP   CAP  CAO  CAN   180.00   0.0  0
 ECZ  CONST_32  HAR   CAR  CAS  CAN   180.00   0.0  0
 ECZ  CONST_33  HAK   NAK  CAJ  NAI   180.00   0.0  0
 ECZ  Var_01    CAO   CAN  CAJ  NAI    22.48  30.0  2
 ECZ  Var_02    CAH   CAC  OAB  CAA  -179.70  30.0  2
 ECZ  Var_03    FAV   CAT  CAQ  CAP    75.32  30.0  2
 ECZ  Var_04    HAA1  CAA  OAB  CAC   -62.03  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
 ECZ  plan-1  CAJ  0.020
 ECZ  plan-1  CAN  0.020
 ECZ  plan-1  CAO  0.020
 ECZ  plan-1  CAP  0.020
 ECZ  plan-1  CAQ  0.020
 ECZ  plan-1  CAT  0.020
 ECZ  plan-1  CAR  0.020
 ECZ  plan-1  CAS  0.020
 ECZ  plan-1  HAO  0.020
 ECZ  plan-1  HAS  0.020
 ECZ  plan-1  HAP  0.020
 ECZ  plan-1  HAR  0.020
 ECZ  plan-2  OAB  0.020
 ECZ  plan-2  CAC  0.020
 ECZ  plan-2  CAH  0.020
 ECZ  plan-2  NAI  0.020
 ECZ  plan-2  CAD  0.020
 ECZ  plan-2  CAE  0.020
 ECZ  plan-2  CAF  0.020
 ECZ  plan-2  CAG  0.020
 ECZ  plan-2  CAL  0.020
 ECZ  plan-2  OAM  0.020
 ECZ  plan-2  NAK  0.020
 ECZ  plan-2  CAJ  0.020
 ECZ  plan-2  CAN  0.020
 ECZ  plan-2  HAD  0.020
 ECZ  plan-2  HAE  0.020
 ECZ  plan-2  HAF  0.020
 ECZ  plan-2  HAK  0.020

