# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 09:39:04 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: ~{N}-[3,4-bis(oxidanyl)phenyl]-4-phenyl-benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(N[S](=O)(=O)c2ccc(cc2)c3ccccc3)cc1O
#
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
 5XT  5XT  ~{N}-[3,4-bis(oxidanyl)phenyl]-4-phenyl-benzenesulfonamide  ligand  39  24  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5XT
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
 5XT  CAG  C  CR16  0  -0.384   2.2445  -0.6985  -0.8973
 5XT  CAW  C  CR6   0   0.269   2.4935  -2.0180  -0.5646
 5XT  OAD  O  OH1   0  -0.644   1.9137  -3.0725  -1.1787
 5XT  CAR  C  CR6   0   0.297   3.3841  -2.3225   0.4748
 5XT  OAA  O  OH1   0  -0.630   3.6455  -3.5958   0.8315
 5XT  CAE  C  CR16  0  -0.350   4.0160  -1.2888   1.1471
 5XT  CAF  C  CR16  0  -0.265   3.7841   0.0353   0.7998
 5XT  CAS  C  CR6   0   0.247   2.8958   0.3312  -0.2207
 5XT  NAQ  N  NC1   0  -0.804   2.6533   1.6849  -0.5772
 5XT  SAX  S  S     0   1.355   1.5893   2.5663   0.3514
 5XT  OAB  O  OS    0  -0.642   2.0651   2.5042   1.7208
 5XT  OAC  O  OS    0  -0.653   1.4568   3.8467  -0.3219
 5XT  CAV  C  CR6   0  -0.218   0.0450   1.7125   0.2680
 5XT  CAP  C  CR16  0  -0.220  -0.8594   2.0359  -0.7347
 5XT  CAN  C  CR16  0  -0.300  -2.0416   1.3245  -0.8317
 5XT  CAO  C  CR16  0  -0.198  -0.2202   0.6852   1.1641
 5XT  CAM  C  CR16  0  -0.299  -1.4052  -0.0210   1.0509
 5XT  CAU  C  CR6   0   0.104  -2.3330   0.2845   0.0539
 5XT  CAT  C  CR6   0   0.088  -3.5973  -0.4673  -0.0609
 5XT  CAK  C  CR16  0  -0.306  -4.1448  -0.7524  -1.3130
 5XT  CAI  C  CR16  0  -0.240  -5.3363  -1.4537  -1.4213
 5XT  CAH  C  CR16  0  -0.262  -6.0022  -1.8806  -0.2797
 5XT  CAJ  C  CR16  0  -0.239  -5.4666  -1.6025   0.9710
 5XT  CAL  C  CR16  0  -0.306  -4.2734  -0.9042   1.0795
 5XT  H1   H  HCR6  0   0.280   1.5398  -0.4698  -1.6899
 5XT  H3   H  HCR6  0   0.270   4.7090  -1.5255   1.9445
 5XT  H5   H  HCR6  0   0.263   4.3060   0.8272   1.3175
 5XT  H6   H  HNC1  0   0.417   2.4885   1.8395  -1.5670
 5XT  H7   H  HCR6  0   0.285  -0.6636   2.8422  -1.4284
 5XT  H8   H  HCR6  0   0.270  -2.7565   1.6005  -1.5959
 5XT  H9   H  HCR6  0   0.285   0.4842   0.4286   1.9431
 5XT  H10  H  HCR6  0   0.269  -1.5943  -0.8322   1.7418
 5XT  H11  H  HCR6  0   0.259  -3.6278  -0.4438  -2.2131
 5XT  H12  H  HCR6  0   0.261  -5.7428  -1.6704  -2.4004
 5XT  H13  H  HCR6  0   0.261  -6.9323  -2.4273  -0.3648
 5XT  H14  H  HCR6  0   0.261  -5.9824  -1.9223   1.8670
 5XT  H15  H  HCR6  0   0.259  -3.8785  -0.6783   2.0620
 5XT  H2   H  HOH1  0   0.484   1.3460  -2.7838  -1.9016
 5XT  H16  H  HOH1  0   0.474   3.1552  -4.2123   0.2747

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
 5XT  OAA  CAR  single    1.348  0.020  1.348
 5XT  OAD  CAW  single    1.351  0.020  1.351
 5XT  CAR  CAW  aromatic  1.402  0.020  1.402
 5XT  CAR  CAE  aromatic  1.386  0.020  1.386
 5XT  CAW  CAG  aromatic  1.383  0.020  1.383
 5XT  CAE  CAF  aromatic  1.388  0.020  1.388
 5XT  CAG  CAS  aromatic  1.394  0.020  1.394
 5XT  CAF  CAS  aromatic  1.385  0.020  1.385
 5XT  CAS  NAQ  single    1.421  0.020  1.421
 5XT  NAQ  SAX  single    1.665  0.020  1.665
 5XT  OAB  SAX  double    1.451  0.020  1.451
 5XT  SAX  CAV  single    1.767  0.020  1.767
 5XT  SAX  OAC  double    1.453  0.020  1.453
 5XT  CAP  CAV  aromatic  1.389  0.020  1.389
 5XT  CAP  CAN  aromatic  1.383  0.020  1.383
 5XT  CAV  CAO  aromatic  1.389  0.020  1.389
 5XT  CAN  CAU  aromatic  1.397  0.020  1.397
 5XT  CAO  CAM  aromatic  1.384  0.020  1.384
 5XT  CAU  CAM  aromatic  1.396  0.020  1.396
 5XT  CAU  CAT  single    1.475  0.020  1.475
 5XT  CAT  CAL  aromatic  1.396  0.020  1.396
 5XT  CAT  CAK  aromatic  1.396  0.020  1.396
 5XT  CAL  CAJ  aromatic  1.387  0.020  1.387
 5XT  CAK  CAI  aromatic  1.387  0.020  1.387
 5XT  CAJ  CAH  aromatic  1.389  0.020  1.389
 5XT  CAI  CAH  aromatic  1.389  0.020  1.389
 5XT  CAG  H1   single    0.930  0.020  1.080
 5XT  CAE  H3   single    0.930  0.020  1.080
 5XT  CAF  H5   single    0.930  0.020  1.080
 5XT  NAQ  H6   single    0.890  0.020  1.040
 5XT  CAP  H7   single    0.930  0.020  1.080
 5XT  CAN  H8   single    0.930  0.020  1.080
 5XT  CAO  H9   single    0.930  0.020  1.080
 5XT  CAM  H10  single    0.930  0.020  1.080
 5XT  CAK  H11  single    0.930  0.020  1.080
 5XT  CAI  H12  single    0.930  0.020  1.080
 5XT  CAH  H13  single    0.930  0.020  1.080
 5XT  CAJ  H14  single    0.930  0.020  1.080
 5XT  CAL  H15  single    0.930  0.020  1.080
 5XT  OAD  H2   single    0.850  0.020  0.980
 5XT  OAA  H16  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
 5XT  H1   CAG  CAS  120.16  3.000
 5XT  H1   CAG  CAW  119.58  3.000
 5XT  CAS  CAG  CAW  120.26  3.000
 5XT  CAR  CAW  OAD  116.10  3.000
 5XT  CAR  CAW  CAG  119.98  3.000
 5XT  OAD  CAW  CAG  123.91  3.000
 5XT  H2   OAD  CAW  111.10  3.000
 5XT  CAE  CAR  OAA  119.20  3.000
 5XT  CAE  CAR  CAW  119.16  3.000
 5XT  OAA  CAR  CAW  121.63  3.000
 5XT  H16  OAA  CAR  110.64  3.000
 5XT  H3   CAE  CAF  119.98  3.000
 5XT  H3   CAE  CAR  119.09  3.000
 5XT  CAF  CAE  CAR  120.93  3.000
 5XT  H5   CAF  CAS  120.41  3.000
 5XT  H5   CAF  CAE  119.90  3.000
 5XT  CAS  CAF  CAE  119.68  3.000
 5XT  NAQ  CAS  CAF  119.87  3.000
 5XT  NAQ  CAS  CAG  120.16  3.000
 5XT  CAF  CAS  CAG  119.98  3.000
 5XT  H6   NAQ  SAX  111.06  3.000
 5XT  H6   NAQ  CAS  114.68  3.000
 5XT  SAX  NAQ  CAS  118.27  3.000
 5XT  CAV  SAX  OAC  108.92  3.000
 5XT  OAC  SAX  OAB  120.33  3.000
 5XT  CAV  SAX  OAB  108.09  3.000
 5XT  OAC  SAX  NAQ  105.45  3.000
 5XT  CAV  SAX  NAQ  106.06  3.000
 5XT  OAB  SAX  NAQ  107.11  3.000
 5XT  CAO  CAV  CAP  120.92  3.000
 5XT  CAO  CAV  SAX  119.60  3.000
 5XT  CAP  CAV  SAX  119.40  3.000
 5XT  H7   CAP  CAN  119.55  3.000
 5XT  H7   CAP  CAV  121.26  3.000
 5XT  CAN  CAP  CAV  119.18  3.000
 5XT  H8   CAN  CAU  119.98  3.000
 5XT  H8   CAN  CAP  118.88  3.000
 5XT  CAU  CAN  CAP  121.12  3.000
 5XT  H9   CAO  CAM  119.71  3.000
 5XT  H9   CAO  CAV  121.07  3.000
 5XT  CAM  CAO  CAV  119.22  3.000
 5XT  H10  CAM  CAU  120.25  3.000
 5XT  H10  CAM  CAO  118.68  3.000
 5XT  CAU  CAM  CAO  121.06  3.000
 5XT  CAT  CAU  CAM  120.92  3.000
 5XT  CAT  CAU  CAN  120.59  3.000
 5XT  CAM  CAU  CAN  118.50  3.000
 5XT  CAL  CAT  CAK  118.61  3.000
 5XT  CAK  CAT  CAU  120.66  3.000
 5XT  CAL  CAT  CAU  120.72  3.000
 5XT  H11  CAK  CAI  119.30  3.000
 5XT  H11  CAK  CAT  120.00  3.000
 5XT  CAI  CAK  CAT  120.68  3.000
 5XT  H12  CAI  CAH  120.14  3.000
 5XT  H12  CAI  CAK  119.65  3.000
 5XT  CAH  CAI  CAK  120.21  3.000
 5XT  H13  CAH  CAJ  120.22  3.000
 5XT  H13  CAH  CAI  120.18  3.000
 5XT  CAJ  CAH  CAI  119.59  3.000
 5XT  H14  CAJ  CAL  119.61  3.000
 5XT  H14  CAJ  CAH  120.18  3.000
 5XT  CAL  CAJ  CAH  120.21  3.000
 5XT  H15  CAL  CAJ  119.33  3.000
 5XT  H15  CAL  CAT  119.96  3.000
 5XT  CAJ  CAL  CAT  120.69  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
 5XT  CONST_01  CAE  CAR  CAW  CAG    0.00   0.0  0
 5XT  CONST_02  CAE  CAF  CAS  CAG    0.00   0.0  0
 5XT  CONST_03  CAF  CAE  CAR  CAW    0.00   0.0  0
 5XT  CONST_04  CAF  CAS  CAG  CAW    0.00   0.0  0
 5XT  CONST_05  CAS  CAG  CAW  CAR    0.00   0.0  0
 5XT  CONST_06  CAS  CAF  CAE  CAR    0.00   0.0  0
 5XT  CONST_07  CAU  CAN  CAP  CAV    0.00   0.0  0
 5XT  CONST_08  CAU  CAM  CAO  CAV    0.00   0.0  0
 5XT  CONST_09  CAM  CAO  CAV  CAP    0.00   0.0  0
 5XT  CONST_10  CAM  CAU  CAN  CAP    0.00   0.0  0
 5XT  CONST_11  CAT  CAU  CAN  CAP  180.00   0.0  0
 5XT  CONST_12  CAO  CAV  CAP  CAN    0.00   0.0  0
 5XT  CONST_13  CAO  CAM  CAU  CAN    0.00   0.0  0
 5XT  CONST_16  CAT  CAU  CAM  CAO  180.00   0.0  0
 5XT  CONST_19  CAJ  CAL  CAT  CAU  180.00   0.0  0
 5XT  CONST_20  CAI  CAK  CAT  CAU  180.00   0.0  0
 5XT  CONST_21  CAH  CAJ  CAL  CAT    0.00   0.0  0
 5XT  CONST_22  CAH  CAI  CAK  CAT    0.00   0.0  0
 5XT  CONST_23  CAJ  CAL  CAT  CAK    0.00   0.0  0
 5XT  CONST_24  CAJ  CAH  CAI  CAK    0.00   0.0  0
 5XT  CONST_25  CAL  CAT  CAK  CAI    0.00   0.0  0
 5XT  CONST_26  CAL  CAJ  CAH  CAI    0.00   0.0  0
 5XT  CONST_27  OAA  CAR  CAW  CAG  180.00   0.0  0
 5XT  CONST_28  NAQ  CAS  CAG  CAW  180.00   0.0  0
 5XT  CONST_29  CAE  CAR  CAW  OAD  180.00   0.0  0
 5XT  CONST_30  CAS  CAG  CAW  OAD  180.00   0.0  0
 5XT  CONST_31  CAF  CAE  CAR  OAA  180.00   0.0  0
 5XT  CONST_32  NAQ  CAS  CAF  CAE  180.00   0.0  0
 5XT  CONST_33  CAN  CAP  CAV  SAX  180.00   0.0  0
 5XT  CONST_34  CAM  CAO  CAV  SAX  180.00   0.0  0
 5XT  CONST_35  H5   CAF  CAS  CAG  180.00   0.0  0
 5XT  CONST_36  H3   CAE  CAR  CAW  180.00   0.0  0
 5XT  CONST_37  H1   CAG  CAW  CAR  180.00   0.0  0
 5XT  CONST_38  H8   CAN  CAP  CAV  180.00   0.0  0
 5XT  CONST_39  H10  CAM  CAO  CAV  180.00   0.0  0
 5XT  CONST_40  H9   CAO  CAV  CAP  180.00   0.0  0
 5XT  CONST_41  H7   CAP  CAV  CAO  180.00   0.0  0
 5XT  CONST_42  H15  CAL  CAT  CAU    0.00   0.0  0
 5XT  CONST_43  H11  CAK  CAT  CAU    0.00   0.0  0
 5XT  CONST_44  H14  CAJ  CAL  CAT  180.00   0.0  0
 5XT  CONST_45  H12  CAI  CAK  CAT  180.00   0.0  0
 5XT  CONST_46  H13  CAH  CAI  CAK  180.00   0.0  0
 5XT  Var_01    CAV  SAX  NAQ  CAS  -59.43  30.0  3
 5XT  Var_02    CAP  CAV  SAX  NAQ  -90.07  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
 5XT  plan-1  CAG  0.020
 5XT  plan-1  CAW  0.020
 5XT  plan-1  OAD  0.020
 5XT  plan-1  CAR  0.020
 5XT  plan-1  OAA  0.020
 5XT  plan-1  CAE  0.020
 5XT  plan-1  CAF  0.020
 5XT  plan-1  CAS  0.020
 5XT  plan-1  NAQ  0.020
 5XT  plan-1  H1   0.020
 5XT  plan-1  H3   0.020
 5XT  plan-1  H5   0.020
 5XT  plan-2  SAX  0.020
 5XT  plan-2  CAV  0.020
 5XT  plan-2  CAP  0.020
 5XT  plan-2  CAN  0.020
 5XT  plan-2  CAO  0.020
 5XT  plan-2  CAM  0.020
 5XT  plan-2  CAU  0.020
 5XT  plan-2  CAT  0.020
 5XT  plan-2  H7   0.020
 5XT  plan-2  H8   0.020
 5XT  plan-2  H9   0.020
 5XT  plan-2  H10  0.020
 5XT  plan-3  CAU  0.020
 5XT  plan-3  CAT  0.020
 5XT  plan-3  CAK  0.020
 5XT  plan-3  CAI  0.020
 5XT  plan-3  CAH  0.020
 5XT  plan-3  CAJ  0.020
 5XT  plan-3  CAL  0.020
 5XT  plan-3  H11  0.020
 5XT  plan-3  H12  0.020
 5XT  plan-3  H13  0.020
 5XT  plan-3  H14  0.020
 5XT  plan-3  H15  0.020
 5XT  plan-4  CAS  0.020
 5XT  plan-4  NAQ  0.020
 5XT  plan-4  SAX  0.020
 5XT  plan-4  H6   0.020

