# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 20:48:29 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: N-{2-[(2-chlorophenyl)sulfanyl]ethyl}-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]sulfonyl}propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C(=O)NCCSc1ccccc1Cl)[S](=O)(=O)c2ccc(cn2)C(F)(F)F
#
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
 KHS  KHS  N-{2-[(2-chlorophenyl)sulfanyl]ethyl}-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]sulfonyl}propanamide  ligand  47  29  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KHS
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
 KHS  CLB  CL  CL    0  -0.116   8.0739   1.1077   1.2687
 KHS  CBB  C   CR6   0  -0.066   7.5754  -0.3174   0.4179
 KHS  CBA  C   CR16  0  -0.197   8.5401  -1.1639  -0.0995
 KHS  CAW  C   CR16  0  -0.280   8.1533  -2.3073  -0.7830
 KHS  CAX  C   CR16  0  -0.227   6.8041  -2.5851  -0.9412
 KHS  CAY  C   CR16  0  -0.276   5.8418  -1.7321  -0.4209
 KHS  CAZ  C   CR6   0  -0.032   6.2110  -0.5801   0.2718
 KHS  SAV  S   S2    0   0.069   5.0760   0.5636   0.9726
 KHS  CAU  C   CH2   0  -0.590   3.4647  -0.1685   0.5840
 KHS  CAT  C   CH2   0  -0.288   2.3928   0.7375   1.1857
 KHS  NAS  N   NH1   0  -0.634   1.0677   0.2188   0.9402
 KHS  CAQ  C   C     0   0.612   0.4214   0.4190  -0.2123
 KHS  OAR  O   O     0  -0.470   0.8818   1.0670  -1.1368
 KHS  CAO  C   CT    0  -0.390  -0.9740  -0.2206  -0.3467
 KHS  CAP  C   CH3   0  -0.633  -1.0234  -1.0682  -1.6123
 KHS  CAN  C   CH3   0  -0.718  -1.4435  -1.0137   0.8666
 KHS  SAL  S   S     0   1.244  -2.0579   1.2574  -0.5353
 KHS  OAM  O   OS    0  -0.653  -1.7147   2.1765   0.5487
 KHS  OAK  O   OS    0  -0.637  -2.0469   1.7334  -1.9107
 KHS  CAJ  C   CR6   0   0.028  -3.7200   0.6504  -0.2025
 KHS  NAI  N   N     0  -0.371  -4.2591  -0.0391  -1.1857
 KHS  CAE  C   CR16  0  -0.060  -5.4903  -0.4958  -1.0190
 KHS  CAF  C   CR6   0  -0.283  -6.2166  -0.2595   0.1430
 KHS  CAC  C   CT    0   1.071  -7.6042  -0.7946   0.3238
 KHS  FAA  F   F     0  -0.305  -8.4560   0.1736   0.6751
 KHS  FAD  F   F     0  -0.296  -8.0783  -1.3627  -0.7847
 KHS  FAB  F   F     0  -0.307  -7.6405  -1.7162   1.2927
 KHS  CAG  C   CR16  0  -0.139  -5.6321   0.4738   1.1650
 KHS  CAH  C   CR16  0  -0.255  -4.3403   0.9451   0.9969
 KHS  H1   H   HCR6  0   0.282   9.5876  -0.9291   0.0329
 KHS  H2   H   HCR6  0   0.269   8.9050  -2.9719  -1.1863
 KHS  H3   H   HCR6  0   0.268   6.4893  -3.4734  -1.4723
 KHS  H4   H   HCR6  0   0.277   4.7992  -1.9771  -0.5634
 KHS  H5   H   HCH2  0   0.289   3.3388  -0.2387  -0.4967
 KHS  H6   H   HCH2  0   0.286   3.3921  -1.1663   1.0181
 KHS  H7   H   HCH2  0   0.277   2.5214   0.8064   2.2650
 KHS  H8   H   HCH2  0   0.267   2.4711   1.7463   0.7802
 KHS  H9   H   HNH1  0   0.430   0.6536  -0.3459   1.6623
 KHS  H10  H   HCH3  0   0.264  -0.3548  -1.9207  -1.4873
 KHS  H11  H   HCH3  0   0.260  -2.0259  -1.4560  -1.7856
 KHS  H12  H   HCH3  0   0.265  -0.7050  -0.5137  -2.4906
 KHS  H13  H   HCH3  0   0.273  -1.5096  -0.4156   1.7751
 KHS  H14  H   HCH3  0   0.282  -2.4171  -1.4647   0.6849
 KHS  H15  H   HCH3  0   0.287  -0.7549  -1.8401   1.0459
 KHS  H16  H   HCR6  0   0.301  -5.9043  -1.0629  -1.8424
 KHS  H17  H   HCR6  0   0.309  -6.1597   0.6834   2.0862
 KHS  H18  H   HCR6  0   0.314  -3.8499   1.5141   1.7727

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
 KHS  FAA  CAC  single    1.337  0.020  1.337
 KHS  OAK  SAL  double    1.456  0.020  1.456
 KHS  CAE  NAI  aromatic  1.324  0.020  1.324
 KHS  CAE  CAF  aromatic  1.391  0.020  1.391
 KHS  NAI  CAJ  aromatic  1.316  0.020  1.316
 KHS  OAM  SAL  double    1.462  0.020  1.462
 KHS  FAB  CAC  single    1.338  0.020  1.338
 KHS  CAC  CAF  single    1.498  0.020  1.498
 KHS  CAC  FAD  single    1.333  0.020  1.333
 KHS  CAF  CAG  aromatic  1.387  0.020  1.387
 KHS  CAJ  SAL  single    1.800  0.020  1.800
 KHS  CAJ  CAH  aromatic  1.382  0.020  1.382
 KHS  SAL  CAO  single    1.843  0.020  1.843
 KHS  CAG  CAH  aromatic  1.385  0.020  1.385
 KHS  OAR  CAQ  double    1.219  0.020  1.219
 KHS  CAU  SAV  single    1.812  0.020  1.812
 KHS  CAU  CAT  single    1.527  0.020  1.527
 KHS  CAO  CAQ  single    1.541  0.020  1.541
 KHS  CAO  CAP  single    1.524  0.020  1.524
 KHS  CAO  CAN  single    1.524  0.020  1.524
 KHS  CAQ  NAS  single    1.336  0.020  1.336
 KHS  SAV  CAZ  single    1.757  0.020  1.757
 KHS  CAY  CAX  aromatic  1.387  0.020  1.387
 KHS  CAY  CAZ  aromatic  1.394  0.020  1.394
 KHS  CAX  CAW  aromatic  1.386  0.020  1.386
 KHS  CAZ  CBB  aromatic  1.397  0.020  1.397
 KHS  NAS  CAT  single    1.444  0.020  1.444
 KHS  CAW  CBA  aromatic  1.387  0.020  1.387
 KHS  CBB  CBA  aromatic  1.384  0.020  1.384
 KHS  CBB  CLB  single    1.733  0.020  1.733
 KHS  CBA  H1   single    0.930  0.020  1.080
 KHS  CAW  H2   single    0.930  0.020  1.080
 KHS  CAX  H3   single    0.930  0.020  1.080
 KHS  CAY  H4   single    0.930  0.020  1.080
 KHS  CAU  H5   single    0.970  0.020  1.090
 KHS  CAU  H6   single    0.970  0.020  1.090
 KHS  CAT  H7   single    0.970  0.020  1.090
 KHS  CAT  H8   single    0.970  0.020  1.090
 KHS  NAS  H9   single    0.860  0.020  1.020
 KHS  CAP  H10  single    0.970  0.020  1.090
 KHS  CAP  H11  single    0.970  0.020  1.090
 KHS  CAP  H12  single    0.970  0.020  1.090
 KHS  CAN  H13  single    0.970  0.020  1.090
 KHS  CAN  H14  single    0.970  0.020  1.090
 KHS  CAN  H15  single    0.970  0.020  1.090
 KHS  CAE  H16  single    0.930  0.020  1.080
 KHS  CAG  H17  single    0.930  0.020  1.080
 KHS  CAH  H18  single    0.930  0.020  1.080

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
 KHS  CAZ  CBB  CBA  121.79  3.000
 KHS  CBA  CBB  CLB  119.08  3.000
 KHS  CAZ  CBB  CLB  119.13  3.000
 KHS  H1   CBA  CAW  120.62  3.000
 KHS  H1   CBA  CBB  119.78  3.000
 KHS  CAW  CBA  CBB  119.60  3.000
 KHS  H2   CAW  CAX  120.71  3.000
 KHS  H2   CAW  CBA  119.77  3.000
 KHS  CAX  CAW  CBA  119.52  3.000
 KHS  H3   CAX  CAY  119.15  3.000
 KHS  H3   CAX  CAW  120.25  3.000
 KHS  CAY  CAX  CAW  120.60  3.000
 KHS  H4   CAY  CAZ  120.57  3.000
 KHS  H4   CAY  CAX  118.72  3.000
 KHS  CAZ  CAY  CAX  120.71  3.000
 KHS  SAV  CAZ  CAY  124.40  3.000
 KHS  CAY  CAZ  CBB  117.78  3.000
 KHS  SAV  CAZ  CBB  117.83  3.000
 KHS  CAU  SAV  CAZ  103.06  3.000
 KHS  H6   CAU  H5   109.14  3.000
 KHS  H6   CAU  CAT  109.83  3.000
 KHS  H5   CAU  CAT  110.35  3.000
 KHS  H6   CAU  SAV  110.09  3.000
 KHS  H5   CAU  SAV  109.96  3.000
 KHS  CAT  CAU  SAV  107.46  3.000
 KHS  H8   CAT  H7   107.56  3.000
 KHS  H8   CAT  NAS  109.57  3.000
 KHS  H7   CAT  NAS  107.43  3.000
 KHS  H8   CAT  CAU  110.61  3.000
 KHS  H7   CAT  CAU  110.19  3.000
 KHS  NAS  CAT  CAU  111.35  3.000
 KHS  H9   NAS  CAQ  120.27  3.000
 KHS  H9   NAS  CAT  117.21  3.000
 KHS  CAQ  NAS  CAT  122.45  3.000
 KHS  CAO  CAQ  OAR  119.76  3.000
 KHS  CAO  CAQ  NAS  116.81  3.000
 KHS  OAR  CAQ  NAS  123.43  3.000
 KHS  SAL  CAO  CAN  108.53  3.000
 KHS  CAN  CAO  CAP  111.21  3.000
 KHS  SAL  CAO  CAP  110.00  3.000
 KHS  CAN  CAO  CAQ  115.19  3.000
 KHS  CAP  CAO  CAQ  109.43  3.000
 KHS  SAL  CAO  CAQ  102.05  3.000
 KHS  H12  CAP  H11  108.85  3.000
 KHS  H12  CAP  H10  108.18  3.000
 KHS  H11  CAP  H10  107.71  3.000
 KHS  H12  CAP  CAO  112.21  3.000
 KHS  H11  CAP  CAO  111.11  3.000
 KHS  H10  CAP  CAO  108.64  3.000
 KHS  H15  CAN  H14  106.16  3.000
 KHS  H15  CAN  H13  108.49  3.000
 KHS  H14  CAN  H13  108.20  3.000
 KHS  H15  CAN  CAO  109.32  3.000
 KHS  H14  CAN  CAO  111.00  3.000
 KHS  H13  CAN  CAO  113.38  3.000
 KHS  CAJ  SAL  OAK  106.97  3.000
 KHS  CAJ  SAL  OAM  106.95  3.000
 KHS  OAK  SAL  OAM  119.56  3.000
 KHS  CAJ  SAL  CAO  104.69  3.000
 KHS  OAM  SAL  CAO  106.88  3.000
 KHS  OAK  SAL  CAO  110.77  3.000
 KHS  CAH  CAJ  NAI  125.17  3.000
 KHS  CAH  CAJ  SAL  120.19  3.000
 KHS  NAI  CAJ  SAL  114.62  3.000
 KHS  CAE  NAI  CAJ  117.88  3.000
 KHS  H16  CAE  CAF  121.67  3.000
 KHS  H16  CAE  NAI  116.16  3.000
 KHS  CAF  CAE  NAI  122.17  3.000
 KHS  CAG  CAF  CAC  119.35  3.000
 KHS  CAG  CAF  CAE  119.04  3.000
 KHS  CAC  CAF  CAE  121.59  3.000
 KHS  FAB  CAC  FAD  107.41  3.000
 KHS  FAD  CAC  FAA  107.50  3.000
 KHS  FAB  CAC  FAA  106.94  3.000
 KHS  FAD  CAC  CAF  112.42  3.000
 KHS  FAB  CAC  CAF  111.02  3.000
 KHS  FAA  CAC  CAF  111.30  3.000
 KHS  H17  CAG  CAH  119.47  3.000
 KHS  H17  CAG  CAF  121.62  3.000
 KHS  CAH  CAG  CAF  118.91  3.000
 KHS  H18  CAH  CAG  121.03  3.000
 KHS  H18  CAH  CAJ  122.15  3.000
 KHS  CAG  CAH  CAJ  116.82  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
 KHS  CONST_01  CAX  CAY  CAZ  CBB     0.00   0.0  0
 KHS  CONST_02  CAX  CAW  CBA  CBB     0.00   0.0  0
 KHS  CONST_03  CAY  CAX  CAW  CBA     0.00   0.0  0
 KHS  CONST_04  CAY  CAZ  CBB  CBA     0.00   0.0  0
 KHS  CONST_05  CAZ  CAY  CAX  CAW     0.00   0.0  0
 KHS  CONST_06  CAZ  CBB  CBA  CAW     0.00   0.0  0
 KHS  CONST_07  CAF  CAE  NAI  CAJ     0.00   0.0  0
 KHS  CONST_08  CAF  CAG  CAH  CAJ     0.00   0.0  0
 KHS  CONST_09  CAG  CAF  CAE  NAI     0.00   0.0  0
 KHS  CONST_10  CAG  CAH  CAJ  NAI     0.00   0.0  0
 KHS  CONST_11  CAH  CAJ  NAI  CAE     0.00   0.0  0
 KHS  CONST_12  CAH  CAG  CAF  CAE     0.00   0.0  0
 KHS  CONST_13  CAY  CAZ  CBB  CLB   180.00   0.0  0
 KHS  CONST_14  CAW  CBA  CBB  CLB   180.00   0.0  0
 KHS  CONST_15  SAV  CAZ  CBB  CBA   180.00   0.0  0
 KHS  CONST_16  SAV  CAZ  CAY  CAX   180.00   0.0  0
 KHS  CONST_17  CAE  NAI  CAJ  SAL   180.00   0.0  0
 KHS  CONST_18  CAG  CAH  CAJ  SAL   180.00   0.0  0
 KHS  CONST_19  CAC  CAF  CAE  NAI   180.00   0.0  0
 KHS  CONST_20  CAH  CAG  CAF  CAC   180.00   0.0  0
 KHS  CONST_21  H4   CAY  CAZ  CBB   180.00   0.0  0
 KHS  CONST_22  H2   CAW  CBA  CBB   180.00   0.0  0
 KHS  CONST_23  H3   CAX  CAW  CBA   180.00   0.0  0
 KHS  CONST_24  H1   CBA  CAW  CAX   180.00   0.0  0
 KHS  CONST_25  H16  CAE  NAI  CAJ   180.00   0.0  0
 KHS  CONST_26  H17  CAG  CAH  CAJ   180.00   0.0  0
 KHS  CONST_27  H18  CAH  CAJ  NAI   180.00   0.0  0
 KHS  CONST_28  OAR  CAQ  NAS  CAT     0.00   0.0  0
 KHS  CONST_29  CAO  CAQ  NAS  CAT   180.00   0.0  0
 KHS  CONST_30  H9   NAS  CAQ  OAR   180.00   0.0  0
 KHS  Var_01    NAI  CAJ  SAL  CAO   -76.29  30.0  3
 KHS  Var_02    FAA  CAC  CAF  CAE  -127.70  30.0  3
 KHS  Var_03    CAT  CAU  SAV  CAZ   178.57  30.0  1
 KHS  Var_04    CAJ  SAL  CAO  CAQ  -163.46  30.0  1
 KHS  Var_05    NAS  CAT  CAU  SAV  -179.19  30.0  3
 KHS  Var_06    CAQ  NAS  CAT  CAU   -82.19  30.0  2
 KHS  Var_07    SAL  CAO  CAQ  NAS   117.19  30.0  1
 KHS  Var_08    H10  CAP  CAO  CAQ    67.15  30.0  3
 KHS  Var_09    H13  CAN  CAO  CAQ    60.06  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
 KHS  plan-1  CLB  0.020
 KHS  plan-1  CBB  0.020
 KHS  plan-1  CBA  0.020
 KHS  plan-1  CAW  0.020
 KHS  plan-1  CAX  0.020
 KHS  plan-1  CAY  0.020
 KHS  plan-1  CAZ  0.020
 KHS  plan-1  SAV  0.020
 KHS  plan-1  H1   0.020
 KHS  plan-1  H2   0.020
 KHS  plan-1  H3   0.020
 KHS  plan-1  H4   0.020
 KHS  plan-2  SAL  0.020
 KHS  plan-2  CAJ  0.020
 KHS  plan-2  NAI  0.020
 KHS  plan-2  CAE  0.020
 KHS  plan-2  CAF  0.020
 KHS  plan-2  CAC  0.020
 KHS  plan-2  CAG  0.020
 KHS  plan-2  CAH  0.020
 KHS  plan-2  H16  0.020
 KHS  plan-2  H17  0.020
 KHS  plan-2  H18  0.020
 KHS  plan-3  CAT  0.020
 KHS  plan-3  NAS  0.020
 KHS  plan-3  CAQ  0.020
 KHS  plan-3  OAR  0.020
 KHS  plan-3  CAO  0.020
 KHS  plan-3  H9   0.020

