# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 02:16:43 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: (2R)-2-ethylhexyl hydrogen sulfate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[C@@H](CC)CO[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
 C26  C26  '(2R)-2-ethylhexyl hydrogen sulfate'  ligand  30  13  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C26
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
 C26  O4    O  OS     0  -0.749  -0.3174   1.5383  -2.9533
 C26  S1    S  S      0   1.576   0.1891   0.1634  -2.9902
 C26  O2    O  OS     0  -0.741  -0.5758  -0.7401  -3.8479
 C26  O3    O  OS    -1  -0.751   1.6426   0.0777  -3.1588
 C26  O1    O  OC2    0  -0.615  -0.1252  -0.4744  -1.5156
 C26  C1    C  CH2    0  -0.140   0.4077   0.1967  -0.3792
 C26  C2    C  CH1    0  -0.272  -0.0465  -0.5166   0.8866
 C26  C7    C  CH2    0  -0.437  -1.5693  -0.6628   0.9750
 C26  C8    C  CH3    0  -0.677  -2.3418   0.6414   1.1268
 C26  C3    C  CH2    0  -0.425   0.5712   0.2193   2.0806
 C26  C4    C  CH2    0  -0.413   0.1834  -0.3262   3.4486
 C26  C5    C  CH2    0  -0.418   0.9143   0.3776   4.5860
 C26  C6    C  CH3    0  -0.662   0.4973  -0.1288   5.9597
 C26  H1C1  H  HCH2   0   0.210   0.0763   1.2400  -0.3624
 C26  H1C2  H  HCH2   0   0.221   1.5027   0.2012  -0.4197
 C26  H2    H  HCH1   0   0.226   0.3730  -1.5296   0.8670
 C26  H7C1  H  HCH2   0   0.231  -1.9272  -1.1934   0.0902
 C26  H7C2  H  HCH2   0   0.225  -1.8052  -1.3181   1.8173
 C26  H8C1  H  HCH3   0   0.230  -3.4130   0.4447   1.1864
 C26  H8C2  H  HCH3   0   0.220  -2.0600   1.1770   2.0348
 C26  H8C3  H  HCH3   0   0.221  -2.1852   1.3151   0.2826
 C26  H3C1  H  HCH2   0   0.212   0.3062   1.2817   2.0325
 C26  H3C2  H  HCH2   0   0.224   1.6616   0.1850   1.9819
 C26  H4C1  H  HCH2   0   0.210   0.3890  -1.4015   3.4924
 C26  H4C2  H  HCH2   0   0.214  -0.8949  -0.2164   3.6015
 C26  H5C1  H  HCH2   0   0.211   0.7265   1.4539   4.5202
 C26  H5C2  H  HCH2   0   0.212   1.9939   0.2514   4.4587
 C26  H6C1  H  HCH3   0   0.226   1.0246   0.3945   6.7581
 C26  H6C2  H  HCH3   0   0.216  -0.5730   0.0123   6.1215
 C26  H6C3  H  HCH3   0   0.216   0.7074  -1.1945   6.0683

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
 C26  O4  S1    deloc   1.466  0.020  1.466
 C26  S1  O2    deloc   1.462  0.020  1.462
 C26  S1  O3    deloc   1.466  0.020  1.466
 C26  S1  O1    single  1.637  0.020  1.637
 C26  O1  C1    single  1.423  0.020  1.423
 C26  C1  C2    single  1.522  0.020  1.522
 C26  C1  H1C1  single  0.970  0.020  1.090
 C26  C1  H1C2  single  0.970  0.020  1.090
 C26  C2  C7    single  1.532  0.020  1.532
 C26  C2  C3    single  1.533  0.020  1.533
 C26  C2  H2    single  0.970  0.020  1.090
 C26  C7  C8    single  1.523  0.020  1.523
 C26  C7  H7C1  single  0.970  0.020  1.090
 C26  C7  H7C2  single  0.970  0.020  1.090
 C26  C8  H8C1  single  0.970  0.020  1.090
 C26  C8  H8C2  single  0.970  0.020  1.090
 C26  C8  H8C3  single  0.970  0.020  1.090
 C26  C3  C4    single  1.523  0.020  1.523
 C26  C3  H3C1  single  0.970  0.020  1.090
 C26  C3  H3C2  single  0.970  0.020  1.090
 C26  C4  C5    single  1.524  0.020  1.524
 C26  C4  H4C1  single  0.970  0.020  1.090
 C26  C4  H4C2  single  0.970  0.020  1.090
 C26  C5  C6    single  1.522  0.020  1.522
 C26  C5  H5C1  single  0.970  0.020  1.090
 C26  C5  H5C2  single  0.970  0.020  1.090
 C26  C6  H6C1  single  0.970  0.020  1.090
 C26  C6  H6C2  single  0.970  0.020  1.090
 C26  C6  H6C3  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
 C26  O1    S1  O3    105.74  3.000
 C26  O1    S1  O2    100.80  3.000
 C26  O3    S1  O2    114.53  3.000
 C26  O1    S1  O4    106.04  3.000
 C26  O3    S1  O4    113.60  3.000
 C26  O2    S1  O4    114.44  3.000
 C26  C1    O1  S1    117.62  3.000
 C26  H1C2  C1  H1C1  107.41  3.000
 C26  H1C2  C1  C2    109.32  3.000
 C26  H1C1  C1  C2    110.08  3.000
 C26  H1C2  C1  O1    110.28  3.000
 C26  H1C1  C1  O1    110.38  3.000
 C26  C2    C1  O1    109.34  3.000
 C26  H2    C2  C3    107.66  3.000
 C26  H2    C2  C7    107.04  3.000
 C26  C3    C2  C7    113.67  3.000
 C26  H2    C2  C1    107.69  3.000
 C26  C3    C2  C1    107.61  3.000
 C26  C7    C2  C1    112.90  3.000
 C26  H7C2  C7  H7C1  105.21  3.000
 C26  H7C2  C7  C8    109.09  3.000
 C26  H7C1  C7  C8    109.30  3.000
 C26  H7C2  C7  C2    108.43  3.000
 C26  H7C1  C7  C2    108.98  3.000
 C26  C8    C7  C2    115.34  3.000
 C26  H8C3  C8  H8C2  107.68  3.000
 C26  H8C3  C8  H8C1  107.13  3.000
 C26  H8C2  C8  H8C1  107.26  3.000
 C26  H8C3  C8  C7    112.25  3.000
 C26  H8C2  C8  C7    111.85  3.000
 C26  H8C1  C8  C7    110.43  3.000
 C26  H3C2  C3  H3C1  105.49  3.000
 C26  H3C2  C3  C4    108.85  3.000
 C26  H3C1  C3  C4    108.97  3.000
 C26  H3C2  C3  C2    108.42  3.000
 C26  H3C1  C3  C2    109.50  3.000
 C26  C4    C3  C2    115.16  3.000
 C26  H4C2  C4  H4C1  106.12  3.000
 C26  H4C2  C4  C5    108.78  3.000
 C26  H4C1  C4  C5    109.48  3.000
 C26  H4C2  C4  C3    109.90  3.000
 C26  H4C1  C4  C3    109.85  3.000
 C26  C5    C4  C3    112.51  3.000
 C26  H5C2  C5  H5C1  106.00  3.000
 C26  H5C2  C5  C6    109.68  3.000
 C26  H5C1  C5  C6    109.54  3.000
 C26  H5C2  C5  C4    109.45  3.000
 C26  H5C1  C5  C4    109.08  3.000
 C26  C6    C5  C4    112.85  3.000
 C26  H6C3  C6  H6C2  107.47  3.000
 C26  H6C3  C6  H6C1  107.61  3.000
 C26  H6C2  C6  H6C1  107.66  3.000
 C26  H6C3  C6  C5    111.22  3.000
 C26  H6C2  C6  C5    111.06  3.000
 C26  H6C1  C6  C5    111.63  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
 C26  Var_01  C2    C1  O1  S1   177.55  30.0  3
 C26  Var_02  C5    C4  C3  C2   175.52  30.0  3
 C26  Var_03  C6    C5  C4  C3   178.04  30.0  3
 C26  Var_04  H8C1  C8  C7  C2  -179.74  30.0  3
 C26  Var_05  H6C1  C6  C5  C4  -179.44  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 C26  chir_01  C2  C1  C7  C3  positiv

