# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 12:13:35 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: dodecane-1-sulfonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCC[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
 DSC  DSC  'dodecane-1-sulfonate     '  ligand  41  16  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DSC
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
 DSC  S     S  S      0   1.400  -5.7605  -0.0579  -0.1027
 DSC  O1S   O  OS     0  -0.772  -6.8096   0.9808  -0.0423
 DSC  O2S   O  OS     0  -0.774  -5.7986  -0.9858   1.0468
 DSC  O3S   O  OS    -1  -0.775  -5.7188  -0.7581  -1.4038
 DSC  C1    C  CH2    0  -0.631  -4.1996   0.8288   0.0275
 DSC  C2    C  CH2    0  -0.424  -2.9835  -0.0825  -0.0006
 DSC  C3    C  CH2    0  -0.413  -1.6808   0.7073   0.0534
 DSC  C4    C  CH2    0  -0.413  -0.4449  -0.1837   0.0366
 DSC  C5    C  CH2    0  -0.412   0.8585   0.6055   0.0451
 DSC  C6    C  CH2    0  -0.412   2.0995  -0.2786   0.0452
 DSC  C7    C  CH2    0  -0.412   3.4006   0.5141   0.0246
 DSC  C8    C  CH2    0  -0.412   4.6436  -0.3674   0.0237
 DSC  C9    C  CH2    0  -0.412   5.9442   0.4259  -0.0083
 DSC  C10   C  CH2    0  -0.406   7.1865  -0.4563  -0.0130
 DSC  C11   C  CH2    0  -0.419   8.4894   0.3334  -0.0468
 DSC  C12   C  CH3    0  -0.662   9.7206  -0.5623  -0.0471
 DSC  H11   H  HCH2   0   0.255  -4.2327   1.4051   0.9555
 DSC  H12   H  HCH2   0   0.255  -4.1691   1.5413  -0.8005
 DSC  H21   H  HCH2   0   0.223  -3.0026  -0.6894  -0.9100
 DSC  H22   H  HCH2   0   0.224  -3.0272  -0.7769   0.8426
 DSC  H31   H  HCH2   0   0.212  -1.6671   1.3314   0.9538
 DSC  H32   H  HCH2   0   0.212  -1.6400   1.3981  -0.7957
 DSC  H41   H  HCH2   0   0.208  -0.4734  -0.8266  -0.8503
 DSC  H42   H  HCH2   0   0.209  -0.4709  -0.8574   0.9003
 DSC  H51   H  HCH2   0   0.207   0.8812   1.2627   0.9218
 DSC  H52   H  HCH2   0   0.207   0.8856   1.2664  -0.8288
 DSC  H61   H  HCH2   0   0.206   2.0683  -0.9468  -0.8231
 DSC  H62   H  HCH2   0   0.207   2.0826  -0.9285   0.9275
 DSC  H71   H  HCH2   0   0.206   3.4318   1.1839   0.8914
 DSC  H72   H  HCH2   0   0.206   3.4158   1.1627  -0.8588
 DSC  H81   H  HCH2   0   0.206   4.6084  -1.0420  -0.8394
 DSC  H82   H  HCH2   0   0.206   4.6325  -1.0109   0.9108
 DSC  H91   H  HCH2   0   0.206   5.9805   1.0987   0.8559
 DSC  H92   H  HCH2   0   0.206   5.9541   1.0710  -0.8940
 DSC  H101  H  HCH2   0   0.206   7.1496  -1.1307  -0.8761
 DSC  H102  H  HCH2   0   0.205   7.1772  -1.1008   0.8738
 DSC  H111  H  HCH2   0   0.210   8.5260   1.0082   0.8143
 DSC  H112  H  HCH2   0   0.210   8.5008   0.9748  -0.9341
 DSC  H121  H  HCH3   0   0.225  10.6434   0.0187  -0.0707
 DSC  H122  H  HCH3   0   0.215   9.7490  -1.1903   0.8457
 DSC  H123  H  HCH3   0   0.216   9.7245  -1.2242  -0.9152

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
 DSC  S    O1S   deloc   1.478  0.020  1.478
 DSC  S    O2S   deloc   1.478  0.020  1.478
 DSC  S    O3S   deloc   1.478  0.020  1.478
 DSC  S    C1    single  1.800  0.020  1.800
 DSC  C1   C2    single  1.520  0.020  1.520
 DSC  C1   H11   single  0.970  0.020  1.090
 DSC  C1   H12   single  0.970  0.020  1.090
 DSC  C2   C3    single  1.524  0.020  1.524
 DSC  C2   H21   single  0.970  0.020  1.090
 DSC  C2   H22   single  0.970  0.020  1.090
 DSC  C3   C4    single  1.524  0.020  1.524
 DSC  C3   H31   single  0.970  0.020  1.090
 DSC  C3   H32   single  0.970  0.020  1.090
 DSC  C4   C5    single  1.524  0.020  1.524
 DSC  C4   H41   single  0.970  0.020  1.090
 DSC  C4   H42   single  0.970  0.020  1.090
 DSC  C5   C6    single  1.524  0.020  1.524
 DSC  C5   H51   single  0.970  0.020  1.090
 DSC  C5   H52   single  0.970  0.020  1.090
 DSC  C6   C7    single  1.524  0.020  1.524
 DSC  C6   H61   single  0.970  0.020  1.090
 DSC  C6   H62   single  0.970  0.020  1.090
 DSC  C7   C8    single  1.524  0.020  1.524
 DSC  C7   H71   single  0.970  0.020  1.090
 DSC  C7   H72   single  0.970  0.020  1.090
 DSC  C8   C9    single  1.524  0.020  1.524
 DSC  C8   H81   single  0.970  0.020  1.090
 DSC  C8   H82   single  0.970  0.020  1.090
 DSC  C9   C10   single  1.524  0.020  1.524
 DSC  C9   H91   single  0.970  0.020  1.090
 DSC  C9   H92   single  0.970  0.020  1.090
 DSC  C10  C11   single  1.524  0.020  1.524
 DSC  C10  H101  single  0.970  0.020  1.090
 DSC  C10  H102  single  0.970  0.020  1.090
 DSC  C11  C12   single  1.523  0.020  1.523
 DSC  C11  H111  single  0.970  0.020  1.090
 DSC  C11  H112  single  0.970  0.020  1.090
 DSC  C12  H121  single  0.970  0.020  1.090
 DSC  C12  H122  single  0.970  0.020  1.090
 DSC  C12  H123  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
 DSC  C1    S    O3S   105.82  3.000
 DSC  C1    S    O2S   105.99  3.000
 DSC  O3S   S    O2S   112.83  3.000
 DSC  C1    S    O1S   105.45  3.000
 DSC  O3S   S    O1S   112.89  3.000
 DSC  O2S   S    O1S   113.03  3.000
 DSC  H12   C1   H11   107.48  3.000
 DSC  H12   C1   C2    110.77  3.000
 DSC  H11   C1   C2    110.86  3.000
 DSC  H12   C1   S     106.89  3.000
 DSC  H11   C1   S     107.16  3.000
 DSC  C2    C1   S     113.40  3.000
 DSC  H22   C2   H21   106.75  3.000
 DSC  H22   C2   C3    109.64  3.000
 DSC  H21   C2   C3    109.38  3.000
 DSC  H22   C2   C1    109.55  3.000
 DSC  H21   C2   C1    109.52  3.000
 DSC  C3    C2   C1    111.87  3.000
 DSC  H32   C3   H31   106.10  3.000
 DSC  H32   C3   C4    109.28  3.000
 DSC  H31   C3   C4    109.39  3.000
 DSC  H32   C3   C2    109.34  3.000
 DSC  H31   C3   C2    109.56  3.000
 DSC  C4    C3   C2    112.94  3.000
 DSC  H42   C4   H41   106.06  3.000
 DSC  H42   C4   C5    109.54  3.000
 DSC  H41   C4   C5    109.31  3.000
 DSC  H42   C4   C3    109.37  3.000
 DSC  H41   C4   C3    109.32  3.000
 DSC  C5    C4   C3    113.01  3.000
 DSC  H52   C5   H51   106.00  3.000
 DSC  H52   C5   C6    109.25  3.000
 DSC  H51   C5   C6    109.33  3.000
 DSC  H52   C5   C4    109.22  3.000
 DSC  H51   C5   C4    109.44  3.000
 DSC  C6    C5   C4    113.34  3.000
 DSC  H62   C6   H61   106.01  3.000
 DSC  H62   C6   C7    109.42  3.000
 DSC  H61   C6   C7    109.32  3.000
 DSC  H62   C6   C5    109.36  3.000
 DSC  H61   C6   C5    109.30  3.000
 DSC  C7    C6   C5    113.18  3.000
 DSC  H72   C7   H71   105.98  3.000
 DSC  H72   C7   C8    109.30  3.000
 DSC  H71   C7   C8    109.32  3.000
 DSC  H72   C7   C6    109.31  3.000
 DSC  H71   C7   C6    109.37  3.000
 DSC  C8    C7   C6    113.30  3.000
 DSC  H82   C8   H81   106.00  3.000
 DSC  H82   C8   C9    109.35  3.000
 DSC  H81   C8   C9    109.35  3.000
 DSC  H82   C8   C7    109.32  3.000
 DSC  H81   C8   C7    109.29  3.000
 DSC  C9    C8   C7    113.27  3.000
 DSC  H92   C9   H91   106.00  3.000
 DSC  H92   C9   C10   109.33  3.000
 DSC  H91   C9   C10   109.32  3.000
 DSC  H92   C9   C8    109.34  3.000
 DSC  H91   C9   C8    109.35  3.000
 DSC  C10   C9   C8    113.24  3.000
 DSC  H102  C10  H101  105.96  3.000
 DSC  H102  C10  C11   109.26  3.000
 DSC  H101  C10  C11   109.28  3.000
 DSC  H102  C10  C9    109.33  3.000
 DSC  H101  C10  C9    109.34  3.000
 DSC  C11   C10  C9    113.40  3.000
 DSC  H112  C11  H111  106.03  3.000
 DSC  H112  C11  C12   109.64  3.000
 DSC  H111  C11  C12   109.62  3.000
 DSC  H112  C11  C10   109.30  3.000
 DSC  H111  C11  C10   109.30  3.000
 DSC  C12   C11  C10   112.73  3.000
 DSC  H123  C12  H122  107.54  3.000
 DSC  H123  C12  H121  107.63  3.000
 DSC  H122  C12  H121  107.59  3.000
 DSC  H123  C12  C11   111.08  3.000
 DSC  H122  C12  C11   111.05  3.000
 DSC  H121  C12  C11   111.76  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
 DSC  Var_01  C3    C2   C1   S     177.63  30.0  3
 DSC  Var_02  C2    C1   S    O1S   179.37  30.0  3
 DSC  Var_03  C4    C3   C2   C1    179.59  30.0  3
 DSC  Var_04  C5    C4   C3   C2    178.14  30.0  3
 DSC  Var_05  C6    C5   C4   C3    179.32  30.0  3
 DSC  Var_06  C7    C6   C5   C4    178.81  30.0  3
 DSC  Var_07  C8    C7   C6   C5   -179.96  30.0  3
 DSC  Var_08  C9    C8   C7   C6    179.53  30.0  3
 DSC  Var_09  C10   C9   C8   C7   -179.85  30.0  3
 DSC  Var_10  C11   C10  C9   C8    179.92  30.0  3
 DSC  Var_11  C12   C11  C10  C9    179.84  30.0  3
 DSC  Var_12  H121  C12  C11  C10  -179.96  30.0  3

