# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 12:14:20 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: N-{2-[(4S)-6-chloro-2-methyl-4-phenylquinazolin-3(4H)-yl]ethyl}furan-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=Nc2ccc(Cl)cc2[C@@H](N1CCNC(=O)c3occc3)c4ccccc4
#
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
 WPE  WPE  N-{2-[(4S)-6-chloro-2-methyl-4-phenylquinazolin-3(4H)-yl]ethyl}furan-2-carboxamide  ligand  48  28  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WPE
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
 WPE  CAD   C   CR16  0  -0.320   1.5046  -1.6158   2.0730
 WPE  CAA   C   CR16  0  -0.240   1.9587  -2.7566   2.7253
 WPE  CAB   C   CR16  0  -0.265   2.6272  -3.7412   2.0133
 WPE  CAC   C   CR16  0  -0.237   2.8418  -3.5806   0.6482
 WPE  CAF   C   CR16  0  -0.300   2.3925  -2.4402   0.0013
 WPE  CAE   C   CR6   0   0.187   1.7189  -1.4481   0.7108
 WPE  CAK   C   CR16  0  -0.251   1.2398  -0.1885   0.0144
 WPE  CAJ   C   CR66  0   0.103   2.3982   0.6556  -0.4423
 WPE  CAI   C   CR16  0  -0.254   3.1716   1.3394   0.4834
 WPE  CAH   C   CR6   0  -0.052   4.2756   2.0548   0.0528
 WPE  CL    CL  CL    0  -0.136   5.2453   2.9081   1.2112
 WPE  CAR   C   CR16  0  -0.218   4.6190   2.0953  -1.2919
 WPE  CAS   C   CR16  0  -0.328   3.8327   1.4207  -2.2080
 WPE  CAT   C   CR66  0   0.185   2.7075   0.6974  -1.8017
 WPE  NAU   N   N     0  -0.517   1.9299   0.0768  -2.7638
 WPE  CAV   C   CR6   0   0.457   0.8034  -0.4395  -2.3957
 WPE  CAW   C   CH3   0  -0.774  -0.0771  -1.0077  -3.4663
 WPE  NAL   N   NR6   0  -0.464   0.3695  -0.5024  -1.1134
 WPE  CAM   C   CH2   0  -0.373  -0.9648  -0.9307  -0.7483
 WPE  CAN   C   CH2   0  -0.235  -1.9050   0.2625  -0.6128
 WPE  NAO   N   NH1   0  -0.660  -3.1985  -0.1870  -0.1520
 WPE  CAP   C   C     0   0.499  -4.1702   0.6763   0.1808
 WPE  OAQ   O   O     0  -0.488  -4.0381   1.8922   0.1249
 WPE  CAY   C   CR5   0   0.228  -5.4413   0.0937   0.6340
 WPE  CAX   C   CR15  0  -0.323  -6.5878   0.7014   1.0356
 WPE  CBA   C   CR15  0  -0.332  -7.4946  -0.3436   1.3645
 WPE  CBB   C   CR15  0   0.017  -6.8286  -1.5025   1.1359
 WPE  OAZ   O   O     0  -0.411  -5.5854  -1.2490   0.6942
 WPE  HAD   H   HCR6  0   0.257   0.9764  -0.8504   2.6300
 WPE  HAA   H   HCR6  0   0.258   1.7837  -2.8765   3.7866
 WPE  HAB   H   HCR6  0   0.259   2.9805  -4.6321   2.5160
 WPE  HAC   H   HCR6  0   0.259   3.3629  -4.3466   0.0887
 WPE  HAF   H   HCR6  0   0.257   2.5756  -2.3257  -1.0608
 WPE  HAK   H   HCR6  0   0.290   0.6527   0.3882   0.7384
 WPE  HAI   H   HCR6  0   0.273   2.9193   1.3041   1.5365
 WPE  HAR   H   HCR6  0   0.277   5.4870   2.6499  -1.6220
 WPE  HAS   H   HCR6  0   0.260   4.0809   1.4541  -3.2612
 WPE  HAW1  H   HCH3  0   0.275   0.4007  -0.8562  -4.4295
 WPE  HAW2  H   HCH3  0   0.265  -0.2399  -2.0773  -3.3231
 WPE  HAW3  H   HCH3  0   0.263  -1.0563  -0.5280  -3.4914
 WPE  HAM1  H   HCH2  0   0.289  -1.3561  -1.6425  -1.4734
 WPE  HAM2  H   HCH2  0   0.278  -0.9079  -1.4694   0.2009
 WPE  HAN1  H   HCH2  0   0.249  -1.4863   0.9819   0.0949
 WPE  HAN2  H   HCH2  0   0.246  -1.9925   0.7745  -1.5754
 WPE  HAO   H   HNH1  0   0.411  -3.3728  -1.1786  -0.1037
 WPE  HAX   H   HCR5  0   0.274  -6.7647   1.7630   1.0910
 WPE  HBA   H   HCR5  0   0.274  -8.5062  -0.2459   1.7225
 WPE  HBB   H   HCR5  0   0.289  -7.1038  -2.5396   1.2388

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
 WPE  CAD  CAA   aromatic  1.390  0.020  1.390
 WPE  CAD  CAE   aromatic  1.389  0.020  1.389
 WPE  CAA  CAB   aromatic  1.387  0.020  1.387
 WPE  CAB  CAC   aromatic  1.391  0.020  1.391
 WPE  CAC  CAF   aromatic  1.386  0.020  1.386
 WPE  CAF  CAE   aromatic  1.393  0.020  1.393
 WPE  CAE  CAK   single    1.517  0.020  1.517
 WPE  CAK  CAJ   single    1.504  0.020  1.504
 WPE  CAK  NAL   single    1.459  0.020  1.459
 WPE  CAJ  CAI   aromatic  1.387  0.020  1.387
 WPE  CAJ  CAT   aromatic  1.395  0.020  1.395
 WPE  CAI  CAH   aromatic  1.384  0.020  1.384
 WPE  CAH  CL    single    1.735  0.020  1.735
 WPE  CAH  CAR   aromatic  1.388  0.020  1.388
 WPE  CAR  CAS   aromatic  1.383  0.020  1.383
 WPE  CAS  CAT   aromatic  1.398  0.020  1.398
 WPE  CAT  NAU   single    1.384  0.020  1.384
 WPE  NAU  CAV   double    1.293  0.020  1.293
 WPE  CAV  CAW   single    1.498  0.020  1.498
 WPE  CAV  NAL   single    1.355  0.020  1.355
 WPE  NAL  CAM   single    1.448  0.020  1.448
 WPE  CAM  CAN   single    1.525  0.020  1.525
 WPE  CAN  NAO   single    1.445  0.020  1.445
 WPE  NAO  CAP   single    1.342  0.020  1.342
 WPE  CAP  OAQ   double    1.224  0.020  1.224
 WPE  CAP  CAY   single    1.470  0.020  1.470
 WPE  CAY  CAX   aromatic  1.358  0.020  1.358
 WPE  CAY  OAZ   aromatic  1.352  0.020  1.352
 WPE  CAX  CBA   aromatic  1.422  0.020  1.422
 WPE  CBA  CBB   aromatic  1.356  0.020  1.356
 WPE  CBB  OAZ   aromatic  1.343  0.020  1.343
 WPE  CAD  HAD   single    0.930  0.020  1.080
 WPE  CAA  HAA   single    0.930  0.020  1.080
 WPE  CAB  HAB   single    0.930  0.020  1.080
 WPE  CAC  HAC   single    0.930  0.020  1.080
 WPE  CAF  HAF   single    0.930  0.020  1.080
 WPE  CAK  HAK   single    0.970  0.020  1.090
 WPE  CAI  HAI   single    0.930  0.020  1.080
 WPE  CAR  HAR   single    0.930  0.020  1.080
 WPE  CAS  HAS   single    0.930  0.020  1.080
 WPE  CAW  HAW1  single    0.970  0.020  1.090
 WPE  CAW  HAW2  single    0.970  0.020  1.090
 WPE  CAW  HAW3  single    0.970  0.020  1.090
 WPE  CAM  HAM1  single    0.970  0.020  1.090
 WPE  CAM  HAM2  single    0.970  0.020  1.090
 WPE  CAN  HAN1  single    0.970  0.020  1.090
 WPE  CAN  HAN2  single    0.970  0.020  1.090
 WPE  NAO  HAO   single    0.860  0.020  1.020
 WPE  CAX  HAX   single    0.930  0.020  1.080
 WPE  CBA  HBA   single    0.930  0.020  1.080
 WPE  CBB  HBB   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
 WPE  HAD   CAD  CAE   119.59  3.000
 WPE  HAD   CAD  CAA   119.83  3.000
 WPE  CAE   CAD  CAA   120.58  3.000
 WPE  HAA   CAA  CAB   120.18  3.000
 WPE  HAA   CAA  CAD   119.88  3.000
 WPE  CAB   CAA  CAD   119.94  3.000
 WPE  HAB   CAB  CAC   120.03  3.000
 WPE  HAB   CAB  CAA   120.22  3.000
 WPE  CAC   CAB  CAA   119.75  3.000
 WPE  HAC   CAC  CAF   119.81  3.000
 WPE  HAC   CAC  CAB   119.99  3.000
 WPE  CAF   CAC  CAB   120.20  3.000
 WPE  HAF   CAF  CAE   120.37  3.000
 WPE  HAF   CAF  CAC   119.31  3.000
 WPE  CAE   CAF  CAC   120.32  3.000
 WPE  CAK   CAE  CAF   120.67  3.000
 WPE  CAK   CAE  CAD   120.12  3.000
 WPE  CAF   CAE  CAD   119.21  3.000
 WPE  HAK   CAK  NAL   107.72  3.000
 WPE  HAK   CAK  CAJ   108.53  3.000
 WPE  NAL   CAK  CAJ   110.21  3.000
 WPE  HAK   CAK  CAE   107.62  3.000
 WPE  NAL   CAK  CAE   111.39  3.000
 WPE  CAJ   CAK  CAE   111.23  3.000
 WPE  CAT   CAJ  CAI   120.82  3.000
 WPE  CAT   CAJ  CAK   118.91  3.000
 WPE  CAI   CAJ  CAK   120.23  3.000
 WPE  HAI   CAI  CAH   120.33  3.000
 WPE  HAI   CAI  CAJ   120.20  3.000
 WPE  CAH   CAI  CAJ   119.47  3.000
 WPE  CAR   CAH  CL    119.60  3.000
 WPE  CAR   CAH  CAI   120.91  3.000
 WPE  CL    CAH  CAI   119.49  3.000
 WPE  HAR   CAR  CAS   120.28  3.000
 WPE  HAR   CAR  CAH   120.60  3.000
 WPE  CAS   CAR  CAH   119.12  3.000
 WPE  HAS   CAS  CAT   118.90  3.000
 WPE  HAS   CAS  CAR   119.93  3.000
 WPE  CAT   CAS  CAR   121.17  3.000
 WPE  NAU   CAT  CAS   118.83  3.000
 WPE  NAU   CAT  CAJ   122.65  3.000
 WPE  CAS   CAT  CAJ   118.50  3.000
 WPE  CAV   NAU  CAT   118.08  3.000
 WPE  NAL   CAV  CAW   118.06  3.000
 WPE  NAL   CAV  NAU   124.54  3.000
 WPE  CAW   CAV  NAU   117.40  3.000
 WPE  HAW3  CAW  HAW2  107.47  3.000
 WPE  HAW3  CAW  HAW1  108.26  3.000
 WPE  HAW2  CAW  HAW1  108.59  3.000
 WPE  HAW3  CAW  CAV   112.17  3.000
 WPE  HAW2  CAW  CAV   111.45  3.000
 WPE  HAW1  CAW  CAV   108.80  3.000
 WPE  CAM   NAL  CAV   123.18  3.000
 WPE  CAM   NAL  CAK   114.73  3.000
 WPE  CAV   NAL  CAK   122.04  3.000
 WPE  HAM2  CAM  HAM1  105.95  3.000
 WPE  HAM2  CAM  CAN   109.92  3.000
 WPE  HAM1  CAM  CAN   110.43  3.000
 WPE  HAM2  CAM  NAL   108.47  3.000
 WPE  HAM1  CAM  NAL   110.89  3.000
 WPE  CAN   CAM  NAL   111.04  3.000
 WPE  HAN2  CAN  HAN1  107.01  3.000
 WPE  HAN2  CAN  NAO   110.78  3.000
 WPE  HAN1  CAN  NAO   109.96  3.000
 WPE  HAN2  CAN  CAM   109.72  3.000
 WPE  HAN1  CAN  CAM   109.66  3.000
 WPE  NAO   CAN  CAM   109.68  3.000
 WPE  HAO   NAO  CAP   119.72  3.000
 WPE  HAO   NAO  CAN   118.43  3.000
 WPE  CAP   NAO  CAN   121.83  3.000
 WPE  CAY   CAP  OAQ   120.07  3.000
 WPE  CAY   CAP  NAO   116.60  3.000
 WPE  OAQ   CAP  NAO   123.33  3.000
 WPE  OAZ   CAY  CAX   109.96  3.000
 WPE  OAZ   CAY  CAP   119.97  3.000
 WPE  CAX   CAY  CAP   130.07  3.000
 WPE  HAX   CAX  CBA   127.39  3.000
 WPE  HAX   CAX  CAY   126.48  3.000
 WPE  CBA   CAX  CAY   106.13  3.000
 WPE  HBA   CBA  CBB   126.48  3.000
 WPE  HBA   CBA  CAX   127.51  3.000
 WPE  CBB   CBA  CAX   106.01  3.000
 WPE  HBB   CBB  OAZ   116.69  3.000
 WPE  HBB   CBB  CBA   132.91  3.000
 WPE  OAZ   CBB  CBA   110.40  3.000
 WPE  CBB   OAZ  CAY   107.50  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
 WPE  CONST_01  CAC   CAB  CAA  CAD     0.00   0.0  0
 WPE  CONST_02  CAC   CAF  CAE  CAD     0.00   0.0  0
 WPE  CONST_03  CAF   CAE  CAD  CAA     0.00   0.0  0
 WPE  CONST_04  CAF   CAC  CAB  CAA     0.00   0.0  0
 WPE  CONST_05  CAE   CAD  CAA  CAB     0.00   0.0  0
 WPE  CONST_06  CAE   CAF  CAC  CAB     0.00   0.0  0
 WPE  CONST_07  CAR   CAH  CAI  CAJ     0.00   0.0  0
 WPE  CONST_08  CAR   CAS  CAT  CAJ     0.00   0.0  0
 WPE  CONST_09  CAS   CAT  CAJ  CAI     0.00   0.0  0
 WPE  CONST_10  CAS   CAR  CAH  CAI     0.00   0.0  0
 WPE  CONST_11  CAT   CAJ  CAI  CAH     0.00   0.0  0
 WPE  CONST_12  CAT   CAS  CAR  CAH     0.00   0.0  0
 WPE  CONST_13  CBB   CBA  CAX  CAY     0.00   0.0  0
 WPE  CONST_14  CBA   CBB  OAZ  CAY     0.00   0.0  0
 WPE  CONST_15  CBB   OAZ  CAY  CAX     0.00   0.0  0
 WPE  CONST_16  OAZ   CBB  CBA  CAX     0.00   0.0  0
 WPE  CONST_17  OAZ   CAY  CAX  CBA     0.00   0.0  0
 WPE  CONST_18  CAK   CAE  CAD  CAA   180.00   0.0  0
 WPE  CONST_19  CAK   CAE  CAF  CAC   180.00   0.0  0
 WPE  CONST_20  NAU   CAV  NAL  CAK     0.00   0.0  0
 WPE  CONST_21  NAL   CAV  NAU  CAT     0.00   0.0  0
 WPE  CONST_22  CL    CAH  CAI  CAJ   180.00   0.0  0
 WPE  CONST_23  CAS   CAR  CAH  CL    180.00   0.0  0
 WPE  CONST_24  CBA   CAX  CAY  CAP   180.00   0.0  0
 WPE  CONST_25  CBB   OAZ  CAY  CAP   180.00   0.0  0
 WPE  CONST_26  CAW   CAV  NAL  CAK   180.00   0.0  0
 WPE  CONST_27  CAW   CAV  NAU  CAT   180.00   0.0  0
 WPE  CONST_28  CAM   NAL  CAV  NAU   180.00   0.0  0
 WPE  CONST_29  HAB   CAB  CAA  CAD   180.00   0.0  0
 WPE  CONST_30  HAF   CAF  CAE  CAD   180.00   0.0  0
 WPE  CONST_31  HAC   CAC  CAB  CAA   180.00   0.0  0
 WPE  CONST_32  HAD   CAD  CAA  CAB   180.00   0.0  0
 WPE  CONST_33  HAA   CAA  CAB  CAC   180.00   0.0  0
 WPE  CONST_34  HAI   CAI  CAJ  CAK     0.00   0.0  0
 WPE  CONST_35  HAS   CAS  CAT  CAJ   180.00   0.0  0
 WPE  CONST_36  HAR   CAR  CAH  CAI   180.00   0.0  0
 WPE  CONST_37  HBA   CBA  CAX  CAY   180.00   0.0  0
 WPE  CONST_38  HBB   CBB  OAZ  CAY   180.00   0.0  0
 WPE  CONST_39  HAX   CAX  CBA  CBB   180.00   0.0  0
 WPE  CONST_40  CAM   NAL  CAV  CAW     0.00   0.0  0
 WPE  CONST_41  CAY   CAP  NAO  CAN   180.00   0.0  0
 WPE  CONST_42  HAO   NAO  CAP  CAY     0.00   0.0  0
 WPE  CONST_43  OAQ   CAP  NAO  CAN     0.00   0.0  0
 WPE  Var_01    CAN   CAM  NAL  CAK    88.69  30.0  3
 WPE  Var_02    CAX   CAY  CAP  NAO   179.75  30.0  2
 WPE  Var_03    HAW1  CAW  CAV  NAU    -1.51  30.0  3
 WPE  Var_04    NAO   CAN  CAM  NAL  -175.76  30.0  3
 WPE  Var_05    CAP   NAO  CAN  CAM   173.12  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
 WPE  chir_01  CAK  CAE  CAJ  NAL  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
 WPE  plan-1  CAP  0.020
 WPE  plan-1  CAY  0.020
 WPE  plan-1  CAX  0.020
 WPE  plan-1  CBA  0.020
 WPE  plan-1  CBB  0.020
 WPE  plan-1  OAZ  0.020
 WPE  plan-1  HAX  0.020
 WPE  plan-1  HBA  0.020
 WPE  plan-1  HBB  0.020
 WPE  plan-2  CAD  0.020
 WPE  plan-2  CAA  0.020
 WPE  plan-2  CAB  0.020
 WPE  plan-2  CAC  0.020
 WPE  plan-2  CAF  0.020
 WPE  plan-2  CAE  0.020
 WPE  plan-2  CAK  0.020
 WPE  plan-2  HAD  0.020
 WPE  plan-2  HAA  0.020
 WPE  plan-2  HAB  0.020
 WPE  plan-2  HAC  0.020
 WPE  plan-2  HAF  0.020
 WPE  plan-3  CAN  0.020
 WPE  plan-3  NAO  0.020
 WPE  plan-3  CAP  0.020
 WPE  plan-3  OAQ  0.020
 WPE  plan-3  CAY  0.020
 WPE  plan-3  HAO  0.020
 WPE  plan-4  CAK  0.020
 WPE  plan-4  CAJ  0.020
 WPE  plan-4  CAI  0.020
 WPE  plan-4  CAH  0.020
 WPE  plan-4  CL   0.020
 WPE  plan-4  CAR  0.020
 WPE  plan-4  CAS  0.020
 WPE  plan-4  CAT  0.020
 WPE  plan-4  NAU  0.020
 WPE  plan-4  CAV  0.020
 WPE  plan-4  CAW  0.020
 WPE  plan-4  NAL  0.020
 WPE  plan-4  CAM  0.020
 WPE  plan-4  HAI  0.020
 WPE  plan-4  HAR  0.020
 WPE  plan-4  HAS  0.020

