# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 09:22:49 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: hexadecane-1-sulfonyl fluoride
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC[S](F)(=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
 HSF  HSF  'hexadecane-1-sulfonyl fluoride'  ligand  53  20  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HSF
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
 HSF  C1    C  CH2   0  -0.649   0.7769   0.0084  -6.4822
 HSF  C2    C  CH2   0  -0.454  -0.1660   0.0100  -5.2843
 HSF  C3    C  CH2   0  -0.418   0.6394  -0.0030  -3.9893
 HSF  C4    C  CH2   0  -0.416  -0.2472  -0.0011  -2.7506
 HSF  C5    C  CH2   0  -0.414   0.5576  -0.0146  -1.4571
 HSF  C6    C  CH2   0  -0.413  -0.3103  -0.0126  -0.2047
 HSF  C7    C  CH2   0  -0.412   0.5043  -0.0289   1.0828
 HSF  C8    C  CH2   0  -0.412  -0.3524  -0.0119   2.3427
 HSF  C9    C  CH2   0  -0.412   0.4698  -0.0281   3.6255
 HSF  C10   C  CH2   0  -0.412  -0.3808  -0.0121   4.8893
 HSF  C11   C  CH2   0  -0.412   0.4452  -0.0239   6.1697
 HSF  C12   C  CH2   0  -0.411  -0.4041  -0.0094   7.4347
 HSF  C13   C  CH2   0  -0.412   0.4212  -0.0195   8.7155
 HSF  C14   C  CH2   0  -0.406  -0.4302  -0.0040   9.9789
 HSF  C15   C  CH2   0  -0.419   0.3907  -0.0127  11.2630
 HSF  C16   C  CH3   0  -0.662  -0.4761   0.0026  12.5147
 HSF  S1    S  S     0   1.541  -0.1343   0.0264  -8.0055
 HSF  O1S   O  OS    0  -0.620  -0.8356  -1.2139  -8.2172
 HSF  O2S   O  OS    0  -0.620  -0.8099   1.2827  -8.2054
 HSF  F     F  F     0  -0.417   1.0975   0.0187  -9.0346
 HSF  H11   H  HCH2  0   0.323   1.4191   0.8903  -6.4921
 HSF  H12   H  HCH2  0   0.323   1.4009  -0.8863  -6.5030
 HSF  H21   H  HCH2  0   0.256  -0.8194  -0.8645  -5.3200
 HSF  H22   H  HCH2  0   0.256  -0.8041   0.8963  -5.3110
 HSF  H31   H  HCH2  0   0.227   1.3022   0.8679  -3.9648
 HSF  H32   H  HCH2  0   0.227   1.2874  -0.8851  -3.9733
 HSF  H41   H  HCH2  0   0.215  -0.9126  -0.8707  -2.7772
 HSF  H42   H  HCH2  0   0.215  -0.8959   0.8813  -2.7684
 HSF  H51   H  HCH2  0   0.210   1.2245   0.8545  -1.4365
 HSF  H52   H  HCH2  0   0.210   1.2086  -0.8960  -1.4451
 HSF  H61   H  HCH2  0   0.208  -0.9786  -0.8807  -0.2239
 HSF  H62   H  HCH2  0   0.208  -0.9596   0.8702  -0.2139
 HSF  H71   H  HCH2  0   0.207   1.1816   0.8327   1.0940
 HSF  H72   H  HCH2  0   0.207   1.1465  -0.9169   1.0937
 HSF  H81   H  HCH2  0   0.206  -1.0295  -0.8734   2.3334
 HSF  H82   H  HCH2  0   0.206  -0.9937   0.8769   2.3338
 HSF  H91   H  HCH2  0   0.206   1.1453   0.8349   3.6331
 HSF  H92   H  HCH2  0   0.206   1.1135  -0.9153   3.6325
 HSF  H101  H  HCH2  0   0.206  -1.0553  -0.8758   4.8842
 HSF  H102  H  HCH2  0   0.206  -1.0252   0.8743   4.8816
 HSF  H111  H  HCH2  0   0.206   1.1175   0.8416   6.1748
 HSF  H112  H  HCH2  0   0.206   1.0919  -0.9087   6.1766
 HSF  H121  H  HCH2  0   0.206  -1.0772  -0.8742   7.4299
 HSF  H122  H  HCH2  0   0.206  -1.0501   0.8760   7.4267
 HSF  H131  H  HCH2  0   0.206   1.0938   0.8459   8.7205
 HSF  H132  H  HCH2  0   0.206   1.0677  -0.9045   8.7242
 HSF  H141  H  HCH2  0   0.205  -1.1031  -0.8692   9.9742
 HSF  H142  H  HCH2  0   0.205  -1.0769   0.8810   9.9698
 HSF  H151  H  HCH2  0   0.210   1.0613   0.8524  11.2695
 HSF  H152  H  HCH2  0   0.210   1.0365  -0.8965  11.2735
 HSF  H161  H  HCH3  0   0.225   0.1261  -0.0037  13.4241
 HSF  H162  H  HCH3  0   0.215  -1.1078   0.8925  12.5435
 HSF  H163  H  HCH3  0   0.215  -1.1338  -0.8684  12.5475

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
 HSF  C1   C2    single  1.524  0.020  1.524
 HSF  C1   S1    single  1.775  0.020  1.775
 HSF  C1   H11   single  0.970  0.020  1.090
 HSF  C1   H12   single  0.970  0.020  1.090
 HSF  C2   C3    single  1.525  0.020  1.525
 HSF  C2   H21   single  0.970  0.020  1.090
 HSF  C2   H22   single  0.970  0.020  1.090
 HSF  C3   C4    single  1.523  0.020  1.523
 HSF  C3   H31   single  0.970  0.020  1.090
 HSF  C3   H32   single  0.970  0.020  1.090
 HSF  C4   C5    single  1.523  0.020  1.523
 HSF  C4   H41   single  0.970  0.020  1.090
 HSF  C4   H42   single  0.970  0.020  1.090
 HSF  C5   C6    single  1.524  0.020  1.524
 HSF  C5   H51   single  0.970  0.020  1.090
 HSF  C5   H52   single  0.970  0.020  1.090
 HSF  C6   C7    single  1.524  0.020  1.524
 HSF  C6   H61   single  0.970  0.020  1.090
 HSF  C6   H62   single  0.970  0.020  1.090
 HSF  C7   C8    single  1.524  0.020  1.524
 HSF  C7   H71   single  0.970  0.020  1.090
 HSF  C7   H72   single  0.970  0.020  1.090
 HSF  C8   C9    single  1.524  0.020  1.524
 HSF  C8   H81   single  0.970  0.020  1.090
 HSF  C8   H82   single  0.970  0.020  1.090
 HSF  C9   C10   single  1.524  0.020  1.524
 HSF  C9   H91   single  0.970  0.020  1.090
 HSF  C9   H92   single  0.970  0.020  1.090
 HSF  C10  C11   single  1.524  0.020  1.524
 HSF  C10  H101  single  0.970  0.020  1.090
 HSF  C10  H102  single  0.970  0.020  1.090
 HSF  C11  C12   single  1.524  0.020  1.524
 HSF  C11  H111  single  0.970  0.020  1.090
 HSF  C11  H112  single  0.970  0.020  1.090
 HSF  C12  C13   single  1.524  0.020  1.524
 HSF  C12  H121  single  0.970  0.020  1.090
 HSF  C12  H122  single  0.970  0.020  1.090
 HSF  C13  C14   single  1.524  0.020  1.524
 HSF  C13  H131  single  0.970  0.020  1.090
 HSF  C13  H132  single  0.970  0.020  1.090
 HSF  C14  C15   single  1.524  0.020  1.524
 HSF  C14  H141  single  0.970  0.020  1.090
 HSF  C14  H142  single  0.970  0.020  1.090
 HSF  C15  C16   single  1.523  0.020  1.523
 HSF  C15  H151  single  0.970  0.020  1.090
 HSF  C15  H152  single  0.970  0.020  1.090
 HSF  C16  H161  single  0.970  0.020  1.090
 HSF  C16  H162  single  0.970  0.020  1.090
 HSF  C16  H163  single  0.970  0.020  1.090
 HSF  S1   O1S   double  1.441  0.020  1.441
 HSF  S1   O2S   double  1.440  0.020  1.440
 HSF  S1   F     single  1.605  0.020  1.605

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
 HSF  H12   C1   H11   109.03  3.000
 HSF  H12   C1   S1    106.59  3.000
 HSF  H11   C1   S1    106.63  3.000
 HSF  H12   C1   C2    111.69  3.000
 HSF  H11   C1   C2    111.74  3.000
 HSF  S1    C1   C2    110.91  3.000
 HSF  H22   C2   H21   107.42  3.000
 HSF  H22   C2   C3    109.64  3.000
 HSF  H21   C2   C3    109.69  3.000
 HSF  H22   C2   C1    110.06  3.000
 HSF  H21   C2   C1    110.08  3.000
 HSF  C3    C2   C1    109.91  3.000
 HSF  H32   C3   H31   106.40  3.000
 HSF  H32   C3   C4    109.49  3.000
 HSF  H31   C3   C4    109.46  3.000
 HSF  H32   C3   C2    109.39  3.000
 HSF  H31   C3   C2    109.39  3.000
 HSF  C4    C3   C2    112.53  3.000
 HSF  H42   C4   H41   106.23  3.000
 HSF  H42   C4   C5    109.50  3.000
 HSF  H41   C4   C5    109.54  3.000
 HSF  H42   C4   C3    109.42  3.000
 HSF  H41   C4   C3    109.44  3.000
 HSF  C5    C4   C3    112.51  3.000
 HSF  H52   C5   H51   106.04  3.000
 HSF  H52   C5   C6    109.29  3.000
 HSF  H51   C5   C6    109.27  3.000
 HSF  H52   C5   C4    109.29  3.000
 HSF  H51   C5   C4    109.30  3.000
 HSF  C6    C5   C4    113.38  3.000
 HSF  H62   C6   H61   106.06  3.000
 HSF  H62   C6   C7    109.42  3.000
 HSF  H61   C6   C7    109.41  3.000
 HSF  H62   C6   C5    109.37  3.000
 HSF  H61   C6   C5    109.39  3.000
 HSF  C7    C6   C5    112.95  3.000
 HSF  H72   C7   H71   105.95  3.000
 HSF  H72   C7   C8    109.29  3.000
 HSF  H71   C7   C8    109.28  3.000
 HSF  H72   C7   C6    109.29  3.000
 HSF  H71   C7   C6    109.31  3.000
 HSF  C8    C7   C6    113.45  3.000
 HSF  H82   C8   H81   106.02  3.000
 HSF  H82   C8   C9    109.34  3.000
 HSF  H81   C8   C9    109.40  3.000
 HSF  H82   C8   C7    109.35  3.000
 HSF  H81   C8   C7    109.37  3.000
 HSF  C9    C8   C7    113.12  3.000
 HSF  H92   C9   H91   105.99  3.000
 HSF  H92   C9   C10   109.33  3.000
 HSF  H91   C9   C10   109.28  3.000
 HSF  H92   C9   C8    109.32  3.000
 HSF  H91   C9   C8    109.27  3.000
 HSF  C10   C9   C8    113.39  3.000
 HSF  H102  C10  H101  106.00  3.000
 HSF  H102  C10  C11   109.32  3.000
 HSF  H101  C10  C11   109.36  3.000
 HSF  H102  C10  C9    109.32  3.000
 HSF  H101  C10  C9    109.36  3.000
 HSF  C11   C10  C9    113.22  3.000
 HSF  H112  C11  H111  106.00  3.000
 HSF  H112  C11  C12   109.35  3.000
 HSF  H111  C11  C12   109.30  3.000
 HSF  H112  C11  C10   109.35  3.000
 HSF  H111  C11  C10   109.29  3.000
 HSF  C12   C11  C10   113.29  3.000
 HSF  H122  C12  H121  105.99  3.000
 HSF  H122  C12  C13   109.31  3.000
 HSF  H121  C12  C13   109.34  3.000
 HSF  H122  C12  C11   109.28  3.000
 HSF  H121  C12  C11   109.34  3.000
 HSF  C13   C12  C11   113.32  3.000
 HSF  H132  C13  H131  106.00  3.000
 HSF  H132  C13  C14   109.34  3.000
 HSF  H131  C13  C14   109.34  3.000
 HSF  H132  C13  C12   109.36  3.000
 HSF  H131  C13  C12   109.33  3.000
 HSF  C14   C13  C12   113.22  3.000
 HSF  H142  C14  H141  105.97  3.000
 HSF  H142  C14  C15   109.23  3.000
 HSF  H141  C14  C15   109.25  3.000
 HSF  H142  C14  C13   109.33  3.000
 HSF  H141  C14  C13   109.36  3.000
 HSF  C15   C14  C13   113.43  3.000
 HSF  H152  C15  H151  106.05  3.000
 HSF  H152  C15  C16   109.64  3.000
 HSF  H151  C15  C16   109.63  3.000
 HSF  H152  C15  C14   109.30  3.000
 HSF  H151  C15  C14   109.30  3.000
 HSF  C16   C15  C14   112.70  3.000
 HSF  H163  C16  H162  107.52  3.000
 HSF  H163  C16  H161  107.64  3.000
 HSF  H162  C16  H161  107.59  3.000
 HSF  H163  C16  C15   111.07  3.000
 HSF  H162  C16  C15   111.05  3.000
 HSF  H161  C16  C15   111.78  3.000
 HSF  F     S1   O2S   105.97  3.000
 HSF  F     S1   O1S   105.98  3.000
 HSF  O2S   S1   O1S   120.15  3.000
 HSF  F     S1   C1     98.99  3.000
 HSF  O2S   S1   C1    111.64  3.000
 HSF  O1S   S1   C1    111.55  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
 HSF  Var_01  C4    C3   C2   C1    179.96  30.0  3
 HSF  Var_02  O1S   S1   C1   C2    -68.69  30.0  3
 HSF  Var_03  C5    C4   C3   C2    179.98  30.0  3
 HSF  Var_04  S1    C1   C2   C3   -179.90  30.0  1
 HSF  Var_05  C6    C5   C4   C3    179.98  30.0  3
 HSF  Var_06  C7    C6   C5   C4    179.89  30.0  3
 HSF  Var_07  C8    C7   C6   C5    179.38  30.0  3
 HSF  Var_08  C9    C8   C7   C6   -179.99  30.0  3
 HSF  Var_09  C10   C9   C8   C7   -179.96  30.0  3
 HSF  Var_10  C11   C10  C9   C8   -179.82  30.0  3
 HSF  Var_11  C12   C11  C10  C9   -179.94  30.0  3
 HSF  Var_12  C13   C12  C11  C10  -179.93  30.0  3
 HSF  Var_13  C14   C13  C12  C11   179.96  30.0  3
 HSF  Var_14  C15   C14  C13  C12  -179.95  30.0  3
 HSF  Var_15  C16   C15  C14  C13  -179.99  30.0  3
 HSF  Var_16  H161  C16  C15  C14  -179.99  30.0  3

