# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 14:41:18 2021
#   Inital geometry file: a 63 line input string
#   Ligand name: 4-ethyl-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1c(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
 KJ5  KJ5  4-ethyl-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide  ligand  23  16  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_KJ5
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
 KJ5  C4  C  CR6   0   0.486  -2.8957   3.9460  85.9957
 KJ5  C5  C  CR6   0  -0.653  -2.7710   2.6735  85.4558
 KJ5  C6  C  CR6   0   0.535  -2.1971   2.5576  84.1946
 KJ5  C7  C  CR6   0   0.421  -1.7680   3.6713  83.5057
 KJ5  N   N  NC2   0  -0.883  -1.9233   0.4061  86.4929
 KJ5  C   C  CH3   0  -0.659   0.0721   6.4417  83.5792
 KJ5  O   O  OS    0  -0.624  -3.9567   1.5916  87.5271
 KJ5  C2  C  CR6   0  -0.277  -1.8946   4.9507  84.0257
 KJ5  C3  C  CR6   0   0.419  -2.4587   5.0508  85.2845
 KJ5  F   F  F     0  -0.291  -2.5945   6.2493  85.8521
 KJ5  F1  F  F     0  -0.274  -3.4210   4.1565  87.1922
 KJ5  F2  F  F     0  -0.279  -2.0398   1.3645  83.6380
 KJ5  F3  F  F     0  -0.290  -1.2156   3.5001  82.3051
 KJ5  O1  O  OS    0  -0.644  -4.1200   0.4257  85.3251
 KJ5  S   S  S     0   1.391  -3.3427   1.1964  86.2760
 KJ5  H1  H  HNC2  0   0.426  -1.4301   0.6805  87.3355
 KJ5  H2  H  HNC2  0   0.429  -2.0251  -0.6014  86.4283
 KJ5  H3  H  HCH3  0   0.247   0.4022   7.3176  83.0220
 KJ5  H4  H  HCH3  0   0.236   0.2323   6.6381  84.6390
 KJ5  H5  H  HCH3  0   0.236   0.7067   5.6039  83.2912
 KJ5  H6  H  HCH2  0   0.268  -2.0049   7.0220  83.5506
 KJ5  H7  H  HCH2  0   0.268  -1.5404   6.0074  82.2115
 KJ5  C1  C  CH2   0  -0.490  -1.3999   6.1569  83.2817

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
 KJ5  F3  C7  single    1.333  0.020  1.333
 KJ5  C1  C   single    1.528  0.020  1.528
 KJ5  C1  C2  single    1.501  0.020  1.501
 KJ5  C7  C2  aromatic  1.387  0.020  1.387
 KJ5  C7  C6  aromatic  1.378  0.020  1.378
 KJ5  C2  C3  aromatic  1.383  0.020  1.383
 KJ5  F2  C6  single    1.326  0.020  1.326
 KJ5  C6  C5  aromatic  1.391  0.020  1.391
 KJ5  C3  F   single    1.333  0.020  1.333
 KJ5  C3  C4  aromatic  1.385  0.020  1.385
 KJ5  C5  C4  aromatic  1.388  0.020  1.388
 KJ5  C5  S   single    1.784  0.020  1.784
 KJ5  C4  F1  single    1.324  0.020  1.324
 KJ5  N   S   single    1.639  0.020  1.639
 KJ5  O1  S   double    1.450  0.020  1.450
 KJ5  S   O   double    1.449  0.020  1.449
 KJ5  N   H1  single    0.890  0.020  1.040
 KJ5  N   H2  single    0.890  0.020  1.040
 KJ5  C   H3  single    0.970  0.020  1.090
 KJ5  C   H4  single    0.970  0.020  1.090
 KJ5  C   H5  single    0.970  0.020  1.090
 KJ5  C1  H6  single    0.970  0.020  1.090
 KJ5  C1  H7  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
 KJ5  F1  C4  C3  117.56  3.000
 KJ5  F1  C4  C5  122.21  3.000
 KJ5  C3  C4  C5  120.22  3.000
 KJ5  S   C5  C6  118.70  3.000
 KJ5  S   C5  C4  123.48  3.000
 KJ5  C6  C5  C4  117.80  3.000
 KJ5  F2  C6  C7  118.71  3.000
 KJ5  F2  C6  C5  120.31  3.000
 KJ5  C7  C6  C5  120.97  3.000
 KJ5  F3  C7  C2  119.61  3.000
 KJ5  C2  C7  C6  121.99  3.000
 KJ5  F3  C7  C6  118.40  3.000
 KJ5  H2  N   H1  111.74  3.000
 KJ5  H2  N   S   112.54  3.000
 KJ5  H1  N   S   113.62  3.000
 KJ5  H5  C   H4  108.06  3.000
 KJ5  H5  C   H3  107.85  3.000
 KJ5  H4  C   H3  107.94  3.000
 KJ5  H5  C   C1  111.48  3.000
 KJ5  H4  C   C1  111.38  3.000
 KJ5  H3  C   C1  110.00  3.000
 KJ5  C3  C2  C1  121.83  3.000
 KJ5  C3  C2  C7  116.44  3.000
 KJ5  C1  C2  C7  121.69  3.000
 KJ5  F   C3  C2  119.61  3.000
 KJ5  F   C3  C4  117.81  3.000
 KJ5  C2  C3  C4  122.58  3.000
 KJ5  O1  S   O   118.95  3.000
 KJ5  O   S   N   112.60  3.000
 KJ5  O1  S   N   107.15  3.000
 KJ5  O   S   C5  107.88  3.000
 KJ5  O1  S   C5  108.09  3.000
 KJ5  N   S   C5  100.52  3.000
 KJ5  H7  C1  H6  106.24  3.000
 KJ5  H7  C1  C2  109.51  3.000
 KJ5  H6  C1  C2  109.44  3.000
 KJ5  H7  C1  C   109.94  3.000
 KJ5  H6  C1  C   109.80  3.000
 KJ5  C2  C1  C   111.76  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
 KJ5  CONST_01  C7  C2  C3  C4     0.00   0.0  0
 KJ5  CONST_02  C7  C6  C5  C4     0.00   0.0  0
 KJ5  CONST_03  C2  C7  C6  C5     0.00   0.0  0
 KJ5  CONST_04  C2  C3  C4  C5     0.00   0.0  0
 KJ5  CONST_05  C3  C2  C7  C6     0.00   0.0  0
 KJ5  CONST_06  C3  C4  C5  C6     0.00   0.0  0
 KJ5  CONST_07  C1  C2  C3  C4   180.00   0.0  0
 KJ5  CONST_08  F2  C6  C5  C4   180.00   0.0  0
 KJ5  CONST_09  F3  C7  C6  C5   180.00   0.0  0
 KJ5  CONST_10  F   C3  C4  C5   180.00   0.0  0
 KJ5  CONST_11  C1  C2  C7  C6   180.00   0.0  0
 KJ5  CONST_12  F1  C4  C5  C6   180.00   0.0  0
 KJ5  CONST_13  F   C3  C2  C7   180.00   0.0  0
 KJ5  CONST_14  S   C5  C6  C7   180.00   0.0  0
 KJ5  CONST_15  F2  C6  C7  C2   180.00   0.0  0
 KJ5  CONST_16  F1  C4  C3  C2   180.00   0.0  0
 KJ5  CONST_17  F3  C7  C2  C3   180.00   0.0  0
 KJ5  CONST_18  S   C5  C4  C3   180.00   0.0  0
 KJ5  Var_01    N   S   C5  C4  -116.64  30.0  2
 KJ5  Var_02    C   C1  C2  C7   -87.26  30.0  2
 KJ5  Var_03    H1  N   S   C5    85.47  30.0  3
 KJ5  Var_04    H3  C   C1  C2   179.71  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
 KJ5  plan-1  C4  0.020
 KJ5  plan-1  C5  0.020
 KJ5  plan-1  C6  0.020
 KJ5  plan-1  C7  0.020
 KJ5  plan-1  C2  0.020
 KJ5  plan-1  C3  0.020
 KJ5  plan-1  F   0.020
 KJ5  plan-1  F1  0.020
 KJ5  plan-1  F2  0.020
 KJ5  plan-1  F3  0.020
 KJ5  plan-1  S   0.020
 KJ5  plan-1  C1  0.020

