# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 26 21:08:09 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: dodecyl hydrogen sulfate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCO[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
 SDS  SDS  'dodecyl hydrogen sulfate '  ligand  43  17  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_SDS
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
 SDS  S     S  S     0   1.662  -0.1750  -0.0207  -6.2145
 SDS  O1S   O  OS    0  -0.624  -1.3226   0.1894  -7.0517
 SDS  O2S   O  OC2   0  -0.576  -0.7038   0.1999  -4.7475
 SDS  O3S   O  OS    0  -0.714   0.1326  -1.5804  -6.1777
 SDS  O4    O  OS    0  -0.638   1.0520   0.7017  -6.4434
 SDS  C1    C  CH2   0  -0.176   0.2334   0.1981  -3.6360
 SDS  C2    C  CH3   0  -0.662  -0.2888  -0.1568  10.3192
 SDS  C3    C  CH2   0  -0.418   0.5347  -0.0076   9.0474
 SDS  C4    C  CH2   0  -0.406  -0.3082  -0.1129   7.7824
 SDS  C5    C  CH2   0  -0.411   0.5019   0.0303   6.5001
 SDS  C6    C  CH2   0  -0.411  -0.3506  -0.0519   5.2400
 SDS  C7    C  CH2   0  -0.412   0.4589   0.0501   3.9533
 SDS  C8    C  CH2   0  -0.412  -0.4031  -0.0115   2.6984
 SDS  C9    C  CH2   0  -0.413   0.3993   0.0823   1.4068
 SDS  C10   C  CH2   0  -0.412  -0.4757   0.0389   0.1604
 SDS  C11   C  CH2   0  -0.431   0.3197   0.1308  -1.1356
 SDS  C12   C  CH2   0  -0.464  -0.5803   0.1008  -2.3668
 SDS  H3S   H  H     0   0.514   1.0304  -1.7874  -6.4856
 SDS  H1C1  H  HCH2  0   0.256   0.8142   1.1211  -3.6661
 SDS  H1C2  H  HCH2  0   0.248   0.9153  -0.6509  -3.7244
 SDS  H2C1  H  HCH3  0   0.225   0.3327  -0.0880  11.2129
 SDS  H2C2  H  HCH3  0   0.215  -1.0536   0.6194  10.3880
 SDS  H2C3  H  HCH3  0   0.215  -0.7986  -1.1220  10.3459
 SDS  H3C1  H  HCH2  0   0.210   1.0550   0.9555   9.0564
 SDS  H3C2  H  HCH2  0   0.210   1.3167  -0.7730   9.0257
 SDS  H4C1  H  HCH2  0   0.205  -0.8299  -1.0769   7.7757
 SDS  H4C2  H  HCH2  0   0.205  -1.0918   0.6531   7.8053
 SDS  H5C1  H  HCH2  0   0.206   1.0379   0.9861   6.5132
 SDS  H5C2  H  HCH2  0   0.206   1.2729  -0.7479   6.4687
 SDS  H6C1  H  HCH2  0   0.206  -0.9110  -0.9939   5.2415
 SDS  H6C2  H  HCH2  0   0.206  -1.1020   0.7456   5.2595
 SDS  H7C1  H  HCH2  0   0.206   1.0301   0.9856   3.9557
 SDS  H7C2  H  HCH2  0   0.207   1.1999  -0.7566   3.9251
 SDS  H8C1  H  HCH2  0   0.207  -0.9790  -0.9440   2.6999
 SDS  H8C2  H  HCH2  0   0.207  -1.1406   0.7986   2.7267
 SDS  H9C1  H  HCH2  0   0.208   0.9850   1.0085   1.4077
 SDS  H9C2  H  HCH2  0   0.209   1.1263  -0.7365   1.3695
 SDS  H101  H  HCH2  0   0.212  -1.0618  -0.8868   0.1603
 SDS  H102  H  HCH2  0   0.212  -1.2015   0.8583   0.1991
 SDS  H111  H  HCH2  0   0.221   0.9126   1.0516  -1.1355
 SDS  H112  H  HCH2  0   0.222   1.0356  -0.6962  -1.1834
 SDS  H121  H  HCH2  0   0.239  -1.1617  -0.8252  -2.3751
 SDS  H122  H  HCH2  0   0.240  -1.2908   0.9304  -2.3209

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
 SDS  S    O1S   double  1.436  0.020  1.436
 SDS  S    O2S   single  1.575  0.020  1.575
 SDS  S    O3S   single  1.590  0.020  1.590
 SDS  S    O4    double  1.442  0.020  1.442
 SDS  O2S  C1    single  1.454  0.020  1.454
 SDS  O3S  H3S   single  0.850  0.020  0.980
 SDS  C1   C12   single  1.511  0.020  1.511
 SDS  C1   H1C1  single  0.970  0.020  1.090
 SDS  C1   H1C2  single  0.970  0.020  1.090
 SDS  C2   C3    single  1.522  0.020  1.522
 SDS  C2   H2C1  single  0.970  0.020  1.090
 SDS  C2   H2C2  single  0.970  0.020  1.090
 SDS  C2   H2C3  single  0.970  0.020  1.090
 SDS  C3   C4    single  1.524  0.020  1.524
 SDS  C3   H3C1  single  0.970  0.020  1.090
 SDS  C3   H3C2  single  0.970  0.020  1.090
 SDS  C4   C5    single  1.524  0.020  1.524
 SDS  C4   H4C1  single  0.970  0.020  1.090
 SDS  C4   H4C2  single  0.970  0.020  1.090
 SDS  C5   C6    single  1.524  0.020  1.524
 SDS  C5   H5C1  single  0.970  0.020  1.090
 SDS  C5   H5C2  single  0.970  0.020  1.090
 SDS  C6   C7    single  1.524  0.020  1.524
 SDS  C6   H6C1  single  0.970  0.020  1.090
 SDS  C6   H6C2  single  0.970  0.020  1.090
 SDS  C7   C8    single  1.524  0.020  1.524
 SDS  C7   H7C1  single  0.970  0.020  1.090
 SDS  C7   H7C2  single  0.970  0.020  1.090
 SDS  C8   C9    single  1.523  0.020  1.523
 SDS  C8   H8C1  single  0.970  0.020  1.090
 SDS  C8   H8C2  single  0.970  0.020  1.090
 SDS  C9   C10   single  1.524  0.020  1.524
 SDS  C9   H9C1  single  0.970  0.020  1.090
 SDS  C9   H9C2  single  0.970  0.020  1.090
 SDS  C10  C11   single  1.523  0.020  1.523
 SDS  C10  H101  single  0.970  0.020  1.090
 SDS  C10  H102  single  0.970  0.020  1.090
 SDS  C11  C12   single  1.525  0.020  1.525
 SDS  C11  H111  single  0.970  0.020  1.090
 SDS  C11  H112  single  0.970  0.020  1.090
 SDS  C12  H121  single  0.970  0.020  1.090
 SDS  C12  H122  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
 SDS  O4    S    O3S   109.29  3.000
 SDS  O4    S    O2S   111.31  3.000
 SDS  O3S   S    O2S   100.42  3.000
 SDS  O4    S    O1S   120.94  3.000
 SDS  O3S   S    O1S   108.15  3.000
 SDS  O2S   S    O1S   104.73  3.000
 SDS  C1    O2S  S     119.70  3.000
 SDS  H3S   O3S  S     112.37  3.000
 SDS  H1C2  C1   H1C1  108.84  3.000
 SDS  H1C2  C1   C12   110.73  3.000
 SDS  H1C1  C1   C12   111.37  3.000
 SDS  H1C2  C1   O2S   109.97  3.000
 SDS  H1C1  C1   O2S   108.73  3.000
 SDS  C12   C1   O2S   107.17  3.000
 SDS  H2C3  C2   H2C2  107.45  3.000
 SDS  H2C3  C2   H2C1  107.56  3.000
 SDS  H2C2  C2   H2C1  107.61  3.000
 SDS  H2C3  C2   C3    111.08  3.000
 SDS  H2C2  C2   C3    111.22  3.000
 SDS  H2C1  C2   C3    111.72  3.000
 SDS  H3C2  C3   H3C1  106.01  3.000
 SDS  H3C2  C3   C4    109.29  3.000
 SDS  H3C1  C3   C4    109.30  3.000
 SDS  H3C2  C3   C2    109.54  3.000
 SDS  H3C1  C3   C2    109.67  3.000
 SDS  C4    C3   C2    112.80  3.000
 SDS  H4C2  C4   H4C1  105.93  3.000
 SDS  H4C2  C4   C5    109.39  3.000
 SDS  H4C1  C4   C5    109.31  3.000
 SDS  H4C2  C4   C3    109.26  3.000
 SDS  H4C1  C4   C3    109.22  3.000
 SDS  C5    C4   C3    113.46  3.000
 SDS  H5C2  C5   H5C1  105.99  3.000
 SDS  H5C2  C5   C6    109.36  3.000
 SDS  H5C1  C5   C6    109.30  3.000
 SDS  H5C2  C5   C4    109.36  3.000
 SDS  H5C1  C5   C4    109.40  3.000
 SDS  C6    C5   C4    113.17  3.000
 SDS  H6C2  C6   H6C1  105.95  3.000
 SDS  H6C2  C6   C7    109.31  3.000
 SDS  H6C1  C6   C7    109.29  3.000
 SDS  H6C2  C6   C5    109.24  3.000
 SDS  H6C1  C6   C5    109.35  3.000
 SDS  C7    C6   C5    113.42  3.000
 SDS  H7C2  C7   H7C1  106.02  3.000
 SDS  H7C2  C7   C8    109.37  3.000
 SDS  H7C1  C7   C8    109.34  3.000
 SDS  H7C2  C7   C6    109.38  3.000
 SDS  H7C1  C7   C6    109.40  3.000
 SDS  C8    C7   C6    113.09  3.000
 SDS  H8C2  C8   H8C1  105.98  3.000
 SDS  H8C2  C8   C9    109.32  3.000
 SDS  H8C1  C8   C9    109.28  3.000
 SDS  H8C2  C8   C7    109.25  3.000
 SDS  H8C1  C8   C7    109.30  3.000
 SDS  C9    C8   C7    113.44  3.000
 SDS  H9C2  C9   H9C1  106.09  3.000
 SDS  H9C2  C9   C10   109.38  3.000
 SDS  H9C1  C9   C10   109.37  3.000
 SDS  H9C2  C9   C8    109.41  3.000
 SDS  H9C1  C9   C8    109.44  3.000
 SDS  C10   C9   C8    112.91  3.000
 SDS  H102  C10  H101  106.12  3.000
 SDS  H102  C10  C11   109.33  3.000
 SDS  H101  C10  C11   109.29  3.000
 SDS  H102  C10  C9    109.29  3.000
 SDS  H101  C10  C9    109.35  3.000
 SDS  C11   C10  C9    113.23  3.000
 SDS  H112  C11  H111  106.32  3.000
 SDS  H112  C11  C12   109.62  3.000
 SDS  H111  C11  C12   109.64  3.000
 SDS  H112  C11  C10   109.45  3.000
 SDS  H111  C11  C10   109.47  3.000
 SDS  C12   C11  C10   112.17  3.000
 SDS  H122  C12  H121  107.31  3.000
 SDS  H122  C12  C11   109.55  3.000
 SDS  H121  C12  C11   109.67  3.000
 SDS  H122  C12  C1    109.66  3.000
 SDS  H121  C12  C1    109.54  3.000
 SDS  C11   C12  C1    111.04  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
 SDS  Var_01  C12   C1   O2S  S    -166.84  30.0  3
 SDS  Var_02  C11   C12  C1   O2S  -178.43  30.0  3
 SDS  Var_03  C10   C11  C12  C1    179.80  30.0  1
 SDS  Var_04  C5    C4   C3   C2   -179.83  30.0  3
 SDS  Var_05  C6    C5   C4   C3   -179.00  30.0  3
 SDS  Var_06  C7    C6   C5   C4   -178.32  30.0  3
 SDS  Var_07  C8    C7   C6   C5   -179.12  30.0  3
 SDS  Var_08  C9    C8   C7   C6   -179.69  30.0  3
 SDS  Var_09  C10   C9   C8   C7   -179.21  30.0  3
 SDS  Var_10  C11   C10  C9   C8   -179.95  30.0  3
 SDS  Var_11  C12   C11  C10  C9   -179.37  30.0  3
 SDS  Var_12  H2C1  C2   C3   C4    179.46  30.0  3

