# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 09:34:26 2022
#   Inital geometry file: a 77 line input string
#   Ligand name: 2,3,5,6-tetrakis(fluoranyl)-~{N}-methyl-4-propylsulfanyl-benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCSc1c(F)c(F)c(c(F)c1F)[S](=O)(=O)NC
#
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
 R8Q  R8Q  "2,3,5,6-tetrakis(fluoranyl)-~{N}-methyl-4-propylsulfanyl-benzenesulfonamide"
  ligand  30  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 PERFECT
;

data_comp_R8Q
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
 R8Q  C1   C  CR6   0  -0.647  16.2897   4.2536  14.6127
 R8Q  C2   C  CR6   0   0.504  15.9616   4.1784  13.2623
 R8Q  C3   C  CR6   0   0.514  15.3243   5.2268  12.6292
 R8Q  C4   C  CR6   0  -0.549  14.9970   6.3929  13.3057
 R8Q  C5   C  CR6   0   0.490  15.3034   6.4549  14.6552
 R8Q  C6   C  CR6   0   0.499  15.9347   5.4074  15.3018
 R8Q  C16  C  CH2   0  -0.544  15.4173   8.2714  11.3067
 R8Q  C17  C  CH2   0  -0.429  15.0724   9.6784  10.8435
 R8Q  C18  C  CH3   0  -0.657  16.0654  10.1604   9.7941
 R8Q  F14  F  F     0  -0.278  14.9959   7.5364  15.3585
 R8Q  F12  F  F     0  -0.275  16.1727   5.5464  16.5974
 R8Q  S7   S  S     0   1.401  17.1299   2.8901  15.4354
 R8Q  O10  O  OS    0  -0.623  17.7930   3.4480  16.5923
 R8Q  N9   N  NC1   0  -0.702  15.9510   1.8893  15.9544
 R8Q  C19  C  CH3   0  -0.533  14.9837   2.3670  16.9351
 R8Q  O8   O  OS    0  -0.623  17.8972   2.1756  14.4406
 R8Q  F13  F  F     0  -0.282  15.0213   5.1024  11.3431
 R8Q  F11  F  F     0  -0.275  16.2194   3.0903  12.5521
 R8Q  S15  S  S2    0   0.077  14.1627   7.7263  12.5243
 R8Q  H1   H  HCH2  0   0.275  15.4308   7.5811  10.4644
 R8Q  H2   H  HCH2  0   0.281  16.3934   8.2546  11.7917
 R8Q  H3   H  HCH2  0   0.238  15.0762  10.3552  11.7005
 R8Q  H4   H  HCH2  0   0.238  14.0611   9.6970  10.4294
 R8Q  H5   H  HCH3  0   0.238  15.8256  11.1727   9.4696
 R8Q  H6   H  HCH3  0   0.226  17.0828  10.1691  10.1873
 R8Q  H7   H  HCH3  0   0.226  16.0533   9.5170   8.9134
 R8Q  H8   H  HNC1  0   0.425  15.5496   1.3449  15.1976
 R8Q  H9   H  HCH3  0   0.278  14.3665   1.5202  17.2224
 R8Q  H10  H  HCH3  0   0.265  15.4963   2.7264  17.8231
 R8Q  H11  H  HCH3  0   0.245  14.3297   3.1519  16.5481

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
 R8Q  C18  C17  single    1.523  0.020  1.523
 R8Q  C17  C16  single    1.521  0.020  1.521
 R8Q  C16  S15  single    1.831  0.020  1.831
 R8Q  F13  C3   single    1.327  0.020  1.327
 R8Q  C3   C2   aromatic  1.381  0.020  1.381
 R8Q  C3   C4   aromatic  1.387  0.020  1.387
 R8Q  F11  C2   single    1.325  0.020  1.325
 R8Q  S15  C4   single    1.756  0.020  1.756
 R8Q  C2   C1   aromatic  1.392  0.020  1.392
 R8Q  C4   C5   aromatic  1.385  0.020  1.385
 R8Q  O8   S7   double    1.445  0.020  1.445
 R8Q  C1   C6   aromatic  1.390  0.020  1.390
 R8Q  C1   S7   single    1.800  0.020  1.800
 R8Q  C5   C6   aromatic  1.383  0.020  1.383
 R8Q  C5   F14  single    1.326  0.020  1.326
 R8Q  C6   F12  single    1.325  0.020  1.325
 R8Q  S7   N9   single    1.631  0.020  1.631
 R8Q  S7   O10  double    1.446  0.020  1.446
 R8Q  N9   C19  single    1.458  0.020  1.458
 R8Q  C16  H1   single    0.970  0.020  1.090
 R8Q  C16  H2   single    0.970  0.020  1.090
 R8Q  C17  H3   single    0.970  0.020  1.090
 R8Q  C17  H4   single    0.970  0.020  1.090
 R8Q  C18  H5   single    0.970  0.020  1.090
 R8Q  C18  H6   single    0.970  0.020  1.090
 R8Q  C18  H7   single    0.970  0.020  1.090
 R8Q  N9   H8   single    0.890  0.020  1.040
 R8Q  C19  H9   single    0.970  0.020  1.090
 R8Q  C19  H10  single    0.970  0.020  1.090
 R8Q  C19  H11  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
 R8Q  S7   C1   C6   121.42  3.000
 R8Q  S7   C1   C2   120.83  3.000
 R8Q  C6   C1   C2   117.75  3.000
 R8Q  F11  C2   C3   117.88  3.000
 R8Q  F11  C2   C1   121.25  3.000
 R8Q  C3   C2   C1   120.85  3.000
 R8Q  F13  C3   C4   119.83  3.000
 R8Q  C4   C3   C2   121.57  3.000
 R8Q  F13  C3   C2   118.60  3.000
 R8Q  S15  C4   C5   120.30  3.000
 R8Q  C5   C4   C3   117.42  3.000
 R8Q  S15  C4   C3   122.23  3.000
 R8Q  F14  C5   C6   118.39  3.000
 R8Q  F14  C5   C4   120.12  3.000
 R8Q  C6   C5   C4   121.49  3.000
 R8Q  F12  C6   C5   117.37  3.000
 R8Q  F12  C6   C1   121.74  3.000
 R8Q  C5   C6   C1   120.89  3.000
 R8Q  H2   C16  H1   108.86  3.000
 R8Q  H2   C16  S15  108.24  3.000
 R8Q  H1   C16  S15  109.52  3.000
 R8Q  H2   C16  C17  110.66  3.000
 R8Q  H1   C16  C17  110.70  3.000
 R8Q  S15  C16  C17  108.82  3.000
 R8Q  H4   C17  H3   106.86  3.000
 R8Q  H4   C17  C18  109.68  3.000
 R8Q  H3   C17  C18  110.02  3.000
 R8Q  H4   C17  C16  109.93  3.000
 R8Q  H3   C17  C16  109.48  3.000
 R8Q  C18  C17  C16  110.78  3.000
 R8Q  H7   C18  H6   107.82  3.000
 R8Q  H7   C18  H5   107.76  3.000
 R8Q  H6   C18  H5   107.77  3.000
 R8Q  H7   C18  C17  111.25  3.000
 R8Q  H6   C18  C17  111.24  3.000
 R8Q  H5   C18  C17  110.84  3.000
 R8Q  O8   S7   N9   107.42  3.000
 R8Q  N9   S7   O10  108.28  3.000
 R8Q  O8   S7   O10  119.88  3.000
 R8Q  O10  S7   C1   106.71  3.000
 R8Q  N9   S7   C1   105.83  3.000
 R8Q  O8   S7   C1   107.92  3.000
 R8Q  H8   N9   C19  114.52  3.000
 R8Q  H8   N9   S7   112.18  3.000
 R8Q  C19  N9   S7   119.50  3.000
 R8Q  H11  C19  H10  109.53  3.000
 R8Q  H11  C19  H9   108.27  3.000
 R8Q  H10  C19  H9   108.04  3.000
 R8Q  H11  C19  N9   113.22  3.000
 R8Q  H10  C19  N9   110.19  3.000
 R8Q  H9   C19  N9   107.42  3.000
 R8Q  C16  S15  C4   101.32  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
 R8Q  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 R8Q  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 R8Q  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 R8Q  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 R8Q  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 R8Q  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 R8Q  CONST_07  F13  C3   C2   C1    180.00   0.0  0
 R8Q  CONST_08  F14  C5   C6   C1    180.00   0.0  0
 R8Q  CONST_09  S15  C4   C3   C2    180.00   0.0  0
 R8Q  CONST_10  F12  C6   C1   C2    180.00   0.0  0
 R8Q  CONST_11  S7   C1   C2   C3    180.00   0.0  0
 R8Q  CONST_12  F14  C5   C4   C3    180.00   0.0  0
 R8Q  CONST_13  F11  C2   C3   C4    180.00   0.0  0
 R8Q  CONST_14  F12  C6   C5   C4    180.00   0.0  0
 R8Q  CONST_15  F13  C3   C4   C5    180.00   0.0  0
 R8Q  CONST_16  S7   C1   C6   C5    180.00   0.0  0
 R8Q  CONST_17  F11  C2   C1   C6    180.00   0.0  0
 R8Q  CONST_18  S15  C4   C5   C6    180.00   0.0  0
 R8Q  Var_01    O8   S7   C1   C2     27.15  30.0  2
 R8Q  Var_02    N9   S7   C1   C2    -87.60  30.0  2
 R8Q  Var_03    O10  S7   C1   C2    157.21  30.0  2
 R8Q  Var_04    C16  S15  C4   C3    -65.77  30.0  2
 R8Q  Var_05    C16  S15  C4   C5    116.96  30.0  2
 R8Q  Var_06    O8   S7   C1   C6   -153.52  30.0  2
 R8Q  Var_07    N9   S7   C1   C6     91.73  30.0  2
 R8Q  Var_08    O10  S7   C1   C6    -23.45  30.0  2
 R8Q  Var_09    C19  N9   S7   C1    -62.65  30.0  3
 R8Q  Var_10    C17  C16  S15  C4   -161.91  30.0  1
 R8Q  Var_11    H8   N9   S7   C1     75.57  30.0  3
 R8Q  Var_12    H1   C16  S15  C4     76.96  30.0  1
 R8Q  Var_13    H2   C16  S15  C4    -41.59  30.0  1
 R8Q  Var_14    S15  C16  C17  C18  -178.22  30.0  3
 R8Q  Var_15    C19  N9   S7   O10    51.45  30.0  3
 R8Q  Var_16    O8   S7   N9   C19  -177.74  30.0  1
 R8Q  Var_17    H5   C18  C17  C16  -179.38  30.0  3
 R8Q  Var_18    H6   C18  C17  C16   -59.48  30.0  3
 R8Q  Var_19    H7   C18  C17  C16    60.74  30.0  3
 R8Q  Var_20    H1   C16  C17  C18   -57.81  30.0  3
 R8Q  Var_21    H2   C16  C17  C18    62.97  30.0  3
 R8Q  Var_22    H9   C19  N9   S7   -173.71  30.0  3
 R8Q  Var_23    H10  C19  N9   S7    -56.25  30.0  3
 R8Q  Var_24    H11  C19  N9   S7     66.81  30.0  3
 R8Q  Var_25    H8   N9   S7   O10  -170.33  30.0  3
 R8Q  Var_26    H8   N9   S7   O8    -39.53  30.0  3
 R8Q  Var_27    H3   C17  C16  S15    60.27  30.0  1
 R8Q  Var_28    H4   C17  C16  S15   -56.83  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
 R8Q  plan-1  C1   0.020
 R8Q  plan-1  C2   0.020
 R8Q  plan-1  C3   0.020
 R8Q  plan-1  C4   0.020
 R8Q  plan-1  C5   0.020
 R8Q  plan-1  C6   0.020
 R8Q  plan-1  F14  0.020
 R8Q  plan-1  F12  0.020
 R8Q  plan-1  S7   0.020
 R8Q  plan-1  F13  0.020
 R8Q  plan-1  F11  0.020
 R8Q  plan-1  S15  0.020

