# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 10:27:52 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c2ccccc2
#
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
 0KS  0KS  N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide  ligand  40  27  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0KS
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
 0KS  C1   C  CR6   0   0.032  -2.0618   0.0411   0.2009
 0KS  C2   C  CR16  0  -0.289  -1.2566   1.1751   0.1296
 0KS  C3   C  CR16  0  -0.283  -1.4589  -1.1924   0.4386
 0KS  C4   C  CR16  0  -0.243   0.1119   1.0860   0.3224
 0KS  C5   C  CR16  0  -0.242  -0.0888  -1.2827   0.6221
 0KS  C6   C  CR6   0   0.294   0.7020  -0.1425   0.5727
 0KS  N1   N  N     0  -0.670   2.1096  -0.2001   0.7949
 0KS  S2   S  S     0   1.355   3.0276  -0.4831  -0.5718
 0KS  O4   O  OS    0  -0.641   3.3059  -1.9039  -0.7322
 0KS  O5   O  OS    0  -0.643   2.3713   0.2213  -1.6601
 0KS  C8   C  CR6   0  -0.198   4.5347   0.3418  -0.1581
 0KS  C9   C  CR16  0  -0.232   5.7081  -0.3858  -0.0321
 0KS  C10  C  CR16  0  -0.213   4.5102   1.7229  -0.0013
 0KS  C11  C  CR16  0  -0.245   5.6906   2.3826   0.2949
 0KS  C12  C  CR16  0  -0.242   6.8850   0.2895   0.2627
 0KS  C13  C  CR16  0  -0.233   6.8760   1.6669   0.4263
 0KS  C7   C  CH3   0  -0.541   2.5630  -0.8773   2.0078
 0KS  C18  C  CT    0  -0.198  -3.5618   0.2061  -0.0309
 0KS  C19  C  CT    0   1.034  -3.8633  -0.1077  -1.5138
 0KS  C20  C  CT    0   1.030  -4.4070  -0.6783   0.9276
 0KS  F5   F  F     0  -0.290  -3.4947  -1.3445  -1.8421
 0KS  F4   F  F     0  -0.294  -5.1568   0.0217  -1.8049
 0KS  F6   F  F     0  -0.290  -3.1908   0.7337  -2.2952
 0KS  F7   F  F     0  -0.289  -5.6934  -0.3459   0.8833
 0KS  F9   F  F     0  -0.295  -4.3316  -1.9848   0.6669
 0KS  F8   F  F     0  -0.296  -3.9895  -0.4904   2.1816
 0KS  O1   O  OH1   0  -0.646  -3.9940   1.5159   0.1325
 0KS  H1   H  HCR6  0   0.276  -1.6782   2.1488  -0.0773
 0KS  H2   H  HCR6  0   0.272  -2.0278  -2.1086   0.4809
 0KS  H3   H  HCR6  0   0.274   0.7223   1.9781   0.2835
 0KS  H4   H  HCR6  0   0.277   0.3515  -2.2533   0.8095
 0KS  H5   H  HCR6  0   0.287   5.7141  -1.4598  -0.1558
 0KS  H6   H  HCR6  0   0.286   3.5885   2.2811  -0.1014
 0KS  H7   H  HCR6  0   0.276   5.6859   3.4565   0.4219
 0KS  H8   H  HCR6  0   0.275   7.8070  -0.2661   0.3663
 0KS  H9   H  HCR6  0   0.275   7.7952   2.1879   0.6589
 0KS  H10  H  HCH3  0   0.250   2.3836  -1.9534   2.0013
 0KS  H11  H  HCH3  0   0.267   3.6286  -0.7040   2.1515
 0KS  H12  H  HCH3  0   0.275   2.0424  -0.4351   2.8534
 0KS  H13  H  HOH1  0   0.480  -3.6519   1.8855   0.9566

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
 0KS  C11  C13  aromatic  1.391  0.020  1.391
 0KS  C11  C10  aromatic  1.384  0.020  1.384
 0KS  C13  C12  aromatic  1.387  0.020  1.387
 0KS  C10  C8   aromatic  1.390  0.020  1.390
 0KS  C12  C9   aromatic  1.389  0.020  1.389
 0KS  C8   C9   aromatic  1.386  0.020  1.386
 0KS  C8   S2   single    1.767  0.020  1.767
 0KS  C7   N1   single    1.461  0.020  1.461
 0KS  O4   S2   double    1.457  0.020  1.457
 0KS  C5   C3   aromatic  1.385  0.020  1.385
 0KS  C5   C6   aromatic  1.388  0.020  1.388
 0KS  F4   C19  single    1.332  0.020  1.332
 0KS  C3   C1   aromatic  1.393  0.020  1.393
 0KS  S2   N1   single    1.671  0.020  1.671
 0KS  S2   O5   double    1.453  0.020  1.453
 0KS  N1   C6   single    1.426  0.020  1.426
 0KS  C6   C4   aromatic  1.386  0.020  1.386
 0KS  O1   C18  single    1.389  0.020  1.389
 0KS  C19  F5   single    1.332  0.020  1.332
 0KS  C19  C18  single    1.545  0.020  1.545
 0KS  C19  F6   single    1.331  0.020  1.331
 0KS  C1   C18  single    1.527  0.020  1.527
 0KS  C1   C2   aromatic  1.393  0.020  1.393
 0KS  C18  C20  single    1.554  0.020  1.554
 0KS  C4   C2   aromatic  1.385  0.020  1.385
 0KS  C20  F8   single    1.335  0.020  1.335
 0KS  C20  F7   single    1.329  0.020  1.329
 0KS  C20  F9   single    1.334  0.020  1.334
 0KS  C2   H1   single    0.930  0.020  1.080
 0KS  C3   H2   single    0.930  0.020  1.080
 0KS  C4   H3   single    0.930  0.020  1.080
 0KS  C5   H4   single    0.930  0.020  1.080
 0KS  C9   H5   single    0.930  0.020  1.080
 0KS  C10  H6   single    0.930  0.020  1.080
 0KS  C11  H7   single    0.930  0.020  1.080
 0KS  C12  H8   single    0.930  0.020  1.080
 0KS  C13  H9   single    0.930  0.020  1.080
 0KS  C7   H10  single    0.970  0.020  1.090
 0KS  C7   H11  single    0.970  0.020  1.090
 0KS  C7   H12  single    0.970  0.020  1.090
 0KS  O1   H13  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
 0KS  C18  C1   C3   123.14  3.000
 0KS  C18  C1   C2   118.18  3.000
 0KS  C3   C1   C2   118.64  3.000
 0KS  H1   C2   C4   118.03  3.000
 0KS  H1   C2   C1   121.18  3.000
 0KS  C4   C2   C1   120.79  3.000
 0KS  H2   C3   C5   117.44  3.000
 0KS  H2   C3   C1   122.01  3.000
 0KS  C5   C3   C1   120.55  3.000
 0KS  H3   C4   C6   119.83  3.000
 0KS  H3   C4   C2   119.98  3.000
 0KS  C6   C4   C2   120.20  3.000
 0KS  H4   C5   C6   120.73  3.000
 0KS  H4   C5   C3   118.93  3.000
 0KS  C6   C5   C3   120.34  3.000
 0KS  N1   C6   C5   121.56  3.000
 0KS  N1   C6   C4   118.96  3.000
 0KS  C5   C6   C4   119.47  3.000
 0KS  C7   N1   S2   115.47  3.000
 0KS  S2   N1   C6   114.94  3.000
 0KS  C7   N1   C6   117.02  3.000
 0KS  C8   S2   O5   109.53  3.000
 0KS  O5   S2   O4   118.46  3.000
 0KS  C8   S2   O4   108.55  3.000
 0KS  O5   S2   N1   106.41  3.000
 0KS  O4   S2   N1   111.12  3.000
 0KS  C8   S2   N1   101.43  3.000
 0KS  C10  C8   C9   121.74  3.000
 0KS  C9   C8   S2   119.88  3.000
 0KS  C10  C8   S2   118.37  3.000
 0KS  H5   C9   C12  120.18  3.000
 0KS  H5   C9   C8   121.04  3.000
 0KS  C12  C9   C8   118.78  3.000
 0KS  H6   C10  C11  120.02  3.000
 0KS  H6   C10  C8   121.13  3.000
 0KS  C11  C10  C8   118.85  3.000
 0KS  H7   C11  C13  120.24  3.000
 0KS  H7   C11  C10  119.65  3.000
 0KS  C13  C11  C10  120.11  3.000
 0KS  H8   C12  C13  120.29  3.000
 0KS  H8   C12  C9   119.54  3.000
 0KS  C13  C12  C9   120.17  3.000
 0KS  H9   C13  C12  119.87  3.000
 0KS  H9   C13  C11  119.78  3.000
 0KS  C12  C13  C11  120.35  3.000
 0KS  H12  C7   H11  107.52  3.000
 0KS  H12  C7   H10  109.09  3.000
 0KS  H11  C7   H10  108.58  3.000
 0KS  H12  C7   N1   107.97  3.000
 0KS  H11  C7   N1   109.84  3.000
 0KS  H10  C7   N1   113.65  3.000
 0KS  O1   C18  C20  107.15  3.000
 0KS  C20  C18  C19  111.73  3.000
 0KS  O1   C18  C19  104.10  3.000
 0KS  C20  C18  C1   112.28  3.000
 0KS  C19  C18  C1   108.39  3.000
 0KS  O1   C18  C1   112.94  3.000
 0KS  F6   C19  F4   107.52  3.000
 0KS  F6   C19  F5   107.61  3.000
 0KS  F4   C19  F5   107.77  3.000
 0KS  F6   C19  C18  109.67  3.000
 0KS  F5   C19  C18  111.78  3.000
 0KS  F4   C19  C18  112.29  3.000
 0KS  F8   C20  F9   107.68  3.000
 0KS  F9   C20  F7   107.04  3.000
 0KS  F8   C20  F7   107.38  3.000
 0KS  F9   C20  C18  113.95  3.000
 0KS  F7   C20  C18  111.31  3.000
 0KS  F8   C20  C18  109.22  3.000
 0KS  H13  O1   C18  110.55  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
 0KS  CONST_01  C6   C5   C3   C1      0.00   0.0  0
 0KS  CONST_02  C6   C4   C2   C1      0.00   0.0  0
 0KS  CONST_03  C5   C3   C1   C2      0.00   0.0  0
 0KS  CONST_04  C5   C6   C4   C2      0.00   0.0  0
 0KS  CONST_05  C4   C6   C5   C3      0.00   0.0  0
 0KS  CONST_06  C4   C2   C1   C3      0.00   0.0  0
 0KS  CONST_07  C13  C11  C10  C8      0.00   0.0  0
 0KS  CONST_08  C13  C12  C9   C8      0.00   0.0  0
 0KS  CONST_09  C11  C13  C12  C9      0.00   0.0  0
 0KS  CONST_10  C11  C10  C8   C9      0.00   0.0  0
 0KS  CONST_11  C12  C13  C11  C10     0.00   0.0  0
 0KS  CONST_12  C12  C9   C8   C10     0.00   0.0  0
 0KS  CONST_13  N1   C6   C4   C2    180.00   0.0  0
 0KS  CONST_14  N1   C6   C5   C3    180.00   0.0  0
 0KS  CONST_15  C18  C1   C2   C4    180.00   0.0  0
 0KS  CONST_16  C18  C1   C3   C5    180.00   0.0  0
 0KS  CONST_17  C11  C10  C8   S2    180.00   0.0  0
 0KS  CONST_18  C12  C9   C8   S2    180.00   0.0  0
 0KS  CONST_19  H4   C5   C3   C1    180.00   0.0  0
 0KS  CONST_20  H3   C4   C2   C1    180.00   0.0  0
 0KS  CONST_21  H2   C3   C1   C2    180.00   0.0  0
 0KS  CONST_22  H1   C2   C1   C3    180.00   0.0  0
 0KS  CONST_23  H7   C11  C10  C8    180.00   0.0  0
 0KS  CONST_24  H8   C12  C9   C8    180.00   0.0  0
 0KS  CONST_25  H9   C13  C12  C9    180.00   0.0  0
 0KS  CONST_26  H6   C10  C8   C9    180.00   0.0  0
 0KS  CONST_27  H5   C9   C8   C10   180.00   0.0  0
 0KS  Var_01    O1   C18  C1   C2    -19.32  30.0  2
 0KS  Var_02    C8   S2   N1   C6    150.80  30.0  2
 0KS  Var_03    C10  C8   S2   N1    -65.01  30.0  2
 0KS  Var_04    F4   C19  C18  C1   -179.59  30.0  3
 0KS  Var_05    F8   C20  C18  C1     50.19  30.0  3
 0KS  Var_06    H10  C7   N1   C6     68.00  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
 0KS  plan-1  C1   0.020
 0KS  plan-1  C2   0.020
 0KS  plan-1  C3   0.020
 0KS  plan-1  C4   0.020
 0KS  plan-1  C5   0.020
 0KS  plan-1  C6   0.020
 0KS  plan-1  N1   0.020
 0KS  plan-1  C18  0.020
 0KS  plan-1  H1   0.020
 0KS  plan-1  H2   0.020
 0KS  plan-1  H3   0.020
 0KS  plan-1  H4   0.020
 0KS  plan-2  S2   0.020
 0KS  plan-2  C8   0.020
 0KS  plan-2  C9   0.020
 0KS  plan-2  C10  0.020
 0KS  plan-2  C11  0.020
 0KS  plan-2  C12  0.020
 0KS  plan-2  C13  0.020
 0KS  plan-2  H5   0.020
 0KS  plan-2  H6   0.020
 0KS  plan-2  H7   0.020
 0KS  plan-2  H8   0.020
 0KS  plan-2  H9   0.020
 0KS  plan-3  C6   0.020
 0KS  plan-3  N1   0.020
 0KS  plan-3  S2   0.020
 0KS  plan-3  C7   0.020

