# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 12:30:00 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  31  13  .  2021-08-08  2021-08-08  
;
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  -0.639  -0.0778   1.4296  -3.1089
 C26  S1    S  S     0   1.665   0.0614  -0.0030  -3.0227
 C26  O2    O  OS    0  -0.623  -0.6990  -0.8789  -3.8677
 C26  O3    O  OS    0  -0.712   1.5904  -0.3913  -3.2147
 C26  O1    O  OC2   0  -0.574  -0.2281  -0.5080  -1.5581
 C26  C1    C  CH2   0  -0.174   0.3165   0.2153  -0.4238
 C26  C2    C  CH1   0  -0.280  -0.0937  -0.5106   0.8450
 C26  C7    C  CH2   0  -0.443  -1.6120  -0.6722   0.9787
 C26  C8    C  CH3   0  -0.678  -2.3932   0.6228   1.1630
 C26  C3    C  CH2   0  -0.430   0.5538   0.2367   2.0172
 C26  C4    C  CH2   0  -0.415   0.2058  -0.3133   3.3943
 C26  C5    C  CH2   0  -0.419   0.9651   0.3928   4.5115
 C26  C6    C  CH3   0  -0.662   0.5773  -0.1085   5.8954
 C26  H3    H  H     0   0.512   2.1745   0.3846  -3.2334
 C26  H1C1  H  HCH2  0   0.252  -0.0618   1.2389  -0.4356
 C26  H1C2  H  HCH2  0   0.260   1.4059   0.2449  -0.5055
 C26  H2    H  HCH1  0   0.245   0.3411  -1.5157   0.8072
 C26  H7C1  H  HCH2  0   0.237  -1.9964  -1.2074   0.1074
 C26  H7C2  H  HCH2  0   0.235  -1.8087  -1.3334   1.8257
 C26  H8C1  H  HCH3  0   0.235  -3.4598   0.4120   1.2454
 C26  H8C2  H  HCH3  0   0.224  -2.0964   1.1511   2.0702
 C26  H8C3  H  HCH3  0   0.222  -2.2664   1.3088   0.3240
 C26  H3C1  H  HCH2  0   0.219   0.2787   1.2965   1.9761
 C26  H3C2  H  HCH2  0   0.231   1.6410   0.2090   1.8896
 C26  H4C1  H  HCH2  0   0.214   0.4173  -1.3876   3.4305
 C26  H4C2  H  HCH2  0   0.216  -0.8681  -0.2078   3.5772
 C26  H5C1  H  HCH2  0   0.212   0.7783   1.4693   4.4467
 C26  H5C2  H  HCH2  0   0.213   2.0412   0.2630   4.3606
 C26  H6C1  H  HCH3  0   0.226   1.1248   0.4147   6.6801
 C26  H6C2  H  HCH3  0   0.216  -0.4883   0.0377   6.0812
 C26  H6C3  H  HCH3  0   0.216   0.7856  -1.1746   6.0028

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    double  1.442  0.020  1.442
 C26  S1  O2    double  1.435  0.020  1.435
 C26  S1  O3    single  1.589  0.020  1.589
 C26  S1  O1    single  1.576  0.020  1.576
 C26  O3  H3    single  0.850  0.020  0.980
 C26  O1  C1    single  1.451  0.020  1.451
 C26  C1  C2    single  1.518  0.020  1.518
 C26  C1  H1C1  single  0.970  0.020  1.090
 C26  C1  H1C2  single  0.970  0.020  1.090
 C26  C2  C7    single  1.533  0.020  1.533
 C26  C2  C3    single  1.534  0.020  1.534
 C26  C2  H2    single  0.970  0.020  1.090
 C26  C7  C8    single  1.524  0.020  1.524
 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    102.17  3.000
 C26  O1    S1  O2    104.73  3.000
 C26  O3    S1  O2    106.83  3.000
 C26  O1    S1  O4    110.87  3.000
 C26  O3    S1  O4    109.18  3.000
 C26  O2    S1  O4    121.33  3.000
 C26  H3    O3  S1    112.68  3.000
 C26  C1    O1  S1    119.84  3.000
 C26  H1C2  C1  H1C1  108.62  3.000
 C26  H1C2  C1  C2    110.17  3.000
 C26  H1C1  C1  C2    111.33  3.000
 C26  H1C2  C1  O1    109.22  3.000
 C26  H1C1  C1  O1    109.20  3.000
 C26  C2    C1  O1    108.26  3.000
 C26  H2    C2  C3    107.80  3.000
 C26  H2    C2  C7    107.42  3.000
 C26  C3    C2  C7    113.76  3.000
 C26  H2    C2  C1    107.61  3.000
 C26  C3    C2  C1    106.96  3.000
 C26  C7    C2  C1    113.02  3.000
 C26  H7C2  C7  H7C1  104.99  3.000
 C26  H7C2  C7  C8    109.17  3.000
 C26  H7C1  C7  C8    109.42  3.000
 C26  H7C2  C7  C2    108.04  3.000
 C26  H7C1  C7  C2    109.30  3.000
 C26  C8    C7  C2    115.39  3.000
 C26  H8C3  C8  H8C2  107.66  3.000
 C26  H8C3  C8  H8C1  107.06  3.000
 C26  H8C2  C8  H8C1  107.27  3.000
 C26  H8C3  C8  C7    112.44  3.000
 C26  H8C2  C8  C7    111.88  3.000
 C26  H8C1  C8  C7    110.26  3.000
 C26  H3C2  C3  H3C1  105.63  3.000
 C26  H3C2  C3  C4    108.85  3.000
 C26  H3C1  C3  C4    109.02  3.000
 C26  H3C2  C3  C2    108.53  3.000
 C26  H3C1  C3  C2    109.67  3.000
 C26  C4    C3  C2    114.75  3.000
 C26  H4C2  C4  H4C1  106.17  3.000
 C26  H4C2  C4  C5    108.76  3.000
 C26  H4C1  C4  C5    109.50  3.000
 C26  H4C2  C4  C3    109.90  3.000
 C26  H4C1  C4  C3    109.87  3.000
 C26  C5    C4  C3    112.43  3.000
 C26  H5C2  C5  H5C1  106.04  3.000
 C26  H5C2  C5  C6    109.68  3.000
 C26  H5C1  C5  C6    109.53  3.000
 C26  H5C2  C5  C4    109.50  3.000
 C26  H5C1  C5  C4    109.10  3.000
 C26  C6    C5  C4    112.76  3.000
 C26  H6C3  C6  H6C2  107.48  3.000
 C26  H6C3  C6  H6C1  107.58  3.000
 C26  H6C2  C6  H6C1  107.66  3.000
 C26  H6C3  C6  C5    111.25  3.000
 C26  H6C2  C6  C5    111.06  3.000
 C26  H6C1  C6  C5    111.61  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  -178.71  30.0  3
 C26  Var_02  C5    C4  C3  C2   175.28  30.0  3
 C26  Var_03  C6    C5  C4  C3   177.45  30.0  3
 C26  Var_04  H8C1  C8  C7  C2   179.81  30.0  3
 C26  Var_05  H6C1  C6  C5  C4  -179.51  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

