# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:03:29 2022
#   Inital geometry file: a 83 line input string
#   Ligand name: decane-1-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCC[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
 1DB  1DB  'decane-1-sulfonic acid   '  ligand  35  14  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1DB
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
 1DB  O3    O  OS     0  -0.774  -4.5463   0.8918  -1.2848
 1DB  S     S  S      0   1.400  -4.5616   0.1155  -0.0272
 1DB  O1    O  OS    -1  -0.772  -5.6095  -0.9261  -0.0060
 1DB  O2    O  OS     0  -0.774  -4.5765   0.9731   1.1766
 1DB  C1    C  CH2    0  -0.631  -2.9987  -0.7761   0.0201
 1DB  C2    C  CH2    0  -0.424  -1.7830   0.1358   0.0127
 1DB  C3    C  CH2    0  -0.413  -0.4797  -0.6549   0.0283
 1DB  C4    C  CH2    0  -0.413   0.7559   0.2366   0.0261
 1DB  C5    C  CH2    0  -0.412   2.0594  -0.5522   0.0277
 1DB  C6    C  CH2    0  -0.412   3.2997   0.3330   0.0268
 1DB  C7    C  CH2    0  -0.412   4.6021  -0.4578   0.0191
 1DB  C8    C  CH2    0  -0.406   5.8432   0.4262   0.0220
 1DB  C9    C  CH2    0  -0.419   7.1474  -0.3620   0.0013
 1DB  C10   C  CH3    0  -0.662   8.3775   0.5354   0.0059
 1DB  H1C1  H  HCH2   0   0.255  -2.9877  -1.4456  -0.8436
 1DB  H1C2  H  HCH2   0   0.255  -3.0127  -1.3994   0.9179
 1DB  H2C1  H  HCH2   0   0.224  -1.8189   0.7992   0.8810
 1DB  H2C2  H  HCH2   0   0.224  -1.8108   0.7750  -0.8739
 1DB  H3C1  H  HCH2   0   0.212  -0.4477  -1.3212  -0.8408
 1DB  H3C2  H  HCH2   0   0.212  -0.4571  -1.3049   0.9101
 1DB  H4C1  H  HCH2   0   0.209   0.7282   0.8974   0.8997
 1DB  H4C2  H  HCH2   0   0.209   0.7286   0.8925  -0.8512
 1DB  H5C1  H  HCH2   0   0.207   2.0846  -1.2118  -0.8470
 1DB  H5C2  H  HCH2   0   0.207   2.0847  -1.2104   0.9034
 1DB  H6C1  H  HCH2   0   0.206   3.2777   0.9885   0.9050
 1DB  H6C2  H  HCH2   0   0.206   3.2718   0.9955  -0.8457
 1DB  H7C1  H  HCH2   0   0.206   4.6244  -1.1115  -0.8602
 1DB  H7C2  H  HCH2   0   0.206   4.6286  -1.1220   0.8904
 1DB  H8C1  H  HCH2   0   0.205   5.8257   1.0735   0.9067
 1DB  H8C2  H  HCH2   0   0.205   5.8127   1.0977  -0.8437
 1DB  H9C1  H  HCH2   0   0.210   7.1660  -1.0070  -0.8829
 1DB  H9C2  H  HCH2   0   0.210   7.1784  -1.0328   0.8658
 1DB  H101  H  HCH3   0   0.215   8.3977   1.1688   0.8949
 1DB  H102  H  HCH3   0   0.225   9.3011  -0.0445  -0.0068
 1DB  H103  H  HCH3   0   0.216   8.3874   1.1921  -0.8660

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
 1DB  O3   S     deloc   1.478  0.020  1.478
 1DB  S    O1    deloc   1.478  0.020  1.478
 1DB  S    O2    deloc   1.478  0.020  1.478
 1DB  S    C1    single  1.800  0.020  1.800
 1DB  C1   C2    single  1.520  0.020  1.520
 1DB  C1   H1C1  single  0.970  0.020  1.090
 1DB  C1   H1C2  single  0.970  0.020  1.090
 1DB  C2   C3    single  1.524  0.020  1.524
 1DB  C2   H2C1  single  0.970  0.020  1.090
 1DB  C2   H2C2  single  0.970  0.020  1.090
 1DB  C3   C4    single  1.524  0.020  1.524
 1DB  C3   H3C1  single  0.970  0.020  1.090
 1DB  C3   H3C2  single  0.970  0.020  1.090
 1DB  C4   C5    single  1.524  0.020  1.524
 1DB  C4   H4C1  single  0.970  0.020  1.090
 1DB  C4   H4C2  single  0.970  0.020  1.090
 1DB  C5   C6    single  1.524  0.020  1.524
 1DB  C5   H5C1  single  0.970  0.020  1.090
 1DB  C5   H5C2  single  0.970  0.020  1.090
 1DB  C6   C7    single  1.524  0.020  1.524
 1DB  C6   H6C1  single  0.970  0.020  1.090
 1DB  C6   H6C2  single  0.970  0.020  1.090
 1DB  C7   C8    single  1.524  0.020  1.524
 1DB  C7   H7C1  single  0.970  0.020  1.090
 1DB  C7   H7C2  single  0.970  0.020  1.090
 1DB  C8   C9    single  1.524  0.020  1.524
 1DB  C8   H8C1  single  0.970  0.020  1.090
 1DB  C8   H8C2  single  0.970  0.020  1.090
 1DB  C9   C10   single  1.523  0.020  1.523
 1DB  C9   H9C1  single  0.970  0.020  1.090
 1DB  C9   H9C2  single  0.970  0.020  1.090
 1DB  C10  H101  single  0.970  0.020  1.090
 1DB  C10  H102  single  0.970  0.020  1.090
 1DB  C10  H103  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
 1DB  C1    S    O2    105.95  3.000
 1DB  C1    S    O1    105.44  3.000
 1DB  O2    S    O1    112.97  3.000
 1DB  C1    S    O3    105.87  3.000
 1DB  O2    S    O3    112.85  3.000
 1DB  O1    S    O3    112.94  3.000
 1DB  H1C2  C1   H1C1  107.45  3.000
 1DB  H1C2  C1   C2    110.88  3.000
 1DB  H1C1  C1   C2    110.83  3.000
 1DB  H1C2  C1   S     107.03  3.000
 1DB  H1C1  C1   S     106.94  3.000
 1DB  C2    C1   S     113.41  3.000
 1DB  H2C2  C2   H2C1  106.76  3.000
 1DB  H2C2  C2   C3    109.46  3.000
 1DB  H2C1  C2   C3    109.55  3.000
 1DB  H2C2  C2   C1    109.54  3.000
 1DB  H2C1  C2   C1    109.51  3.000
 1DB  C3    C2   C1    111.88  3.000
 1DB  H3C2  C3   H3C1  106.08  3.000
 1DB  H3C2  C3   C4    109.36  3.000
 1DB  H3C1  C3   C4    109.33  3.000
 1DB  H3C2  C3   C2    109.48  3.000
 1DB  H3C1  C3   C2    109.41  3.000
 1DB  C4    C3   C2    112.94  3.000
 1DB  H4C2  C4   H4C1  106.06  3.000
 1DB  H4C2  C4   C5    109.39  3.000
 1DB  H4C1  C4   C5    109.45  3.000
 1DB  H4C2  C4   C3    109.34  3.000
 1DB  H4C1  C4   C3    109.34  3.000
 1DB  C5    C4   C3    113.01  3.000
 1DB  H5C2  C5   H5C1  106.01  3.000
 1DB  H5C2  C5   C6    109.31  3.000
 1DB  H5C1  C5   C6    109.30  3.000
 1DB  H5C2  C5   C4    109.36  3.000
 1DB  H5C1  C5   C4    109.29  3.000
 1DB  C6    C5   C4    113.31  3.000
 1DB  H6C2  C6   H6C1  106.01  3.000
 1DB  H6C2  C6   C7    109.36  3.000
 1DB  H6C1  C6   C7    109.37  3.000
 1DB  H6C2  C6   C5    109.33  3.000
 1DB  H6C1  C6   C5    109.31  3.000
 1DB  C7    C6   C5    113.22  3.000
 1DB  H7C2  C7   H7C1  106.01  3.000
 1DB  H7C2  C7   C8    109.30  3.000
 1DB  H7C1  C7   C8    109.33  3.000
 1DB  H7C2  C7   C6    109.34  3.000
 1DB  H7C1  C7   C6    109.33  3.000
 1DB  C8    C7   C6    113.27  3.000
 1DB  H8C2  C8   H8C1  105.97  3.000
 1DB  H8C2  C8   C9    109.27  3.000
 1DB  H8C1  C8   C9    109.27  3.000
 1DB  H8C2  C8   C7    109.34  3.000
 1DB  H8C1  C8   C7    109.33  3.000
 1DB  C9    C8   C7    113.39  3.000
 1DB  H9C2  C9   H9C1  106.05  3.000
 1DB  H9C2  C9   C10   109.63  3.000
 1DB  H9C1  C9   C10   109.64  3.000
 1DB  H9C2  C9   C8    109.29  3.000
 1DB  H9C1  C9   C8    109.28  3.000
 1DB  C10   C9   C8    112.73  3.000
 1DB  H103  C10  H102  107.63  3.000
 1DB  H103  C10  H101  107.54  3.000
 1DB  H102  C10  H101  107.59  3.000
 1DB  H103  C10  C9    111.07  3.000
 1DB  H102  C10  C9    111.76  3.000
 1DB  H101  C10  C9    111.07  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
 1DB  Var_01  C2    C1   S   O3    60.38  30.0  3
 1DB  Var_02  C3    C2   C1  S   -178.98  30.0  3
 1DB  Var_03  C4    C3   C2  C1  -179.80  30.0  3
 1DB  Var_04  C5    C4   C3  C2  -179.43  30.0  3
 1DB  Var_05  C6    C5   C4  C3  -179.95  30.0  3
 1DB  Var_06  C7    C6   C5  C4  -179.62  30.0  3
 1DB  Var_07  C8    C7   C6  C5  -179.85  30.0  3
 1DB  Var_08  C9    C8   C7  C6  -179.47  30.0  3
 1DB  Var_09  C10   C9   C8  C7  -179.94  30.0  3
 1DB  Var_10  H101  C10  C9  C8    59.71  30.0  3

