# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 09:33:20 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: 3-[dodecyl(dimethyl)ammonio]propane-1-sulfonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCC[N+](C)(C)CCC[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
 SBY  SBY  3-[dodecyl(dimethyl)ammonio]propane-1-sulfonate  ligand  59  22  .  2021-08-23  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SBY
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
 SBY  O22   O  OS     0  -0.766    7.9864  -0.1003   1.2252
 SBY  S19   S  S      0   1.407    7.8232   0.7211   0.0098
 SBY  O20   O  OS     0  -0.763    8.6189   1.9632   0.0360
 SBY  O21   O  OS    -1  -0.766    7.9893  -0.0523  -1.2364
 SBY  C18   C  CH2    0  -0.631    6.1045   1.2682   0.0188
 SBY  H181  H  HCH2   0   0.270    5.9651   1.8771   0.9145
 SBY  H182  H  HCH2   0   0.270    5.9712   1.9177  -0.8488
 SBY  C17   C  CH2    0  -0.487    5.1308   0.1011  -0.0121
 SBY  H171  H  HCH2   0   0.266    5.3167  -0.4930  -0.9073
 SBY  H172  H  HCH2   0   0.265    5.3132  -0.5367   0.8532
 SBY  C16   C  CH2    0  -0.305    3.7128   0.6434  -0.0007
 SBY  H161  H  HCH2   0   0.301    3.5452   1.2458   0.8930
 SBY  H162  H  HCH2   0   0.302    3.5428   1.2829  -0.8676
 SBY  N13   N  NT     1  -0.396    2.6177  -0.3935  -0.0222
 SBY  C15   C  CH3    0  -0.562    2.7279  -1.2295  -1.2475
 SBY  H153  H  HCH3   0   0.298    3.6706  -1.7670  -1.2400
 SBY  H152  H  HCH3   0   0.301    1.9197  -1.9531  -1.2709
 SBY  H151  H  HCH3   0   0.294    2.6777  -0.5875  -2.1236
 SBY  C14   C  CH3    0  -0.562    2.7068  -1.2598   1.1839
 SBY  H143  H  HCH3   0   0.294    2.6231  -0.6411   2.0740
 SBY  H142  H  HCH3   0   0.300    1.9095  -1.9953   1.1664
 SBY  H141  H  HCH3   0   0.298    3.6578  -1.7826   1.1888
 SBY  C12   C  CH2    0  -0.305    1.3130   0.3687  -0.0247
 SBY  H121  H  HCH2   0   0.297    1.3361   1.0057   0.8604
 SBY  H122  H  HCH2   0   0.298    1.3454   1.0130  -0.9043
 SBY  C11   C  CH2    0  -0.482    0.0497  -0.4704  -0.0314
 SBY  H111  H  HCH2   0   0.253    0.0064  -1.1114  -0.9140
 SBY  H112  H  HCH2   0   0.253    0.0046  -1.1199   0.8448
 SBY  C10   C  CH2    0  -0.416   -1.1779   0.4387  -0.0269
 SBY  H101  H  HCH2   0   0.226   -1.1475   1.0931   0.8501
 SBY  H102  H  HCH2   0   0.226   -1.1548   1.0933  -0.9039
 SBY  C9    C  CH2    0  -0.416   -2.4737  -0.3624  -0.0196
 SBY  H91   H  HCH2   0   0.214   -2.4973  -1.0220  -0.8938
 SBY  H92   H  HCH2   0   0.214   -2.4866  -1.0190   0.8572
 SBY  C8    C  CH2    0  -0.415   -3.7229   0.5096  -0.0121
 SBY  H81   H  HCH2   0   0.210   -3.7013   1.1694   0.8624
 SBY  H82   H  HCH2   0   0.210   -3.7153   1.1664  -0.8891
 SBY  C7    C  CH2    0  -0.412   -5.0095  -0.3067   0.0006
 SBY  H71   H  HCH2   0   0.207   -5.0261  -0.9691  -0.8723
 SBY  H72   H  HCH2   0   0.207   -5.0116  -0.9637   0.8778
 SBY  C6    C  CH2    0  -0.412   -6.2721   0.5460   0.0083
 SBY  H61   H  HCH2   0   0.206   -6.2556   1.2128   0.8778
 SBY  H62   H  HCH2   0   0.206   -6.2768   1.1973  -0.8730
 SBY  C5    C  CH2    0  -0.411   -7.5497  -0.2844   0.0314
 SBY  H51   H  HCH2   0   0.205   -7.5600  -0.9565  -0.8342
 SBY  H52   H  HCH2   0   0.206   -7.5439  -0.9316   0.9158
 SBY  C4    C  CH2    0  -0.411   -8.8208   0.5557   0.0315
 SBY  H41   H  HCH2   0   0.205   -8.8132   1.2261   0.8985
 SBY  H42   H  HCH2   0   0.205   -8.8284   1.2040  -0.8521
 SBY  C3    C  CH2    0  -0.407  -10.0918  -0.2844   0.0533
 SBY  H31   H  HCH2   0   0.202  -10.0984  -0.9541  -0.8145
 SBY  H32   H  HCH2   0   0.207  -10.0818  -0.9348   0.9355
 SBY  C2    C  CH2    0  -0.422  -11.3695   0.5463   0.0556
 SBY  H21   H  HCH2   0   0.212  -11.3659   1.2129   0.9237
 SBY  H22   H  HCH2   0   0.214  -11.3800   1.1958  -0.8253
 SBY  C1    C  CH3    0  -0.667  -12.6272  -0.3120   0.0739
 SBY  H13   H  HCH3   0   0.228  -13.5321   0.2969   0.0778
 SBY  H12   H  HCH3   0   0.220  -12.6707  -0.9625  -0.8018
 SBY  H11   H  HCH3   0   0.218  -12.6541  -0.9500   0.9594

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
 SBY  C1    C2   single  1.523  0.020  1.523
 SBY  C2    C3   single  1.524  0.020  1.524
 SBY  C3    C4   single  1.524  0.020  1.524
 SBY  C4    C5   single  1.524  0.020  1.524
 SBY  C5    C6   single  1.524  0.020  1.524
 SBY  C6    C7   single  1.524  0.020  1.524
 SBY  C7    C8   single  1.524  0.020  1.524
 SBY  C8    C9   single  1.523  0.020  1.523
 SBY  C9    C10  single  1.523  0.020  1.523
 SBY  C10   C11  single  1.528  0.020  1.528
 SBY  C11   C12  single  1.517  0.020  1.517
 SBY  C12   N13  single  1.511  0.020  1.511
 SBY  C14   N13  single  1.488  0.020  1.488
 SBY  C15   N13  single  1.487  0.020  1.487
 SBY  N13   C16  single  1.508  0.020  1.508
 SBY  C16   C17  single  1.518  0.020  1.518
 SBY  C17   C18  single  1.520  0.020  1.520
 SBY  C18   S19  single  1.804  0.020  1.804
 SBY  O20   S19  deloc   1.475  0.020  1.475
 SBY  O21   S19  deloc   1.476  0.020  1.476
 SBY  S19   O22  deloc   1.476  0.020  1.476
 SBY  H11   C1   single  0.970  0.020  1.090
 SBY  H12   C1   single  0.970  0.020  1.090
 SBY  H13   C1   single  0.970  0.020  1.090
 SBY  H21   C2   single  0.970  0.020  1.090
 SBY  H22   C2   single  0.970  0.020  1.090
 SBY  H31   C3   single  0.970  0.020  1.090
 SBY  H32   C3   single  0.970  0.020  1.090
 SBY  H41   C4   single  0.970  0.020  1.090
 SBY  H42   C4   single  0.970  0.020  1.090
 SBY  H51   C5   single  0.970  0.020  1.090
 SBY  H52   C5   single  0.970  0.020  1.090
 SBY  H61   C6   single  0.970  0.020  1.090
 SBY  H62   C6   single  0.970  0.020  1.090
 SBY  H71   C7   single  0.970  0.020  1.090
 SBY  H72   C7   single  0.970  0.020  1.090
 SBY  H81   C8   single  0.970  0.020  1.090
 SBY  H82   C8   single  0.970  0.020  1.090
 SBY  H91   C9   single  0.970  0.020  1.090
 SBY  H92   C9   single  0.970  0.020  1.090
 SBY  H101  C10  single  0.970  0.020  1.090
 SBY  H102  C10  single  0.970  0.020  1.090
 SBY  H111  C11  single  0.970  0.020  1.090
 SBY  H112  C11  single  0.970  0.020  1.090
 SBY  H121  C12  single  0.970  0.020  1.090
 SBY  H122  C12  single  0.970  0.020  1.090
 SBY  H141  C14  single  0.970  0.020  1.090
 SBY  H142  C14  single  0.970  0.020  1.090
 SBY  H143  C14  single  0.970  0.020  1.090
 SBY  H151  C15  single  0.970  0.020  1.090
 SBY  H152  C15  single  0.970  0.020  1.090
 SBY  H153  C15  single  0.970  0.020  1.090
 SBY  H161  C16  single  0.970  0.020  1.090
 SBY  H162  C16  single  0.970  0.020  1.090
 SBY  H171  C17  single  0.970  0.020  1.090
 SBY  H172  C17  single  0.970  0.020  1.090
 SBY  H181  C18  single  0.970  0.020  1.090
 SBY  H182  C18  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
 SBY  C18   S19  O21   105.68  3.000
 SBY  O21   S19  O20   113.29  3.000
 SBY  C18   S19  O20   104.98  3.000
 SBY  O21   S19  O22   113.02  3.000
 SBY  O20   S19  O22   113.22  3.000
 SBY  C18   S19  O22   105.67  3.000
 SBY  C17   C18  H182  111.24  3.000
 SBY  H182  C18  H181  107.72  3.000
 SBY  C17   C18  H181  111.28  3.000
 SBY  H182  C18  S19   107.02  3.000
 SBY  H181  C18  S19   107.15  3.000
 SBY  C17   C18  S19   112.17  3.000
 SBY  C16   C17  H172  111.05  3.000
 SBY  H172  C17  H171  107.72  3.000
 SBY  C16   C17  H171  111.10  3.000
 SBY  H172  C17  C18   109.01  3.000
 SBY  H171  C17  C18   109.01  3.000
 SBY  C16   C17  C18   108.89  3.000
 SBY  N13   C16  H162  106.18  3.000
 SBY  H162  C16  H161  107.67  3.000
 SBY  N13   C16  H161  106.25  3.000
 SBY  H162  C16  C17   110.43  3.000
 SBY  H161  C16  C17   110.30  3.000
 SBY  N13   C16  C17   115.62  3.000
 SBY  C12   N13  C14   110.29  3.000
 SBY  C14   N13  C15   109.65  3.000
 SBY  C12   N13  C15   110.25  3.000
 SBY  C15   N13  C16   110.14  3.000
 SBY  C14   N13  C16   110.20  3.000
 SBY  C12   N13  C16   106.27  3.000
 SBY  H151  C15  H152  110.00  3.000
 SBY  H152  C15  H153  108.47  3.000
 SBY  H151  C15  H153  109.76  3.000
 SBY  H153  C15  N13   109.70  3.000
 SBY  H152  C15  N13   109.72  3.000
 SBY  H151  C15  N13   109.18  3.000
 SBY  H141  C14  H142  108.51  3.000
 SBY  H142  C14  H143  110.03  3.000
 SBY  H141  C14  H143  109.75  3.000
 SBY  H143  C14  N13   109.14  3.000
 SBY  H142  C14  N13   109.73  3.000
 SBY  H141  C14  N13   109.67  3.000
 SBY  C11   C12  H122  110.36  3.000
 SBY  H122  C12  H121  107.99  3.000
 SBY  C11   C12  H121  110.14  3.000
 SBY  H122  C12  N13   105.88  3.000
 SBY  H121  C12  N13   105.96  3.000
 SBY  C11   C12  N13   116.11  3.000
 SBY  C10   C11  H112  108.57  3.000
 SBY  H112  C11  H111  107.33  3.000
 SBY  C10   C11  H111  108.66  3.000
 SBY  H112  C11  C12   111.11  3.000
 SBY  H111  C11  C12   111.19  3.000
 SBY  C10   C11  C12   109.89  3.000
 SBY  C9    C10  H102  109.65  3.000
 SBY  H102  C10  H101  106.49  3.000
 SBY  C9    C10  H101  109.52  3.000
 SBY  H102  C10  C11   109.67  3.000
 SBY  H101  C10  C11   109.62  3.000
 SBY  C9    C10  C11   111.76  3.000
 SBY  C8    C9   H92   109.24  3.000
 SBY  H92   C9   H91   106.11  3.000
 SBY  C8    C9   H91   109.33  3.000
 SBY  H92   C9   C10   109.21  3.000
 SBY  H91   C9   C10   109.33  3.000
 SBY  C8    C9   C10   113.36  3.000
 SBY  C7    C8   H82   109.49  3.000
 SBY  H82   C8   H81   106.13  3.000
 SBY  C7    C8   H81   109.43  3.000
 SBY  H82   C8   C9    109.48  3.000
 SBY  H81   C8   C9    109.42  3.000
 SBY  C7    C8   C9    112.69  3.000
 SBY  C6    C7   H72   109.26  3.000
 SBY  H72   C7   H71   105.98  3.000
 SBY  C6    C7   H71   109.25  3.000
 SBY  H72   C7   C8    109.24  3.000
 SBY  H71   C7   C8    109.27  3.000
 SBY  C6    C7   C8    113.57  3.000
 SBY  C5    C6   H62   109.42  3.000
 SBY  H62   C6   H61   106.05  3.000
 SBY  C5    C6   H61   109.39  3.000
 SBY  H62   C6   C7    109.40  3.000
 SBY  H61   C6   C7    109.40  3.000
 SBY  C5    C6   C7    112.95  3.000
 SBY  C4    C5   H52   109.26  3.000
 SBY  H52   C5   H51   105.97  3.000
 SBY  C4    C5   H51   109.29  3.000
 SBY  H52   C5   C6    109.25  3.000
 SBY  H51   C5   C6    109.27  3.000
 SBY  C4    C5   C6    113.52  3.000
 SBY  C3    C4   H42   109.38  3.000
 SBY  H42   C4   H41   106.02  3.000
 SBY  C3    C4   H41   109.37  3.000
 SBY  H42   C4   C5    109.38  3.000
 SBY  H41   C4   C5    109.36  3.000
 SBY  C3    C4   C5    113.08  3.000
 SBY  C2    C3   H32   109.26  3.000
 SBY  H32   C3   H31   105.94  3.000
 SBY  C2    C3   H31   109.22  3.000
 SBY  H32   C3   C4    109.33  3.000
 SBY  H31   C3   C4    109.30  3.000
 SBY  C2    C3   C4    113.51  3.000
 SBY  C1    C2   H22   109.65  3.000
 SBY  H22   C2   H21   106.08  3.000
 SBY  C1    C2   H21   109.67  3.000
 SBY  H22   C2   C3    109.28  3.000
 SBY  H21   C2   C3    109.29  3.000
 SBY  C1    C2   C3    112.66  3.000
 SBY  H11   C1   H12   107.54  3.000
 SBY  H12   C1   H13   107.61  3.000
 SBY  H11   C1   H13   107.64  3.000
 SBY  H13   C1   C2    111.75  3.000
 SBY  H12   C1   C2    111.05  3.000
 SBY  H11   C1   C2    111.07  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
 SBY  Var_01  C17   C18  S19  O22   -60.31  30.0  3
 SBY  Var_02  C16   C17  C18  S19   179.93  30.0  1
 SBY  Var_03  N13   C16  C17  C18  -179.73  30.0  1
 SBY  Var_04  C12   N13  C16  C17  -179.27  30.0  1
 SBY  Var_05  C11   C12  N13  C16  -179.41  30.0  1
 SBY  Var_06  C10   C11  C12  N13   179.75  30.0  1
 SBY  Var_07  C9    C10  C11  C12  -179.44  30.0  1
 SBY  Var_08  C8    C9   C10  C11   179.88  30.0  1
 SBY  Var_09  C7    C8   C9   C10  -179.78  30.0  1
 SBY  Var_10  C6    C7   C8   C9    180.00  30.0  1
 SBY  Var_11  C5    C6   C7   C8   -179.57  30.0  1
 SBY  Var_12  C4    C5   C6   C7   -179.68  30.0  1
 SBY  Var_13  C3    C4   C5   C6    179.94  30.0  1
 SBY  Var_14  C2    C3   C4   C5    179.91  30.0  1
 SBY  Var_15  C1    C2   C3   C4    179.85  30.0  1
 SBY  Var_16  H141  C14  N13  C16   -61.52  30.0  3
 SBY  Var_17  H151  C15  N13  C16   -57.68  30.0  3
 SBY  Var_18  H11   C1   C2   C3     59.65  30.0  3

