# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 12:09:44 2021
#   Inital geometry file: a 51 line input string
#   Ligand name: 2,3,4,5,6-pentakis(fluoranyl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1c(F)c(F)c(F)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
 L7T  L7T  2,3,4,5,6-pentakis(fluoranyl)benzenesulfonamide  ligand  17  15  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L7T
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
 L7T  C4  C  CR6   0   0.285  15.8310   4.8085  15.4167
 L7T  C5  C  CR6   0   0.487  15.2802   3.7908  16.1751
 L7T  N   N  NC2   0  -0.886  15.7924  -0.0303  16.6649
 L7T  C   C  CR6   0  -0.643  15.3836   2.4675  15.7692
 L7T  O   O  OS    0  -0.632  14.5539   1.5892  18.0897
 L7T  C1  C  CR6   0   0.539  15.9982   2.2010  14.5530
 L7T  C2  C  CR6   0   0.293  16.5529   3.2077  13.7909
 L7T  C3  C  CR6   0   0.306  16.4704   4.5169  14.2286
 L7T  F   F  F     0  -0.277  16.0577   0.9617  14.0890
 L7T  F1  F  F     0  -0.282  17.1538   2.9299  12.6432
 L7T  F2  F  F     0  -0.275  16.9972   5.4888  13.5064
 L7T  F3  F  F     0  -0.283  15.7416   6.0660  15.8263
 L7T  F4  F  F     0  -0.269  14.6604   4.1328  17.2914
 L7T  O1  O  OS    0  -0.632  13.4771   0.7277  15.9796
 L7T  S   S  S     0   1.403  14.6544   1.1344  16.7192
 L7T  H1  H  HNC2  0   0.436  16.1448  -0.3029  17.5740
 L7T  H2  H  HNC2  0   0.430  15.5851  -0.8146  16.0600

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
 L7T  F1  C2  single    1.325  0.020  1.325
 L7T  F2  C3  single    1.320  0.020  1.320
 L7T  C2  C3  aromatic  1.383  0.020  1.383
 L7T  C2  C1  aromatic  1.379  0.020  1.379
 L7T  C3  C4  aromatic  1.380  0.020  1.380
 L7T  F   C1  single    1.325  0.020  1.325
 L7T  C1  C   aromatic  1.388  0.020  1.388
 L7T  C4  F3  single    1.326  0.020  1.326
 L7T  C4  C5  aromatic  1.384  0.020  1.384
 L7T  C   C5  aromatic  1.388  0.020  1.388
 L7T  C   S   single    1.792  0.020  1.792
 L7T  C5  F4  single    1.322  0.020  1.322
 L7T  N   S   single    1.629  0.020  1.629
 L7T  O1  S   double    1.449  0.020  1.449
 L7T  S   O   double    1.448  0.020  1.448
 L7T  N   H1  single    0.890  0.020  1.040
 L7T  N   H2  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
 L7T  F3  C4  C3  119.84  3.000
 L7T  F3  C4  C5  120.10  3.000
 L7T  C3  C4  C5  120.06  3.000
 L7T  F4  C5  C   121.91  3.000
 L7T  F4  C5  C4  117.34  3.000
 L7T  C   C5  C4  120.75  3.000
 L7T  H2  N   H1  113.54  3.000
 L7T  H2  N   S   115.52  3.000
 L7T  H1  N   S   113.94  3.000
 L7T  S   C   C1  120.11  3.000
 L7T  S   C   C5  121.60  3.000
 L7T  C1  C   C5  118.17  3.000
 L7T  F   C1  C2  118.12  3.000
 L7T  F   C1  C   120.42  3.000
 L7T  C2  C1  C   121.47  3.000
 L7T  F1  C2  C3  119.98  3.000
 L7T  C3  C2  C1  119.48  3.000
 L7T  F1  C2  C1  120.53  3.000
 L7T  F2  C3  C2  119.99  3.000
 L7T  C2  C3  C4  120.00  3.000
 L7T  F2  C3  C4  120.00  3.000
 L7T  O1  S   O   121.00  3.000
 L7T  O   S   C   107.24  3.000
 L7T  O1  S   C   105.60  3.000
 L7T  O   S   N   107.74  3.000
 L7T  O1  S   N   110.49  3.000
 L7T  C   S   N   103.29  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
 L7T  CONST_01  C1  C2  C3  C4     0.00   0.0  0
 L7T  CONST_02  C1  C   C5  C4     0.00   0.0  0
 L7T  CONST_03  C2  C3  C4  C5     0.00   0.0  0
 L7T  CONST_04  C2  C1  C   C5     0.00   0.0  0
 L7T  CONST_05  C3  C2  C1  C      0.00   0.0  0
 L7T  CONST_06  C3  C4  C5  C      0.00   0.0  0
 L7T  CONST_07  F1  C2  C3  C4   180.00   0.0  0
 L7T  CONST_08  S   C   C5  C4   180.00   0.0  0
 L7T  CONST_09  F2  C3  C4  C5   180.00   0.0  0
 L7T  CONST_10  F   C1  C   C5   180.00   0.0  0
 L7T  CONST_11  F1  C2  C1  C    180.00   0.0  0
 L7T  CONST_12  F3  C4  C5  C    180.00   0.0  0
 L7T  CONST_13  F2  C3  C2  C1   180.00   0.0  0
 L7T  CONST_14  F4  C5  C   C1   180.00   0.0  0
 L7T  CONST_15  F3  C4  C3  C2   180.00   0.0  0
 L7T  CONST_16  S   C   C1  C2   180.00   0.0  0
 L7T  CONST_17  F   C1  C2  C3   180.00   0.0  0
 L7T  CONST_18  F4  C5  C4  C3   180.00   0.0  0
 L7T  Var_01    N   S   C   C5  -138.71  30.0  2
 L7T  Var_02    H1  N   S   C    119.75  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
 L7T  plan-1  C4  0.020
 L7T  plan-1  C5  0.020
 L7T  plan-1  C   0.020
 L7T  plan-1  C1  0.020
 L7T  plan-1  C2  0.020
 L7T  plan-1  C3  0.020
 L7T  plan-1  F   0.020
 L7T  plan-1  F1  0.020
 L7T  plan-1  F2  0.020
 L7T  plan-1  F3  0.020
 L7T  plan-1  F4  0.020
 L7T  plan-1  S   0.020

