# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 06:48:34 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 2,3,5,6-tetrafluoro-4-(propylsulfanyl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCSc1c(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
 3TV  3TV  2,3,5,6-tetrafluoro-4-(propylsulfanyl)benzenesulfonamide  ligand  27  18  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3TV
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
 3TV  F18  F  F     0  -0.278  -1.0573  -2.6188  -0.8137
 3TV  C7   C  CR6   0   0.489  -0.4706  -1.4550  -0.5704
 3TV  C6   C  CR6   0   0.485   0.8878  -1.4498  -0.2971
 3TV  F17  F  F     0  -0.270   1.5146  -2.6141  -0.3026
 3TV  C8   C  CR6   0  -0.550  -1.2125  -0.2869  -0.5928
 3TV  S11  S  S2    0   0.074  -2.9189  -0.3259  -1.0080
 3TV  C12  C  CH2   0  -0.543  -3.6848   0.1598   0.5811
 3TV  C13  C  CH2   0  -0.432  -5.1840  -0.0835   0.4883
 3TV  C14  C  CH3   0  -0.660  -5.8823   0.3387   1.7740
 3TV  C9   C  CR6   0   0.515  -0.5461   0.9042  -0.3377
 3TV  F15  F  F     0  -0.281  -1.2095   2.0524  -0.3726
 3TV  C10  C  CR6   0   0.538   0.8009   0.9209  -0.0483
 3TV  F16  F  F     0  -0.275   1.3883   2.0851   0.1843
 3TV  C5   C  CR6   0  -0.644   1.5427  -0.2561  -0.0298
 3TV  S1   S  S     0   1.392   3.2817  -0.1657   0.3743
 3TV  O3   O  OS    0  -0.640   3.4262   0.6521   1.5621
 3TV  O4   O  OS    0  -0.621   3.8044  -1.5164   0.3871
 3TV  N2   N  NC2   0  -0.881   3.8254   0.7183  -0.8936
 3TV  H1   H  HCH2  0   0.280  -3.2437  -0.4422   1.3757
 3TV  H2   H  HCH2  0   0.274  -3.4775   1.2104   0.7816
 3TV  H3   H  HCH2  0   0.240  -5.5980   0.4735  -0.3559
 3TV  H4   H  HCH2  0   0.240  -5.3705  -1.1415   0.2917
 3TV  H5   H  HCH3  0   0.226  -5.4911  -0.2078   2.6335
 3TV  H6   H  HCH3  0   0.226  -5.7469   1.4040   1.9659
 3TV  H7   H  HCH3  0   0.239  -6.9530   0.1450   1.7152
 3TV  H8   H  HNC2  0   0.427   3.9933   0.1670  -1.7286
 3TV  H9   H  HNC2  0   0.430   4.6364   1.2788  -0.6506

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
 3TV  C14  C13  single    1.523  0.020  1.523
 3TV  C13  C12  single    1.522  0.020  1.522
 3TV  S11  C12  single    1.830  0.020  1.830
 3TV  S11  C8   single    1.757  0.020  1.757
 3TV  F18  C7   single    1.326  0.020  1.326
 3TV  C8   C7   aromatic  1.384  0.020  1.384
 3TV  C8   C9   aromatic  1.388  0.020  1.388
 3TV  C7   C6   aromatic  1.386  0.020  1.386
 3TV  F15  C9   single    1.327  0.020  1.327
 3TV  C9   C10  aromatic  1.378  0.020  1.378
 3TV  C6   F17  single    1.322  0.020  1.322
 3TV  C6   C5   aromatic  1.388  0.020  1.388
 3TV  C10  C5   aromatic  1.391  0.020  1.391
 3TV  C10  F16  single    1.325  0.020  1.325
 3TV  C5   S1   single    1.788  0.020  1.788
 3TV  N2   S1   single    1.639  0.020  1.639
 3TV  S1   O4   double    1.448  0.020  1.448
 3TV  S1   O3   double    1.449  0.020  1.449
 3TV  C12  H1   single    0.970  0.020  1.090
 3TV  C12  H2   single    0.970  0.020  1.090
 3TV  C13  H3   single    0.970  0.020  1.090
 3TV  C13  H4   single    0.970  0.020  1.090
 3TV  C14  H5   single    0.970  0.020  1.090
 3TV  C14  H6   single    0.970  0.020  1.090
 3TV  C14  H7   single    0.970  0.020  1.090
 3TV  N2   H8   single    0.890  0.020  1.040
 3TV  N2   H9   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
 3TV  C8   C7   C6   121.70  3.000
 3TV  C6   C7   F18  118.25  3.000
 3TV  C8   C7   F18  120.05  3.000
 3TV  C5   C6   F17  122.31  3.000
 3TV  C5   C6   C7   120.26  3.000
 3TV  F17  C6   C7   117.42  3.000
 3TV  C9   C8   S11  121.91  3.000
 3TV  C9   C8   C7   117.64  3.000
 3TV  S11  C8   C7   120.38  3.000
 3TV  C12  S11  C8   101.27  3.000
 3TV  H2   C12  H1   108.75  3.000
 3TV  H2   C12  C13  110.66  3.000
 3TV  H1   C12  C13  110.78  3.000
 3TV  H2   C12  S11  109.64  3.000
 3TV  H1   C12  S11  108.49  3.000
 3TV  C13  C12  S11  108.48  3.000
 3TV  H4   C13  H3   106.86  3.000
 3TV  H4   C13  C14  110.01  3.000
 3TV  H3   C13  C14  109.71  3.000
 3TV  H4   C13  C12  109.52  3.000
 3TV  H3   C13  C12  109.81  3.000
 3TV  C14  C13  C12  110.85  3.000
 3TV  H7   C14  H6   107.76  3.000
 3TV  H7   C14  H5   107.80  3.000
 3TV  H6   C14  H5   107.83  3.000
 3TV  H7   C14  C13  110.84  3.000
 3TV  H6   C14  C13  111.24  3.000
 3TV  H5   C14  C13  111.21  3.000
 3TV  C10  C9   F15  118.94  3.000
 3TV  C10  C9   C8   121.21  3.000
 3TV  F15  C9   C8   119.85  3.000
 3TV  C5   C10  F16  120.31  3.000
 3TV  F16  C10  C9   118.76  3.000
 3TV  C5   C10  C9   120.92  3.000
 3TV  S1   C5   C10  118.61  3.000
 3TV  S1   C5   C6   123.11  3.000
 3TV  C10  C5   C6   118.26  3.000
 3TV  N2   S1   O4   112.97  3.000
 3TV  O4   S1   O3   118.88  3.000
 3TV  N2   S1   O3   107.26  3.000
 3TV  O3   S1   C5   108.11  3.000
 3TV  O4   S1   C5   107.81  3.000
 3TV  N2   S1   C5   100.09  3.000
 3TV  H9   N2   H8   111.39  3.000
 3TV  H9   N2   S1   112.19  3.000
 3TV  H8   N2   S1   113.49  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
 3TV  CONST_01  C10  C9   C8   C7      0.00   0.0  0
 3TV  CONST_02  C10  C5   C6   C7      0.00   0.0  0
 3TV  CONST_03  C9   C8   C7   C6      0.00   0.0  0
 3TV  CONST_04  C9   C10  C5   C6      0.00   0.0  0
 3TV  CONST_05  C5   C6   C7   C8      0.00   0.0  0
 3TV  CONST_06  C5   C10  C9   C8      0.00   0.0  0
 3TV  CONST_07  C9   C8   C7   F18   180.00   0.0  0
 3TV  CONST_08  C5   C6   C7   F18   180.00   0.0  0
 3TV  CONST_09  F15  C9   C8   C7    180.00   0.0  0
 3TV  CONST_10  S1   C5   C6   C7    180.00   0.0  0
 3TV  CONST_11  S11  C8   C7   C6    180.00   0.0  0
 3TV  CONST_12  F16  C10  C5   C6    180.00   0.0  0
 3TV  CONST_13  C8   C7   C6   F17   180.00   0.0  0
 3TV  CONST_14  C10  C5   C6   F17   180.00   0.0  0
 3TV  CONST_15  F16  C10  C9   C8    180.00   0.0  0
 3TV  CONST_16  C10  C9   C8   S11   180.00   0.0  0
 3TV  CONST_17  S1   C5   C10  C9    180.00   0.0  0
 3TV  CONST_18  C5   C10  C9   F15   180.00   0.0  0
 3TV  Var_01    N2   S1   C5   C6    117.12  30.0  2
 3TV  Var_02    C9   C8   S11  C12   -69.63  30.0  2
 3TV  Var_03    C13  C12  S11  C8   -169.01  30.0  3
 3TV  Var_04    H8   N2   S1   C5    -82.21  30.0  3
 3TV  Var_05    C14  C13  C12  S11  -178.50  30.0  1
 3TV  Var_06    H5   C14  C13  C12   -58.90  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
 3TV  plan-1  F18  0.020
 3TV  plan-1  C7   0.020
 3TV  plan-1  C6   0.020
 3TV  plan-1  F17  0.020
 3TV  plan-1  C8   0.020
 3TV  plan-1  S11  0.020
 3TV  plan-1  C9   0.020
 3TV  plan-1  F15  0.020
 3TV  plan-1  C10  0.020
 3TV  plan-1  F16  0.020
 3TV  plan-1  C5   0.020
 3TV  plan-1  S1   0.020

