# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 05:28:57 2021
#   Inital geometry file: a 91 line input string
#   Ligand name: 2,3,5,6-tetrakis(fluoranyl)-4-[[2,3,4,5,6-pentakis(fluoranyl)phenyl]sulfonylamino]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1c(F)c(F)c(N[S](=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
#
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
 SXG  SXG  2,3,5,6-tetrakis(fluoranyl)-4-[[2,3,4,5,6-pentakis(fluoranyl)phenyl]sulfonylamino]benzenesulfonamide  ligand  32  29  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_SXG
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
 SXG  N    N  NC2   0  -0.883  32.8320  -1.4345  15.3187
 SXG  C    C  CR6   0  -0.645  33.2124  -1.1469  12.7275
 SXG  O    O  OS    0  -0.618  31.2763   0.1026  13.9792
 SXG  C1   C  CR6   0   0.548  33.9518  -2.3020  12.5020
 SXG  C10  C  CR6   0   0.450  34.4679  -0.0670  10.9798
 SXG  C11  C  CR6   0   0.478  33.4831  -0.0275  11.9538
 SXG  C2   C  CR6   0   0.461  34.9218  -2.3404  11.5243
 SXG  C3   C  CR6   0  -0.094  35.1924  -1.2238  10.7428
 SXG  C4   C  CR6   0  -0.666  35.2377  -3.2405   8.1574
 SXG  C5   C  CR6   0   0.508  33.9366  -3.6481   7.8884
 SXG  C6   C  CR6   0   0.287  33.6160  -4.9946   7.8615
 SXG  C7   C  CR6   0   0.315  34.5889  -5.9448   8.0982
 SXG  C8   C  CR6   0   0.294  35.8898  -5.5563   8.3690
 SXG  C9   C  CR6   0   0.529  36.2019  -4.2154   8.3914
 SXG  F    F  F     0  -0.273  33.7397  -3.3889  13.2251
 SXG  F1   F  F     0  -0.279  35.6125  -3.4562  11.3306
 SXG  F2   F  F     0  -0.261  32.9622  -2.7919   7.6525
 SXG  F3   F  F     0  -0.280  32.3743  -5.3737   7.6020
 SXG  F4   F  F     0  -0.269  34.2781  -7.2254   8.0722
 SXG  F5   F  F     0  -0.278  36.8182  -6.4694   8.6060
 SXG  F6   F  F     0  -0.274  37.4455  -3.8602   8.6764
 SXG  F7   F  F     0  -0.270  34.7243   1.0290  10.2886
 SXG  F8   F  F     0  -0.268  32.8407   1.1146  12.1179
 SXG  N1   N  NC1   0  -0.784  36.1839  -1.2418   9.7518
 SXG  O1   O  OS    0  -0.637  31.1453  -2.3852  13.7534
 SXG  O2   O  OS    0  -0.606  36.9326  -1.3965   7.3861
 SXG  O3   O  OS    0  -0.597  34.5662  -0.7246   7.9298
 SXG  S    S  S     0   1.402  31.9297  -1.1883  13.9784
 SXG  S1   S  S     0   1.399  35.7372  -1.5258   8.1817
 SXG  H1   H  HNC2  0   0.430  33.1679  -0.5818  15.7527
 SXG  H2   H  HNC2  0   0.432  32.3925  -2.0590  15.9862
 SXG  H3   H  HNC1  0   0.448  37.1059  -1.5773  10.0132

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
 SXG  F5   C8   single    1.324  0.020  1.324
 SXG  F6   C9   single    1.324  0.020  1.324
 SXG  C8   C9   aromatic  1.377  0.020  1.377
 SXG  C8   C7   aromatic  1.384  0.020  1.384
 SXG  F4   C7   single    1.318  0.020  1.318
 SXG  C9   C4   aromatic  1.391  0.020  1.391
 SXG  C7   C6   aromatic  1.380  0.020  1.380
 SXG  O2   S1   double    1.442  0.020  1.442
 SXG  C4   C5   aromatic  1.390  0.020  1.390
 SXG  C4   S1   single    1.786  0.020  1.786
 SXG  O3   S1   double    1.441  0.020  1.441
 SXG  C6   C5   aromatic  1.384  0.020  1.384
 SXG  C6   F3   single    1.324  0.020  1.324
 SXG  C5   F2   single    1.318  0.020  1.318
 SXG  S1   N1   single    1.657  0.020  1.657
 SXG  N1   C3   single    1.402  0.020  1.402
 SXG  F7   C10  single    1.321  0.020  1.321
 SXG  C3   C10  aromatic  1.385  0.020  1.385
 SXG  C3   C2   aromatic  1.389  0.020  1.389
 SXG  C10  C11  aromatic  1.386  0.020  1.386
 SXG  F8   C11  single    1.321  0.020  1.321
 SXG  C11  C    aromatic  1.387  0.020  1.387
 SXG  C2   F1   single    1.327  0.020  1.327
 SXG  C2   C1   aromatic  1.378  0.020  1.378
 SXG  C1   C    aromatic  1.390  0.020  1.390
 SXG  C1   F    single    1.323  0.020  1.323
 SXG  C    S    single    1.792  0.020  1.792
 SXG  O    S    double    1.447  0.020  1.447
 SXG  S    O1   double    1.449  0.020  1.449
 SXG  S    N    single    1.634  0.020  1.634
 SXG  N    H1   single    0.890  0.020  1.040
 SXG  N    H2   single    0.890  0.020  1.040
 SXG  N1   H3   single    0.890  0.020  1.040

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
 SXG  H2   N    H1   112.31  3.000
 SXG  H2   N    S    113.16  3.000
 SXG  H1   N    S    114.03  3.000
 SXG  S    C    C11  123.20  3.000
 SXG  S    C    C1   118.35  3.000
 SXG  C11  C    C1   118.44  3.000
 SXG  F    C1   C2   118.56  3.000
 SXG  F    C1   C    120.59  3.000
 SXG  C2   C1   C    120.85  3.000
 SXG  F7   C10  C3   120.12  3.000
 SXG  C3   C10  C11  121.05  3.000
 SXG  F7   C10  C11  118.83  3.000
 SXG  F8   C11  C10  117.24  3.000
 SXG  F8   C11  C    122.24  3.000
 SXG  C10  C11  C    120.51  3.000
 SXG  F1   C2   C3   119.50  3.000
 SXG  F1   C2   C1   119.58  3.000
 SXG  C3   C2   C1   120.92  3.000
 SXG  N1   C3   C2   121.67  3.000
 SXG  C2   C3   C10  118.23  3.000
 SXG  N1   C3   C10  120.10  3.000
 SXG  S1   C4   C9   118.47  3.000
 SXG  S1   C4   C5   123.09  3.000
 SXG  C9   C4   C5   118.42  3.000
 SXG  F2   C5   C6   117.19  3.000
 SXG  F2   C5   C4   122.42  3.000
 SXG  C6   C5   C4   120.39  3.000
 SXG  F3   C6   C7   119.84  3.000
 SXG  F3   C6   C5   119.96  3.000
 SXG  C7   C6   C5   120.20  3.000
 SXG  F4   C7   C8   119.87  3.000
 SXG  F4   C7   C6   119.95  3.000
 SXG  C8   C7   C6   120.18  3.000
 SXG  F5   C8   C9   120.66  3.000
 SXG  C9   C8   C7   119.30  3.000
 SXG  F5   C8   C7   120.04  3.000
 SXG  F6   C9   C8   118.52  3.000
 SXG  C8   C9   C4   121.51  3.000
 SXG  F6   C9   C4   119.95  3.000
 SXG  H3   N1   S1   115.60  3.000
 SXG  H3   N1   C3   117.68  3.000
 SXG  S1   N1   C3   118.78  3.000
 SXG  O1   S    O    119.52  3.000
 SXG  O1   S    C    107.35  3.000
 SXG  O    S    C    107.64  3.000
 SXG  O1   S    N    107.57  3.000
 SXG  O    S    N    112.53  3.000
 SXG  C    S    N    100.41  3.000
 SXG  O3   S1   O2   121.83  3.000
 SXG  O3   S1   N1   106.82  3.000
 SXG  O2   S1   N1   106.50  3.000
 SXG  N1   S1   C4   104.65  3.000
 SXG  O3   S1   C4   107.70  3.000
 SXG  O2   S1   C4   108.09  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
 SXG  CONST_01  C3   C10  C11  C       0.00   0.0  0
 SXG  CONST_02  C3   C2   C1   C       0.00   0.0  0
 SXG  CONST_03  C10  C3   C2   C1      0.00   0.0  0
 SXG  CONST_04  C10  C11  C    C1      0.00   0.0  0
 SXG  CONST_05  C2   C3   C10  C11     0.00   0.0  0
 SXG  CONST_06  C2   C1   C    C11     0.00   0.0  0
 SXG  CONST_07  C7   C8   C9   C4      0.00   0.0  0
 SXG  CONST_08  C7   C6   C5   C4      0.00   0.0  0
 SXG  CONST_09  C8   C9   C4   C5      0.00   0.0  0
 SXG  CONST_10  C8   C7   C6   C5      0.00   0.0  0
 SXG  CONST_11  C9   C8   C7   C6      0.00   0.0  0
 SXG  CONST_12  C9   C4   C5   C6      0.00   0.0  0
 SXG  CONST_13  F7   C10  C11  C     180.00   0.0  0
 SXG  CONST_14  F1   C2   C1   C     180.00   0.0  0
 SXG  CONST_15  N1   C3   C2   C1    180.00   0.0  0
 SXG  CONST_16  F8   C11  C    C1    180.00   0.0  0
 SXG  CONST_17  F1   C2   C3   C10   180.00   0.0  0
 SXG  CONST_18  S    C    C11  C10   180.00   0.0  0
 SXG  CONST_19  N1   C3   C10  C11   180.00   0.0  0
 SXG  CONST_20  F    C1   C    C11   180.00   0.0  0
 SXG  CONST_21  F7   C10  C3   C2    180.00   0.0  0
 SXG  CONST_22  S    C    C1   C2    180.00   0.0  0
 SXG  CONST_23  F8   C11  C10  C3    180.00   0.0  0
 SXG  CONST_24  F    C1   C2   C3    180.00   0.0  0
 SXG  CONST_25  F5   C8   C9   C4    180.00   0.0  0
 SXG  CONST_26  F3   C6   C5   C4    180.00   0.0  0
 SXG  CONST_27  F6   C9   C4   C5    180.00   0.0  0
 SXG  CONST_28  F4   C7   C6   C5    180.00   0.0  0
 SXG  CONST_29  F5   C8   C7   C6    180.00   0.0  0
 SXG  CONST_30  S1   C4   C5   C6    180.00   0.0  0
 SXG  CONST_31  F6   C9   C8   C7    180.00   0.0  0
 SXG  CONST_32  F2   C5   C6   C7    180.00   0.0  0
 SXG  CONST_33  S1   C4   C9   C8    180.00   0.0  0
 SXG  CONST_34  F3   C6   C7   C8    180.00   0.0  0
 SXG  CONST_35  F4   C7   C8   C9    180.00   0.0  0
 SXG  CONST_36  F2   C5   C4   C9    180.00   0.0  0
 SXG  Var_01    C11  C    S    N    -116.89  30.0  1
 SXG  Var_02    C4   S1   N1   C3    -69.46  30.0  1
 SXG  Var_03    O2   S1   C4   C5   -131.36  30.0  2
 SXG  Var_04    H1   N    S    C      88.00  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
 SXG  plan-1  C    0.020
 SXG  plan-1  C1   0.020
 SXG  plan-1  C10  0.020
 SXG  plan-1  C11  0.020
 SXG  plan-1  C2   0.020
 SXG  plan-1  C3   0.020
 SXG  plan-1  F    0.020
 SXG  plan-1  F1   0.020
 SXG  plan-1  F7   0.020
 SXG  plan-1  F8   0.020
 SXG  plan-1  N1   0.020
 SXG  plan-1  S    0.020
 SXG  plan-2  C4   0.020
 SXG  plan-2  C5   0.020
 SXG  plan-2  C6   0.020
 SXG  plan-2  C7   0.020
 SXG  plan-2  C8   0.020
 SXG  plan-2  C9   0.020
 SXG  plan-2  F2   0.020
 SXG  plan-2  F3   0.020
 SXG  plan-2  F4   0.020
 SXG  plan-2  F5   0.020
 SXG  plan-2  F6   0.020
 SXG  plan-2  S1   0.020
 SXG  plan-3  C3   0.020
 SXG  plan-3  N1   0.020
 SXG  plan-3  S1   0.020
 SXG  plan-3  H3   0.020

