# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 17:36:29 2020
#   Inital geometry file: a 128 line input string
#   Ligand name: 4-(4-chlorophenyl)-N-[(1R)-2-imidazol-1-yl-1-phenyl-ethyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(cc1)c2ccc(cc2)C(=O)N[C@@H](Cn3ccnc3)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
 VNF  VNF  4-(4-chlorophenyl)-N-[(1R)-2-imidazol-1-yl-1-phenyl-ethyl]benzamide  ligand  49  29  .  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_VNF
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
 VNF  OAA   O   O     0  -0.473   1.9696  -0.9524  -2.0269
 VNF  CAC   C   CR16  0  -0.265   5.7039  -3.8370   0.6789
 VNF  CAD   C   CR16  0  -0.241   6.2536  -2.9496  -0.2372
 VNF  CAE   C   CR16  0  -0.239   4.5203  -3.5084   1.3262
 VNF  CAF   C   CR15  0  -0.216   2.5697   4.0691   0.6940
 VNF  CAG   C   CR16  0  -0.302   5.6200  -1.7434  -0.5021
 VNF  CAH   C   CR16  0  -0.307   3.8899  -2.2998   1.0612
 VNF  CAI   C   CR16  0  -0.194  -6.0261   0.6286   1.2585
 VNF  CAJ   C   CR16  0  -0.194  -6.4048  -0.2008  -0.9743
 VNF  CAK   C   CR16  0  -0.251  -0.7891  -1.2536  -1.3008
 VNF  CAL   C   CR16  0  -0.265  -0.4345   0.7049   0.0376
 VNF  CAM   C   CR16  0  -0.314  -4.6601   0.5049   1.0637
 VNF  CAN   C   CR16  0  -0.315  -5.0361  -0.3190  -1.1530
 VNF  CAO   C   CR16  0  -0.300  -2.1535  -1.1414  -1.1026
 VNF  CAP   C   CR16  0  -0.298  -1.8021   0.8260   0.2192
 VNF  CAQ   C   CR15  0  -0.117   2.8506   2.8975   1.3354
 VNF  CAR   C   CR15  0   0.097   4.0930   3.1182  -0.4468
 VNF  CAS   C   CH2   0  -0.330   4.3983   0.9879   0.8158
 VNF  NAT   N   N     0  -0.453   3.3534   4.1967  -0.4179
 VNF  CAV   C   C     0   0.538   1.5486  -0.4845  -0.9803
 VNF  CAW   C   CR6   0  -0.053  -6.8900   0.2734   0.2343
 VNF  CAX   C   CR6   0  -0.054   0.0870  -0.3404  -0.7206
 VNF  CAY   C   CR6   0   0.101  -4.1406   0.0301  -0.1413
 VNF  CAZ   C   CR6   0   0.094  -2.6848  -0.0978  -0.3413
 VNF  CBA   C   CR6   0   0.148   4.4341  -1.4076   0.1433
 VNF  CBB   C   CH1   0  -0.156   3.7972  -0.0618  -0.1265
 VNF  NBC   N   NR5   0  -0.393   3.8359   2.3011   0.5975
 VNF  HAD   H   HCR6  0   0.258   7.1733  -3.1987  -0.7505
 VNF  HAE   H   HCR6  0   0.257   4.0827  -4.1949   2.0394
 VNF  HAF   H   HCR5  0   0.253   1.8535   4.8242   0.9796
 VNF  HAG   H   HCR6  0   0.252   6.0516  -1.0596  -1.2242
 VNF  HAH   H   HCR6  0   0.248   2.9622  -2.0634   1.5672
 VNF  HAI   H   HCR6  0   0.283  -6.4095   0.9919   2.2019
 VNF  HAJ   H   HCR6  0   0.283  -7.0819  -0.4696  -1.7736
 VNF  HAK   H   HCR6  0   0.264  -0.4027  -2.0708  -1.8956
 VNF  HAL   H   HCR6  0   0.259   0.2140   1.4591   0.4677
 VNF  HAM   H   HCR6  0   0.267  -3.9963   0.7668   1.8777
 VNF  HAN   H   HCR6  0   0.268  -4.6687  -0.6707  -2.1082
 VNF  HAO   H   HCR6  0   0.263  -2.8079  -1.8873  -1.5354
 VNF  HAP   H   HCR6  0   0.264  -2.1828   1.6682   0.7825
 VNF  HAQ   H   HCR5  0   0.297   2.4596   2.4528   2.2356
 VNF  HAR   H   HCR5  0   0.283   4.8361   2.8809  -1.1939
 VNF  HAS   H   HCH2  0   0.288   4.2258   0.7108   1.8569
 VNF  HASA  H   HCH2  0   0.298   5.4770   1.0257   0.6661
 VNF  HBB   H   HCH1  0   0.279   4.0349   0.2310  -1.1528
 VNF  CLAB  CL  CL    0  -0.125  -8.5995   0.4257   0.4679
 VNF  NAU   N   NH1   0  -0.654   2.3615  -0.0578   0.0061
 VNF  HAC   H   HCR6  0   0.257   6.1922  -4.7809   0.8841
 VNF  HNAU  H   HNH1  0   0.410   1.9624   0.1563   0.9062

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
 VNF  CAV   OAA   double    1.221  0.020  1.221
 VNF  CLAB  CAW   single    1.732  0.020  1.732
 VNF  CAE   CAC   aromatic  1.388  0.020  1.388
 VNF  CAD   CAC   aromatic  1.389  0.020  1.389
 VNF  CAC   HAC   single    0.930  0.020  1.080
 VNF  CAG   CAD   aromatic  1.388  0.020  1.388
 VNF  CAD   HAD   single    0.930  0.020  1.080
 VNF  CAH   CAE   aromatic  1.389  0.020  1.389
 VNF  CAE   HAE   single    0.930  0.020  1.080
 VNF  NAT   CAF   aromatic  1.366  0.020  1.366
 VNF  CAF   CAQ   aromatic  1.365  0.020  1.365
 VNF  CAF   HAF   single    0.930  0.020  1.080
 VNF  CBA   CAG   aromatic  1.391  0.020  1.391
 VNF  CAG   HAG   single    0.930  0.020  1.080
 VNF  CBA   CAH   aromatic  1.391  0.020  1.391
 VNF  CAH   HAH   single    0.930  0.020  1.080
 VNF  CAW   CAI   aromatic  1.386  0.020  1.386
 VNF  CAI   CAM   aromatic  1.385  0.020  1.385
 VNF  CAI   HAI   single    0.930  0.020  1.080
 VNF  CAW   CAJ   aromatic  1.386  0.020  1.386
 VNF  CAJ   CAN   aromatic  1.385  0.020  1.385
 VNF  CAJ   HAJ   single    0.930  0.020  1.080
 VNF  CAO   CAK   aromatic  1.383  0.020  1.383
 VNF  CAK   CAX   aromatic  1.392  0.020  1.392
 VNF  CAK   HAK   single    0.930  0.020  1.080
 VNF  CAP   CAL   aromatic  1.385  0.020  1.385
 VNF  CAX   CAL   aromatic  1.393  0.020  1.393
 VNF  CAL   HAL   single    0.930  0.020  1.080
 VNF  CAM   CAY   aromatic  1.395  0.020  1.395
 VNF  CAM   HAM   single    0.930  0.020  1.080
 VNF  CAN   CAY   aromatic  1.395  0.020  1.395
 VNF  CAN   HAN   single    0.930  0.020  1.080
 VNF  CAO   CAZ   aromatic  1.397  0.020  1.397
 VNF  CAO   HAO   single    0.930  0.020  1.080
 VNF  CAZ   CAP   aromatic  1.395  0.020  1.395
 VNF  CAP   HAP   single    0.930  0.020  1.080
 VNF  CAQ   NBC   aromatic  1.368  0.020  1.368
 VNF  CAQ   HAQ   single    0.930  0.020  1.080
 VNF  NAT   CAR   aromatic  1.308  0.020  1.308
 VNF  CAR   NBC   aromatic  1.351  0.020  1.351
 VNF  CAR   HAR   single    0.930  0.020  1.080
 VNF  NBC   CAS   single    1.445  0.020  1.445
 VNF  CBB   CAS   single    1.533  0.020  1.533
 VNF  CAS   HAS   single    0.970  0.020  1.090
 VNF  CAS   HASA  single    0.970  0.020  1.090
 VNF  NAU   CBB   single    1.442  0.020  1.442
 VNF  NAU   CAV   single    1.348  0.020  1.348
 VNF  NAU   HNAU  single    0.860  0.020  1.020
 VNF  CAX   CAV   single    1.491  0.020  1.491
 VNF  CAY   CAZ   single    1.475  0.020  1.475
 VNF  CBB   CBA   single    1.513  0.020  1.513
 VNF  CBB   HBB   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
 VNF  HAC   CAC  CAE   120.17  3.000
 VNF  HAC   CAC  CAD   120.25  3.000
 VNF  CAE   CAC  CAD   119.59  3.000
 VNF  HAD   CAD  CAG   119.83  3.000
 VNF  HAD   CAD  CAC   120.14  3.000
 VNF  CAG   CAD  CAC   120.03  3.000
 VNF  HAE   CAE  CAH   119.63  3.000
 VNF  HAE   CAE  CAC   120.12  3.000
 VNF  CAH   CAE  CAC   120.26  3.000
 VNF  HAF   CAF  NAT   122.05  3.000
 VNF  HAF   CAF  CAQ   127.79  3.000
 VNF  NAT   CAF  CAQ   110.15  3.000
 VNF  HAG   CAG  CBA   119.74  3.000
 VNF  HAG   CAG  CAD   119.58  3.000
 VNF  CBA   CAG  CAD   120.68  3.000
 VNF  HAH   CAH  CBA   120.23  3.000
 VNF  HAH   CAH  CAE   119.32  3.000
 VNF  CBA   CAH  CAE   120.44  3.000
 VNF  HAI   CAI  CAW   120.65  3.000
 VNF  HAI   CAI  CAM   120.15  3.000
 VNF  CAW   CAI  CAM   119.20  3.000
 VNF  HAJ   CAJ  CAW   120.69  3.000
 VNF  HAJ   CAJ  CAN   120.14  3.000
 VNF  CAW   CAJ  CAN   119.18  3.000
 VNF  HAK   CAK  CAX   119.98  3.000
 VNF  HAK   CAK  CAO   119.49  3.000
 VNF  CAX   CAK  CAO   120.51  3.000
 VNF  HAL   CAL  CAX   120.95  3.000
 VNF  HAL   CAL  CAP   118.56  3.000
 VNF  CAX   CAL  CAP   120.45  3.000
 VNF  HAM   CAM  CAY   120.22  3.000
 VNF  HAM   CAM  CAI   118.51  3.000
 VNF  CAY   CAM  CAI   121.25  3.000
 VNF  HAN   CAN  CAY   120.22  3.000
 VNF  HAN   CAN  CAJ   118.49  3.000
 VNF  CAY   CAN  CAJ   121.28  3.000
 VNF  HAO   CAO  CAZ   120.18  3.000
 VNF  HAO   CAO  CAK   118.89  3.000
 VNF  CAZ   CAO  CAK   120.93  3.000
 VNF  HAP   CAP  CAZ   120.11  3.000
 VNF  HAP   CAP  CAL   118.92  3.000
 VNF  CAZ   CAP  CAL   120.94  3.000
 VNF  HAQ   CAQ  NBC   122.15  3.000
 VNF  HAQ   CAQ  CAF   132.23  3.000
 VNF  NBC   CAQ  CAF   105.61  3.000
 VNF  HAR   CAR  NBC   122.20  3.000
 VNF  HAR   CAR  NAT   125.83  3.000
 VNF  NBC   CAR  NAT   111.97  3.000
 VNF  HASA  CAS  HAS   107.24  3.000
 VNF  HASA  CAS  NBC   109.45  3.000
 VNF  HAS   CAS  NBC   108.26  3.000
 VNF  HASA  CAS  CBB   109.11  3.000
 VNF  HAS   CAS  CBB   110.52  3.000
 VNF  NBC   CAS  CBB   112.13  3.000
 VNF  CAR   NAT  CAF   105.39  3.000
 VNF  CAX   CAV  NAU   115.66  3.000
 VNF  CAX   CAV  OAA   121.60  3.000
 VNF  NAU   CAV  OAA   122.73  3.000
 VNF  CAJ   CAW  CAI   120.91  3.000
 VNF  CAJ   CAW  CLAB  119.55  3.000
 VNF  CAI   CAW  CLAB  119.54  3.000
 VNF  CAV   CAX  CAL   122.30  3.000
 VNF  CAV   CAX  CAK   118.73  3.000
 VNF  CAL   CAX  CAK   118.92  3.000
 VNF  CAZ   CAY  CAN   120.89  3.000
 VNF  CAZ   CAY  CAM   120.93  3.000
 VNF  CAN   CAY  CAM   118.18  3.000
 VNF  CAY   CAZ  CAP   120.83  3.000
 VNF  CAY   CAZ  CAO   120.94  3.000
 VNF  CAP   CAZ  CAO   118.23  3.000
 VNF  CBB   CBA  CAH   121.57  3.000
 VNF  CBB   CBA  CAG   119.38  3.000
 VNF  CAH   CBA  CAG   119.00  3.000
 VNF  HBB   CBB  CBA   108.31  3.000
 VNF  HBB   CBB  NAU   107.58  3.000
 VNF  CBA   CBB  NAU   113.91  3.000
 VNF  HBB   CBB  CAS   107.96  3.000
 VNF  CBA   CBB  CAS   109.53  3.000
 VNF  NAU   CBB  CAS   109.38  3.000
 VNF  CAS   NBC  CAR   126.33  3.000
 VNF  CAS   NBC  CAQ   126.52  3.000
 VNF  CAR   NBC  CAQ   106.89  3.000
 VNF  HNAU  NAU  CBB   118.50  3.000
 VNF  HNAU  NAU  CAV   118.83  3.000
 VNF  CBB   NAU  CAV   122.17  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
 VNF  CONST_01  CBA   CAH  CAE  CAC     0.00   0.0  0
 VNF  CONST_02  CBA   CAG  CAD  CAC     0.00   0.0  0
 VNF  CONST_03  CAH   CAE  CAC  CAD     0.00   0.0  0
 VNF  CONST_04  CAH   CBA  CAG  CAD     0.00   0.0  0
 VNF  CONST_05  CAG   CAD  CAC  CAE     0.00   0.0  0
 VNF  CONST_06  CAG   CBA  CAH  CAE     0.00   0.0  0
 VNF  CONST_07  NBC   CAR  NAT  CAF     0.00   0.0  0
 VNF  CONST_08  CAR   NBC  CAQ  CAF     0.00   0.0  0
 VNF  CONST_09  CAN   CAJ  CAW  CAI     0.00   0.0  0
 VNF  CONST_10  CAN   CAY  CAM  CAI     0.00   0.0  0
 VNF  CONST_11  CAZ   CAY  CAM  CAI   180.00   0.0  0
 VNF  CONST_12  CAM   CAI  CAW  CAJ     0.00   0.0  0
 VNF  CONST_13  CAM   CAY  CAN  CAJ     0.00   0.0  0
 VNF  CONST_14  CAZ   CAY  CAN  CAJ   180.00   0.0  0
 VNF  CONST_15  CAP   CAZ  CAO  CAK     0.00   0.0  0
 VNF  CONST_16  CAY   CAZ  CAO  CAK   180.00   0.0  0
 VNF  CONST_17  CAP   CAL  CAX  CAK     0.00   0.0  0
 VNF  CONST_18  CAO   CAZ  CAP  CAL     0.00   0.0  0
 VNF  CONST_19  CAY   CAZ  CAP  CAL   180.00   0.0  0
 VNF  CONST_20  CAO   CAK  CAX  CAL     0.00   0.0  0
 VNF  CONST_25  CAR   NAT  CAF  CAQ     0.00   0.0  0
 VNF  CONST_26  NAT   CAR  NBC  CAQ     0.00   0.0  0
 VNF  CONST_27  NBC   CAQ  CAF  NAT     0.00   0.0  0
 VNF  CONST_28  CAY   CAM  CAI  CAW     0.00   0.0  0
 VNF  CONST_29  CAY   CAN  CAJ  CAW     0.00   0.0  0
 VNF  CONST_30  CAZ   CAO  CAK  CAX     0.00   0.0  0
 VNF  CONST_31  CAZ   CAP  CAL  CAX     0.00   0.0  0
 VNF  CONST_32  CAM   CAI  CAW  CLAB  180.00   0.0  0
 VNF  CONST_33  CAN   CAJ  CAW  CLAB  180.00   0.0  0
 VNF  CONST_34  CBB   CBA  CAG  CAD   180.00   0.0  0
 VNF  CONST_35  CBB   CBA  CAH  CAE   180.00   0.0  0
 VNF  CONST_36  CAS   NBC  CAQ  CAF   180.00   0.0  0
 VNF  CONST_37  CAV   CAX  CAK  CAO   180.00   0.0  0
 VNF  CONST_38  CAV   CAX  CAL  CAP   180.00   0.0  0
 VNF  CONST_39  NAT   CAR  NBC  CAS   180.00   0.0  0
 VNF  CONST_40  HAH   CAH  CAE  CAC   180.00   0.0  0
 VNF  CONST_41  HAG   CAG  CAD  CAC   180.00   0.0  0
 VNF  CONST_42  HAE   CAE  CAC  CAD   180.00   0.0  0
 VNF  CONST_43  HAD   CAD  CAC  CAE   180.00   0.0  0
 VNF  CONST_44  HAR   CAR  NAT  CAF   180.00   0.0  0
 VNF  CONST_45  HAC   CAC  CAD  CAG   180.00   0.0  0
 VNF  CONST_46  HAJ   CAJ  CAW  CAI   180.00   0.0  0
 VNF  CONST_47  HAI   CAI  CAW  CAJ   180.00   0.0  0
 VNF  CONST_48  HAL   CAL  CAX  CAK   180.00   0.0  0
 VNF  CONST_49  HAK   CAK  CAX  CAL   180.00   0.0  0
 VNF  CONST_50  HAN   CAN  CAY  CAM   180.00   0.0  0
 VNF  CONST_51  HAM   CAM  CAY  CAN   180.00   0.0  0
 VNF  CONST_52  HAP   CAP  CAZ  CAO   180.00   0.0  0
 VNF  CONST_53  HAO   CAO  CAZ  CAP   180.00   0.0  0
 VNF  CONST_54  HAF   CAF  NAT  CAR   180.00   0.0  0
 VNF  CONST_55  HAQ   CAQ  NBC  CAR   180.00   0.0  0
 VNF  CONST_56  CBB   NAU  CAV  CAX   180.00   0.0  0
 VNF  CONST_57  HNAU  NAU  CAV  CAX     0.00   0.0  0
 VNF  CONST_58  CBB   NAU  CAV  OAA     0.00   0.0  0
 VNF  Var_01    CAK   CAX  CAV  OAA    30.50  30.0  2
 VNF  Var_02    CBB   CAS  NBC  CAQ    99.55  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
 VNF  chir_01  CBB  CAS  NAU  CBA  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
 VNF  plan-1  CAF   0.020
 VNF  plan-1  CAQ   0.020
 VNF  plan-1  CAR   0.020
 VNF  plan-1  CAS   0.020
 VNF  plan-1  NAT   0.020
 VNF  plan-1  NBC   0.020
 VNF  plan-1  HAF   0.020
 VNF  plan-1  HAQ   0.020
 VNF  plan-1  HAR   0.020
 VNF  plan-2  CAC   0.020
 VNF  plan-2  CAD   0.020
 VNF  plan-2  CAE   0.020
 VNF  plan-2  CAG   0.020
 VNF  plan-2  CAH   0.020
 VNF  plan-2  CBA   0.020
 VNF  plan-2  CBB   0.020
 VNF  plan-2  HAD   0.020
 VNF  plan-2  HAE   0.020
 VNF  plan-2  HAG   0.020
 VNF  plan-2  HAH   0.020
 VNF  plan-2  HAC   0.020
 VNF  plan-3  CAK   0.020
 VNF  plan-3  CAL   0.020
 VNF  plan-3  CAO   0.020
 VNF  plan-3  CAP   0.020
 VNF  plan-3  CAV   0.020
 VNF  plan-3  CAX   0.020
 VNF  plan-3  CAY   0.020
 VNF  plan-3  CAZ   0.020
 VNF  plan-3  HAK   0.020
 VNF  plan-3  HAL   0.020
 VNF  plan-3  HAO   0.020
 VNF  plan-3  HAP   0.020
 VNF  plan-4  CAI   0.020
 VNF  plan-4  CAJ   0.020
 VNF  plan-4  CAM   0.020
 VNF  plan-4  CAN   0.020
 VNF  plan-4  CAW   0.020
 VNF  plan-4  CAY   0.020
 VNF  plan-4  CAZ   0.020
 VNF  plan-4  HAI   0.020
 VNF  plan-4  HAJ   0.020
 VNF  plan-4  HAM   0.020
 VNF  plan-4  HAN   0.020
 VNF  plan-4  CLAB  0.020
 VNF  plan-5  OAA   0.020
 VNF  plan-5  CAV   0.020
 VNF  plan-5  CAX   0.020
 VNF  plan-5  CBB   0.020
 VNF  plan-5  NAU   0.020
 VNF  plan-5  HNAU  0.020

