# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 15:10:56 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: N,N-dimethyl-N-(3-sulfopropyl)dodecan-1-aminium
#   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
 C15  C15  N,N-dimethyl-N-(3-sulfopropyl)dodecan-1-aminium  ligand  60  22  .  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_C15
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
 C15  C1    C  CH2   0  -0.630   1.2282  -7.7484  -4.8045
 C15  C2    C  CH2   0  -0.500   1.9657  -6.4450  -5.0893
 C15  C3    C  CH2   0  -0.314   3.4142  -6.7893  -5.3930
 C15  C5    C  CH3   0  -0.662  -3.2051   3.9844  -3.8049
 C15  C6    C  CH2   0  -0.418  -1.7893   3.4864  -4.0615
 C15  C7    C  CH2   0  -0.406  -1.7343   2.3440  -5.0687
 C15  C8    C  CH2   0  -0.411  -0.3255   1.8118  -5.3001
 C15  N1    N  NT    1  -0.393   4.2917  -5.6169  -5.7451
 C15  C1N   C  CH3   0  -0.571   4.2600  -4.5977  -4.6589
 C15  C2N   C  CH3   0  -0.559   5.6813  -6.1396  -5.8768
 C15  C9    C  CH2   0  -0.411  -0.2669   0.6760  -6.3142
 C15  C10   C  CH2   0  -0.411   1.1340   0.1041  -6.4929
 C15  C11   C  CH2   0  -0.407   1.2038  -1.0146  -7.5247
 C15  C12   C  CH2   0  -0.418   2.5911  -1.6339  -7.6404
 C15  C13   C  CH2   0  -0.452   2.6687  -2.7264  -8.6996
 C15  C14   C  CH2   0  -0.430   4.0623  -3.3291  -8.8758
 C15  C15   C  CH2   0  -0.499   4.6920  -3.9059  -7.6058
 C15  C16   C  CH2   0  -0.312   3.8264  -5.0203  -7.0479
 C15  S1    S  S     0   1.446  -0.4667  -7.4167  -4.3522
 C15  O1S   O  OS    0  -0.647  -1.1365  -6.7678  -5.4620
 C15  O2S   O  OS    0  -0.648  -0.5032  -6.8095  -3.0399
 C15  O3S   O  OS    0  -0.705  -1.0645  -8.8824  -4.1362
 C15  H1C1  H  HCH2  0   0.322   1.6722  -8.2980  -3.9729
 C15  H1C2  H  HCH2  0   0.320   1.2111  -8.3946  -5.6835
 C15  H2C1  H  HCH2  0   0.289   1.8995  -5.7872  -4.2221
 C15  H2C2  H  HCH2  0   0.285   1.4888  -5.9465  -5.9327
 C15  H3C1  H  HCH2  0   0.314   3.4795  -7.4827  -6.2316
 C15  H3C2  H  HCH2  0   0.314   3.8721  -7.2649  -4.5256
 C15  H5C1  H  HCH3  0   0.215  -3.8383   3.1857  -3.4136
 C15  H5C2  H  HCH3  0   0.216  -3.6688   4.3497  -4.7232
 C15  H5C3  H  HCH3  0   0.226  -3.2191   4.8010  -3.0823
 C15  H6C1  H  HCH2  0   0.209  -1.3410   3.1586  -3.1186
 C15  H6C2  H  HCH2  0   0.210  -1.1690   4.3143  -4.4196
 C15  H7C1  H  HCH2  0   0.205  -2.3762   1.5255  -4.7232
 C15  H7C2  H  HCH2  0   0.206  -2.1592   2.6801  -6.0210
 C15  H8C1  H  HCH2  0   0.206   0.3228   2.6299  -5.6340
 C15  H8C2  H  HCH2  0   0.205   0.0896   1.4668  -4.3467
 C15  HCN1  H  HCH3  0   0.294   3.3047  -4.0804  -4.6628
 C15  HCN2  H  HCH3  0   0.306   4.4065  -5.0930  -3.7027
 C15  HCN3  H  HCH3  0   0.303   5.0565  -3.8774  -4.8140
 C15  HCN4  H  HCH3  0   0.300   5.7175  -6.8614  -6.6887
 C15  HCN5  H  HCH3  0   0.298   6.3657  -5.3217  -6.0791
 C15  HCN6  H  HCH3  0   0.301   5.9650  -6.6183  -4.9434
 C15  H9C1  H  HCH2  0   0.206  -0.9450  -0.1261  -6.0012
 C15  H9C2  H  HCH2  0   0.207  -0.6431   1.0308  -7.2799
 C15  H101  H  HCH2  0   0.206   1.4941  -0.2700  -5.5282
 C15  H102  H  HCH2  0   0.207   1.8219   0.9066  -6.7822
 C15  H111  H  HCH2  0   0.209   0.8929  -0.6292  -8.5018
 C15  H112  H  HCH2  0   0.208   0.4819  -1.7971  -7.2643
 C15  H121  H  HCH2  0   0.206   2.8764  -2.0338  -6.6603
 C15  H122  H  HCH2  0   0.215   3.3258  -0.8538  -7.8705
 C15  H131  H  HCH2  0   0.215   1.9367  -3.5092  -8.4727
 C15  H132  H  HCH2  0   0.236   2.3568  -2.3132  -9.6630
 C15  H141  H  HCH2  0   0.238   4.0243  -4.1082  -9.6420
 C15  H142  H  HCH2  0   0.242   4.7372  -2.5590  -9.2575
 C15  H151  H  HCH2  0   0.270   5.6850  -4.2809  -7.8561
 C15  H152  H  HCH2  0   0.255   4.8277  -3.1101  -6.8713
 C15  H161  H  HCH2  0   0.282   2.8173  -4.6544  -6.8678
 C15  H162  H  HCH2  0   0.307   3.7617  -5.8428  -7.7616
 C15  H3S   H  H     0   0.506  -1.3026  -9.3123  -4.9745

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
 C15  C1   C2    single  1.524  0.020  1.524
 C15  C1   S1    single  1.785  0.020  1.785
 C15  C1   H1C1  single  0.970  0.020  1.090
 C15  C1   H1C2  single  0.970  0.020  1.090
 C15  C2   C3    single  1.519  0.020  1.519
 C15  C2   H2C1  single  0.970  0.020  1.090
 C15  C2   H2C2  single  0.970  0.020  1.090
 C15  C3   N1    single  1.506  0.020  1.506
 C15  C3   H3C1  single  0.970  0.020  1.090
 C15  C3   H3C2  single  0.970  0.020  1.090
 C15  C5   C6    single  1.523  0.020  1.523
 C15  C5   H5C1  single  0.970  0.020  1.090
 C15  C5   H5C2  single  0.970  0.020  1.090
 C15  C5   H5C3  single  0.970  0.020  1.090
 C15  C6   C7    single  1.524  0.020  1.524
 C15  C6   H6C1  single  0.970  0.020  1.090
 C15  C6   H6C2  single  0.970  0.020  1.090
 C15  C7   C8    single  1.524  0.020  1.524
 C15  C7   H7C1  single  0.970  0.020  1.090
 C15  C7   H7C2  single  0.970  0.020  1.090
 C15  C8   C9    single  1.524  0.020  1.524
 C15  C8   H8C1  single  0.970  0.020  1.090
 C15  C8   H8C2  single  0.970  0.020  1.090
 C15  N1   C1N   single  1.490  0.020  1.490
 C15  N1   C2N   single  1.490  0.020  1.490
 C15  N1   C16   single  1.507  0.020  1.507
 C15  C1N  HCN1  single  0.970  0.020  1.090
 C15  C1N  HCN2  single  0.970  0.020  1.090
 C15  C1N  HCN3  single  0.970  0.020  1.090
 C15  C2N  HCN4  single  0.970  0.020  1.090
 C15  C2N  HCN5  single  0.970  0.020  1.090
 C15  C2N  HCN6  single  0.970  0.020  1.090
 C15  C9   C10   single  1.524  0.020  1.524
 C15  C9   H9C1  single  0.970  0.020  1.090
 C15  C9   H9C2  single  0.970  0.020  1.090
 C15  C10  C11   single  1.524  0.020  1.524
 C15  C10  H101  single  0.970  0.020  1.090
 C15  C10  H102  single  0.970  0.020  1.090
 C15  C11  C12   single  1.524  0.020  1.524
 C15  C11  H111  single  0.970  0.020  1.090
 C15  C11  H112  single  0.970  0.020  1.090
 C15  C12  C13   single  1.524  0.020  1.524
 C15  C12  H121  single  0.970  0.020  1.090
 C15  C12  H122  single  0.970  0.020  1.090
 C15  C13  C14   single  1.529  0.020  1.529
 C15  C13  H131  single  0.970  0.020  1.090
 C15  C13  H132  single  0.970  0.020  1.090
 C15  C14  C15   single  1.530  0.020  1.530
 C15  C14  H141  single  0.970  0.020  1.090
 C15  C14  H142  single  0.970  0.020  1.090
 C15  C15  C16   single  1.517  0.020  1.517
 C15  C15  H151  single  0.970  0.020  1.090
 C15  C15  H152  single  0.970  0.020  1.090
 C15  C16  H161  single  0.970  0.020  1.090
 C15  C16  H162  single  0.970  0.020  1.090
 C15  S1   O1S   double  1.450  0.020  1.450
 C15  S1   O2S   double  1.446  0.020  1.446
 C15  S1   O3S   single  1.598  0.020  1.598
 C15  O3S  H3S   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
 C15  H1C2  C1   H1C1  108.78  3.000
 C15  H1C2  C1   S1    107.41  3.000
 C15  H1C1  C1   S1    106.67  3.000
 C15  H1C2  C1   C2    111.31  3.000
 C15  H1C1  C1   C2    112.10  3.000
 C15  S1    C1   C2    110.35  3.000
 C15  H2C2  C2   H2C1  108.24  3.000
 C15  H2C2  C2   C3    111.48  3.000
 C15  H2C1  C2   C3    110.71  3.000
 C15  H2C2  C2   C1    108.90  3.000
 C15  H2C1  C2   C1    109.74  3.000
 C15  C3    C2   C1    107.75  3.000
 C15  H3C2  C3   H3C1  108.03  3.000
 C15  H3C2  C3   N1    106.31  3.000
 C15  H3C1  C3   N1    106.28  3.000
 C15  H3C2  C3   C2    109.89  3.000
 C15  H3C1  C3   C2    110.79  3.000
 C15  N1    C3   C2    115.20  3.000
 C15  H5C3  C5   H5C2  107.54  3.000
 C15  H5C3  C5   H5C1  107.63  3.000
 C15  H5C2  C5   H5C1  107.45  3.000
 C15  H5C3  C5   C6    111.62  3.000
 C15  H5C2  C5   C6    111.26  3.000
 C15  H5C1  C5   C6    111.13  3.000
 C15  H6C2  C6   H6C1  106.04  3.000
 C15  H6C2  C6   C7    109.29  3.000
 C15  H6C1  C6   C7    109.27  3.000
 C15  H6C2  C6   C5    109.55  3.000
 C15  H6C1  C6   C5    109.49  3.000
 C15  C7    C6   C5    112.96  3.000
 C15  H7C2  C7   H7C1  106.02  3.000
 C15  H7C2  C7   C8    109.50  3.000
 C15  H7C1  C7   C8    109.18  3.000
 C15  H7C2  C7   C6    109.29  3.000
 C15  H7C1  C7   C6    109.29  3.000
 C15  C8    C7   C6    113.30  3.000
 C15  H8C2  C8   H8C1  106.03  3.000
 C15  H8C2  C8   C9    109.26  3.000
 C15  H8C1  C8   C9    109.32  3.000
 C15  H8C2  C8   C7    109.16  3.000
 C15  H8C1  C8   C7    109.42  3.000
 C15  C9    C8   C7    113.39  3.000
 C15  C16   N1   C2N   110.51  3.000
 C15  C16   N1   C1N   110.67  3.000
 C15  C2N   N1   C1N   108.92  3.000
 C15  C16   N1   C3    109.30  3.000
 C15  C2N   N1   C3    106.91  3.000
 C15  C1N   N1   C3    110.47  3.000
 C15  HCN3  C1N  HCN2  109.23  3.000
 C15  HCN3  C1N  HCN1  109.20  3.000
 C15  HCN2  C1N  HCN1  109.80  3.000
 C15  HCN3  C1N  N1    109.53  3.000
 C15  HCN2  C1N  N1    109.08  3.000
 C15  HCN1  C1N  N1    109.99  3.000
 C15  HCN6  C2N  HCN5  109.12  3.000
 C15  HCN6  C2N  HCN4  109.90  3.000
 C15  HCN5  C2N  HCN4  109.89  3.000
 C15  HCN6  C2N  N1    108.78  3.000
 C15  HCN5  C2N  N1    109.88  3.000
 C15  HCN4  C2N  N1    109.26  3.000
 C15  H9C2  C9   H9C1  106.04  3.000
 C15  H9C2  C9   C10   109.51  3.000
 C15  H9C1  C9   C10   109.13  3.000
 C15  H9C2  C9   C8    109.39  3.000
 C15  H9C1  C9   C8    109.37  3.000
 C15  C10   C9   C8    113.15  3.000
 C15  H102  C10  H101  106.03  3.000
 C15  H102  C10  C11   109.28  3.000
 C15  H101  C10  C11   109.30  3.000
 C15  H102  C10  C9    109.46  3.000
 C15  H101  C10  C9    109.09  3.000
 C15  C11   C10  C9    113.40  3.000
 C15  H112  C11  H111  106.04  3.000
 C15  H112  C11  C12   109.12  3.000
 C15  H111  C11  C12   109.49  3.000
 C15  H112  C11  C10   109.46  3.000
 C15  H111  C11  C10   109.43  3.000
 C15  C12   C11  C10   113.05  3.000
 C15  H122  C12  H121  105.84  3.000
 C15  H122  C12  C13   109.28  3.000
 C15  H121  C12  C13   110.29  3.000
 C15  H122  C12  C11   109.69  3.000
 C15  H121  C12  C11   108.50  3.000
 C15  C13   C12  C11   112.99  3.000
 C15  H132  C13  H131  105.18  3.000
 C15  H132  C13  C14   107.91  3.000
 C15  H131  C13  C14   110.57  3.000
 C15  H132  C13  C12   109.08  3.000
 C15  H131  C13  C12   109.53  3.000
 C15  C14   C13  C12   114.16  3.000
 C15  H142  C14  H141  106.20  3.000
 C15  H142  C14  C15   107.54  3.000
 C15  H141  C14  C15   109.10  3.000
 C15  H142  C14  C13   108.99  3.000
 C15  H141  C14  C13   109.27  3.000
 C15  C15   C14  C13   115.34  3.000
 C15  H152  C15  H151  106.97  3.000
 C15  H152  C15  C16   111.04  3.000
 C15  H151  C15  C16   110.57  3.000
 C15  H152  C15  C14   109.56  3.000
 C15  H151  C15  C14   108.29  3.000
 C15  C16   C15  C14   110.32  3.000
 C15  H162  C16  H161  107.86  3.000
 C15  H162  C16  C15   110.31  3.000
 C15  H161  C16  C15   110.05  3.000
 C15  H162  C16  N1    106.59  3.000
 C15  H161  C16  N1    106.04  3.000
 C15  C15   C16  N1    115.63  3.000
 C15  O3S   S1   O2S   104.66  3.000
 C15  O3S   S1   O1S   109.96  3.000
 C15  O2S   S1   O1S   119.67  3.000
 C15  O3S   S1   C1    102.65  3.000
 C15  O2S   S1   C1    109.37  3.000
 C15  O1S   S1   C1    109.14  3.000
 C15  H3S   O3S  S1    112.39  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
 C15  Var_01  N1    C3   C2   C1    178.10  30.0  3
 C15  Var_02  O1S   S1   C1   C2     61.97  30.0  3
 C15  Var_03  C1N   N1   C3   C2     56.34  30.0  3
 C15  Var_04  S1    C1   C2   C3    176.99  30.0  1
 C15  Var_05  C15   C16  N1   C3   -174.51  30.0  3
 C15  Var_06  C8    C7   C6   C5   -178.28  30.0  3
 C15  Var_07  C9    C8   C7   C6   -179.59  30.0  3
 C15  Var_08  C10   C9   C8   C7   -177.29  30.0  3
 C15  Var_09  C11   C10  C9   C8   -178.93  30.0  3
 C15  Var_10  C14   C15  C16  N1   -176.31  30.0  1
 C15  Var_11  C12   C11  C10  C9   -176.75  30.0  3
 C15  Var_12  C13   C12  C11  C10  -178.42  30.0  3
 C15  Var_13  C14   C13  C12  C11   177.76  30.0  3
 C15  Var_14  C15   C14  C13  C12    56.02  30.0  3
 C15  Var_15  C16   C15  C14  C13    60.17  30.0  3
 C15  Var_16  HCN1  C1N  N1   C3    -72.80  30.0  3
 C15  Var_17  HCN4  C2N  N1   C3     62.37  30.0  3
 C15  Var_18  H5C1  C5   C6   C7     59.86  30.0  3

