# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 13:31:22 2020
#   Inital geometry file: a 116 line input string
#   Ligand name: hexadecane-1-sulfinic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCS(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
 HDR  HDR  'hexadecane-1-sulfinic acid'  ligand  53  19  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HDR
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
 HDR  C1    C  CH2   0  -0.625   -7.0388   0.6288  -0.0825
 HDR  C2    C  CH2   0  -0.437   -5.8036  -0.2053   0.2177
 HDR  C3    C  CH2   0  -0.410   -4.5251   0.5816  -0.0500
 HDR  C4    C  CH2   0  -0.413   -3.2667  -0.2433   0.1867
 HDR  C5    C  CH2   0  -0.412   -1.9845   0.5419  -0.0592
 HDR  C6    C  CH2   0  -0.411   -0.7232  -0.2847   0.1572
 HDR  C7    C  CH2   0  -0.411    0.5602   0.5002  -0.0837
 HDR  C8    C  CH2   0  -0.411    1.8213  -0.3284   0.1259
 HDR  C9    C  CH2   0  -0.411    3.1051   0.4572  -0.1101
 HDR  C10   C  CH2   0  -0.411    4.3662  -0.3716   0.0993
 HDR  C11   C  CH2   0  -0.411    5.6500   0.4146  -0.1348
 HDR  C12   C  CH2   0  -0.410    6.9115  -0.4118   0.0814
 HDR  C13   C  CH2   0  -0.410    8.1950   0.3760  -0.1493
 HDR  C14   C  CH2   0  -0.405    9.4566  -0.4466   0.0796
 HDR  C15   C  CH2   0  -0.418   10.7414   0.3398  -0.1509
 HDR  C16   C  CH3   0  -0.661   11.9952  -0.4856   0.1028
 HDR  S1    S  S3    0   0.972   -8.5408  -0.2842   0.3335
 HDR  O1S   O  O     0  -0.736   -8.5191  -1.5089  -0.5092
 HDR  O2S   O  OH1   0  -0.747   -9.5418   0.8195  -0.3728
 HDR  H11   H  HCH2  0   0.280   -7.0574   1.5443   0.5122
 HDR  H12   H  HCH2  0   0.290   -7.0991   0.8921  -1.1417
 HDR  H21   H  HCH2  0   0.238   -5.8141  -1.1071  -0.3984
 HDR  H22   H  HCH2  0   0.236   -5.8139  -0.5322   1.2621
 HDR  H31   H  HCH2  0   0.218   -4.5064   1.4696   0.5899
 HDR  H32   H  HCH2  0   0.218   -4.5320   0.9466  -1.0822
 HDR  H41   H  HCH2  0   0.211   -3.2833  -1.1234  -0.4650
 HDR  H42   H  HCH2  0   0.211   -3.2682  -0.6241   1.2137
 HDR  H51   H  HCH2  0   0.208   -1.9640   1.4158   0.6012
 HDR  H52   H  HCH2  0   0.208   -1.9896   0.9345  -1.0820
 HDR  H61   H  HCH2  0   0.206   -0.7432  -1.1567  -0.5058
 HDR  H62   H  HCH2  0   0.206   -0.7194  -0.6808   1.1787
 HDR  H71   H  HCH2  0   0.206    0.5824   1.3698   0.5825
 HDR  H72   H  HCH2  0   0.206    0.5544   0.9003  -1.1037
 HDR  H81   H  HCH2  0   0.206    1.8004  -1.1959  -0.5431
 HDR  H82   H  HCH2  0   0.206    1.8252  -0.7321   1.1445
 HDR  H91   H  HCH2  0   0.205    3.1261   1.3246   0.5590
 HDR  H92   H  HCH2  0   0.206    3.1013   0.8609  -1.1288
 HDR  H101  H  HCH2  0   0.205    4.3459  -1.2386  -0.5705
 HDR  H102  H  HCH2  0   0.205    4.3693  -0.7761   1.1176
 HDR  H111  H  HCH2  0   0.205    5.6678   1.2837   0.5322
 HDR  H112  H  HCH2  0   0.206    5.6489   0.8157  -1.1545
 HDR  H121  H  HCH2  0   0.205    6.8951  -1.2804  -0.5862
 HDR  H122  H  HCH2  0   0.205    6.9111  -0.8137   1.1007
 HDR  H131  H  HCH2  0   0.205    8.2071   1.2485   0.5134
 HDR  H132  H  HCH2  0   0.205    8.1990   0.7717  -1.1710
 HDR  H141  H  HCH2  0   0.205    9.4458  -1.3210  -0.5808
 HDR  H142  H  HCH2  0   0.205    9.4522  -0.8402   1.1023
 HDR  H151  H  HCH2  0   0.209   10.7476   1.2207   0.4985
 HDR  H152  H  HCH2  0   0.209   10.7528   0.7202  -1.1771
 HDR  H161  H  HCH3  0   0.215   12.0253  -0.8490   1.1318
 HDR  H162  H  HCH3  0   0.215   12.0353  -1.3568  -0.5538
 HDR  H163  H  HCH3  0   0.225   12.9014   0.0973  -0.0672
 HDR  HOS2  H  HOH1  0   0.489  -10.3990   0.7943   0.0761

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
 HDR  C1   C2    single  1.520  0.020  1.520
 HDR  C1   S1    single  1.806  0.020  1.806
 HDR  C1   H11   single  0.970  0.020  1.090
 HDR  C1   H12   single  0.970  0.020  1.090
 HDR  C2   C3    single  1.525  0.020  1.525
 HDR  C2   H21   single  0.970  0.020  1.090
 HDR  C2   H22   single  0.970  0.020  1.090
 HDR  C3   C4    single  1.523  0.020  1.523
 HDR  C3   H31   single  0.970  0.020  1.090
 HDR  C3   H32   single  0.970  0.020  1.090
 HDR  C4   C5    single  1.524  0.020  1.524
 HDR  C4   H41   single  0.970  0.020  1.090
 HDR  C4   H42   single  0.970  0.020  1.090
 HDR  C5   C6    single  1.523  0.020  1.523
 HDR  C5   H51   single  0.970  0.020  1.090
 HDR  C5   H52   single  0.970  0.020  1.090
 HDR  C6   C7    single  1.524  0.020  1.524
 HDR  C6   H61   single  0.970  0.020  1.090
 HDR  C6   H62   single  0.970  0.020  1.090
 HDR  C7   C8    single  1.523  0.020  1.523
 HDR  C7   H71   single  0.970  0.020  1.090
 HDR  C7   H72   single  0.970  0.020  1.090
 HDR  C8   C9    single  1.524  0.020  1.524
 HDR  C8   H81   single  0.970  0.020  1.090
 HDR  C8   H82   single  0.970  0.020  1.090
 HDR  C9   C10   single  1.524  0.020  1.524
 HDR  C9   H91   single  0.970  0.020  1.090
 HDR  C9   H92   single  0.970  0.020  1.090
 HDR  C10  C11   single  1.524  0.020  1.524
 HDR  C10  H101  single  0.970  0.020  1.090
 HDR  C10  H102  single  0.970  0.020  1.090
 HDR  C11  C12   single  1.524  0.020  1.524
 HDR  C11  H111  single  0.970  0.020  1.090
 HDR  C11  H112  single  0.970  0.020  1.090
 HDR  C12  C13   single  1.524  0.020  1.524
 HDR  C12  H121  single  0.970  0.020  1.090
 HDR  C12  H122  single  0.970  0.020  1.090
 HDR  C13  C14   single  1.523  0.020  1.523
 HDR  C13  H131  single  0.970  0.020  1.090
 HDR  C13  H132  single  0.970  0.020  1.090
 HDR  C14  C15   single  1.524  0.020  1.524
 HDR  C14  H141  single  0.970  0.020  1.090
 HDR  C14  H142  single  0.970  0.020  1.090
 HDR  C15  C16   single  1.522  0.020  1.522
 HDR  C15  H151  single  0.970  0.020  1.090
 HDR  C15  H152  single  0.970  0.020  1.090
 HDR  C16  H161  single  0.970  0.020  1.090
 HDR  C16  H162  single  0.970  0.020  1.090
 HDR  C16  H163  single  0.970  0.020  1.090
 HDR  S1   O1S   double  1.487  0.020  1.487
 HDR  S1   O2S   single  1.649  0.020  1.649
 HDR  O2S  HOS2  single  0.850  0.020  0.980

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
 HDR  H12   C1   H11   108.96  3.000
 HDR  H12   C1   S1    107.40  3.000
 HDR  H11   C1   S1    106.51  3.000
 HDR  H12   C1   C2    111.61  3.000
 HDR  H11   C1   C2    111.49  3.000
 HDR  S1    C1   C2    110.66  3.000
 HDR  H22   C2   H21   106.95  3.000
 HDR  H22   C2   C3    109.24  3.000
 HDR  H21   C2   C3    109.58  3.000
 HDR  H22   C2   C1    110.16  3.000
 HDR  H21   C2   C1    109.50  3.000
 HDR  C3    C2   C1    111.31  3.000
 HDR  H32   C3   H31   106.30  3.000
 HDR  H32   C3   C4    109.41  3.000
 HDR  H31   C3   C4    109.54  3.000
 HDR  H32   C3   C2    109.41  3.000
 HDR  H31   C3   C2    109.28  3.000
 HDR  C4    C3   C2    112.70  3.000
 HDR  H42   C4   H41   106.18  3.000
 HDR  H42   C4   C5    109.37  3.000
 HDR  H41   C4   C5    109.32  3.000
 HDR  H42   C4   C3    109.44  3.000
 HDR  H41   C4   C3    109.28  3.000
 HDR  C5    C4   C3    113.02  3.000
 HDR  H52   C5   H51   106.08  3.000
 HDR  H52   C5   C6    109.33  3.000
 HDR  H51   C5   C6    109.37  3.000
 HDR  H52   C5   C4    109.36  3.000
 HDR  H51   C5   C4    109.25  3.000
 HDR  C6    C5   C4    113.21  3.000
 HDR  H62   C6   H61   106.05  3.000
 HDR  H62   C6   C7    109.32  3.000
 HDR  H61   C6   C7    109.25  3.000
 HDR  H62   C6   C5    109.36  3.000
 HDR  H61   C6   C5    109.32  3.000
 HDR  C7    C6   C5    113.29  3.000
 HDR  H72   C7   H71   106.04  3.000
 HDR  H72   C7   C8    109.33  3.000
 HDR  H71   C7   C8    109.35  3.000
 HDR  H72   C7   C6    109.32  3.000
 HDR  H71   C7   C6    109.26  3.000
 HDR  C8    C7   C6    113.28  3.000
 HDR  H82   C8   H81   106.02  3.000
 HDR  H82   C8   C9    109.33  3.000
 HDR  H81   C8   C9    109.25  3.000
 HDR  H82   C8   C7    109.35  3.000
 HDR  H81   C8   C7    109.32  3.000
 HDR  C9    C8   C7    113.31  3.000
 HDR  H92   C9   H91   106.03  3.000
 HDR  H92   C9   C10   109.34  3.000
 HDR  H91   C9   C10   109.32  3.000
 HDR  H92   C9   C8    109.33  3.000
 HDR  H91   C9   C8    109.25  3.000
 HDR  C10   C9   C8    113.31  3.000
 HDR  H102  C10  H101  106.02  3.000
 HDR  H102  C10  C11   109.32  3.000
 HDR  H101  C10  C11   109.27  3.000
 HDR  H102  C10  C9    109.32  3.000
 HDR  H101  C10  C9    109.34  3.000
 HDR  C11   C10  C9    113.30  3.000
 HDR  H112  C11  H111  106.03  3.000
 HDR  H112  C11  C12   109.36  3.000
 HDR  H111  C11  C12   109.29  3.000
 HDR  H112  C11  C10   109.33  3.000
 HDR  H111  C11  C10   109.24  3.000
 HDR  C12   C11  C10   113.33  3.000
 HDR  H122  C12  H121  106.03  3.000
 HDR  H122  C12  C13   109.32  3.000
 HDR  H121  C12  C13   109.28  3.000
 HDR  H122  C12  C11   109.31  3.000
 HDR  H121  C12  C11   109.34  3.000
 HDR  C13   C12  C11   113.30  3.000
 HDR  H132  C13  H131  106.05  3.000
 HDR  H132  C13  C14   109.40  3.000
 HDR  H131  C13  C14   109.26  3.000
 HDR  H132  C13  C12   109.33  3.000
 HDR  H131  C13  C12   109.24  3.000
 HDR  C14   C13  C12   113.31  3.000
 HDR  H142  C14  H141  106.01  3.000
 HDR  H142  C14  C15   109.27  3.000
 HDR  H141  C14  C15   109.20  3.000
 HDR  H142  C14  C13   109.32  3.000
 HDR  H141  C14  C13   109.40  3.000
 HDR  C15   C14  C13   113.38  3.000
 HDR  H152  C15  H151  106.05  3.000
 HDR  H152  C15  C16   109.64  3.000
 HDR  H151  C15  C16   109.44  3.000
 HDR  H152  C15  C14   109.27  3.000
 HDR  H151  C15  C14   109.29  3.000
 HDR  C16   C15  C14   112.91  3.000
 HDR  H163  C16  H162  107.59  3.000
 HDR  H163  C16  H161  107.58  3.000
 HDR  H162  C16  H161  107.47  3.000
 HDR  H163  C16  C15   111.62  3.000
 HDR  H162  C16  C15   111.26  3.000
 HDR  H161  C16  C15   111.12  3.000
 HDR  O2S   S1   O1S   108.51  3.000
 HDR  O2S   S1   C1     93.89  3.000
 HDR  O1S   S1   C1    105.89  3.000
 HDR  HOS2  O2S  S1    108.76  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
 HDR  Var_01  C4    C3   C2   C1   -177.67  30.0  3
 HDR  Var_02  O1S   S1   C1   C2    -60.12  30.0  3
 HDR  Var_03  C5    C4   C3   C2   -179.17  30.0  3
 HDR  Var_04  S1    C1   C2   C3   -176.63  30.0  1
 HDR  Var_05  C6    C5   C4   C3   -179.19  30.0  3
 HDR  Var_06  C7    C6   C5   C4   -179.81  30.0  3
 HDR  Var_07  C8    C7   C6   C5   -179.71  30.0  3
 HDR  Var_08  C9    C8   C7   C6   -179.80  30.0  3
 HDR  Var_09  C10   C9   C8   C7   -179.99  30.0  3
 HDR  Var_10  C11   C10  C9   C8   -179.91  30.0  3
 HDR  Var_11  C12   C11  C10  C9    179.70  30.0  3
 HDR  Var_12  C13   C12  C11  C10  -179.85  30.0  3
 HDR  Var_13  C14   C13  C12  C11   179.46  30.0  3
 HDR  Var_14  C15   C14  C13  C12   179.99  30.0  3
 HDR  Var_15  C16   C15  C14  C13   179.06  30.0  3
 HDR  Var_16  H161  C16  C15  C14   -59.86  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 HDR  plan-1  C1   0.020
 HDR  plan-1  S1   0.020
 HDR  plan-1  O1S  0.020
 HDR  plan-1  O2S  0.020

