# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 16:31:12 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: ~{N}-[3,3,3-tris(fluoranyl)propyl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)CCN[S](=O)(=O)c1ccccc1
#
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
 GG8  GG8  ~{N}-[3,3,3-tris(fluoranyl)propyl]benzenesulfonamide  ligand  26  16  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GG8
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
 GG8  C4   C  CR6   0  -0.198  -2.1841   0.0055   0.1410
 GG8  C5   C  CR16  0  -0.232  -2.1117   0.9395   1.1666
 GG8  C6   C  CR16  0  -0.242  -2.7921   2.1411   1.0299
 GG8  C7   C  CR16  0  -0.235  -3.5328   2.3975  -0.1156
 GG8  C8   C  CR16  0  -0.242  -3.5988   1.4531  -1.1330
 GG8  C9   C  CR16  0  -0.235  -2.9230   0.2494  -1.0110
 GG8  N1   N  NC1   0  -0.731   0.1544  -1.2830  -0.5060
 GG8  C3   C  CH2   0  -0.293   1.0751  -0.2673  -0.0099
 GG8  F1   F  F     0  -0.312   3.6797   0.4374   1.1114
 GG8  C1   C  CT    0   0.991   3.4732   0.4855  -0.2139
 GG8  F2   F  F     0  -0.312   3.1386   1.7531  -0.5015
 GG8  F3   F  F     0  -0.308   4.6559   0.2549  -0.8000
 GG8  C2   C  CH2   0  -0.651   2.4311  -0.5007  -0.6653
 GG8  S1   S  S     0   1.375  -1.2792  -1.5127   0.2752
 GG8  O1   O  OS    0  -0.652  -0.9684  -1.7256   1.6783
 GG8  O2   O  OS    0  -0.653  -1.9821  -2.5348  -0.4803
 GG8  H1   H  HCR6  0   0.286  -1.5445   0.7380   2.0650
 GG8  H2   H  HCR6  0   0.275  -2.7451   2.8741   1.8237
 GG8  H3   H  HCR6  0   0.274  -4.0642   3.3348  -0.2152
 GG8  H4   H  HCR6  0   0.274  -4.1814   1.6516  -2.0224
 GG8  H5   H  HCR6  0   0.287  -2.9826  -0.4856  -1.8025
 GG8  H6   H  HNC1  0   0.415   0.0291  -1.2658  -1.5135
 GG8  H7   H  HCH2  0   0.259   0.7129   0.7434  -0.2208
 GG8  H8   H  HCH2  0   0.275   1.1586  -0.3790   1.0701
 GG8  H9   H  HCH2  0   0.294   2.7848  -1.5071  -0.4343
 GG8  H10  H  HCH2  0   0.290   2.3438  -0.4244  -1.7515

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
 GG8  F2  C1   single    1.342  0.020  1.342
 GG8  O2  S1   double    1.452  0.020  1.452
 GG8  F1  C1   single    1.342  0.020  1.342
 GG8  C1  F3   single    1.340  0.020  1.340
 GG8  C1  C2   single    1.504  0.020  1.504
 GG8  S1  N1   single    1.649  0.020  1.649
 GG8  S1  O1   double    1.453  0.020  1.453
 GG8  S1  C4   single    1.773  0.020  1.773
 GG8  N1  C3   single    1.458  0.020  1.458
 GG8  C5  C4   aromatic  1.389  0.020  1.389
 GG8  C5  C6   aromatic  1.388  0.020  1.388
 GG8  C2  C3   single    1.524  0.020  1.524
 GG8  C4  C9   aromatic  1.390  0.020  1.390
 GG8  C6  C7   aromatic  1.388  0.020  1.388
 GG8  C9  C8   aromatic  1.386  0.020  1.386
 GG8  C7  C8   aromatic  1.390  0.020  1.390
 GG8  C5  H1   single    0.930  0.020  1.080
 GG8  C6  H2   single    0.930  0.020  1.080
 GG8  C7  H3   single    0.930  0.020  1.080
 GG8  C8  H4   single    0.930  0.020  1.080
 GG8  C9  H5   single    0.930  0.020  1.080
 GG8  N1  H6   single    0.890  0.020  1.040
 GG8  C3  H7   single    0.970  0.020  1.090
 GG8  C3  H8   single    0.970  0.020  1.090
 GG8  C2  H9   single    0.970  0.020  1.090
 GG8  C2  H10  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
 GG8  S1   C4  C9  118.97  3.000
 GG8  C9   C4  C5  121.44  3.000
 GG8  S1   C4  C5  119.57  3.000
 GG8  H1   C5  C6  120.02  3.000
 GG8  H1   C5  C4  121.03  3.000
 GG8  C6   C5  C4  118.95  3.000
 GG8  H2   C6  C7  120.25  3.000
 GG8  H2   C6  C5  119.56  3.000
 GG8  C7   C6  C5  120.19  3.000
 GG8  H3   C7  C8  119.86  3.000
 GG8  H3   C7  C6  119.87  3.000
 GG8  C8   C7  C6  120.27  3.000
 GG8  H4   C8  C9  119.63  3.000
 GG8  H4   C8  C7  120.19  3.000
 GG8  C9   C8  C7  120.18  3.000
 GG8  H5   C9  C8  119.92  3.000
 GG8  H5   C9  C4  121.10  3.000
 GG8  C8   C9  C4  118.98  3.000
 GG8  H6   N1  S1  111.42  3.000
 GG8  H6   N1  C3  113.82  3.000
 GG8  S1   N1  C3  119.01  3.000
 GG8  H8   C3  H7  108.13  3.000
 GG8  H8   C3  C2  110.03  3.000
 GG8  H7   C3  C2  110.68  3.000
 GG8  H8   C3  N1  108.33  3.000
 GG8  H7   C3  N1  111.65  3.000
 GG8  C2   C3  N1  107.99  3.000
 GG8  C2   C1  F3  111.56  3.000
 GG8  C2   C1  F2  112.47  3.000
 GG8  F3   C1  F2  106.78  3.000
 GG8  C2   C1  F1  112.30  3.000
 GG8  F3   C1  F1  106.86  3.000
 GG8  F2   C1  F1  106.49  3.000
 GG8  H10  C2  H9  107.50  3.000
 GG8  H10  C2  C1  107.94  3.000
 GG8  H9   C2  C1  108.45  3.000
 GG8  H10  C2  C3  110.23  3.000
 GG8  H9   C2  C3  109.79  3.000
 GG8  C1   C2  C3  112.77  3.000
 GG8  O2   S1  O1  120.18  3.000
 GG8  O1   S1  N1  106.98  3.000
 GG8  O2   S1  N1  105.81  3.000
 GG8  O1   S1  C4  107.93  3.000
 GG8  N1   S1  C4  106.78  3.000
 GG8  O2   S1  C4  108.44  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
 GG8  CONST_01  C7  C6  C5  C4     0.00   0.0  0
 GG8  CONST_02  C7  C8  C9  C4     0.00   0.0  0
 GG8  CONST_03  C8  C9  C4  C5     0.00   0.0  0
 GG8  CONST_04  C8  C7  C6  C5     0.00   0.0  0
 GG8  CONST_05  C9  C4  C5  C6     0.00   0.0  0
 GG8  CONST_06  C9  C8  C7  C6     0.00   0.0  0
 GG8  CONST_07  S1  C4  C5  C6   180.00   0.0  0
 GG8  CONST_08  S1  C4  C9  C8   180.00   0.0  0
 GG8  CONST_09  H2  C6  C5  C4   180.00   0.0  0
 GG8  CONST_10  H4  C8  C9  C4   180.00   0.0  0
 GG8  CONST_11  H5  C9  C4  C5   180.00   0.0  0
 GG8  CONST_12  H3  C7  C6  C5   180.00   0.0  0
 GG8  CONST_13  H1  C5  C6  C7   180.00   0.0  0
 GG8  Var_01    O2  S1  C4  C5   151.68  30.0  2
 GG8  Var_02    C3  N1  S1  C4    62.35  30.0  3
 GG8  Var_03    C1  C2  C3  N1  -179.35  30.0  1
 GG8  Var_04    F2  C1  C2  C3   -60.30  30.0  3
 GG8  Var_05    S1  N1  C3  C2   165.78  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
 GG8  plan-1  C4  0.020
 GG8  plan-1  C5  0.020
 GG8  plan-1  C6  0.020
 GG8  plan-1  C7  0.020
 GG8  plan-1  C8  0.020
 GG8  plan-1  C9  0.020
 GG8  plan-1  S1  0.020
 GG8  plan-1  H1  0.020
 GG8  plan-1  H2  0.020
 GG8  plan-1  H3  0.020
 GG8  plan-1  H4  0.020
 GG8  plan-1  H5  0.020

