# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 06:46:40 2021
#   Inital geometry file: a 146 line input string
#   Ligand name: 2-[[3-[(2~{E})-2-[1,3-bis(oxidanylidene)-1-phenyl-butan-2-ylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)C(=N\Nc1cccc(c1)[S](=O)(=O)Nc2ccccc2C(O)=O)/C(=O)c3ccccc3
#
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
 E83  E83  '2-[[3-[(2~{E})-2-[1,3-bis(oxidanylidene)-1-phenyl-butan-2-ylidene]hydrazinyl]phenyl]sulfonylamino]benzoic acid'  ligand  52  33  .  2022-03-18  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_E83
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
 E83  CAB  C  CR6   0  -0.197   7.8901  -10.3056  -20.5154
 E83  CAC  C  CR16  0  -0.253   6.7591  -10.8575  -19.9330
 E83  CAD  C  CR16  0  -0.233   5.5165  -10.4011  -20.3502
 E83  CAE  C  CR16  0  -0.291   5.4041   -9.4040  -21.3033
 E83  CAF  C  CR6   0   0.433   6.5550   -8.8558  -21.8653
 E83  CAG  C  CR16  0  -0.319   7.8088   -9.3167  -21.4848
 E83  CAJ  C  C     0  -0.054   5.2218   -6.4441  -24.0989
 E83  CAK  C  C     0   0.343   3.8109   -6.0459  -24.3066
 E83  CAL  C  CR6   0   0.007   2.7362   -7.0462  -24.0476
 E83  CAM  C  CR16  0  -0.278   1.5147   -6.5901  -23.5529
 E83  CAN  C  CR16  0  -0.245   0.4697   -7.4754  -23.3394
 E83  CAO  C  CR16  0  -0.250   0.6246   -8.8213  -23.6471
 E83  CAP  C  CR16  0  -0.243   1.8290   -9.2781  -24.1659
 E83  CAQ  C  CR16  0  -0.258   2.8835   -8.3982  -24.3572
 E83  CAS  C  C     0   0.413   6.3550   -5.7854  -24.7834
 E83  CAT  C  CH3   0  -0.772   6.1183   -4.8057  -25.8924
 E83  CAW  C  CR6   0   0.234   9.9980   -8.2707  -19.2344
 E83  CAX  C  CR16  0  -0.232  11.1973   -7.9106  -19.8380
 E83  CAY  C  CR16  0  -0.254  11.3777   -6.6361  -20.3493
 E83  CAZ  C  CR16  0  -0.233  10.3550   -5.7027  -20.2633
 E83  CBA  C  CR16  0  -0.270   9.1571   -6.0531  -19.6665
 E83  CBB  C  CR6   0  -0.052   8.9579   -7.3299  -19.1434
 E83  CBC  C  C     0   0.528   7.6181   -7.5926  -18.5492
 E83  NAH  N  NH1   0  -0.545   6.5019   -7.8373  -22.8137
 E83  NAI  N  N     0  -0.146   5.3685   -7.3889  -23.2130
 E83  NAV  N  NC1   0  -0.803   9.8789   -9.6117  -18.7869
 E83  OAR  O  O     0  -0.396   3.5209   -4.9171  -24.6547
 E83  OAU  O  O     0  -0.436   7.4969   -6.0836  -24.4576
 E83  OBD  O  O     0  -0.416   6.6287   -6.9774  -18.8542
 E83  OBE  O  OH1   0  -0.605   7.6227   -8.5475  -17.6262
 E83  OBF  O  OS    0  -0.640   9.3772  -12.0159  -19.1836
 E83  OBG  O  OS    0  -0.632  10.4375  -10.6429  -21.0125
 E83  SAA  S  S     0   1.359   9.4920  -10.7731  -19.9216
 E83  H1   H  HCR6  0   0.291   6.8337  -11.6228  -19.1739
 E83  H2   H  HCR6  0   0.283   4.6202  -10.8260  -19.9199
 E83  H3   H  HCR6  0   0.293   4.4290   -9.0505  -21.6083
 E83  H4   H  HCR6  0   0.307   8.6995   -8.9036  -21.9411
 E83  H5   H  HCR6  0   0.263   1.3848   -5.5418  -23.3173
 E83  H6   H  HCR6  0   0.262  -0.4670   -7.1145  -22.9358
 E83  H7   H  HCR6  0   0.264  -0.1923   -9.5126  -23.4862
 E83  H8   H  HCR6  0   0.263   1.9501  -10.3227  -24.4202
 E83  H9   H  HCR6  0   0.261   3.8121   -8.7700  -24.7679
 E83  H10  H  HCH3  0   0.261   7.0568   -4.6227  -26.4116
 E83  H11  H  HCH3  0   0.263   5.3777   -5.1691  -26.6041
 E83  H12  H  HCH3  0   0.276   5.7453   -3.8617  -25.4957
 E83  H13  H  HCR6  0   0.278  11.9953   -8.6371  -19.8926
 E83  H14  H  HCR6  0   0.274  12.3205   -6.3716  -20.8088
 E83  H15  H  HCR6  0   0.272  10.4897   -4.7043  -20.6565
 E83  H16  H  HCR6  0   0.276   8.3600   -5.3255  -19.6021
 E83  H17  H  HNH1  0   0.429   7.3590   -7.4430  -23.2002
 E83  H18  H  HNC1  0   0.425   9.3206   -9.7312  -17.9473
 E83  H19  H  HOH1  0   0.494   6.7275   -8.6909  -17.2815

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
 E83  CAT  CAS  single    1.499  0.020  1.499
 E83  OAR  CAK  double    1.216  0.020  1.216
 E83  CAS  OAU  double    1.224  0.020  1.224
 E83  CAS  CAJ  single    1.479  0.020  1.479
 E83  CAK  CAJ  single    1.481  0.020  1.481
 E83  CAK  CAL  single    1.491  0.020  1.491
 E83  CAQ  CAL  aromatic  1.395  0.020  1.395
 E83  CAQ  CAP  aromatic  1.387  0.020  1.387
 E83  CAJ  NAI  double    1.303  0.020  1.303
 E83  CAL  CAM  aromatic  1.395  0.020  1.395
 E83  CAP  CAO  aromatic  1.389  0.020  1.389
 E83  NAI  NAH  single    1.283  0.020  1.283
 E83  CAM  CAN  aromatic  1.386  0.020  1.386
 E83  CAO  CAN  aromatic  1.389  0.020  1.389
 E83  NAH  CAF  single    1.393  0.020  1.393
 E83  CAF  CAG  aromatic  1.389  0.020  1.389
 E83  CAF  CAE  aromatic  1.393  0.020  1.393
 E83  CAG  CAB  aromatic  1.387  0.020  1.387
 E83  CAE  CAD  aromatic  1.384  0.020  1.384
 E83  OBG  SAA  double    1.450  0.020  1.450
 E83  CAB  SAA  single    1.771  0.020  1.771
 E83  CAB  CAC  aromatic  1.387  0.020  1.387
 E83  CAD  CAC  aromatic  1.388  0.020  1.388
 E83  SAA  OBF  double    1.450  0.020  1.450
 E83  SAA  NAV  single    1.669  0.020  1.669
 E83  CAY  CAX  aromatic  1.385  0.020  1.385
 E83  CAY  CAZ  aromatic  1.387  0.020  1.387
 E83  CAX  CAW  aromatic  1.390  0.020  1.390
 E83  CAZ  CBA  aromatic  1.383  0.020  1.383
 E83  CAW  NAV  single    1.419  0.020  1.419
 E83  CAW  CBB  aromatic  1.405  0.020  1.405
 E83  CBA  CBB  aromatic  1.394  0.020  1.394
 E83  CBB  CBC  single    1.489  0.020  1.489
 E83  CBC  OBD  double    1.204  0.020  1.204
 E83  CBC  OBE  single    1.328  0.020  1.328
 E83  CAC  H1   single    0.930  0.020  1.080
 E83  CAD  H2   single    0.930  0.020  1.080
 E83  CAE  H3   single    0.930  0.020  1.080
 E83  CAG  H4   single    0.930  0.020  1.080
 E83  CAM  H5   single    0.930  0.020  1.080
 E83  CAN  H6   single    0.930  0.020  1.080
 E83  CAO  H7   single    0.930  0.020  1.080
 E83  CAP  H8   single    0.930  0.020  1.080
 E83  CAQ  H9   single    0.930  0.020  1.080
 E83  CAT  H10  single    0.970  0.020  1.090
 E83  CAT  H11  single    0.970  0.020  1.090
 E83  CAT  H12  single    0.970  0.020  1.090
 E83  CAX  H13  single    0.930  0.020  1.080
 E83  CAY  H14  single    0.930  0.020  1.080
 E83  CAZ  H15  single    0.930  0.020  1.080
 E83  CBA  H16  single    0.930  0.020  1.080
 E83  NAH  H17  single    0.860  0.020  1.020
 E83  NAV  H18  single    0.890  0.020  1.040
 E83  OBE  H19  single    0.850  0.020  0.980

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
 E83  SAA  CAB  CAG  118.39  3.000
 E83  SAA  CAB  CAC  119.46  3.000
 E83  CAG  CAB  CAC  121.97  3.000
 E83  H1   CAC  CAD  120.39  3.000
 E83  H1   CAC  CAB  121.37  3.000
 E83  CAD  CAC  CAB  118.24  3.000
 E83  H2   CAD  CAE  119.33  3.000
 E83  H2   CAD  CAC  119.56  3.000
 E83  CAE  CAD  CAC  121.11  3.000
 E83  H3   CAE  CAF  120.17  3.000
 E83  H3   CAE  CAD  120.21  3.000
 E83  CAF  CAE  CAD  119.62  3.000
 E83  NAH  CAF  CAG  117.62  3.000
 E83  CAG  CAF  CAE  120.30  3.000
 E83  NAH  CAF  CAE  122.07  3.000
 E83  H4   CAG  CAF  120.04  3.000
 E83  H4   CAG  CAB  121.22  3.000
 E83  CAF  CAG  CAB  118.75  3.000
 E83  NAI  CAJ  CAS  123.45  3.000
 E83  NAI  CAJ  CAK  113.42  3.000
 E83  CAS  CAJ  CAK  123.06  3.000
 E83  OAR  CAK  CAL  120.03  3.000
 E83  CAL  CAK  CAJ  118.82  3.000
 E83  OAR  CAK  CAJ  121.13  3.000
 E83  CAQ  CAL  CAM  119.22  3.000
 E83  CAM  CAL  CAK  118.27  3.000
 E83  CAQ  CAL  CAK  122.39  3.000
 E83  H5   CAM  CAN  119.65  3.000
 E83  H5   CAM  CAL  119.94  3.000
 E83  CAN  CAM  CAL  120.41  3.000
 E83  H6   CAN  CAO  120.15  3.000
 E83  H6   CAN  CAM  119.81  3.000
 E83  CAO  CAN  CAM  120.04  3.000
 E83  H7   CAO  CAP  120.01  3.000
 E83  H7   CAO  CAN  120.11  3.000
 E83  CAP  CAO  CAN  119.88  3.000
 E83  H8   CAP  CAQ  119.68  3.000
 E83  H8   CAP  CAO  120.17  3.000
 E83  CAQ  CAP  CAO  120.15  3.000
 E83  H9   CAQ  CAP  119.16  3.000
 E83  H9   CAQ  CAL  120.55  3.000
 E83  CAP  CAQ  CAL  120.28  3.000
 E83  OAU  CAS  CAT  120.23  3.000
 E83  OAU  CAS  CAJ  118.89  3.000
 E83  CAT  CAS  CAJ  120.85  3.000
 E83  H12  CAT  H11  107.10  3.000
 E83  H12  CAT  H10  108.86  3.000
 E83  H11  CAT  H10  109.31  3.000
 E83  H12  CAT  CAS  110.55  3.000
 E83  H11  CAT  CAS  111.88  3.000
 E83  H10  CAT  CAS  109.08  3.000
 E83  NAV  CAW  CBB  123.38  3.000
 E83  CBB  CAW  CAX  119.55  3.000
 E83  NAV  CAW  CAX  117.02  3.000
 E83  H13  CAX  CAY  120.26  3.000
 E83  H13  CAX  CAW  119.01  3.000
 E83  CAY  CAX  CAW  120.73  3.000
 E83  H14  CAY  CAZ  120.29  3.000
 E83  H14  CAY  CAX  119.69  3.000
 E83  CAZ  CAY  CAX  120.01  3.000
 E83  H15  CAZ  CBA  119.90  3.000
 E83  H15  CAZ  CAY  120.45  3.000
 E83  CBA  CAZ  CAY  119.65  3.000
 E83  H16  CBA  CBB  119.25  3.000
 E83  H16  CBA  CAZ  119.58  3.000
 E83  CBB  CBA  CAZ  121.17  3.000
 E83  CBC  CBB  CBA  116.10  3.000
 E83  CBC  CBB  CAW  125.00  3.000
 E83  CBA  CBB  CAW  118.88  3.000
 E83  OBE  CBC  OBD  123.11  3.000
 E83  OBE  CBC  CBB  113.64  3.000
 E83  OBD  CBC  CBB  123.23  3.000
 E83  H17  NAH  NAI  119.32  3.000
 E83  H17  NAH  CAF  120.59  3.000
 E83  NAI  NAH  CAF  120.09  3.000
 E83  NAH  NAI  CAJ  124.36  3.000
 E83  H18  NAV  SAA  110.66  3.000
 E83  H18  NAV  CAW  114.72  3.000
 E83  SAA  NAV  CAW  117.56  3.000
 E83  H19  OBE  CBC  110.49  3.000
 E83  OBG  SAA  OBF  120.78  3.000
 E83  OBF  SAA  NAV  105.59  3.000
 E83  OBG  SAA  NAV  107.33  3.000
 E83  NAV  SAA  CAB  104.71  3.000
 E83  OBF  SAA  CAB  108.98  3.000
 E83  OBG  SAA  CAB  108.30  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
 E83  CONST_01  CAE  CAF  CAG  CAB     0.00   0.0  0
 E83  CONST_02  CAE  CAD  CAC  CAB     0.00   0.0  0
 E83  CONST_03  CAF  CAG  CAB  CAC     0.00   0.0  0
 E83  CONST_04  CAF  CAE  CAD  CAC     0.00   0.0  0
 E83  CONST_05  CAG  CAF  CAE  CAD     0.00   0.0  0
 E83  CONST_06  CAG  CAB  CAC  CAD     0.00   0.0  0
 E83  CONST_07  CAO  CAP  CAQ  CAL     0.00   0.0  0
 E83  CONST_08  CAO  CAN  CAM  CAL     0.00   0.0  0
 E83  CONST_09  CAP  CAQ  CAL  CAM     0.00   0.0  0
 E83  CONST_10  CAP  CAO  CAN  CAM     0.00   0.0  0
 E83  CONST_11  CAQ  CAL  CAM  CAN     0.00   0.0  0
 E83  CONST_12  CAQ  CAP  CAO  CAN     0.00   0.0  0
 E83  CONST_13  CAZ  CAY  CAX  CAW     0.00   0.0  0
 E83  CONST_14  CAZ  CBA  CBB  CAW     0.00   0.0  0
 E83  CONST_15  CBA  CAZ  CAY  CAX     0.00   0.0  0
 E83  CONST_16  CBA  CBB  CAW  CAX     0.00   0.0  0
 E83  CONST_17  CBB  CAW  CAX  CAY     0.00   0.0  0
 E83  CONST_18  CBB  CBA  CAZ  CAY     0.00   0.0  0
 E83  CONST_19  NAH  CAF  CAG  CAB   180.00   0.0  0
 E83  CONST_20  NAH  CAF  CAE  CAD   180.00   0.0  0
 E83  CONST_21  SAA  CAB  CAC  CAD   180.00   0.0  0
 E83  CONST_22  SAA  CAB  CAG  CAF   180.00   0.0  0
 E83  CONST_23  CAP  CAQ  CAL  CAK   180.00   0.0  0
 E83  CONST_24  CAN  CAM  CAL  CAK   180.00   0.0  0
 E83  CONST_25  CBC  CBB  CAW  CAX   180.00   0.0  0
 E83  CONST_26  NAV  CAW  CAX  CAY   180.00   0.0  0
 E83  CONST_27  CBC  CBB  CBA  CAZ   180.00   0.0  0
 E83  CONST_28  NAV  CAW  CBB  CBA   180.00   0.0  0
 E83  CONST_29  H2   CAD  CAC  CAB   180.00   0.0  0
 E83  CONST_30  H4   CAG  CAB  CAC   180.00   0.0  0
 E83  CONST_31  H3   CAE  CAD  CAC   180.00   0.0  0
 E83  CONST_32  H1   CAC  CAD  CAE   180.00   0.0  0
 E83  CONST_33  H8   CAP  CAQ  CAL   180.00   0.0  0
 E83  CONST_34  H6   CAN  CAM  CAL   180.00   0.0  0
 E83  CONST_35  H9   CAQ  CAL  CAM   180.00   0.0  0
 E83  CONST_36  H7   CAO  CAN  CAM   180.00   0.0  0
 E83  CONST_37  H5   CAM  CAN  CAO   180.00   0.0  0
 E83  CONST_38  H14  CAY  CAX  CAW   180.00   0.0  0
 E83  CONST_39  H16  CBA  CBB  CAW   180.00   0.0  0
 E83  CONST_40  H15  CAZ  CAY  CAX   180.00   0.0  0
 E83  CONST_41  H13  CAX  CAY  CAZ   180.00   0.0  0
 E83  CONST_42  NAI  NAH  CAF  CAE     0.00   0.0  0
 E83  CONST_43  NAI  NAH  CAF  CAG   180.00   0.0  0
 E83  CONST_46  H17  NAH  CAF  CAE   180.00   0.0  0
 E83  CONST_48  CAJ  NAI  NAH  CAF   180.00   0.0  0
 E83  CONST_49  H19  OBE  CBC  CBB   180.00   0.0  0
 E83  Var_01    CAW  NAV  SAA  CAB   -62.43  30.0  3
 E83  Var_02    OBG  SAA  CAB  CAC   151.93  30.0  2
 E83  Var_03    CAQ  CAL  CAK  CAJ   -37.31  30.0  2
 E83  Var_04    OBD  CBC  CBB  CAW  -154.65  30.0  2
 E83  Var_05    CAS  CAJ  CAK  CAL   155.61  30.0  2
 E83  Var_06    CAT  CAS  CAJ  CAK    -9.42  30.0  2
 E83  Var_07    H10  CAT  CAS  CAJ  -166.59  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
 E83  plan-1  CAB  0.020
 E83  plan-1  CAC  0.020
 E83  plan-1  CAD  0.020
 E83  plan-1  CAE  0.020
 E83  plan-1  CAF  0.020
 E83  plan-1  CAG  0.020
 E83  plan-1  NAH  0.020
 E83  plan-1  SAA  0.020
 E83  plan-1  H1   0.020
 E83  plan-1  H2   0.020
 E83  plan-1  H3   0.020
 E83  plan-1  H4   0.020
 E83  plan-2  CAJ  0.020
 E83  plan-2  CAK  0.020
 E83  plan-2  CAS  0.020
 E83  plan-2  NAH  0.020
 E83  plan-2  NAI  0.020
 E83  plan-3  CAK  0.020
 E83  plan-3  CAL  0.020
 E83  plan-3  CAM  0.020
 E83  plan-3  CAN  0.020
 E83  plan-3  CAO  0.020
 E83  plan-3  CAP  0.020
 E83  plan-3  CAQ  0.020
 E83  plan-3  H5   0.020
 E83  plan-3  H6   0.020
 E83  plan-3  H7   0.020
 E83  plan-3  H8   0.020
 E83  plan-3  H9   0.020
 E83  plan-4  CAW  0.020
 E83  plan-4  CAX  0.020
 E83  plan-4  CAY  0.020
 E83  plan-4  CAZ  0.020
 E83  plan-4  CBA  0.020
 E83  plan-4  CBB  0.020
 E83  plan-4  CBC  0.020
 E83  plan-4  NAV  0.020
 E83  plan-4  H13  0.020
 E83  plan-4  H14  0.020
 E83  plan-4  H15  0.020
 E83  plan-4  H16  0.020
 E83  plan-5  CAF  0.020
 E83  plan-5  NAH  0.020
 E83  plan-5  NAI  0.020
 E83  plan-5  H17  0.020
 E83  plan-6  CAW  0.020
 E83  plan-6  NAV  0.020
 E83  plan-6  SAA  0.020
 E83  plan-6  H18  0.020
 E83  plan-7  CAJ  0.020
 E83  plan-7  CAK  0.020
 E83  plan-7  CAL  0.020
 E83  plan-7  OAR  0.020
 E83  plan-8  CAJ  0.020
 E83  plan-8  CAS  0.020
 E83  plan-8  CAT  0.020
 E83  plan-8  OAU  0.020
 E83  plan-9  CBB  0.020
 E83  plan-9  CBC  0.020
 E83  plan-9  OBD  0.020
 E83  plan-9  OBE  0.020
 E83  plan-9  H19  0.020

