# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 12:54:13 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: hexadecane-1-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC[S](O)(=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
 HDS  HDS  'hexadecane-1-sulfonic acid'  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_HDS
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
 HDS  C1    C  CH2    0  -0.631   0.7881   0.0384  -6.5649
 HDS  C2    C  CH2    0  -0.424  -0.1198   0.0166  -5.3461
 HDS  C3    C  CH2    0  -0.413   0.6780  -0.0255  -4.0477
 HDS  C4    C  CH2    0  -0.413  -0.2044  -0.0479  -2.8058
 HDS  C5    C  CH2    0  -0.412   0.5962  -0.0543  -1.5096
 HDS  C6    C  CH2    0  -0.412  -0.2742  -0.0687  -0.2591
 HDS  C7    C  CH2    0  -0.412   0.5347  -0.0433   1.0319
 HDS  C8    C  CH2    0  -0.412  -0.3286  -0.0582   2.2875
 HDS  C9    C  CH2    0  -0.412   0.4842  -0.0144   3.5755
 HDS  C10   C  CH2    0  -0.412  -0.3764  -0.0279   4.8331
 HDS  C11   C  CH2    0  -0.412   0.4383   0.0113   6.1200
 HDS  C12   C  CH2    0  -0.411  -0.4225  -0.0008   7.3774
 HDS  C13   C  CH2    0  -0.412   0.3903   0.0438   8.6655
 HDS  C14   C  CH2    0  -0.406  -0.4730   0.0315   9.9210
 HDS  C15   C  CH2    0  -0.419   0.3348   0.0750  11.2124
 HDS  C16   C  CH3    0  -0.662  -0.5435   0.0590  12.4562
 HDS  S1    S  S      0   1.400  -0.1062   0.1592  -8.1220
 HDS  O1S   O  OS     0  -0.774  -0.9756  -1.0341  -8.1869
 HDS  O2S   O  OS     0  -0.774  -0.8710   1.4221  -8.0505
 HDS  O3S   O  OS    -1  -0.772   0.9333   0.1725  -9.1720
 HDS  H11   H  HCH2   0   0.254   1.4704   0.8911  -6.5236
 HDS  H12   H  HCH2   0   0.255   1.3982  -0.8671  -6.6124
 HDS  H21   H  HCH2   0   0.224  -0.7838  -0.8504  -5.3981
 HDS  H22   H  HCH2   0   0.224  -0.7589   0.9037  -5.3512
 HDS  H31   H  HCH2   0   0.211   1.3423   0.8447  -4.0027
 HDS  H32   H  HCH2   0   0.212   1.3303  -0.9057  -4.0469
 HDS  H41   H  HCH2   0   0.209  -0.8564  -0.9279  -2.8379
 HDS  H42   H  HCH2   0   0.208  -0.8692   0.8230  -2.8177
 HDS  H51   H  HCH2   0   0.207   1.2489   0.8258  -1.4848
 HDS  H52   H  HCH2   0   0.207   1.2623  -0.9244  -1.4977
 HDS  H61   H  HCH2   0   0.207  -0.9143  -0.9580  -0.2711
 HDS  H62   H  HCH2   0   0.206  -0.9521   0.7921  -0.2791
 HDS  H71   H  HCH2   0   0.206   1.1719   0.8484   1.0417
 HDS  H72   H  HCH2   0   0.206   1.2160  -0.9015   1.0505
 HDS  H81   H  HCH2   0   0.206  -0.9575  -0.9559   2.2847
 HDS  H82   H  HCH2   0   0.206  -1.0177   0.7936   2.2639
 HDS  H91   H  HCH2   0   0.206   1.1128   0.8834   3.5767
 HDS  H92   H  HCH2   0   0.206   1.1737  -0.8658   3.5991
 HDS  H101  H  HCH2   0   0.206  -1.0093  -0.9227   4.8306
 HDS  H102  H  HCH2   0   0.206  -1.0622   0.8266   4.8119
 HDS  H111  H  HCH2   0   0.206   1.0709   0.9063   6.1220
 HDS  H112  H  HCH2   0   0.206   1.1242  -0.8431   6.1417
 HDS  H121  H  HCH2   0   0.206  -1.0525  -0.8978   7.3768
 HDS  H122  H  HCH2   0   0.206  -1.1111   0.8513   7.3534
 HDS  H131  H  HCH2   0   0.206   1.0199   0.9411   8.6664
 HDS  H132  H  HCH2   0   0.206   1.0788  -0.8083   8.6905
 HDS  H141  H  HCH2   0   0.205  -1.1037  -0.8650   9.9190
 HDS  H142  H  HCH2   0   0.205  -1.1614   0.8844   9.8960
 HDS  H151  H  HCH2   0   0.210   0.9625   0.9719  11.2167
 HDS  H152  H  HCH2   0   0.210   1.0230  -0.7757  11.2374
 HDS  H161  H  HCH3   0   0.225   0.0498   0.0879  13.3709
 HDS  H162  H  HCH3   0   0.215  -1.2173   0.9178  12.4718
 HDS  H163  H  HCH3   0   0.215  -1.1588  -0.8422  12.4900

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
 HDS  C1   C2    single  1.520  0.020  1.520
 HDS  C1   S1    single  1.800  0.020  1.800
 HDS  C1   H11   single  0.970  0.020  1.090
 HDS  C1   H12   single  0.970  0.020  1.090
 HDS  C2   C3    single  1.525  0.020  1.525
 HDS  C2   H21   single  0.970  0.020  1.090
 HDS  C2   H22   single  0.970  0.020  1.090
 HDS  C3   C4    single  1.524  0.020  1.524
 HDS  C3   H31   single  0.970  0.020  1.090
 HDS  C3   H32   single  0.970  0.020  1.090
 HDS  C4   C5    single  1.524  0.020  1.524
 HDS  C4   H41   single  0.970  0.020  1.090
 HDS  C4   H42   single  0.970  0.020  1.090
 HDS  C5   C6    single  1.524  0.020  1.524
 HDS  C5   H51   single  0.970  0.020  1.090
 HDS  C5   H52   single  0.970  0.020  1.090
 HDS  C6   C7    single  1.524  0.020  1.524
 HDS  C6   H61   single  0.970  0.020  1.090
 HDS  C6   H62   single  0.970  0.020  1.090
 HDS  C7   C8    single  1.524  0.020  1.524
 HDS  C7   H71   single  0.970  0.020  1.090
 HDS  C7   H72   single  0.970  0.020  1.090
 HDS  C8   C9    single  1.524  0.020  1.524
 HDS  C8   H81   single  0.970  0.020  1.090
 HDS  C8   H82   single  0.970  0.020  1.090
 HDS  C9   C10   single  1.524  0.020  1.524
 HDS  C9   H91   single  0.970  0.020  1.090
 HDS  C9   H92   single  0.970  0.020  1.090
 HDS  C10  C11   single  1.524  0.020  1.524
 HDS  C10  H101  single  0.970  0.020  1.090
 HDS  C10  H102  single  0.970  0.020  1.090
 HDS  C11  C12   single  1.524  0.020  1.524
 HDS  C11  H111  single  0.970  0.020  1.090
 HDS  C11  H112  single  0.970  0.020  1.090
 HDS  C12  C13   single  1.524  0.020  1.524
 HDS  C12  H121  single  0.970  0.020  1.090
 HDS  C12  H122  single  0.970  0.020  1.090
 HDS  C13  C14   single  1.524  0.020  1.524
 HDS  C13  H131  single  0.970  0.020  1.090
 HDS  C13  H132  single  0.970  0.020  1.090
 HDS  C14  C15   single  1.524  0.020  1.524
 HDS  C14  H141  single  0.970  0.020  1.090
 HDS  C14  H142  single  0.970  0.020  1.090
 HDS  C15  C16   single  1.523  0.020  1.523
 HDS  C15  H151  single  0.970  0.020  1.090
 HDS  C15  H152  single  0.970  0.020  1.090
 HDS  C16  H161  single  0.970  0.020  1.090
 HDS  C16  H162  single  0.970  0.020  1.090
 HDS  C16  H163  single  0.970  0.020  1.090
 HDS  S1   O1S   deloc   1.478  0.020  1.478
 HDS  S1   O2S   deloc   1.478  0.020  1.478
 HDS  S1   O3S   deloc   1.478  0.020  1.478

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
 HDS  H12   C1   H11   107.43  3.000
 HDS  H12   C1   S1    107.18  3.000
 HDS  H11   C1   S1    106.89  3.000
 HDS  H12   C1   C2    110.88  3.000
 HDS  H11   C1   C2    110.72  3.000
 HDS  S1    C1   C2    113.45  3.000
 HDS  H22   C2   H21   106.75  3.000
 HDS  H22   C2   C3    109.41  3.000
 HDS  H21   C2   C3    109.66  3.000
 HDS  H22   C2   C1    109.50  3.000
 HDS  H21   C2   C1    109.64  3.000
 HDS  C3    C2   C1    111.76  3.000
 HDS  H32   C3   H31   106.08  3.000
 HDS  H32   C3   C4    109.41  3.000
 HDS  H31   C3   C4    109.23  3.000
 HDS  H32   C3   C2    109.54  3.000
 HDS  H31   C3   C2    109.29  3.000
 HDS  C4    C3   C2    113.05  3.000
 HDS  H42   C4   H41   106.08  3.000
 HDS  H42   C4   C5    109.35  3.000
 HDS  H41   C4   C5    109.53  3.000
 HDS  H42   C4   C3    109.32  3.000
 HDS  H41   C4   C3    109.42  3.000
 HDS  C5    C4   C3    112.90  3.000
 HDS  H52   C5   H51   105.99  3.000
 HDS  H52   C5   C6    109.32  3.000
 HDS  H51   C5   C6    109.22  3.000
 HDS  H52   C5   C4    109.39  3.000
 HDS  H51   C5   C4    109.21  3.000
 HDS  C6    C5   C4    113.46  3.000
 HDS  H62   C6   H61   106.02  3.000
 HDS  H62   C6   C7    109.32  3.000
 HDS  H61   C6   C7    109.45  3.000
 HDS  H62   C6   C5    109.32  3.000
 HDS  H61   C6   C5    109.41  3.000
 HDS  C7    C6   C5    113.07  3.000
 HDS  H72   C7   H71   105.99  3.000
 HDS  H72   C7   C8    109.31  3.000
 HDS  H71   C7   C8    109.27  3.000
 HDS  H72   C7   C6    109.35  3.000
 HDS  H71   C7   C6    109.25  3.000
 HDS  C8    C7   C6    113.40  3.000
 HDS  H82   C8   H81   106.01  3.000
 HDS  H82   C8   C9    109.34  3.000
 HDS  H81   C8   C9    109.38  3.000
 HDS  H82   C8   C7    109.32  3.000
 HDS  H81   C8   C7    109.33  3.000
 HDS  C9    C8   C7    113.21  3.000
 HDS  H92   C9   H91   105.99  3.000
 HDS  H92   C9   C10   109.31  3.000
 HDS  H91   C9   C10   109.29  3.000
 HDS  H92   C9   C8    109.36  3.000
 HDS  H91   C9   C8    109.30  3.000
 HDS  C10   C9   C8    113.34  3.000
 HDS  H102  C10  H101  105.97  3.000
 HDS  H102  C10  C11   109.32  3.000
 HDS  H101  C10  C11   109.37  3.000
 HDS  H102  C10  C9    109.30  3.000
 HDS  H101  C10  C9    109.36  3.000
 HDS  C11   C10  C9    113.26  3.000
 HDS  H112  C11  H111  105.99  3.000
 HDS  H112  C11  C12   109.33  3.000
 HDS  H111  C11  C12   109.33  3.000
 HDS  H112  C11  C10   109.35  3.000
 HDS  H111  C11  C10   109.34  3.000
 HDS  C12   C11  C10   113.25  3.000
 HDS  H122  C12  H121  105.98  3.000
 HDS  H122  C12  C13   109.33  3.000
 HDS  H121  C12  C13   109.33  3.000
 HDS  H122  C12  C11   109.31  3.000
 HDS  H121  C12  C11   109.31  3.000
 HDS  C13   C12  C11   113.33  3.000
 HDS  H132  C13  H131  106.00  3.000
 HDS  H132  C13  C14   109.32  3.000
 HDS  H131  C13  C14   109.35  3.000
 HDS  H132  C13  C12   109.37  3.000
 HDS  H131  C13  C12   109.33  3.000
 HDS  C14   C13  C12   113.21  3.000
 HDS  H142  C14  H141  105.96  3.000
 HDS  H142  C14  C15   109.27  3.000
 HDS  H141  C14  C15   109.26  3.000
 HDS  H142  C14  C13   109.31  3.000
 HDS  H141  C14  C13   109.34  3.000
 HDS  C15   C14  C13   113.43  3.000
 HDS  H152  C15  H151  106.03  3.000
 HDS  H152  C15  C16   109.62  3.000
 HDS  H151  C15  C16   109.64  3.000
 HDS  H152  C15  C14   109.30  3.000
 HDS  H151  C15  C14   109.31  3.000
 HDS  C16   C15  C14   112.71  3.000
 HDS  H163  C16  H162  107.52  3.000
 HDS  H163  C16  H161  107.61  3.000
 HDS  H162  C16  H161  107.63  3.000
 HDS  H163  C16  C15   111.04  3.000
 HDS  H162  C16  C15   111.06  3.000
 HDS  H161  C16  C15   111.78  3.000
 HDS  O3S   S1   O2S   112.99  3.000
 HDS  O3S   S1   O1S   112.96  3.000
 HDS  O2S   S1   O1S   112.81  3.000
 HDS  O3S   S1   C1    105.41  3.000
 HDS  O2S   S1   C1    105.82  3.000
 HDS  O1S   S1   C1    106.03  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
 HDS  Var_01  C4    C3   C2   C1    179.99  30.0  3
 HDS  Var_02  O1S   S1   C1   C2    -60.24  30.0  3
 HDS  Var_03  C5    C4   C3   C2   -178.54  30.0  3
 HDS  Var_04  S1    C1   C2   C3   -177.54  30.0  1
 HDS  Var_05  C6    C5   C4   C3    179.67  30.0  3
 HDS  Var_06  C7    C6   C5   C4   -178.71  30.0  3
 HDS  Var_07  C8    C7   C6   C5   -179.97  30.0  3
 HDS  Var_08  C9    C8   C7   C6   -179.25  30.0  3
 HDS  Var_09  C10   C9   C8   C7    179.95  30.0  3
 HDS  Var_10  C11   C10  C9   C8    179.81  30.0  3
 HDS  Var_11  C12   C11  C10  C9    179.94  30.0  3
 HDS  Var_12  C13   C12  C11  C10  -179.78  30.0  3
 HDS  Var_13  C14   C13  C12  C11  -180.00  30.0  3
 HDS  Var_14  C15   C14  C13  C12   179.96  30.0  3
 HDS  Var_15  C16   C15  C14  C13  -179.88  30.0  3
 HDS  Var_16  H161  C16  C15  C14   179.85  30.0  3

