# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 10:05:50 2022
#   Inital geometry file: a 75 line input string
#   Ligand name: 4-(2-azanylethylsulfanyl)-2,3,5,6-tetrakis(fluoranyl)-~{N}-methyl-benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[S](=O)(=O)c1c(F)c(F)c(SCCN)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
 RAK  RAK  "4-(2-azanylethylsulfanyl)-2,3,5,6-tetrakis(fluoranyl)-~{N}-methyl-benzenesulfonamide"
  ligand  29  19  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_RAK
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
 RAK  C8   C  CR6   0  -0.561  -13.1250   6.3094  44.0281
 RAK  C6   C  CR6   0   0.485  -15.2481   5.3353  44.6551
 RAK  C5   C  CH3   0  -0.517  -16.5901   2.1170  42.8278
 RAK  C10  C  CR6   0   0.526  -13.3244   3.9417  44.4351
 RAK  C14  C  CH2   0  -0.292  -10.8309   9.4985  45.0788
 RAK  F19  F  F     0  -0.276  -12.7463   2.7494  44.4558
 RAK  C11  C  CR6   0  -0.644  -14.6772   4.0722  44.7311
 RAK  F18  F  F     0  -0.271  -16.5322   5.5441  44.8940
 RAK  S2   S  S     0   1.405  -15.5783   2.6130  45.2421
 RAK  O3   O  OS    0  -0.617  -16.8970   3.0424  45.6594
 RAK  O4   O  OS    0  -0.632  -14.7476   1.8769  46.1727
 RAK  N1   N  NC1   0  -0.724  -15.6022   1.7695  43.8403
 RAK  C9   C  CR6   0   0.509  -12.5651   5.0407  44.0952
 RAK  F16  F  F     0  -0.280  -11.2753   4.8710  43.8377
 RAK  C7   C  CR6   0   0.497  -14.4747   6.4315  44.3069
 RAK  F17  F  F     0  -0.279  -15.0597   7.6206  44.2514
 RAK  S12  S  S2    0   0.065  -12.1622   7.7026  43.5435
 RAK  C13  C  CH2   0  -0.541  -11.3915   8.0928  45.1602
 RAK  N15  N  NH2   0  -0.790  -10.0012   9.6434  43.8984
 RAK  H1   H  HCH3  0   0.270  -16.3783   1.5147  41.9485
 RAK  H2   H  HCH3  0   0.249  -17.6171   1.9333  43.1440
 RAK  H3   H  HCH3  0   0.258  -16.4857   3.1630  42.5429
 RAK  H4   H  HCH2  0   0.229  -10.3170   9.7052  46.0273
 RAK  H5   H  HCH2  0   0.238  -11.6579  10.2076  45.0077
 RAK  H6   H  HNC1  0   0.427  -15.4745   0.7761  44.0025
 RAK  H7   H  HCH2  0   0.287  -12.1487   8.0251  45.9401
 RAK  H8   H  HCH2  0   0.277  -10.6097   7.3617  45.3674
 RAK  H9   H  HNH2  0   0.358   -9.7153  10.6075  43.7911
 RAK  H10  H  HNH2  0   0.347   -9.1507   9.1039  44.0033

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
 RAK  C5   N1   single    1.457  0.020  1.457
 RAK  F17  C7   single    1.326  0.020  1.326
 RAK  S12  C8   single    1.761  0.020  1.761
 RAK  S12  C13  single    1.833  0.020  1.833
 RAK  F18  C6   single    1.323  0.020  1.323
 RAK  N1   S2   single    1.636  0.020  1.636
 RAK  C7   C6   aromatic  1.386  0.020  1.386
 RAK  C7   C8   aromatic  1.384  0.020  1.384
 RAK  N15  C14  single    1.450  0.020  1.450
 RAK  C6   C11  aromatic  1.388  0.020  1.388
 RAK  C8   C9   aromatic  1.388  0.020  1.388
 RAK  C9   F16  single    1.326  0.020  1.326
 RAK  C9   C10  aromatic  1.378  0.020  1.378
 RAK  C11  C10  aromatic  1.391  0.020  1.391
 RAK  C11  S2   single    1.790  0.020  1.790
 RAK  C10  F19  single    1.325  0.020  1.325
 RAK  S2   O3   double    1.448  0.020  1.448
 RAK  S2   O4   double    1.448  0.020  1.448
 RAK  C13  C14  single    1.516  0.020  1.516
 RAK  C5   H1   single    0.970  0.020  1.090
 RAK  C5   H2   single    0.970  0.020  1.090
 RAK  C5   H3   single    0.970  0.020  1.090
 RAK  C14  H4   single    0.970  0.020  1.090
 RAK  C14  H5   single    0.970  0.020  1.090
 RAK  N1   H6   single    0.890  0.020  1.040
 RAK  C13  H7   single    0.970  0.020  1.090
 RAK  C13  H8   single    0.970  0.020  1.090
 RAK  N15  H9   single    0.890  0.020  1.040
 RAK  N15  H10  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
 RAK  S12  C8   C7   121.25  3.000
 RAK  C7   C8   C9   117.67  3.000
 RAK  S12  C8   C9   121.04  3.000
 RAK  C7   C6   F18  117.53  3.000
 RAK  C7   C6   C11  120.26  3.000
 RAK  F18  C6   C11  122.20  3.000
 RAK  H3   C5   H2   109.14  3.000
 RAK  H3   C5   H1   107.57  3.000
 RAK  H2   C5   H1   108.96  3.000
 RAK  H3   C5   N1   110.24  3.000
 RAK  H2   C5   N1   113.40  3.000
 RAK  H1   C5   N1   107.34  3.000
 RAK  C9   C10  C11  120.89  3.000
 RAK  C11  C10  F19  120.35  3.000
 RAK  C9   C10  F19  118.75  3.000
 RAK  H5   C14  H4   106.77  3.000
 RAK  H5   C14  N15  108.39  3.000
 RAK  H4   C14  N15  114.61  3.000
 RAK  H5   C14  C13  109.01  3.000
 RAK  H4   C14  C13  107.53  3.000
 RAK  N15  C14  C13  110.37  3.000
 RAK  S2   C11  C10  118.30  3.000
 RAK  S2   C11  C6   123.40  3.000
 RAK  C10  C11  C6   118.27  3.000
 RAK  N1   S2   O4   107.27  3.000
 RAK  O4   S2   O3   119.20  3.000
 RAK  N1   S2   O3   112.73  3.000
 RAK  O4   S2   C11  108.00  3.000
 RAK  O3   S2   C11  107.40  3.000
 RAK  N1   S2   C11  100.55  3.000
 RAK  H6   N1   S2   111.47  3.000
 RAK  H6   N1   C5   115.47  3.000
 RAK  S2   N1   C5   118.85  3.000
 RAK  F16  C9   C10  118.79  3.000
 RAK  C10  C9   C8   121.22  3.000
 RAK  F16  C9   C8   119.99  3.000
 RAK  F17  C7   C6   118.26  3.000
 RAK  C6   C7   C8   121.68  3.000
 RAK  F17  C7   C8   120.06  3.000
 RAK  C13  S12  C8    98.95  3.000
 RAK  H8   C13  H7   108.70  3.000
 RAK  H8   C13  S12  109.05  3.000
 RAK  H7   C13  S12  109.03  3.000
 RAK  H8   C13  C14  111.53  3.000
 RAK  H7   C13  C14  110.69  3.000
 RAK  S12  C13  C14  107.80  3.000
 RAK  H10  N15  H9   106.35  3.000
 RAK  H10  N15  C14  110.07  3.000
 RAK  H9   N15  C14  110.09  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
 RAK  CONST_01  C11  C6   C7   C8      0.00   0.0  0
 RAK  CONST_02  C11  C10  C9   C8      0.00   0.0  0
 RAK  CONST_03  C9   C8   C7   C6      0.00   0.0  0
 RAK  CONST_04  C9   C10  C11  C6      0.00   0.0  0
 RAK  CONST_05  C7   C8   C9   C10     0.00   0.0  0
 RAK  CONST_06  C7   C6   C11  C10     0.00   0.0  0
 RAK  CONST_07  F18  C6   C7   C8    180.00   0.0  0
 RAK  CONST_08  F19  C10  C9   C8    180.00   0.0  0
 RAK  CONST_09  S12  C8   C7   C6    180.00   0.0  0
 RAK  CONST_10  F19  C10  C11  C6    180.00   0.0  0
 RAK  CONST_11  S12  C8   C9   C10   180.00   0.0  0
 RAK  CONST_12  F18  C6   C11  C10   180.00   0.0  0
 RAK  CONST_13  F17  C7   C6   C11   180.00   0.0  0
 RAK  CONST_14  F16  C9   C10  C11   180.00   0.0  0
 RAK  CONST_15  C7   C6   C11  S2    180.00   0.0  0
 RAK  CONST_16  C9   C10  C11  S2    180.00   0.0  0
 RAK  CONST_17  F17  C7   C8   C9    180.00   0.0  0
 RAK  CONST_18  C7   C8   C9   F16   180.00   0.0  0
 RAK  Var_01    N1   S2   C11  C6    112.60  30.0  2
 RAK  Var_02    O3   S2   C11  C6     -5.44  30.0  2
 RAK  Var_03    O4   S2   C11  C6   -135.19  30.0  2
 RAK  Var_04    N1   S2   C11  C10   -69.49  30.0  2
 RAK  Var_05    O3   S2   C11  C10   172.46  30.0  2
 RAK  Var_06    O4   S2   C11  C10    42.71  30.0  2
 RAK  Var_07    C13  S12  C8   C9    -83.36  30.0  2
 RAK  Var_08    C13  S12  C8   C7     99.06  30.0  2
 RAK  Var_09    C14  C13  S12  C8   -163.75  30.0  3
 RAK  Var_10    C11  S2   N1   C5    -80.66  30.0  3
 RAK  Var_11    H7   C13  S12  C8    -43.54  30.0  3
 RAK  Var_12    H8   C13  S12  C8     75.01  30.0  3
 RAK  Var_13    H6   N1   S2   C11   141.26  30.0  1
 RAK  Var_14    O3   S2   N1   C5     33.41  30.0  3
 RAK  Var_15    O4   S2   N1   C5    166.57  30.0  3
 RAK  Var_16    N15  C14  C13  S12   -50.94  30.0  3
 RAK  Var_17    H1   C5   N1   S2    174.58  30.0  3
 RAK  Var_18    H2   C5   N1   S2    -65.02  30.0  3
 RAK  Var_19    H3   C5   N1   S2     57.69  30.0  3
 RAK  Var_20    H6   N1   S2   O3   -104.68  30.0  1
 RAK  Var_21    H6   N1   S2   O4     28.49  30.0  1
 RAK  Var_22    H4   C14  C13  S12  -176.61  30.0  3
 RAK  Var_23    H5   C14  C13  S12    68.00  30.0  3
 RAK  Var_24    H9   N15  C14  C13   173.59  30.0  3
 RAK  Var_25    H10  N15  C14  C13   -69.49  30.0  3
 RAK  Var_26    H7   C13  C14  N15  -170.10  30.0  1
 RAK  Var_27    H8   C13  C14  N15    68.73  30.0  1

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
 RAK  plan-1  C8   0.020
 RAK  plan-1  C6   0.020
 RAK  plan-1  C10  0.020
 RAK  plan-1  F19  0.020
 RAK  plan-1  C11  0.020
 RAK  plan-1  F18  0.020
 RAK  plan-1  S2   0.020
 RAK  plan-1  C9   0.020
 RAK  plan-1  F16  0.020
 RAK  plan-1  C7   0.020
 RAK  plan-1  F17  0.020
 RAK  plan-1  S12  0.020

