# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 00:40:39 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: ~{N}-[4,5-bis(oxidanylidene)cyclohexen-1-yl]-4-phenyl-benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1CC=C(CC1=O)N[S](=O)(=O)c2ccc(cc2)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
 7FY  7FY  ~{N}-[4,5-bis(oxidanylidene)cyclohexen-1-yl]-4-phenyl-benzenesulfonamide  ligand  39  24  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7FY
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
 7FY  CAG  C  CH2   0  -0.636   2.1224  -0.8112   0.9976
 7FY  CAW  C  C     0   0.344   2.4179  -2.2502   0.6782
 7FY  OAD  O  O     0  -0.348   2.0900  -3.1528   1.4009
 7FY  CAR  C  C     0   0.341   3.1712  -2.5901  -0.6236
 7FY  OAA  O  O     0  -0.346   3.6244  -3.6965  -0.7463
 7FY  CAE  C  CH2   0  -0.619   3.2640  -1.5282  -1.6761
 7FY  CAF  C  C1    0  -0.264   3.2255  -0.1343  -1.1402
 7FY  CAS  C  C     0   0.268   2.7009   0.1840   0.0386
 7FY  NAQ  N  NC1   0  -0.779   2.6161   1.5379   0.4507
 7FY  SAX  S  S     0   1.369   1.5156   2.5478  -0.2875
 7FY  OAB  O  OS    0  -0.649   1.5007   3.7503   0.5265
 7FY  OAC  O  OS    0  -0.636   1.8560   2.6227  -1.6951
 7FY  CAV  C  CR6   0  -0.232  -0.0390   1.7224  -0.1436
 7FY  CAP  C  CR16  0  -0.207  -0.4790   0.8970  -1.1692
 7FY  CAN  C  CR16  0  -0.296  -1.6635   0.1973  -1.0101
 7FY  CAO  C  CR16  0  -0.219  -0.7695   1.8576   1.0308
 7FY  CAM  C  CR16  0  -0.297  -1.9515   1.1545   1.1730
 7FY  CAU  C  CR6   0   0.103  -2.4166   0.3129   0.1591
 7FY  CAT  C  CR6   0   0.088  -3.6802  -0.4320   0.3198
 7FY  CAK  C  CR16  0  -0.305  -3.8132  -1.7266  -0.1848
 7FY  CAI  C  CR16  0  -0.239  -5.0019  -2.4250  -0.0347
 7FY  CAH  C  CR16  0  -0.261  -6.0785  -1.8402   0.6193
 7FY  CAJ  C  CR16  0  -0.240  -5.9575  -0.5522   1.1241
 7FY  CAL  C  CR16  0  -0.306  -4.7679   0.1454   0.9771
 7FY  H1   H  HCH2  0   0.308   1.0327  -0.6925   1.0593
 7FY  H2   H  HCH2  0   0.316   2.4889  -0.6213   2.0127
 7FY  H3   H  HCH2  0   0.301   4.1654  -1.6904  -2.2691
 7FY  H4   H  HCH2  0   0.312   2.4258  -1.6860  -2.3694
 7FY  H5   H  H     0   0.284   3.6354   0.6408  -1.7730
 7FY  H6   H  HNC1  0   0.421   2.6271   1.6815   1.4556
 7FY  H7   H  HCR6  0   0.288   0.0794   0.8042  -2.0903
 7FY  H8   H  HCR6  0   0.272  -2.0132  -0.4255  -1.8228
 7FY  H9   H  HCR6  0   0.288  -0.4285   2.4984   1.8330
 7FY  H10  H  HCR6  0   0.273  -2.5091   1.2502   2.0955
 7FY  H11  H  HCR6  0   0.259  -2.9773  -2.2037  -0.6806
 7FY  H12  H  HCR6  0   0.261  -5.0860  -3.4308  -0.4249
 7FY  H13  H  HCR6  0   0.261  -7.0066  -2.3849   0.7338
 7FY  H14  H  HCR6  0   0.261  -6.7931  -0.0853   1.6289
 7FY  H15  H  HCR6  0   0.260  -4.6958   1.1568   1.3573

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
 7FY  OAA  CAR  double    1.202  0.020  1.202
 7FY  OAD  CAW  double    1.202  0.020  1.202
 7FY  CAR  CAW  single    1.542  0.020  1.542
 7FY  CAR  CAE  single    1.498  0.020  1.498
 7FY  CAW  CAG  single    1.503  0.020  1.503
 7FY  CAE  CAF  single    1.494  0.020  1.494
 7FY  CAG  CAS  single    1.498  0.020  1.498
 7FY  CAF  CAS  double    1.329  0.020  1.329
 7FY  CAS  NAQ  single    1.418  0.020  1.418
 7FY  NAQ  SAX  single    1.666  0.020  1.666
 7FY  OAB  SAX  double    1.452  0.020  1.452
 7FY  SAX  CAV  single    1.766  0.020  1.766
 7FY  SAX  OAC  double    1.450  0.020  1.450
 7FY  CAP  CAV  aromatic  1.388  0.020  1.388
 7FY  CAP  CAN  aromatic  1.385  0.020  1.385
 7FY  CAV  CAO  aromatic  1.390  0.020  1.390
 7FY  CAN  CAU  aromatic  1.395  0.020  1.395
 7FY  CAO  CAM  aromatic  1.383  0.020  1.383
 7FY  CAU  CAM  aromatic  1.397  0.020  1.397
 7FY  CAU  CAT  single    1.476  0.020  1.476
 7FY  CAT  CAL  aromatic  1.396  0.020  1.396
 7FY  CAT  CAK  aromatic  1.396  0.020  1.396
 7FY  CAL  CAJ  aromatic  1.387  0.020  1.387
 7FY  CAK  CAI  aromatic  1.387  0.020  1.387
 7FY  CAJ  CAH  aromatic  1.389  0.020  1.389
 7FY  CAI  CAH  aromatic  1.389  0.020  1.389
 7FY  CAG  H1   single    0.970  0.020  1.090
 7FY  CAG  H2   single    0.970  0.020  1.090
 7FY  CAE  H3   single    0.970  0.020  1.090
 7FY  CAE  H4   single    0.970  0.020  1.090
 7FY  CAF  H5   single    0.930  0.020  1.080
 7FY  NAQ  H6   single    0.890  0.020  1.040
 7FY  CAP  H7   single    0.930  0.020  1.080
 7FY  CAN  H8   single    0.930  0.020  1.080
 7FY  CAO  H9   single    0.930  0.020  1.080
 7FY  CAM  H10  single    0.930  0.020  1.080
 7FY  CAK  H11  single    0.930  0.020  1.080
 7FY  CAI  H12  single    0.930  0.020  1.080
 7FY  CAH  H13  single    0.930  0.020  1.080
 7FY  CAJ  H14  single    0.930  0.020  1.080
 7FY  CAL  H15  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
 7FY  H2   CAG  H1   105.14  3.000
 7FY  H2   CAG  CAS  110.41  3.000
 7FY  H1   CAG  CAS  110.33  3.000
 7FY  H2   CAG  CAW  107.27  3.000
 7FY  H1   CAG  CAW  108.09  3.000
 7FY  CAS  CAG  CAW  115.09  3.000
 7FY  CAR  CAW  OAD  118.39  3.000
 7FY  CAR  CAW  CAG  119.10  3.000
 7FY  OAD  CAW  CAG  122.51  3.000
 7FY  CAE  CAR  OAA  123.88  3.000
 7FY  CAE  CAR  CAW  117.86  3.000
 7FY  OAA  CAR  CAW  118.25  3.000
 7FY  H4   CAE  H3   105.42  3.000
 7FY  H4   CAE  CAF  109.91  3.000
 7FY  H3   CAE  CAF  110.79  3.000
 7FY  H4   CAE  CAR  107.11  3.000
 7FY  H3   CAE  CAR  109.13  3.000
 7FY  CAF  CAE  CAR  114.06  3.000
 7FY  H5   CAF  CAS  119.80  3.000
 7FY  H5   CAF  CAE  116.69  3.000
 7FY  CAS  CAF  CAE  123.50  3.000
 7FY  NAQ  CAS  CAF  120.68  3.000
 7FY  NAQ  CAS  CAG  115.16  3.000
 7FY  CAF  CAS  CAG  124.13  3.000
 7FY  H6   NAQ  SAX  111.10  3.000
 7FY  H6   NAQ  CAS  114.97  3.000
 7FY  SAX  NAQ  CAS  119.31  3.000
 7FY  CAV  SAX  OAC  108.05  3.000
 7FY  OAC  SAX  OAB  120.25  3.000
 7FY  CAV  SAX  OAB  109.41  3.000
 7FY  OAC  SAX  NAQ  107.84  3.000
 7FY  CAV  SAX  NAQ  105.19  3.000
 7FY  OAB  SAX  NAQ  105.09  3.000
 7FY  CAO  CAV  CAP  121.04  3.000
 7FY  CAO  CAV  SAX  119.09  3.000
 7FY  CAP  CAV  SAX  119.78  3.000
 7FY  H7   CAP  CAN  119.76  3.000
 7FY  H7   CAP  CAV  121.12  3.000
 7FY  CAN  CAP  CAV  119.12  3.000
 7FY  H8   CAN  CAU  120.17  3.000
 7FY  H8   CAN  CAP  118.74  3.000
 7FY  CAU  CAN  CAP  121.07  3.000
 7FY  H9   CAO  CAM  119.62  3.000
 7FY  H9   CAO  CAV  121.24  3.000
 7FY  CAM  CAO  CAV  119.14  3.000
 7FY  H10  CAM  CAU  120.02  3.000
 7FY  H10  CAM  CAO  118.90  3.000
 7FY  CAU  CAM  CAO  121.07  3.000
 7FY  CAT  CAU  CAM  120.66  3.000
 7FY  CAT  CAU  CAN  120.77  3.000
 7FY  CAM  CAU  CAN  118.56  3.000
 7FY  CAL  CAT  CAK  118.66  3.000
 7FY  CAK  CAT  CAU  120.69  3.000
 7FY  CAL  CAT  CAU  120.65  3.000
 7FY  H11  CAK  CAI  119.30  3.000
 7FY  H11  CAK  CAT  120.04  3.000
 7FY  CAI  CAK  CAT  120.64  3.000
 7FY  H12  CAI  CAH  120.06  3.000
 7FY  H12  CAI  CAK  119.71  3.000
 7FY  CAH  CAI  CAK  120.22  3.000
 7FY  H13  CAH  CAJ  120.20  3.000
 7FY  H13  CAH  CAI  120.18  3.000
 7FY  CAJ  CAH  CAI  119.62  3.000
 7FY  H14  CAJ  CAL  119.66  3.000
 7FY  H14  CAJ  CAH  120.16  3.000
 7FY  CAL  CAJ  CAH  120.18  3.000
 7FY  H15  CAL  CAJ  119.32  3.000
 7FY  H15  CAL  CAT  119.98  3.000
 7FY  CAJ  CAL  CAT  120.68  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
 7FY  CONST_01  CAU  CAN  CAP  CAV     0.00   0.0  0
 7FY  CONST_02  CAU  CAM  CAO  CAV     0.00   0.0  0
 7FY  CONST_03  CAM  CAO  CAV  CAP     0.00   0.0  0
 7FY  CONST_04  CAM  CAU  CAN  CAP     0.00   0.0  0
 7FY  CONST_05  CAT  CAU  CAN  CAP   180.00   0.0  0
 7FY  CONST_06  CAO  CAV  CAP  CAN     0.00   0.0  0
 7FY  CONST_07  CAO  CAM  CAU  CAN     0.00   0.0  0
 7FY  CONST_10  CAT  CAU  CAM  CAO   180.00   0.0  0
 7FY  CONST_13  CAJ  CAL  CAT  CAU   180.00   0.0  0
 7FY  CONST_14  CAI  CAK  CAT  CAU   180.00   0.0  0
 7FY  CONST_15  CAH  CAJ  CAL  CAT     0.00   0.0  0
 7FY  CONST_16  CAH  CAI  CAK  CAT     0.00   0.0  0
 7FY  CONST_17  CAJ  CAL  CAT  CAK     0.00   0.0  0
 7FY  CONST_18  CAJ  CAH  CAI  CAK     0.00   0.0  0
 7FY  CONST_19  CAL  CAT  CAK  CAI     0.00   0.0  0
 7FY  CONST_20  CAL  CAJ  CAH  CAI     0.00   0.0  0
 7FY  CONST_21  CAN  CAP  CAV  SAX   180.00   0.0  0
 7FY  CONST_22  CAM  CAO  CAV  SAX   180.00   0.0  0
 7FY  CONST_23  H8   CAN  CAP  CAV   180.00   0.0  0
 7FY  CONST_24  H10  CAM  CAO  CAV   180.00   0.0  0
 7FY  CONST_25  H9   CAO  CAV  CAP   180.00   0.0  0
 7FY  CONST_26  H7   CAP  CAV  CAO   180.00   0.0  0
 7FY  CONST_27  H15  CAL  CAT  CAU     0.00   0.0  0
 7FY  CONST_28  H11  CAK  CAT  CAU     0.00   0.0  0
 7FY  CONST_29  H14  CAJ  CAL  CAT   180.00   0.0  0
 7FY  CONST_30  H12  CAI  CAK  CAT   180.00   0.0  0
 7FY  CONST_31  H13  CAH  CAI  CAK   180.00   0.0  0
 7FY  Var_01    CAE  CAR  CAW  CAG   -15.53  30.0  1
 7FY  Var_02    CAE  CAF  CAS  CAG     2.02  30.0  1
 7FY  Var_03    CAF  CAE  CAR  CAW    28.18  30.0  1
 7FY  Var_04    CAF  CAS  CAG  CAW    12.06  30.0  1
 7FY  Var_05    CAS  CAG  CAW  CAR    -4.62  30.0  1
 7FY  Var_06    CAS  CAF  CAE  CAR   -22.61  30.0  1
 7FY  Var_07    SAX  NAQ  CAS  CAG  -106.42  30.0  2
 7FY  Var_08    CAV  SAX  NAQ  CAS    53.70  30.0  3
 7FY  Var_09    CAP  CAV  SAX  NAQ   -93.15  30.0  2

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
 7FY  plan-1  SAX  0.020
 7FY  plan-1  CAV  0.020
 7FY  plan-1  CAP  0.020
 7FY  plan-1  CAN  0.020
 7FY  plan-1  CAO  0.020
 7FY  plan-1  CAM  0.020
 7FY  plan-1  CAU  0.020
 7FY  plan-1  CAT  0.020
 7FY  plan-1  H7   0.020
 7FY  plan-1  H8   0.020
 7FY  plan-1  H9   0.020
 7FY  plan-1  H10  0.020
 7FY  plan-2  CAU  0.020
 7FY  plan-2  CAT  0.020
 7FY  plan-2  CAK  0.020
 7FY  plan-2  CAI  0.020
 7FY  plan-2  CAH  0.020
 7FY  plan-2  CAJ  0.020
 7FY  plan-2  CAL  0.020
 7FY  plan-2  H11  0.020
 7FY  plan-2  H12  0.020
 7FY  plan-2  H13  0.020
 7FY  plan-2  H14  0.020
 7FY  plan-2  H15  0.020
 7FY  plan-3  CAW  0.020
 7FY  plan-3  CAR  0.020
 7FY  plan-3  OAA  0.020
 7FY  plan-3  CAE  0.020
 7FY  plan-4  CAG  0.020
 7FY  plan-4  CAW  0.020
 7FY  plan-4  OAD  0.020
 7FY  plan-4  CAR  0.020

