# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 20 17:36:38 2020
#   Inital geometry file: a 149 line input string
#   Ligand name: N-decyl-N,N-dimethyldecan-1-aminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCC[N+](C)(C)CCCCCCCCCC
#
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
 10A  10A  N-decyl-N,N-dimethyldecan-1-aminium  ligand  71  23  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_10A
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
 10A  C1    C  CH3   0  -0.662   12.6107   0.4687   0.2597
 10A  C2    C  CH2   0  -0.419   11.2645   1.1723   0.1547
 10A  C3    C  CH2   0  -0.406   10.0916   0.1998   0.1405
 10A  C4    C  CH2   0  -0.412    8.7344   0.8853   0.0429
 10A  C5    C  CH2   0  -0.412    7.5709  -0.0978   0.0259
 10A  C6    C  CH2   0  -0.415    6.2063   0.5756  -0.0521
 10A  C7    C  CH2   0  -0.416    5.0567  -0.4234  -0.0665
 10A  C8    C  CH2   0  -0.415    3.6837   0.2349  -0.1152
 10A  C9    C  CH2   0  -0.481    2.5597  -0.7980  -0.1279
 10A  C10   C  CH2   0  -0.303    1.2127  -0.0997  -0.1355
 10A  N1    N  NT    1  -0.397    0.0004  -1.0011  -0.1430
 10A  C11   C  CH3   0  -0.560    0.0002  -1.8523  -1.3636
 10A  C12   C  CH3   0  -0.561   -0.0027  -1.8699   1.0653
 10A  C13   C  CH2   0  -0.303   -1.2089  -0.0950  -0.1382
 10A  C14   C  CH2   0  -0.482   -2.5575  -0.7898  -0.1273
 10A  C15   C  CH2   0  -0.415   -3.6800   0.2447  -0.1189
 10A  C16   C  CH2   0  -0.416   -5.0535  -0.4125  -0.0698
 10A  C17   C  CH2   0  -0.415   -6.2028   0.5868  -0.0555
 10A  C18   C  CH2   0  -0.412   -7.5672  -0.0871   0.0213
 10A  C19   C  CH2   0  -0.412   -8.7316   0.8953   0.0380
 10A  C20   C  CH2   0  -0.406  -10.0880   0.2081   0.1326
 10A  C21   C  CH2   0  -0.419  -11.2625   1.1788   0.1457
 10A  C22   C  CH3   0  -0.662  -12.6074   0.4725   0.2511
 10A  H11   H  HCH3  0   0.226   13.4385   1.1787   0.2661
 10A  H12   H  HCH3  0   0.215   12.6745  -0.1213   1.1763
 10A  H13   H  HCH3  0   0.215   12.7657  -0.2126  -0.5795
 10A  H21   H  HCH2  0   0.210   11.1476   1.8667   0.9925
 10A  H22   H  HCH2  0   0.210   11.2383   1.7854  -0.7516
 10A  H31   H  HCH2  0   0.206   10.2089  -0.4949  -0.6990
 10A  H32   H  HCH2  0   0.206   10.1223  -0.4165   1.0464
 10A  H41   H  HCH2  0   0.206    8.6148   1.5757   0.8853
 10A  H42   H  HCH2  0   0.207    8.7021   1.5036  -0.8613
 10A  H51   H  HCH2  0   0.208    7.6873  -0.7808  -0.8232
 10A  H52   H  HCH2  0   0.207    7.6137  -0.7237   0.9244
 10A  H61   H  HCH2  0   0.209    6.0873   1.2552   0.7990
 10A  H62   H  HCH2  0   0.210    6.1574   1.2020  -0.9498
 10A  H71   H  HCH2  0   0.214    5.1687  -1.0930  -0.9261
 10A  H72   H  HCH2  0   0.214    5.1198  -1.0599   0.8229
 10A  H81   H  HCH2  0   0.225    3.5653   0.8964   0.7490
 10A  H82   H  HCH2  0   0.226    3.6099   0.8705  -1.0032
 10A  H91   H  HCH2  0   0.252    2.6769  -1.4354  -1.0066
 10A  H92   H  HCH2  0   0.251    2.6629  -1.4382   0.7504
 10A  H101  H  HCH2  0   0.297    1.1115   0.5333   0.7469
 10A  H102  H  HCH2  0   0.297    1.1203   0.5363  -1.0165
 10A  H111  H  HCH3  0   0.297    0.8807  -2.4863  -1.3633
 10A  H112  H  HCH3  0   0.299   -0.8831  -2.4825  -1.3660
 10A  H113  H  HCH3  0   0.293    0.0032  -1.2142  -2.2439
 10A  H121  H  HCH3  0   0.293   -0.0000  -1.2444   1.9548
 10A  H122  H  HCH3  0   0.299   -0.8867  -2.4989   1.0579
 10A  H123  H  HCH3  0   0.298    0.8768  -2.5050   1.0568
 10A  H131  H  HCH2  0   0.297   -1.1056   0.5401   0.7425
 10A  H132  H  HCH2  0   0.297   -1.1141   0.5390  -1.0209
 10A  H141  H  HCH2  0   0.253   -2.6755  -1.4311  -1.0031
 10A  H142  H  HCH2  0   0.252   -2.6613  -1.4254   0.7541
 10A  H151  H  HCH2  0   0.225   -3.5617   0.9080   0.7439
 10A  H152  H  HCH2  0   0.226   -3.6045   0.8787  -1.0081
 10A  H161  H  HCH2  0   0.214   -5.1657  -1.0823  -0.9293
 10A  H162  H  HCH2  0   0.214   -5.1167  -1.0486   0.8197
 10A  H171  H  HCH2  0   0.209   -6.0842   1.2653   0.7965
 10A  H172  H  HCH2  0   0.210   -6.1535   1.2140  -0.9525
 10A  H181  H  HCH2  0   0.208   -7.6824  -0.7701  -0.8277
 10A  H182  H  HCH2  0   0.207   -7.6107  -0.7137   0.9193
 10A  H191  H  HCH2  0   0.206   -8.6132   1.5841   0.8821
 10A  H192  H  HCH2  0   0.207   -8.6983   1.5150  -0.8652
 10A  H201  H  HCH2  0   0.206  -10.2033  -0.4864  -0.7072
 10A  H202  H  HCH2  0   0.205  -10.1194  -0.4081   1.0387
 10A  H211  H  HCH2  0   0.210  -11.1470   1.8740   0.9831
 10A  H212  H  HCH2  0   0.210  -11.2372   1.7903  -0.7616
 10A  H221  H  HCH3  0   0.226  -13.4368   1.1806   0.2544
 10A  H222  H  HCH3  0   0.215  -12.7599  -0.2113  -0.5865
 10A  H223  H  HCH3  0   0.215  -12.6704  -0.1160   1.1689

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
 10A  C1   C2    single  1.523  0.020  1.523
 10A  C1   H11   single  0.970  0.020  1.090
 10A  C1   H12   single  0.970  0.020  1.090
 10A  C1   H13   single  0.970  0.020  1.090
 10A  C2   C3    single  1.524  0.020  1.524
 10A  C2   H21   single  0.970  0.020  1.090
 10A  C2   H22   single  0.970  0.020  1.090
 10A  C3   C4    single  1.524  0.020  1.524
 10A  C3   H31   single  0.970  0.020  1.090
 10A  C3   H32   single  0.970  0.020  1.090
 10A  C4   C5    single  1.523  0.020  1.523
 10A  C4   H41   single  0.970  0.020  1.090
 10A  C4   H42   single  0.970  0.020  1.090
 10A  C5   C6    single  1.524  0.020  1.524
 10A  C5   H51   single  0.970  0.020  1.090
 10A  C5   H52   single  0.970  0.020  1.090
 10A  C6   C7    single  1.523  0.020  1.523
 10A  C6   H61   single  0.970  0.020  1.090
 10A  C6   H62   single  0.970  0.020  1.090
 10A  C7   C8    single  1.523  0.020  1.523
 10A  C7   H71   single  0.970  0.020  1.090
 10A  C7   H72   single  0.970  0.020  1.090
 10A  C8   C9    single  1.527  0.020  1.527
 10A  C8   H81   single  0.970  0.020  1.090
 10A  C8   H82   single  0.970  0.020  1.090
 10A  C9   C10   single  1.517  0.020  1.517
 10A  C9   H91   single  0.970  0.020  1.090
 10A  C9   H92   single  0.970  0.020  1.090
 10A  C10  N1    single  1.511  0.020  1.511
 10A  C10  H101  single  0.970  0.020  1.090
 10A  C10  H102  single  0.970  0.020  1.090
 10A  N1   C11   single  1.488  0.020  1.488
 10A  N1   C12   single  1.488  0.020  1.488
 10A  N1   C13   single  1.511  0.020  1.511
 10A  C11  H111  single  0.970  0.020  1.090
 10A  C11  H112  single  0.970  0.020  1.090
 10A  C11  H113  single  0.970  0.020  1.090
 10A  C12  H121  single  0.970  0.020  1.090
 10A  C12  H122  single  0.970  0.020  1.090
 10A  C12  H123  single  0.970  0.020  1.090
 10A  C13  C14   single  1.517  0.020  1.517
 10A  C13  H131  single  0.970  0.020  1.090
 10A  C13  H132  single  0.970  0.020  1.090
 10A  C14  C15   single  1.527  0.020  1.527
 10A  C14  H141  single  0.970  0.020  1.090
 10A  C14  H142  single  0.970  0.020  1.090
 10A  C15  C16   single  1.523  0.020  1.523
 10A  C15  H151  single  0.970  0.020  1.090
 10A  C15  H152  single  0.970  0.020  1.090
 10A  C16  C17   single  1.523  0.020  1.523
 10A  C16  H161  single  0.970  0.020  1.090
 10A  C16  H162  single  0.970  0.020  1.090
 10A  C17  C18   single  1.524  0.020  1.524
 10A  C17  H171  single  0.970  0.020  1.090
 10A  C17  H172  single  0.970  0.020  1.090
 10A  C18  C19   single  1.524  0.020  1.524
 10A  C18  H181  single  0.970  0.020  1.090
 10A  C18  H182  single  0.970  0.020  1.090
 10A  C19  C20   single  1.524  0.020  1.524
 10A  C19  H191  single  0.970  0.020  1.090
 10A  C19  H192  single  0.970  0.020  1.090
 10A  C20  C21   single  1.524  0.020  1.524
 10A  C20  H201  single  0.970  0.020  1.090
 10A  C20  H202  single  0.970  0.020  1.090
 10A  C21  C22   single  1.523  0.020  1.523
 10A  C21  H211  single  0.970  0.020  1.090
 10A  C21  H212  single  0.970  0.020  1.090
 10A  C22  H221  single  0.970  0.020  1.090
 10A  C22  H222  single  0.970  0.020  1.090
 10A  C22  H223  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
 10A  H13   C1   H12   107.44  3.000
 10A  H13   C1   H11   107.64  3.000
 10A  H12   C1   H11   107.61  3.000
 10A  H13   C1   C2    111.15  3.000
 10A  H12   C1   C2    111.05  3.000
 10A  H11   C1   C2    111.76  3.000
 10A  H22   C2   H21   106.02  3.000
 10A  H22   C2   C3    109.35  3.000
 10A  H21   C2   C3    109.26  3.000
 10A  H22   C2   C1    109.70  3.000
 10A  H21   C2   C1    109.57  3.000
 10A  C3    C2   C1    112.73  3.000
 10A  H32   C3   H31   105.88  3.000
 10A  H32   C3   C4    109.32  3.000
 10A  H31   C3   C4    109.36  3.000
 10A  H32   C3   C2    109.24  3.000
 10A  H31   C3   C2    109.23  3.000
 10A  C4    C3   C2    113.52  3.000
 10A  H42   C4   H41   106.00  3.000
 10A  H42   C4   C5    109.41  3.000
 10A  H41   C4   C5    109.38  3.000
 10A  H42   C4   C3    109.45  3.000
 10A  H41   C4   C3    109.36  3.000
 10A  C5    C4   C3    113.00  3.000
 10A  H52   C5   H51   105.97  3.000
 10A  H52   C5   C6    109.23  3.000
 10A  H51   C5   C6    109.32  3.000
 10A  H52   C5   C4    109.24  3.000
 10A  H51   C5   C4    109.25  3.000
 10A  C6    C5   C4    113.54  3.000
 10A  H62   C6   H61   106.08  3.000
 10A  H62   C6   C7    109.48  3.000
 10A  H61   C6   C7    109.41  3.000
 10A  H62   C6   C5    109.55  3.000
 10A  H61   C6   C5    109.37  3.000
 10A  C7    C6   C5    112.74  3.000
 10A  H72   C7   H71   106.02  3.000
 10A  H72   C7   C8    109.20  3.000
 10A  H71   C7   C8    109.34  3.000
 10A  H72   C7   C6    109.26  3.000
 10A  H71   C7   C6    109.35  3.000
 10A  C8    C7   C6    113.40  3.000
 10A  H82   C8   H81   106.39  3.000
 10A  H82   C8   C9    109.66  3.000
 10A  H81   C8   C9    109.62  3.000
 10A  H82   C8   C7    109.73  3.000
 10A  H81   C8   C7    109.48  3.000
 10A  C9    C8   C7    111.81  3.000
 10A  H92   C9   H91   107.15  3.000
 10A  H92   C9   C10   110.96  3.000
 10A  H91   C9   C10   111.10  3.000
 10A  H92   C9   C8    108.69  3.000
 10A  H91   C9   C8    108.83  3.000
 10A  C10   C9   C8    110.02  3.000
 10A  H102  C10  H101  107.89  3.000
 10A  H102  C10  N1    106.02  3.000
 10A  H101  C10  N1    106.01  3.000
 10A  H102  C10  C9    110.34  3.000
 10A  H101  C10  C9    110.21  3.000
 10A  N1    C10  C9    115.97  3.000
 10A  C13   N1   C12   110.23  3.000
 10A  C13   N1   C11   110.21  3.000
 10A  C12   N1   C11   109.39  3.000
 10A  C13   N1   C10   106.53  3.000
 10A  C12   N1   C10   110.24  3.000
 10A  C11   N1   C10   110.21  3.000
 10A  H113  C11  H112  109.96  3.000
 10A  H113  C11  H111  109.93  3.000
 10A  H112  C11  H111  108.74  3.000
 10A  H113  C11  N1    109.17  3.000
 10A  H112  C11  N1    109.52  3.000
 10A  H111  C11  N1    109.50  3.000
 10A  H123  C12  H122  108.73  3.000
 10A  H123  C12  H121  109.95  3.000
 10A  H122  C12  H121  109.94  3.000
 10A  H123  C12  N1    109.49  3.000
 10A  H122  C12  N1    109.55  3.000
 10A  H121  C12  N1    109.17  3.000
 10A  H132  C13  H131  107.86  3.000
 10A  H132  C13  C14   110.43  3.000
 10A  H131  C13  C14   110.19  3.000
 10A  H132  C13  N1    106.04  3.000
 10A  H131  C13  N1    106.02  3.000
 10A  C14   C13  N1    115.90  3.000
 10A  H142  C14  H141  107.18  3.000
 10A  H142  C14  C15   108.67  3.000
 10A  H141  C14  C15   108.85  3.000
 10A  H142  C14  C13   110.91  3.000
 10A  H141  C14  C13   111.06  3.000
 10A  C15   C14  C13   110.08  3.000
 10A  H152  C15  H151  106.37  3.000
 10A  H152  C15  C16   109.77  3.000
 10A  H151  C15  C16   109.48  3.000
 10A  H152  C15  C14   109.71  3.000
 10A  H151  C15  C14   109.60  3.000
 10A  C16   C15  C14   111.76  3.000
 10A  H162  C16  H161  106.03  3.000
 10A  H162  C16  C17   109.26  3.000
 10A  H161  C16  C17   109.35  3.000
 10A  H162  C16  C15   109.19  3.000
 10A  H161  C16  C15   109.32  3.000
 10A  C17   C16  C15   113.43  3.000
 10A  H172  C17  H171  106.10  3.000
 10A  H172  C17  C18   109.55  3.000
 10A  H171  C17  C18   109.37  3.000
 10A  H172  C17  C16   109.51  3.000
 10A  H171  C17  C16   109.39  3.000
 10A  C18   C17  C16   112.71  3.000
 10A  H182  C18  H181  105.92  3.000
 10A  H182  C18  C19   109.23  3.000
 10A  H181  C18  C19   109.27  3.000
 10A  H182  C18  C17   109.25  3.000
 10A  H181  C18  C17   109.32  3.000
 10A  C19   C18  C17   113.56  3.000
 10A  H192  C19  H191  106.03  3.000
 10A  H192  C19  C20   109.47  3.000
 10A  H191  C19  C20   109.38  3.000
 10A  H192  C19  C18   109.41  3.000
 10A  H191  C19  C18   109.34  3.000
 10A  C20   C19  C18   112.97  3.000
 10A  H202  C20  H201  105.91  3.000
 10A  H202  C20  C21   109.20  3.000
 10A  H201  C20  C21   109.22  3.000
 10A  H202  C20  C19   109.29  3.000
 10A  H201  C20  C19   109.39  3.000
 10A  C21   C20  C19   113.54  3.000
 10A  H212  C21  H211  106.08  3.000
 10A  H212  C21  C22   109.69  3.000
 10A  H211  C21  C22   109.57  3.000
 10A  H212  C21  C20   109.32  3.000
 10A  H211  C21  C20   109.26  3.000
 10A  C22   C21  C20   112.69  3.000
 10A  H223  C22  H222  107.40  3.000
 10A  H223  C22  H221  107.66  3.000
 10A  H222  C22  H221  107.62  3.000
 10A  H223  C22  C21   111.05  3.000
 10A  H222  C22  C21   111.15  3.000
 10A  H221  C22  C21   111.76  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
 10A  Var_01  C4    C3   C2   C1    179.71  30.0  3
 10A  Var_02  C5    C4   C3   C2    179.85  30.0  3
 10A  Var_03  C6    C5   C4   C3    179.20  30.0  3
 10A  Var_04  C7    C6   C5   C4   -179.94  30.0  3
 10A  Var_05  C8    C7   C6   C5    178.80  30.0  3
 10A  Var_06  C9    C8   C7   C6   -179.98  30.0  3
 10A  Var_07  C10   C9   C8   C7    178.35  30.0  3
 10A  Var_08  N1    C10  C9   C8   -179.77  30.0  3
 10A  Var_09  C11   N1   C10  C9    -60.90  30.0  3
 10A  Var_10  C14   C13  N1   C10  -179.28  30.0  3
 10A  Var_11  C15   C14  C13  N1    179.82  30.0  3
 10A  Var_12  C16   C15  C14  C13  -178.46  30.0  3
 10A  Var_13  C17   C16  C15  C14   179.82  30.0  3
 10A  Var_14  C18   C17  C16  C15  -178.87  30.0  3
 10A  Var_15  C19   C18  C17  C16   179.95  30.0  3
 10A  Var_16  C20   C19  C18  C17  -179.28  30.0  3
 10A  Var_17  C21   C20  C19  C18  -179.81  30.0  3
 10A  Var_18  C22   C21  C20  C19  -179.57  30.0  3
 10A  Var_19  H11   C1   C2   C3    179.86  30.0  3
 10A  Var_20  H111  C11  N1   C10    61.80  30.0  3
 10A  Var_21  H121  C12  N1   C10    58.52  30.0  3
 10A  Var_22  H221  C22  C21  C20  -179.73  30.0  3

