# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 18:42:37 2022
#   Inital geometry file: a 71 line input string
#   Ligand name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)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
 P8S  P8S  '1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid'  ligand  29  29  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_P8S
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
 P8S  F8C  F  F    0  -0.288  -5.4075  -1.5582  -0.2022
 P8S  C8   C  CT   0   0.977  -5.3582  -0.2333  -0.2400
 P8S  F8A  F  F    0  -0.286  -5.4829   0.1694  -1.4955
 P8S  F8B  F  F    0  -0.290  -6.3780   0.2487   0.4578
 P8S  C7   C  CT   0   0.531  -4.0375   0.2917   0.3842
 P8S  F7A  F  F    0  -0.314  -4.0111   1.6214   0.2026
 P8S  F7B  F  F    0  -0.310  -4.0819   0.0342   1.6983
 P8S  C6   C  CT   0   0.594  -2.7406  -0.3402  -0.1992
 P8S  F6A  F  F    0  -0.310  -2.6448  -1.5904   0.2779
 P8S  F6B  F  F    0  -0.307  -2.8486  -0.3988  -1.5346
 P8S  C5   C  CT   0   0.615  -1.4387   0.4488   0.1465
 P8S  F5B  F  F    0  -0.311  -1.3978   1.5340  -0.6407
 P8S  F5A  F  F    0  -0.310  -1.4928   0.8459   1.4259
 P8S  C4   C  CT   0   0.617  -0.1291  -0.3792  -0.0504
 P8S  F4A  F  F    0  -0.311  -0.0165  -1.2216   0.9868
 P8S  F4B  F  F    0  -0.312  -0.2328  -1.0961  -1.1795
 P8S  C3   C  CT   0   0.610   1.1595   0.4979  -0.1484
 P8S  F3B  F  F    0  -0.313   1.1901   1.0420  -1.3749
 P8S  F3A  F  F    0  -0.315   1.0825   1.4845   0.7588
 P8S  C2   C  CT   0   0.616   2.4844  -0.2871   0.0974
 P8S  F2A  F  F    0  -0.311   2.5869  -0.5058   1.4181
 P8S  F2B  F  F    0  -0.316   2.4019  -1.4725  -0.5288
 P8S  C1   C  CT   0   0.435   3.7608   0.4358  -0.3953
 P8S  F1B  F  F    0  -0.316   3.8222   0.3153  -1.7332
 P8S  F1A  F  F    0  -0.320   3.6740   1.7483  -0.0993
 P8S  S1   S  S    0   1.387   5.3544  -0.2125   0.3272
 P8S  O3   O  OS   0  -0.715   5.2214  -1.6653   0.2125
 P8S  O1   O  OS  -1  -0.715   6.3530   0.3845  -0.5612
 P8S  O2   O  OS   0  -0.715   5.3564   0.3129   1.6912

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
 P8S  F8C  C8   single  1.326  0.020  1.326
 P8S  F6B  C6   single  1.341  0.020  1.341
 P8S  F8A  C8   single  1.324  0.020  1.324
 P8S  F7A  C7   single  1.342  0.020  1.342
 P8S  C8   C7   single  1.552  0.020  1.552
 P8S  C8   F8B  single  1.326  0.020  1.326
 P8S  F5B  C5   single  1.341  0.020  1.341
 P8S  F5A  C5   single  1.341  0.020  1.341
 P8S  C7   C6   single  1.556  0.020  1.556
 P8S  C7   F7B  single  1.340  0.020  1.340
 P8S  C6   C5   single  1.561  0.020  1.561
 P8S  C6   F6A  single  1.342  0.020  1.342
 P8S  C5   C4   single  1.562  0.020  1.562
 P8S  F3B  C3   single  1.342  0.020  1.342
 P8S  F2B  C2   single  1.343  0.020  1.343
 P8S  F1B  C1   single  1.345  0.020  1.345
 P8S  F1A  C1   single  1.348  0.020  1.348
 P8S  C4   C3   single  1.562  0.020  1.562
 P8S  C4   F4B  single  1.341  0.020  1.341
 P8S  C4   F4A  single  1.341  0.020  1.341
 P8S  C3   C2   single  1.559  0.020  1.559
 P8S  C3   F3A  single  1.343  0.020  1.343
 P8S  C2   C1   single  1.547  0.020  1.547
 P8S  C2   F2A  single  1.343  0.020  1.343
 P8S  C1   S1   single  1.866  0.020  1.866
 P8S  S1   O3   deloc   1.463  0.020  1.463
 P8S  S1   O2   deloc   1.462  0.020  1.462
 P8S  S1   O1   deloc   1.464  0.020  1.464

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
 P8S  C7   C8  F8B  108.65  3.000
 P8S  F8B  C8  F8A  108.41  3.000
 P8S  C7   C8  F8A  111.01  3.000
 P8S  F8B  C8  F8C  108.63  3.000
 P8S  C7   C8  F8C  110.98  3.000
 P8S  F8A  C8  F8C  109.10  3.000
 P8S  C6   C7  F7B  108.50  3.000
 P8S  F7B  C7  F7A  108.89  3.000
 P8S  C6   C7  F7A  109.58  3.000
 P8S  F7B  C7  C8   107.53  3.000
 P8S  C6   C7  C8   114.90  3.000
 P8S  F7A  C7  C8   107.30  3.000
 P8S  C5   C6  F6B  108.04  3.000
 P8S  C5   C6  F6A  109.43  3.000
 P8S  F6B  C6  F6A  108.61  3.000
 P8S  F6A  C6  C7   107.74  3.000
 P8S  C5   C6  C7   114.00  3.000
 P8S  F6B  C6  C7   108.90  3.000
 P8S  C4   C5  F5A  108.13  3.000
 P8S  C4   C5  F5B  109.23  3.000
 P8S  F5A  C5  F5B  108.76  3.000
 P8S  C4   C5  C6   113.79  3.000
 P8S  F5A  C5  C6   109.11  3.000
 P8S  F5B  C5  C6   107.72  3.000
 P8S  C3   C4  F4B  108.13  3.000
 P8S  F4B  C4  F4A  108.77  3.000
 P8S  C3   C4  F4A  109.39  3.000
 P8S  F4A  C4  C5   107.81  3.000
 P8S  F4B  C4  C5   108.94  3.000
 P8S  C3   C4  C5   113.71  3.000
 P8S  C2   C3  F3A  108.19  3.000
 P8S  F3A  C3  F3B  108.72  3.000
 P8S  C2   C3  F3B  109.19  3.000
 P8S  F3A  C3  C4   108.84  3.000
 P8S  C2   C3  C4   114.10  3.000
 P8S  F3B  C3  C4   107.69  3.000
 P8S  C1   C2  F2B  108.33  3.000
 P8S  C1   C2  F2A  109.05  3.000
 P8S  F2B  C2  F2A  108.63  3.000
 P8S  F2A  C2  C3   107.58  3.000
 P8S  C1   C2  C3   114.55  3.000
 P8S  F2B  C2  C3   108.57  3.000
 P8S  S1   C1  F1A  107.95  3.000
 P8S  S1   C1  F1B  108.36  3.000
 P8S  F1A  C1  F1B  107.98  3.000
 P8S  S1   C1  C2   114.76  3.000
 P8S  F1A  C1  C2   109.38  3.000
 P8S  F1B  C1  C2   108.22  3.000
 P8S  O2   S1  O1   114.75  3.000
 P8S  O1   S1  O3   114.79  3.000
 P8S  O2   S1  O3   115.48  3.000
 P8S  O1   S1  C1   101.89  3.000
 P8S  O2   S1  C1   103.74  3.000
 P8S  O3   S1  C1   103.71  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
 P8S  Var_01  F7A  C7  C8  F8C  174.69  30.0  3
 P8S  Var_02  F6B  C6  C7  C8    43.73  30.0  3
 P8S  Var_03  F5B  C5  C6  C7   -76.24  30.0  3
 P8S  Var_04  C3   C4  C5  C6   161.78  30.0  3
 P8S  Var_05  F3B  C3  C4  C5   -76.56  30.0  3
 P8S  Var_06  F2B  C2  C3  C4    41.59  30.0  3
 P8S  Var_07  F1B  C1  C2  C3   -76.43  30.0  3
 P8S  Var_08  O3   S1  C1  C2    45.98  30.0  3

