# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 05:42:13 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: methyl (2E)-2-methoxyimino-2-[2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO\N=C(C(=O)OC)/c1ccccc1CO\N=C(C)/c2cccc(c2)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
 JZV  JZV  'methyl (2E)-2-methoxyimino-2-[2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanoate'  ligand  48  29  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_JZV
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
 JZV  CAA   C  CR16  0  -0.240  -1.4512  -2.7995  -1.5761
 JZV  CAB   C  CR16  0  -0.258  -2.8083  -2.9801  -1.7912
 JZV  CAC   C  CR16  0  -0.262  -3.7005  -2.0018  -1.3765
 JZV  NAD   N  N     0  -0.029  -4.8082   0.1876   0.8150
 JZV  OAE   O  O2    0  -0.368  -4.4313  -0.8068   1.6255
 JZV  CAF   C  CH3   0  -0.395  -5.0932  -0.7100   2.8819
 JZV  CAG   C  CR16  0  -0.305  -0.9863  -1.6492  -0.9516
 JZV  CAH   C  CR6   0   0.002  -1.8730  -0.6628  -0.5314
 JZV  CAI   C  CR6   0   0.079  -3.2396  -0.8483  -0.7558
 JZV  CAJ   C  C     0  -0.064  -4.2256   0.1685  -0.3175
 JZV  CAK   C  C     0   0.580  -4.5669   1.2539  -1.2781
 JZV  OAL   O  O2    0  -0.443  -5.5133   2.0606  -0.8469
 JZV  CAM   C  CH3   0  -0.426  -5.8901   3.1431  -1.7010
 JZV  OAN   O  O     0  -0.430  -4.0040   1.3564  -2.3400
 JZV  FAO   F  F     0  -0.314   6.9000   0.0593   0.2993
 JZV  CAP   C  CH2   0  -0.147  -1.4083   0.6065   0.1278
 JZV  OAQ   O  O2    0  -0.416  -0.0312   0.5000   0.4035
 JZV  NAR   N  N     0  -0.085   0.4100   1.6347   1.0228
 JZV  CAS   C  C     0   0.158   1.6451   1.5996   1.3258
 JZV  CAT   C  CR6   0   0.071   2.5485   0.4472   1.0845
 JZV  CAU   C  CR16  0  -0.329   3.7348   0.6481   0.3862
 JZV  CAV   C  CR6   0  -0.175   4.6040  -0.4115   0.1616
 JZV  CAW   C  CT    0   1.054   5.8962  -0.1817  -0.5583
 JZV  FAX   F  F     0  -0.305   5.8396   0.8651  -1.3884
 JZV  CAY   C  CH3   0  -0.727   2.2176   2.8122   1.9871
 JZV  CAZ   C  CR16  0  -0.250   2.2518  -0.8249   1.5701
 JZV  CBA   C  CR16  0  -0.231   3.1309  -1.8749   1.3598
 JZV  CBB   C  CR16  0  -0.279   4.3067  -1.6767   0.6523
 JZV  FBC   F  F     0  -0.308   6.2620  -1.2426  -1.2871
 JZV  HAA   H  HCR6  0   0.260  -0.7451  -3.5554  -1.8942
 JZV  HAB   H  HCR6  0   0.261  -3.1735  -3.8755  -2.2760
 JZV  HAC   H  HCR6  0   0.262  -4.7627  -2.1351  -1.5391
 JZV  HAF   H  HCH3  0   0.235  -4.8323   0.2150   3.3971
 JZV  HAFA  H  HCH3  0   0.235  -6.1758  -0.7716   2.7653
 JZV  HAFB  H  HCH3  0   0.248  -4.7451  -1.5580   3.4662
 JZV  HAG   H  HCR6  0   0.260   0.0765  -1.5306  -0.7924
 JZV  HAM   H  HCH3  0   0.257  -6.6700   3.6802  -1.1702
 JZV  HAMA  H  HCH3  0   0.244  -5.0503   3.8123  -1.8857
 JZV  HAMB  H  HCH3  0   0.244  -6.2809   2.7820  -2.6516
 JZV  HAP   H  HCH2  0   0.237  -1.5987   1.4596  -0.5356
 JZV  HAPA  H  HCH2  0   0.234  -1.9680   0.7824   1.0532
 JZV  HAU   H  HCR6  0   0.275   3.9686   1.6349   0.0088
 JZV  HAY   H  HCH3  0   0.259   2.6224   2.5562   2.9673
 JZV  HAYA  H  HCH3  0   0.254   3.0396   3.2261   1.4008
 JZV  HAYB  H  HCH3  0   0.260   1.4615   3.5851   2.1085
 JZV  HAZ   H  HCR6  0   0.270   1.3403  -0.9976   2.1255
 JZV  HBA   H  HCR6  0   0.273   2.8964  -2.8578   1.7452
 JZV  HBB   H  HCR6  0   0.278   4.9771  -2.5105   0.4916

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
 JZV  CAA  CAB   aromatic  1.386  0.020  1.386
 JZV  CAA  CAG   aromatic  1.389  0.020  1.389
 JZV  CAB  CAC   aromatic  1.387  0.020  1.387
 JZV  CAC  CAI   aromatic  1.389  0.020  1.389
 JZV  NAD  OAE   single    1.337  0.020  1.337
 JZV  NAD  CAJ   double    1.274  0.020  1.274
 JZV  OAE  CAF   single    1.423  0.020  1.423
 JZV  CAG  CAH   aromatic  1.391  0.020  1.391
 JZV  CAH  CAI   aromatic  1.397  0.020  1.397
 JZV  CAH  CAP   single    1.504  0.020  1.504
 JZV  CAI  CAJ   single    1.483  0.020  1.483
 JZV  CAJ  CAK   single    1.489  0.020  1.489
 JZV  CAK  OAL   single    1.316  0.020  1.316
 JZV  CAK  OAN   double    1.206  0.020  1.206
 JZV  OAL  CAM   single    1.429  0.020  1.429
 JZV  FAO  CAW   single    1.342  0.020  1.342
 JZV  CAP  OAQ   single    1.408  0.020  1.408
 JZV  OAQ  NAR   single    1.366  0.020  1.366
 JZV  NAR  CAS   double    1.272  0.020  1.272
 JZV  CAS  CAT   single    1.484  0.020  1.484
 JZV  CAS  CAY   single    1.495  0.020  1.495
 JZV  CAT  CAU   aromatic  1.391  0.020  1.391
 JZV  CAT  CAZ   aromatic  1.394  0.020  1.394
 JZV  CAU  CAV   aromatic  1.389  0.020  1.389
 JZV  CAV  CAW   single    1.497  0.020  1.497
 JZV  CAV  CBB   aromatic  1.389  0.020  1.389
 JZV  CAW  FAX   single    1.337  0.020  1.337
 JZV  CAW  FBC   single    1.338  0.020  1.338
 JZV  CAZ  CBA   aromatic  1.385  0.020  1.385
 JZV  CBA  CBB   aromatic  1.386  0.020  1.386
 JZV  CAA  HAA   single    0.930  0.020  1.080
 JZV  CAB  HAB   single    0.930  0.020  1.080
 JZV  CAC  HAC   single    0.930  0.020  1.080
 JZV  CAF  HAF   single    0.970  0.020  1.090
 JZV  CAF  HAFA  single    0.970  0.020  1.090
 JZV  CAF  HAFB  single    0.970  0.020  1.090
 JZV  CAG  HAG   single    0.930  0.020  1.080
 JZV  CAM  HAM   single    0.970  0.020  1.090
 JZV  CAM  HAMA  single    0.970  0.020  1.090
 JZV  CAM  HAMB  single    0.970  0.020  1.090
 JZV  CAP  HAP   single    0.970  0.020  1.090
 JZV  CAP  HAPA  single    0.970  0.020  1.090
 JZV  CAU  HAU   single    0.930  0.020  1.080
 JZV  CAY  HAY   single    0.970  0.020  1.090
 JZV  CAY  HAYA  single    0.970  0.020  1.090
 JZV  CAY  HAYB  single    0.970  0.020  1.090
 JZV  CAZ  HAZ   single    0.930  0.020  1.080
 JZV  CBA  HBA   single    0.930  0.020  1.080
 JZV  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
 JZV  HAA   CAA  CAG   119.49  3.000
 JZV  HAA   CAA  CAB   120.15  3.000
 JZV  CAG   CAA  CAB   120.36  3.000
 JZV  HAB   CAB  CAC   120.04  3.000
 JZV  HAB   CAB  CAA   120.53  3.000
 JZV  CAC   CAB  CAA   119.43  3.000
 JZV  HAC   CAC  CAI   119.66  3.000
 JZV  HAC   CAC  CAB   119.94  3.000
 JZV  CAI   CAC  CAB   120.39  3.000
 JZV  CAJ   NAD  OAE   113.51  3.000
 JZV  CAF   OAE  NAD   110.69  3.000
 JZV  HAFB  CAF  HAFA  109.35  3.000
 JZV  HAFB  CAF  HAF   109.33  3.000
 JZV  HAFA  CAF  HAF   109.63  3.000
 JZV  HAFB  CAF  OAE   105.81  3.000
 JZV  HAFA  CAF  OAE   111.31  3.000
 JZV  HAF   CAF  OAE   111.31  3.000
 JZV  HAG   CAG  CAH   120.29  3.000
 JZV  HAG   CAG  CAA   119.08  3.000
 JZV  CAH   CAG  CAA   120.64  3.000
 JZV  CAP   CAH  CAI   118.99  3.000
 JZV  CAP   CAH  CAG   122.27  3.000
 JZV  CAI   CAH  CAG   118.73  3.000
 JZV  CAJ   CAI  CAH   120.79  3.000
 JZV  CAJ   CAI  CAC   118.76  3.000
 JZV  CAH   CAI  CAC   120.44  3.000
 JZV  CAK   CAJ  CAI   117.49  3.000
 JZV  CAK   CAJ  NAD   117.25  3.000
 JZV  CAI   CAJ  NAD   125.26  3.000
 JZV  OAN   CAK  OAL   124.88  3.000
 JZV  OAN   CAK  CAJ   121.53  3.000
 JZV  OAL   CAK  CAJ   113.59  3.000
 JZV  CAM   OAL  CAK   117.25  3.000
 JZV  HAMB  CAM  HAMA  109.40  3.000
 JZV  HAMB  CAM  HAM   109.45  3.000
 JZV  HAMA  CAM  HAM   109.44  3.000
 JZV  HAMB  CAM  OAL   111.41  3.000
 JZV  HAMA  CAM  OAL   111.30  3.000
 JZV  HAM   CAM  OAL   105.77  3.000
 JZV  HAPA  CAP  HAP   107.29  3.000
 JZV  HAPA  CAP  OAQ   110.26  3.000
 JZV  HAP   CAP  OAQ   110.29  3.000
 JZV  HAPA  CAP  CAH   110.35  3.000
 JZV  HAP   CAP  CAH   109.73  3.000
 JZV  OAQ   CAP  CAH   108.91  3.000
 JZV  NAR   OAQ  CAP   109.98  3.000
 JZV  CAS   NAR  OAQ   113.49  3.000
 JZV  CAY   CAS  CAT   117.95  3.000
 JZV  CAY   CAS  NAR   117.04  3.000
 JZV  CAT   CAS  NAR   125.01  3.000
 JZV  CAZ   CAT  CAU   119.23  3.000
 JZV  CAZ   CAT  CAS   121.51  3.000
 JZV  CAU   CAT  CAS   119.25  3.000
 JZV  HAU   CAU  CAV   120.28  3.000
 JZV  HAU   CAU  CAT   119.41  3.000
 JZV  CAV   CAU  CAT   120.31  3.000
 JZV  CBB   CAV  CAW   119.63  3.000
 JZV  CBB   CAV  CAU   120.25  3.000
 JZV  CAW   CAV  CAU   120.06  3.000
 JZV  FBC   CAW  FAX   107.10  3.000
 JZV  FBC   CAW  CAV   112.10  3.000
 JZV  FAX   CAW  CAV   112.47  3.000
 JZV  FBC   CAW  FAO   106.61  3.000
 JZV  FAX   CAW  FAO   106.72  3.000
 JZV  CAV   CAW  FAO   111.46  3.000
 JZV  HAYB  CAY  HAYA  108.30  3.000
 JZV  HAYB  CAY  HAY   108.92  3.000
 JZV  HAYA  CAY  HAY   107.00  3.000
 JZV  HAYB  CAY  CAS   111.06  3.000
 JZV  HAYA  CAY  CAS   111.00  3.000
 JZV  HAY   CAY  CAS   110.43  3.000
 JZV  HAZ   CAZ  CBA   119.46  3.000
 JZV  HAZ   CAZ  CAT   120.28  3.000
 JZV  CBA   CAZ  CAT   120.26  3.000
 JZV  HBA   CBA  CBB   119.71  3.000
 JZV  HBA   CBA  CAZ   119.81  3.000
 JZV  CBB   CBA  CAZ   120.48  3.000
 JZV  HBB   CBB  CBA   119.42  3.000
 JZV  HBB   CBB  CAV   121.12  3.000
 JZV  CBA   CBB  CAV   119.47  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
 JZV  CONST_01  CAI  CAC  CAB  CAA     0.00   0.0  0
 JZV  CONST_02  CAI  CAH  CAG  CAA     0.00   0.0  0
 JZV  CONST_03  CAH  CAG  CAA  CAB     0.00   0.0  0
 JZV  CONST_04  CAH  CAI  CAC  CAB     0.00   0.0  0
 JZV  CONST_05  CAG  CAA  CAB  CAC     0.00   0.0  0
 JZV  CONST_06  CAG  CAH  CAI  CAC     0.00   0.0  0
 JZV  CONST_07  CBB  CAV  CAU  CAT     0.00   0.0  0
 JZV  CONST_08  CBB  CBA  CAZ  CAT     0.00   0.0  0
 JZV  CONST_09  CBA  CAZ  CAT  CAU     0.00   0.0  0
 JZV  CONST_10  CBA  CBB  CAV  CAU     0.00   0.0  0
 JZV  CONST_11  CAZ  CAT  CAU  CAV     0.00   0.0  0
 JZV  CONST_12  CAZ  CBA  CBB  CAV     0.00   0.0  0
 JZV  CONST_13  CAP  CAH  CAG  CAA   180.00   0.0  0
 JZV  CONST_14  CAJ  CAI  CAC  CAB   180.00   0.0  0
 JZV  CONST_15  CAP  CAH  CAI  CAC   180.00   0.0  0
 JZV  CONST_16  CAJ  CAI  CAH  CAG   180.00   0.0  0
 JZV  CONST_17  CAV  CAU  CAT  CAS   180.00   0.0  0
 JZV  CONST_18  CBA  CAZ  CAT  CAS   180.00   0.0  0
 JZV  CONST_19  CAW  CAV  CAU  CAT   180.00   0.0  0
 JZV  CONST_20  CBA  CBB  CAV  CAW   180.00   0.0  0
 JZV  CONST_21  HAC  CAC  CAB  CAA   180.00   0.0  0
 JZV  CONST_22  HAG  CAG  CAA  CAB   180.00   0.0  0
 JZV  CONST_23  HAA  CAA  CAB  CAC   180.00   0.0  0
 JZV  CONST_24  HAB  CAB  CAA  CAG   180.00   0.0  0
 JZV  CONST_25  HBA  CBA  CAZ  CAT   180.00   0.0  0
 JZV  CONST_26  HAZ  CAZ  CAT  CAU   180.00   0.0  0
 JZV  CONST_27  HBB  CBB  CAV  CAU   180.00   0.0  0
 JZV  CONST_28  HAU  CAU  CAT  CAZ   180.00   0.0  0
 JZV  Var_01    NAD  CAJ  CAI  CAC    88.42  30.0  2
 JZV  Var_02    OAQ  CAP  CAH  CAG    -8.76  30.0  2
 JZV  Var_03    CAU  CAV  CAW  FAO    93.16  30.0  3
 JZV  Var_04    CAU  CAT  CAS  NAR   126.40  30.0  2
 JZV  Var_05    CAI  CAJ  NAD  OAE     1.20   0.0  2
 JZV  Var_06    CAT  CAS  NAR  OAQ    -1.64   0.0  2
 JZV  Var_07    OAL  CAK  CAJ  CAI   175.68  30.0  2
 JZV  Var_08    HAY  CAY  CAS  CAT   -59.06  30.0  3
 JZV  Var_09    HAF  CAF  OAE  NAD   -62.28  30.0  3
 JZV  Var_10    HAM  CAM  OAL  CAK  -179.92  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
 JZV  plan-1  CAA  0.020
 JZV  plan-1  CAB  0.020
 JZV  plan-1  CAC  0.020
 JZV  plan-1  CAG  0.020
 JZV  plan-1  CAH  0.020
 JZV  plan-1  CAI  0.020
 JZV  plan-1  CAJ  0.020
 JZV  plan-1  CAP  0.020
 JZV  plan-1  HAA  0.020
 JZV  plan-1  HAB  0.020
 JZV  plan-1  HAC  0.020
 JZV  plan-1  HAG  0.020
 JZV  plan-2  CAS  0.020
 JZV  plan-2  CAT  0.020
 JZV  plan-2  CAU  0.020
 JZV  plan-2  CAV  0.020
 JZV  plan-2  CAW  0.020
 JZV  plan-2  CAZ  0.020
 JZV  plan-2  CBA  0.020
 JZV  plan-2  CBB  0.020
 JZV  plan-2  HAU  0.020
 JZV  plan-2  HAZ  0.020
 JZV  plan-2  HBA  0.020
 JZV  plan-2  HBB  0.020
 JZV  plan-3  NAD  0.020
 JZV  plan-3  OAE  0.020
 JZV  plan-3  CAI  0.020
 JZV  plan-3  CAJ  0.020
 JZV  plan-3  CAK  0.020
 JZV  plan-4  CAJ  0.020
 JZV  plan-4  CAK  0.020
 JZV  plan-4  OAL  0.020
 JZV  plan-4  OAN  0.020
 JZV  plan-5  OAQ  0.020
 JZV  plan-5  NAR  0.020
 JZV  plan-5  CAS  0.020
 JZV  plan-5  CAT  0.020
 JZV  plan-5  CAY  0.020

