# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 09:03:23 2021
#   Inital geometry file: a 57 line input string
#   Ligand name: 2,3,5,6-tetrakis(fluoranyl)-4-methyl-benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c(F)c(F)c(c(F)c1F)[S](N)(=O)=O
#
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
 KGK  KGK  2,3,5,6-tetrakis(fluoranyl)-4-methyl-benzenesulfonamide  ligand  20  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_KGK
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
 KGK  C4  C  CR6   0  -0.629  32.9130  -1.0451  12.7564
 KGK  C5  C  CR6   0   0.518  33.8778  -2.0303  12.9234
 KGK  C6  C  CR6   0   0.428  34.7944  -2.3028  11.9336
 KGK  N   N  NC2   0  -0.889  32.6707  -0.1931  15.2656
 KGK  O   O  OS    0  -0.632  30.8248   0.2845  13.6632
 KGK  C1  C  CR6   0  -0.295  34.7944  -1.6211  10.7247
 KGK  C2  C  CR6   0   0.427  33.8308  -0.6416  10.5715
 KGK  C3  C  CR6   0   0.481  32.9004  -0.3512  11.5573
 KGK  F   F  F     0  -0.293  33.7696   0.0595   9.4398
 KGK  F1  F  F     0  -0.275  32.0206   0.6065  11.3078
 KGK  F2  F  F     0  -0.285  33.9432  -2.7053  14.0670
 KGK  F3  F  F     0  -0.288  35.7060  -3.2502  12.1475
 KGK  O1  O  OS    0  -0.632  31.1981  -2.0854  14.3942
 KGK  S   S  S     0   1.392  31.7245  -0.7761  14.0635
 KGK  H1  H  HNC2  0   0.433  32.2876   0.6326  15.7111
 KGK  H2  H  HNC2  0   0.426  32.9806  -0.8859  15.9366
 KGK  H3  H  HCH3  0   0.276  36.7962  -1.6040   9.9777
 KGK  H4  H  HCH3  0   0.271  35.8554  -3.0090   9.4860
 KGK  H5  H  HCH3  0   0.269  35.5677  -1.4493   8.7273
 KGK  C   C  CH3   0  -0.703  35.8051  -1.9367   9.6679

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
 KGK  F   C2  single    1.333  0.020  1.333
 KGK  C   C1  single    1.496  0.020  1.496
 KGK  C2  C1  aromatic  1.383  0.020  1.383
 KGK  C2  C3  aromatic  1.386  0.020  1.386
 KGK  C1  C6  aromatic  1.388  0.020  1.388
 KGK  F1  C3  single    1.324  0.020  1.324
 KGK  C3  C4  aromatic  1.385  0.020  1.385
 KGK  C6  F3  single    1.332  0.020  1.332
 KGK  C6  C5  aromatic  1.376  0.020  1.376
 KGK  C4  C5  aromatic  1.389  0.020  1.389
 KGK  C4  S   single    1.787  0.020  1.787
 KGK  C5  F2  single    1.330  0.020  1.330
 KGK  O   S   double    1.447  0.020  1.447
 KGK  S   O1  double    1.449  0.020  1.449
 KGK  S   N   single    1.637  0.020  1.637
 KGK  N   H1  single    0.890  0.020  1.040
 KGK  N   H2  single    0.890  0.020  1.040
 KGK  C   H3  single    0.970  0.020  1.090
 KGK  C   H4  single    0.970  0.020  1.090
 KGK  C   H5  single    0.970  0.020  1.090

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
 KGK  S   C4  C3  123.48  3.000
 KGK  S   C4  C5  118.74  3.000
 KGK  C3  C4  C5  117.75  3.000
 KGK  F2  C5  C6  119.03  3.000
 KGK  F2  C5  C4  119.84  3.000
 KGK  C6  C5  C4  121.10  3.000
 KGK  F3  C6  C1  119.30  3.000
 KGK  F3  C6  C5  118.76  3.000
 KGK  C1  C6  C5  121.95  3.000
 KGK  H2  N   H1  112.44  3.000
 KGK  H2  N   S   114.81  3.000
 KGK  H1  N   S   113.23  3.000
 KGK  C2  C1  C   122.82  3.000
 KGK  C2  C1  C6  116.40  3.000
 KGK  C   C1  C6  120.77  3.000
 KGK  F   C2  C3  117.57  3.000
 KGK  C3  C2  C1  122.51  3.000
 KGK  F   C2  C1  119.92  3.000
 KGK  F1  C3  C2  117.61  3.000
 KGK  F1  C3  C4  122.09  3.000
 KGK  C2  C3  C4  120.30  3.000
 KGK  O1  S   O   119.95  3.000
 KGK  O1  S   N   111.35  3.000
 KGK  O   S   N   107.55  3.000
 KGK  N   S   C4  101.90  3.000
 KGK  O1  S   C4  105.81  3.000
 KGK  O   S   C4  108.75  3.000
 KGK  H5  C   H4  107.91  3.000
 KGK  H5  C   H3  107.93  3.000
 KGK  H4  C   H3  107.82  3.000
 KGK  H5  C   C1  111.69  3.000
 KGK  H4  C   C1  110.92  3.000
 KGK  H3  C   C1  110.43  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
 KGK  CONST_01  C1  C2  C3  C4     0.00   0.0  0
 KGK  CONST_02  C1  C6  C5  C4     0.00   0.0  0
 KGK  CONST_03  C2  C1  C6  C5     0.00   0.0  0
 KGK  CONST_04  C2  C3  C4  C5     0.00   0.0  0
 KGK  CONST_05  C3  C2  C1  C6     0.00   0.0  0
 KGK  CONST_06  C3  C4  C5  C6     0.00   0.0  0
 KGK  CONST_07  F   C2  C3  C4   180.00   0.0  0
 KGK  CONST_08  F3  C6  C5  C4   180.00   0.0  0
 KGK  CONST_09  C   C1  C6  C5   180.00   0.0  0
 KGK  CONST_10  F1  C3  C4  C5   180.00   0.0  0
 KGK  CONST_11  F   C2  C1  C6   180.00   0.0  0
 KGK  CONST_12  S   C4  C5  C6   180.00   0.0  0
 KGK  CONST_13  C3  C2  C1  C    180.00   0.0  0
 KGK  CONST_14  F1  C3  C2  C1   180.00   0.0  0
 KGK  CONST_15  F2  C5  C6  C1   180.00   0.0  0
 KGK  CONST_16  F3  C6  C1  C2   180.00   0.0  0
 KGK  CONST_17  S   C4  C3  C2   180.00   0.0  0
 KGK  CONST_18  F2  C5  C4  C3   180.00   0.0  0
 KGK  Var_01    O   S   C4  C5  -179.69  30.0  2
 KGK  Var_02    H3  C   C1  C6   -69.94  30.0  2
 KGK  Var_03    H1  N   S   C4   133.09  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
 KGK  plan-1  C4  0.020
 KGK  plan-1  C5  0.020
 KGK  plan-1  C6  0.020
 KGK  plan-1  C1  0.020
 KGK  plan-1  C2  0.020
 KGK  plan-1  C3  0.020
 KGK  plan-1  F   0.020
 KGK  plan-1  F1  0.020
 KGK  plan-1  F2  0.020
 KGK  plan-1  F3  0.020
 KGK  plan-1  S   0.020
 KGK  plan-1  C   0.020

