# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 10:27:31 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: octyl sulfate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCO[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
 OSF  OSF  'octyl sulfate            '  ligand  30  13  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OSF
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
 OSF  S    S  S      0   1.574   3.9199  -0.0513   0.0967
 OSF  O1   O  OC2    0  -0.617   2.4178  -0.6692  -0.1243
 OSF  O2   O  OS     0  -0.749   4.0735   0.9962  -0.9170
 OSF  O3   O  OS    -1  -0.749   3.9415   0.4558   1.4718
 OSF  O4   O  OS     0  -0.739   4.7409  -1.2401  -0.1237
 OSF  C1   C  CH2    0  -0.149   1.3207   0.2416  -0.0854
 OSF  C2   C  CH2    0  -0.460   0.0357  -0.5609  -0.0671
 OSF  C3   C  CH2    0  -0.426  -1.1910   0.3442  -0.0550
 OSF  C4   C  CH2    0  -0.411  -2.4981  -0.4382  -0.0354
 OSF  C5   C  CH2    0  -0.412  -3.7326   0.4549  -0.0271
 OSF  C6   C  CH2    0  -0.407  -5.0376  -0.3307  -0.0077
 OSF  C7   C  CH2    0  -0.419  -6.2781   0.5549  -0.0015
 OSF  C8   C  CH3    0  -0.662  -7.5722  -0.2472   0.0177
 OSF  H1   H  HCH2   0   0.211   1.3751   0.8750   0.8069
 OSF  H1A  H  HCH2   0   0.213   1.3424   0.8982  -0.9612
 OSF  H2   H  HCH2   0   0.225  -0.0014  -1.2135  -0.9446
 OSF  H2A  H  HCH2   0   0.224   0.0216  -1.2097   0.8137
 OSF  H3   H  HCH2   0   0.215  -1.1501   1.0058   0.8171
 OSF  H3A  H  HCH2   0   0.215  -1.1724   0.9973  -0.9343
 OSF  H4   H  HCH2   0   0.210  -2.5364  -1.1017  -0.9065
 OSF  H4A  H  HCH2   0   0.210  -2.5168  -1.0914   0.8441
 OSF  H5   H  HCH2   0   0.207  -3.6943   1.1189   0.8439
 OSF  H5A  H  HCH2   0   0.207  -3.7139   1.1082  -0.9067
 OSF  H6   H  HCH2   0   0.206  -5.0740  -0.9967  -0.8774
 OSF  H6A  H  HCH2   0   0.206  -5.0557  -0.9834   0.8726
 OSF  H7   H  HCH2   0   0.210  -6.2437   1.2189   0.8678
 OSF  H7A  H  HCH2   0   0.210  -6.2616   1.2061  -0.8811
 OSF  H8   H  HCH3   0   0.215  -7.6273  -0.8825   0.9039
 OSF  H8A  H  HCH3   0   0.225  -8.4498   0.4004   0.0209
 OSF  H8B  H  HCH3   0   0.215  -7.6445  -0.8969  -0.8569

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
 OSF  S   O1   single  1.639  0.020  1.639
 OSF  S   O2   deloc   1.466  0.020  1.466
 OSF  S   O3   deloc   1.466  0.020  1.466
 OSF  S   O4   deloc   1.461  0.020  1.461
 OSF  O1  C1   single  1.426  0.020  1.426
 OSF  C1  C2   single  1.515  0.020  1.515
 OSF  C2  C3   single  1.525  0.020  1.525
 OSF  C3  C4   single  1.523  0.020  1.523
 OSF  C4  C5   single  1.524  0.020  1.524
 OSF  C5  C6   single  1.523  0.020  1.523
 OSF  C6  C7   single  1.524  0.020  1.524
 OSF  C7  C8   single  1.523  0.020  1.523
 OSF  C1  H1   single  0.970  0.020  1.090
 OSF  C1  H1A  single  0.970  0.020  1.090
 OSF  C2  H2   single  0.970  0.020  1.090
 OSF  C2  H2A  single  0.970  0.020  1.090
 OSF  C3  H3   single  0.970  0.020  1.090
 OSF  C3  H3A  single  0.970  0.020  1.090
 OSF  C4  H4   single  0.970  0.020  1.090
 OSF  C4  H4A  single  0.970  0.020  1.090
 OSF  C5  H5   single  0.970  0.020  1.090
 OSF  C5  H5A  single  0.970  0.020  1.090
 OSF  C6  H6   single  0.970  0.020  1.090
 OSF  C6  H6A  single  0.970  0.020  1.090
 OSF  C7  H7   single  0.970  0.020  1.090
 OSF  C7  H7A  single  0.970  0.020  1.090
 OSF  C8  H8   single  0.970  0.020  1.090
 OSF  C8  H8A  single  0.970  0.020  1.090
 OSF  C8  H8B  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
 OSF  O4   S   O3   114.50  3.000
 OSF  O4   S   O2   114.72  3.000
 OSF  O3   S   O2   113.58  3.000
 OSF  O4   S   O1   100.83  3.000
 OSF  O3   S   O1   105.69  3.000
 OSF  O2   S   O1   105.79  3.000
 OSF  C1   O1  S    117.42  3.000
 OSF  H1A  C1  H1   107.69  3.000
 OSF  H1A  C1  C2   110.13  3.000
 OSF  H1   C1  C2   109.78  3.000
 OSF  H1A  C1  O1   110.23  3.000
 OSF  H1   C1  O1   110.68  3.000
 OSF  C2   C1  O1   108.33  3.000
 OSF  H2A  C2  H2   106.94  3.000
 OSF  H2A  C2  C3   109.59  3.000
 OSF  H2   C2  C3   109.46  3.000
 OSF  H2A  C2  C1   109.56  3.000
 OSF  H2   C2  C1   109.57  3.000
 OSF  C3   C2  C1   111.60  3.000
 OSF  H3A  C3  H3   106.16  3.000
 OSF  H3A  C3  C4   109.34  3.000
 OSF  H3   C3  C4   109.39  3.000
 OSF  H3A  C3  C2   109.51  3.000
 OSF  H3   C3  C2   109.56  3.000
 OSF  C4   C3  C2   112.68  3.000
 OSF  H4A  C4  H4   106.05  3.000
 OSF  H4A  C4  C5   109.34  3.000
 OSF  H4   C4  C5   109.32  3.000
 OSF  H4A  C4  C3   109.34  3.000
 OSF  H4   C4  C3   109.32  3.000
 OSF  C5   C4  C3   113.21  3.000
 OSF  H5A  C5  H5   106.03  3.000
 OSF  H5A  C5  C6   109.40  3.000
 OSF  H5   C5  C6   109.41  3.000
 OSF  H5A  C5  C4   109.34  3.000
 OSF  H5   C5  C4   109.34  3.000
 OSF  C6   C5  C4   113.07  3.000
 OSF  H6A  C6  H6   105.96  3.000
 OSF  H6A  C6  C7   109.23  3.000
 OSF  H6   C6  C7   109.23  3.000
 OSF  H6A  C6  C5   109.36  3.000
 OSF  H6   C6  C5   109.37  3.000
 OSF  C7   C6  C5   113.43  3.000
 OSF  H7A  C7  H7   106.07  3.000
 OSF  H7A  C7  C8   109.66  3.000
 OSF  H7   C7  C8   109.66  3.000
 OSF  H7A  C7  C6   109.27  3.000
 OSF  H7   C7  C6   109.28  3.000
 OSF  C8   C7  C6   112.69  3.000
 OSF  H8B  C8  H8A  107.60  3.000
 OSF  H8B  C8  H8   107.49  3.000
 OSF  H8A  C8  H8   107.61  3.000
 OSF  H8B  C8  C7   111.08  3.000
 OSF  H8A  C8  C7   111.79  3.000
 OSF  H8   C8  C7   111.08  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
 OSF  Var_01  C2  C1  O1  S   -170.22  30.0  3
 OSF  Var_02  C3  C2  C1  O1  -178.80  30.0  3
 OSF  Var_03  C4  C3  C2  C1  -179.96  30.0  3
 OSF  Var_04  C5  C4  C3  C2  -179.84  30.0  3
 OSF  Var_05  C6  C5  C4  C3   179.99  30.0  3
 OSF  Var_06  C7  C6  C5  C4  -179.91  30.0  3
 OSF  Var_07  C8  C7  C6  C5   179.99  30.0  3
 OSF  Var_08  H8  C8  C7  C6    59.85  30.0  3

