# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jun 10 21:11:28 2020
#   Inital geometry file: a 137 line input string
#   Ligand name: N-(3-{[(1Z)-3,5-dimethoxycyclohexa-2,4-dien-1-ylidene]amino}quinoxalin-2-yl)-4-fluorobenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC1=CC(=CC(C1)=Nc2nc3ccccc3nc2N[S](=O)(=O)c4ccc(F)cc4)OC
#
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
 ZZP  ZZP  N-(3-{[(1Z)-3,5-dimethoxycyclohexa-2,4-dien-1-ylidene]amino}quinoxalin-2-yl)-4-fluorobenzenesulfonamide  ligand  51  32  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZZP
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
 ZZP  CAY   C  CH3   0  -0.447  -4.7680  -3.2682  -0.1370
 ZZP  OBE   O  O2    0  -0.442  -5.3922  -1.9957  -0.2560
 ZZP  CAK   C  C     0   0.504  -4.6725  -0.8956  -0.1359
 ZZP  CBF   C  C1    0  -0.510  -3.3148  -0.9014   0.1075
 ZZP  CAW   C  C1    0  -0.490  -5.4548   0.2972  -0.2855
 ZZP  CBB   C  C     0   0.439  -4.8380   1.4935  -0.1943
 ZZP  OBC   O  O2    0  -0.439  -5.4233   2.6735  -0.3098
 ZZP  CBD   C  CH3   0  -0.443  -6.8243   2.7211  -0.5455
 ZZP  CBA   C  CH2   0  -0.610  -3.3750   1.6065   0.0497
 ZZP  CAZ   C  C     0   0.270  -2.6159   0.3178   0.2248
 ZZP  NAX   N  N     0  -0.559  -1.3449   0.5013   0.4763
 ZZP  CAR   C  CR6   0   0.369  -0.4158  -0.4745   0.6472
 ZZP  NAS   N  N     0  -0.466  -0.5894  -1.7589   0.5160
 ZZP  CAT   C  CR66  0   0.261   0.4717  -2.5886   0.7020
 ZZP  CAU   C  CR16  0  -0.314   0.3028  -3.9777   0.5607
 ZZP  CAV   C  CR16  0  -0.261   1.3688  -4.8256   0.7425
 ZZP  CAQ   C  CR16  0  -0.265   2.6358  -4.3138   1.0692
 ZZP  CAP   C  CR16  0  -0.314   2.8227  -2.9591   1.2120
 ZZP  CAO   C  CR66  0   0.213   1.7446  -2.0781   1.0320
 ZZP  NAN   N  N     0  -0.436   1.9327  -0.7364   1.1777
 ZZP  CAM   C  CR6   0   0.433   0.9103   0.0263   0.9973
 ZZP  NAL   N  NC1   0  -0.853   1.0214   1.3913   1.1221
 ZZP  SAI   S  S     0   1.397   2.4442   2.2257   1.2876
 ZZP  OAJ   O  OS    0  -0.649   2.0416   3.6194   1.2201
 ZZP  OAH   O  OS    0  -0.632   3.1589   1.7395   2.4492
 ZZP  CAG   C  CR6   0  -0.224   3.3712   1.8236  -0.1586
 ZZP  CAF   C  CR16  0  -0.205   3.0601   2.4710  -1.3488
 ZZP  CAE   C  CR16  0  -0.402   3.7683   2.1623  -2.4961
 ZZP  CAB   C  CR6   0   0.553   4.7722   1.2126  -2.4188
 ZZP  FAA   F  F     0  -0.301   5.4583   0.9164  -3.5254
 ZZP  CAC   C  CR16  0  -0.406   5.0932   0.5623  -1.2421
 ZZP  CAD   C  CR16  0  -0.183   4.3796   0.8720  -0.0959
 ZZP  HAY1  H  HCH3  0   0.244  -4.0052  -3.4094  -0.9041
 ZZP  HAY2  H  HCH3  0   0.245  -4.3214  -3.4007   0.8495
 ZZP  HAY3  H  HCH3  0   0.274  -5.5548  -4.0034  -0.2763
 ZZP  HBF   H  H     0   0.310  -2.7686  -1.8229   0.2164
 ZZP  HAW   H  H     0   0.298  -6.5154   0.1913  -0.4661
 ZZP  HBA1  H  HCH2  0   0.315  -2.9240   2.1586  -0.7821
 ZZP  HBA2  H  HCH2  0   0.312  -3.2099   2.2347   0.9304
 ZZP  HBD1  H  HCH3  0   0.243  -7.3788   2.2589   0.2734
 ZZP  HBD2  H  HCH3  0   0.272  -7.0884   3.7725  -0.6087
 ZZP  HBD3  H  HCH3  0   0.243  -7.0852   2.2261  -1.4827
 ZZP  HAU   H  HCR6  0   0.256  -0.6783  -4.3583   0.3056
 ZZP  HAV   H  HCR6  0   0.260   1.2341  -5.8936   0.6334
 ZZP  HAQ   H  HCR6  0   0.260   3.4673  -4.9916   1.2098
 ZZP  HAP   H  HCR6  0   0.260   3.7929  -2.5512   1.4659
 ZZP  HAL   H  HNC1  0   0.436   0.1893   1.9178   0.8647
 ZZP  HAF   H  HCR6  0   0.298   2.2759   3.2143  -1.3943
 ZZP  HAD   H  HCR6  0   0.292   4.6130   0.3705   0.8316
 ZZP  HAE   H  HCR6  0   0.297   3.5478   2.6554  -3.4331
 ZZP  HAC   H  HCR6  0   0.297   5.8846  -0.1742  -1.2178

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
 ZZP  CAY  OBE   single    1.422  0.020  1.422
 ZZP  OBE  CAK   single    1.320  0.020  1.320
 ZZP  CAK  CBF   double    1.379  0.020  1.379
 ZZP  CAK  CAW   single    1.434  0.020  1.434
 ZZP  CBF  CAZ   single    1.410  0.020  1.410
 ZZP  CAW  CBB   double    1.349  0.020  1.349
 ZZP  CBB  OBC   single    1.322  0.020  1.322
 ZZP  CBB  CBA   single    1.487  0.020  1.487
 ZZP  OBC  CBD   single    1.422  0.020  1.422
 ZZP  CBA  CAZ   single    1.506  0.020  1.506
 ZZP  CAZ  NAX   double    1.309  0.020  1.309
 ZZP  NAX  CAR   single    1.358  0.020  1.358
 ZZP  CAR  NAS   aromatic  1.303  0.020  1.303
 ZZP  CAR  CAM   aromatic  1.460  0.020  1.460
 ZZP  NAS  CAT   aromatic  1.360  0.020  1.360
 ZZP  CAT  CAU   aromatic  1.407  0.020  1.407
 ZZP  CAT  CAO   aromatic  1.411  0.020  1.411
 ZZP  CAU  CAV   aromatic  1.374  0.020  1.374
 ZZP  CAV  CAQ   aromatic  1.405  0.020  1.405
 ZZP  CAQ  CAP   aromatic  1.375  0.020  1.375
 ZZP  CAP  CAO   aromatic  1.404  0.020  1.404
 ZZP  CAO  NAN   aromatic  1.363  0.020  1.363
 ZZP  NAN  CAM   aromatic  1.288  0.020  1.288
 ZZP  CAM  NAL   single    1.375  0.020  1.375
 ZZP  NAL  SAI   single    1.658  0.020  1.658
 ZZP  SAI  OAJ   double    1.452  0.020  1.452
 ZZP  SAI  OAH   double    1.448  0.020  1.448
 ZZP  SAI  CAG   single    1.764  0.020  1.764
 ZZP  CAG  CAF   aromatic  1.390  0.020  1.390
 ZZP  CAG  CAD   aromatic  1.388  0.020  1.388
 ZZP  CAF  CAE   aromatic  1.383  0.020  1.383
 ZZP  CAE  CAB   aromatic  1.384  0.020  1.384
 ZZP  CAB  FAA   single    1.335  0.020  1.335
 ZZP  CAB  CAC   aromatic  1.382  0.020  1.382
 ZZP  CAC  CAD   aromatic  1.385  0.020  1.385
 ZZP  CAY  HAY1  single    0.970  0.020  1.090
 ZZP  CAY  HAY2  single    0.970  0.020  1.090
 ZZP  CAY  HAY3  single    0.970  0.020  1.090
 ZZP  CBF  HBF   single    0.930  0.020  1.080
 ZZP  CAW  HAW   single    0.930  0.020  1.080
 ZZP  CBA  HBA1  single    0.970  0.020  1.090
 ZZP  CBA  HBA2  single    0.970  0.020  1.090
 ZZP  CBD  HBD1  single    0.970  0.020  1.090
 ZZP  CBD  HBD2  single    0.970  0.020  1.090
 ZZP  CBD  HBD3  single    0.970  0.020  1.090
 ZZP  CAU  HAU   single    0.930  0.020  1.080
 ZZP  CAV  HAV   single    0.930  0.020  1.080
 ZZP  CAQ  HAQ   single    0.930  0.020  1.080
 ZZP  CAP  HAP   single    0.930  0.020  1.080
 ZZP  NAL  HAL   single    0.860  0.020  1.020
 ZZP  CAF  HAF   single    0.930  0.020  1.080
 ZZP  CAD  HAD   single    0.930  0.020  1.080
 ZZP  CAE  HAE   single    0.930  0.020  1.080
 ZZP  CAC  HAC   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
 ZZP  HAY3  CAY  HAY2  109.29  3.000
 ZZP  HAY3  CAY  HAY1  109.20  3.000
 ZZP  HAY2  CAY  HAY1  109.51  3.000
 ZZP  HAY3  CAY  OBE   106.08  3.000
 ZZP  HAY2  CAY  OBE   111.34  3.000
 ZZP  HAY1  CAY  OBE   111.34  3.000
 ZZP  CAK   OBE  CAY   119.91  3.000
 ZZP  CAW   CAK  CBF   123.97  3.000
 ZZP  CAW   CAK  OBE   112.72  3.000
 ZZP  CBF   CAK  OBE   123.31  3.000
 ZZP  HBF   CBF  CAZ   118.69  3.000
 ZZP  HBF   CBF  CAK   121.39  3.000
 ZZP  CAZ   CBF  CAK   119.92  3.000
 ZZP  HAW   CAW  CBB   123.14  3.000
 ZZP  HAW   CAW  CAK   118.11  3.000
 ZZP  CBB   CAW  CAK   118.75  3.000
 ZZP  CBA   CBB  OBC   112.45  3.000
 ZZP  CBA   CBB  CAW   121.88  3.000
 ZZP  OBC   CBB  CAW   125.67  3.000
 ZZP  CBD   OBC  CBB   118.73  3.000
 ZZP  HBD3  CBD  HBD2  109.32  3.000
 ZZP  HBD3  CBD  HBD1  109.31  3.000
 ZZP  HBD2  CBD  HBD1  109.27  3.000
 ZZP  HBD3  CBD  OBC   111.27  3.000
 ZZP  HBD2  CBD  OBC   106.36  3.000
 ZZP  HBD1  CBD  OBC   111.23  3.000
 ZZP  HBA2  CBA  HBA1  105.05  3.000
 ZZP  HBA2  CBA  CAZ   108.76  3.000
 ZZP  HBA1  CBA  CAZ   108.19  3.000
 ZZP  HBA2  CBA  CBB   108.90  3.000
 ZZP  HBA1  CBA  CBB   108.58  3.000
 ZZP  CAZ   CBA  CBB   116.73  3.000
 ZZP  NAX   CAZ  CBA   113.07  3.000
 ZZP  NAX   CAZ  CBF   128.21  3.000
 ZZP  CBA   CAZ  CBF   118.71  3.000
 ZZP  CAR   NAX  CAZ   126.01  3.000
 ZZP  CAM   CAR  NAS   118.91  3.000
 ZZP  CAM   CAR  NAX   113.89  3.000
 ZZP  NAS   CAR  NAX   127.19  3.000
 ZZP  CAT   NAS  CAR   118.94  3.000
 ZZP  CAO   CAT  CAU   119.29  3.000
 ZZP  CAO   CAT  NAS   121.02  3.000
 ZZP  CAU   CAT  NAS   119.69  3.000
 ZZP  HAU   CAU  CAV   121.14  3.000
 ZZP  HAU   CAU  CAT   118.66  3.000
 ZZP  CAV   CAU  CAT   120.20  3.000
 ZZP  HAV   CAV  CAQ   119.69  3.000
 ZZP  HAV   CAV  CAU   119.95  3.000
 ZZP  CAQ   CAV  CAU   120.37  3.000
 ZZP  HAQ   CAQ  CAP   119.96  3.000
 ZZP  HAQ   CAQ  CAV   119.67  3.000
 ZZP  CAP   CAQ  CAV   120.37  3.000
 ZZP  HAP   CAP  CAO   118.80  3.000
 ZZP  HAP   CAP  CAQ   121.16  3.000
 ZZP  CAO   CAP  CAQ   120.04  3.000
 ZZP  NAN   CAO  CAP   119.89  3.000
 ZZP  NAN   CAO  CAT   120.39  3.000
 ZZP  CAP   CAO  CAT   119.72  3.000
 ZZP  CAM   NAN  CAO   117.29  3.000
 ZZP  NAL   CAM  NAN   120.72  3.000
 ZZP  NAL   CAM  CAR   115.82  3.000
 ZZP  NAN   CAM  CAR   123.46  3.000
 ZZP  HAL   NAL  SAI   117.82  3.000
 ZZP  HAL   NAL  CAM   115.11  3.000
 ZZP  SAI   NAL  CAM   125.31  3.000
 ZZP  CAG   SAI  OAH   108.77  3.000
 ZZP  CAG   SAI  OAJ   109.04  3.000
 ZZP  OAH   SAI  OAJ   119.76  3.000
 ZZP  CAG   SAI  NAL   104.74  3.000
 ZZP  OAH   SAI  NAL   109.56  3.000
 ZZP  OAJ   SAI  NAL   103.91  3.000
 ZZP  CAD   CAG  CAF   121.37  3.000
 ZZP  CAD   CAG  SAI   120.06  3.000
 ZZP  CAF   CAG  SAI   118.56  3.000
 ZZP  HAF   CAF  CAE   119.33  3.000
 ZZP  HAF   CAF  CAG   121.22  3.000
 ZZP  CAE   CAF  CAG   119.45  3.000
 ZZP  HAE   CAE  CAB   120.61  3.000
 ZZP  HAE   CAE  CAF   120.83  3.000
 ZZP  CAB   CAE  CAF   118.56  3.000
 ZZP  CAC   CAB  FAA   118.80  3.000
 ZZP  CAC   CAB  CAE   122.61  3.000
 ZZP  FAA   CAB  CAE   118.59  3.000
 ZZP  HAC   CAC  CAD   120.71  3.000
 ZZP  HAC   CAC  CAB   120.63  3.000
 ZZP  CAD   CAC  CAB   118.66  3.000
 ZZP  HAD   CAD  CAC   119.71  3.000
 ZZP  HAD   CAD  CAG   120.94  3.000
 ZZP  CAC   CAD  CAG   119.35  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
 ZZP  CONST_01  CAU   CAT  NAS  CAR  180.00   0.0  0
 ZZP  CONST_02  CAO   CAT  NAS  CAR    0.00   0.0  0
 ZZP  CONST_03  CAO   NAN  CAM  CAR    0.00   0.0  0
 ZZP  CONST_04  NAN   CAM  CAR  NAS    0.00   0.0  0
 ZZP  CONST_05  CAV   CAU  CAT  NAS  180.00   0.0  0
 ZZP  CONST_06  CAP   CAO  CAT  NAS  180.00   0.0  0
 ZZP  CONST_07  NAN   CAO  CAT  NAS    0.00   0.0  0
 ZZP  CONST_08  CAM   CAR  NAS  CAT    0.00   0.0  0
 ZZP  CONST_09  CAQ   CAV  CAU  CAT    0.00   0.0  0
 ZZP  CONST_10  CAQ   CAP  CAO  CAT    0.00   0.0  0
 ZZP  CONST_11  CAM   NAN  CAO  CAT    0.00   0.0  0
 ZZP  CONST_12  CAP   CAO  CAT  CAU    0.00   0.0  0
 ZZP  CONST_13  NAN   CAO  CAT  CAU  180.00   0.0  0
 ZZP  CONST_14  CAP   CAQ  CAV  CAU    0.00   0.0  0
 ZZP  CONST_15  CAO   CAT  CAU  CAV    0.00   0.0  0
 ZZP  CONST_16  CAO   CAP  CAQ  CAV    0.00   0.0  0
 ZZP  CONST_17  NAN   CAO  CAP  CAQ  180.00   0.0  0
 ZZP  CONST_18  CAM   NAN  CAO  CAP  180.00   0.0  0
 ZZP  CONST_19  CAB   CAE  CAF  CAG    0.00   0.0  0
 ZZP  CONST_20  CAB   CAC  CAD  CAG    0.00   0.0  0
 ZZP  CONST_21  CAC   CAD  CAG  CAF    0.00   0.0  0
 ZZP  CONST_22  CAC   CAB  CAE  CAF    0.00   0.0  0
 ZZP  CONST_23  CAD   CAG  CAF  CAE    0.00   0.0  0
 ZZP  CONST_24  CAD   CAC  CAB  CAE    0.00   0.0  0
 ZZP  CONST_25  CAT   NAS  CAR  NAX  180.00   0.0  0
 ZZP  CONST_26  NAN   CAM  CAR  NAX  180.00   0.0  0
 ZZP  CONST_27  NAL   CAM  CAR  NAS  180.00   0.0  0
 ZZP  CONST_28  NAL   CAM  NAN  CAO  180.00   0.0  0
 ZZP  CONST_29  CAE   CAF  CAG  SAI  180.00   0.0  0
 ZZP  CONST_30  CAC   CAD  CAG  SAI  180.00   0.0  0
 ZZP  CONST_31  FAA   CAB  CAE  CAF  180.00   0.0  0
 ZZP  CONST_32  CAD   CAC  CAB  FAA  180.00   0.0  0
 ZZP  CONST_33  HAU   CAU  CAT  NAS    0.00   0.0  0
 ZZP  CONST_34  HAV   CAV  CAU  CAT  180.00   0.0  0
 ZZP  CONST_35  HAP   CAP  CAO  CAT  180.00   0.0  0
 ZZP  CONST_36  HAQ   CAQ  CAV  CAU  180.00   0.0  0
 ZZP  CONST_37  HAE   CAE  CAF  CAG  180.00   0.0  0
 ZZP  CONST_38  HAC   CAC  CAD  CAG  180.00   0.0  0
 ZZP  CONST_39  HAD   CAD  CAG  CAF  180.00   0.0  0
 ZZP  CONST_40  HAF   CAF  CAE  CAB  180.00   0.0  0
 ZZP  CONST_41  SAI   NAL  CAM  CAR  180.00   0.0  0
 ZZP  CONST_42  SAI   NAL  CAM  NAN    0.00   0.0  0
 ZZP  CONST_43  HAL   NAL  CAM  CAR    0.00   0.0  0
 ZZP  Var_01    CBA   CAZ  CBF  CAK   -1.31  30.0  1
 ZZP  Var_02    CBA   CBB  CAW  CAK    0.29  30.0  1
 ZZP  Var_03    CBB   CAW  CAK  CBF    0.47  30.0  1
 ZZP  Var_04    CBB   CBA  CAZ  CBF    1.95  30.0  1
 ZZP  Var_05    CAZ   CBF  CAK  CAW    0.08  30.0  1
 ZZP  Var_06    CAZ   CBA  CBB  CAW   -1.47  30.0  1
 ZZP  Var_07    NAS   CAR  NAX  CAZ    4.46  30.0  2
 ZZP  Var_08    CBF   CAK  OBE  CAY   -0.15  30.0  3
 ZZP  Var_09    CAG   SAI  NAL  CAM   59.11  30.0  3
 ZZP  Var_10    CAF   CAG  SAI  NAL   78.81  30.0  2
 ZZP  Var_11    HAY1  CAY  OBE  CAK  -61.05  30.0  3
 ZZP  Var_12    HBD1  CBD  OBC  CBB   61.30  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
 ZZP  plan-1  SAI  0.020
 ZZP  plan-1  CAG  0.020
 ZZP  plan-1  CAF  0.020
 ZZP  plan-1  CAE  0.020
 ZZP  plan-1  CAB  0.020
 ZZP  plan-1  FAA  0.020
 ZZP  plan-1  CAC  0.020
 ZZP  plan-1  CAD  0.020
 ZZP  plan-1  HAF  0.020
 ZZP  plan-1  HAD  0.020
 ZZP  plan-1  HAE  0.020
 ZZP  plan-1  HAC  0.020
 ZZP  plan-2  NAX  0.020
 ZZP  plan-2  CAR  0.020
 ZZP  plan-2  NAS  0.020
 ZZP  plan-2  CAT  0.020
 ZZP  plan-2  CAU  0.020
 ZZP  plan-2  CAV  0.020
 ZZP  plan-2  CAQ  0.020
 ZZP  plan-2  CAP  0.020
 ZZP  plan-2  CAO  0.020
 ZZP  plan-2  NAN  0.020
 ZZP  plan-2  CAM  0.020
 ZZP  plan-2  NAL  0.020
 ZZP  plan-2  HAU  0.020
 ZZP  plan-2  HAV  0.020
 ZZP  plan-2  HAQ  0.020
 ZZP  plan-2  HAP  0.020
 ZZP  plan-3  CAM  0.020
 ZZP  plan-3  NAL  0.020
 ZZP  plan-3  SAI  0.020
 ZZP  plan-3  HAL  0.020

