# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 06:16:22 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: N,N,N-trimethylhexadecan-1-aminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC[N+](C)(C)C
#
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
 16A  16A  N,N,N-trimethylhexadecan-1-aminium  ligand  62  20  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_16A
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
 16A  C1    C  CH3   0  -0.662   11.7996  -0.4727  -0.0038
 16A  C2    C  CH2   0  -0.419   10.5510   0.3983   0.0218
 16A  C3    C  CH2   0  -0.406    9.2640  -0.4175  -0.0024
 16A  C4    C  CH2   0  -0.412    8.0034   0.4379   0.0203
 16A  C5    C  CH2   0  -0.411    6.7203  -0.3834  -0.0100
 16A  C6    C  CH2   0  -0.412    5.4571   0.4684   0.0155
 16A  C7    C  CH2   0  -0.412    4.1763  -0.3565  -0.0132
 16A  C8    C  CH2   0  -0.412    2.9108   0.4922   0.0058
 16A  C9    C  CH2   0  -0.412    1.6320  -0.3359  -0.0176
 16A  C10   C  CH2   0  -0.413    0.3651   0.5105  -0.0009
 16A  C11   C  CH2   0  -0.413   -0.9120  -0.3201  -0.0241
 16A  C12   C  CH2   0  -0.415   -2.1798   0.5248  -0.0074
 16A  C13   C  CH2   0  -0.416   -3.4538  -0.3102  -0.0293
 16A  C14   C  CH2   0  -0.417   -4.7197   0.5370  -0.0156
 16A  C15   C  CH2   0  -0.475   -5.9868  -0.3151  -0.0315
 16A  C16   C  CH2   0  -0.304   -7.2057   0.5863  -0.0209
 16A  N1    N  NT    1  -0.384   -8.5407  -0.1142  -0.0281
 16A  C17   C  CH3   0  -0.550   -8.7010  -0.9680   1.1798
 16A  C18   C  CH3   0  -0.546   -9.6025   0.9304  -0.0173
 16A  C19   C  CH3   0  -0.551   -8.7015  -0.9430  -1.2532
 16A  H11   H  HCH3  0   0.226   12.7111   0.1259   0.0132
 16A  H12   H  HCH3  0   0.215   11.8287  -1.1427   0.8578
 16A  H13   H  HCH3  0   0.215   11.8280  -1.0917  -0.9028
 16A  H21   H  HCH2  0   0.210   10.5618   1.0312   0.9150
 16A  H22   H  HCH2  0   0.210   10.5621   1.0816  -0.8332
 16A  H31   H  HCH2  0   0.205    9.2556  -1.0525  -0.8960
 16A  H32   H  HCH2  0   0.206    9.2537  -1.1019   0.8535
 16A  H41   H  HCH2  0   0.206    8.0092   1.0697   0.9159
 16A  H42   H  HCH2  0   0.206    8.0153   1.1244  -0.8338
 16A  H51   H  HCH2  0   0.206    6.7144  -1.0135  -0.9067
 16A  H52   H  HCH2  0   0.206    6.7101  -1.0717   0.8428
 16A  H61   H  HCH2  0   0.206    5.4628   1.0993   0.9116
 16A  H62   H  HCH2  0   0.206    5.4657   1.1558  -0.8380
 16A  H71   H  HCH2  0   0.206    4.1735  -0.9912  -0.9067
 16A  H72   H  HCH2  0   0.206    4.1664  -1.0405   0.8430
 16A  H81   H  HCH2  0   0.206    2.9145   1.1294   0.8975
 16A  H82   H  HCH2  0   0.206    2.9180   1.1736  -0.8525
 16A  H91   H  HCH2  0   0.206    1.6298  -0.9745  -0.9083
 16A  H92   H  HCH2  0   0.206    1.6247  -1.0158   0.8418
 16A  H101  H  HCH2  0   0.207    0.3669   1.1491   0.8898
 16A  H102  H  HCH2  0   0.207    0.3716   1.1904  -0.8603
 16A  H111  H  HCH2  0   0.207   -0.9133  -0.9589  -0.9145
 16A  H112  H  HCH2  0   0.208   -0.9181  -0.9997   0.8356
 16A  H121  H  HCH2  0   0.210   -2.1793   1.1632   0.8832
 16A  H122  H  HCH2  0   0.210   -2.1751   1.2038  -0.8674
 16A  H131  H  HCH2  0   0.214   -3.4547  -0.9496  -0.9187
 16A  H132  H  HCH2  0   0.214   -3.4602  -0.9863   0.8325
 16A  H141  H  HCH2  0   0.226   -4.7206   1.1770   0.8728
 16A  H142  H  HCH2  0   0.226   -4.7187   1.2083  -0.8804
 16A  H151  H  HCH2  0   0.252   -5.9763  -0.9484  -0.9214
 16A  H152  H  HCH2  0   0.252   -5.9793  -0.9754   0.8384
 16A  H161  H  HCH2  0   0.297   -7.2034   1.2187   0.8678
 16A  H162  H  HCH2  0   0.297   -7.2036   1.2380  -0.8955
 16A  H171  H  HCH3  0   0.294   -8.5471  -0.3604   2.0678
 16A  H172  H  HCH3  0   0.296   -9.7078  -1.3771   1.1884
 16A  H173  H  HCH3  0   0.296   -7.9846  -1.7830   1.1586
 16A  H181  H  HCH3  0   0.296   -9.4951   1.5568  -0.8986
 16A  H182  H  HCH3  0   0.293  -10.5761   0.4479  -0.0244
 16A  H183  H  HCH3  0   0.296   -9.4987   1.5361   0.8788
 16A  H191  H  HCH3  0   0.296   -7.9818  -1.7553  -1.2512
 16A  H192  H  HCH3  0   0.296   -9.7066  -1.3560  -1.2678
 16A  H193  H  HCH3  0   0.294   -8.5524  -0.3164  -2.1287

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
 16A  C1   C2    single  1.523  0.020  1.523
 16A  C1   H11   single  0.970  0.020  1.090
 16A  C1   H12   single  0.970  0.020  1.090
 16A  C1   H13   single  0.970  0.020  1.090
 16A  C2   C3    single  1.524  0.020  1.524
 16A  C2   H21   single  0.970  0.020  1.090
 16A  C2   H22   single  0.970  0.020  1.090
 16A  C3   C4    single  1.524  0.020  1.524
 16A  C3   H31   single  0.970  0.020  1.090
 16A  C3   H32   single  0.970  0.020  1.090
 16A  C4   C5    single  1.524  0.020  1.524
 16A  C4   H41   single  0.970  0.020  1.090
 16A  C4   H42   single  0.970  0.020  1.090
 16A  C5   C6    single  1.524  0.020  1.524
 16A  C5   H51   single  0.970  0.020  1.090
 16A  C5   H52   single  0.970  0.020  1.090
 16A  C6   C7    single  1.524  0.020  1.524
 16A  C6   H61   single  0.970  0.020  1.090
 16A  C6   H62   single  0.970  0.020  1.090
 16A  C7   C8    single  1.524  0.020  1.524
 16A  C7   H71   single  0.970  0.020  1.090
 16A  C7   H72   single  0.970  0.020  1.090
 16A  C8   C9    single  1.524  0.020  1.524
 16A  C8   H81   single  0.970  0.020  1.090
 16A  C8   H82   single  0.970  0.020  1.090
 16A  C9   C10   single  1.524  0.020  1.524
 16A  C9   H91   single  0.970  0.020  1.090
 16A  C9   H92   single  0.970  0.020  1.090
 16A  C10  C11   single  1.524  0.020  1.524
 16A  C10  H101  single  0.970  0.020  1.090
 16A  C10  H102  single  0.970  0.020  1.090
 16A  C11  C12   single  1.524  0.020  1.524
 16A  C11  H111  single  0.970  0.020  1.090
 16A  C11  H112  single  0.970  0.020  1.090
 16A  C12  C13   single  1.523  0.020  1.523
 16A  C12  H121  single  0.970  0.020  1.090
 16A  C12  H122  single  0.970  0.020  1.090
 16A  C13  C14   single  1.523  0.020  1.523
 16A  C13  H131  single  0.970  0.020  1.090
 16A  C13  H132  single  0.970  0.020  1.090
 16A  C14  C15   single  1.527  0.020  1.527
 16A  C14  H141  single  0.970  0.020  1.090
 16A  C14  H142  single  0.970  0.020  1.090
 16A  C15  C16   single  1.516  0.020  1.516
 16A  C15  H151  single  0.970  0.020  1.090
 16A  C15  H152  single  0.970  0.020  1.090
 16A  C16  N1    single  1.508  0.020  1.508
 16A  C16  H161  single  0.970  0.020  1.090
 16A  C16  H162  single  0.970  0.020  1.090
 16A  N1   C17   single  1.488  0.020  1.488
 16A  N1   C18   single  1.490  0.020  1.490
 16A  N1   C19   single  1.488  0.020  1.488
 16A  C17  H171  single  0.970  0.020  1.090
 16A  C17  H172  single  0.970  0.020  1.090
 16A  C17  H173  single  0.970  0.020  1.090
 16A  C18  H181  single  0.970  0.020  1.090
 16A  C18  H182  single  0.970  0.020  1.090
 16A  C18  H183  single  0.970  0.020  1.090
 16A  C19  H191  single  0.970  0.020  1.090
 16A  C19  H192  single  0.970  0.020  1.090
 16A  C19  H193  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
 16A  H13   C1   H12   107.53  3.000
 16A  H13   C1   H11   107.59  3.000
 16A  H12   C1   H11   107.59  3.000
 16A  H13   C1   C2    111.07  3.000
 16A  H12   C1   C2    111.08  3.000
 16A  H11   C1   C2    111.78  3.000
 16A  H22   C2   H21   106.04  3.000
 16A  H22   C2   C3    109.29  3.000
 16A  H21   C2   C3    109.32  3.000
 16A  H22   C2   C1    109.61  3.000
 16A  H21   C2   C1    109.66  3.000
 16A  C3    C2   C1    112.71  3.000
 16A  H32   C3   H31   105.95  3.000
 16A  H32   C3   C4    109.34  3.000
 16A  H31   C3   C4    109.33  3.000
 16A  H32   C3   C2    109.26  3.000
 16A  H31   C3   C2    109.24  3.000
 16A  C4    C3   C2    113.45  3.000
 16A  H42   C4   H41   106.00  3.000
 16A  H42   C4   C5    109.35  3.000
 16A  H41   C4   C5    109.36  3.000
 16A  H42   C4   C3    109.33  3.000
 16A  H41   C4   C3    109.36  3.000
 16A  C5    C4   C3    113.19  3.000
 16A  H52   C5   H51   105.99  3.000
 16A  H52   C5   C6    109.29  3.000
 16A  H51   C5   C6    109.30  3.000
 16A  H52   C5   C4    109.32  3.000
 16A  H51   C5   C4    109.31  3.000
 16A  C6    C5   C4    113.36  3.000
 16A  H62   C6   H61   106.00  3.000
 16A  H62   C6   C7    109.36  3.000
 16A  H61   C6   C7    109.36  3.000
 16A  H62   C6   C5    109.34  3.000
 16A  H61   C6   C5    109.33  3.000
 16A  C7    C6   C5    113.20  3.000
 16A  H72   C7   H71   105.99  3.000
 16A  H72   C7   C8    109.29  3.000
 16A  H71   C7   C8    109.31  3.000
 16A  H72   C7   C6    109.32  3.000
 16A  H71   C7   C6    109.33  3.000
 16A  C8    C7   C6    113.35  3.000
 16A  H82   C8   H81   106.01  3.000
 16A  H82   C8   C9    109.35  3.000
 16A  H81   C8   C9    109.35  3.000
 16A  H82   C8   C7    109.33  3.000
 16A  H81   C8   C7    109.34  3.000
 16A  C9    C8   C7    113.21  3.000
 16A  H92   C9   H91   106.01  3.000
 16A  H92   C9   C10   109.30  3.000
 16A  H91   C9   C10   109.32  3.000
 16A  H92   C9   C8    109.31  3.000
 16A  H91   C9   C8    109.32  3.000
 16A  C10   C9   C8    113.32  3.000
 16A  H102  C10  H101  106.01  3.000
 16A  H102  C10  C11   109.35  3.000
 16A  H101  C10  C11   109.35  3.000
 16A  H102  C10  C9    109.34  3.000
 16A  H101  C10  C9    109.34  3.000
 16A  C11   C10  C9    113.20  3.000
 16A  H112  C11  H111  106.02  3.000
 16A  H112  C11  C12   109.31  3.000
 16A  H111  C11  C12   109.34  3.000
 16A  H112  C11  C10   109.32  3.000
 16A  H111  C11  C10   109.34  3.000
 16A  C12   C11  C10   113.26  3.000
 16A  H122  C12  H121  106.08  3.000
 16A  H122  C12  C13   109.39  3.000
 16A  H121  C12  C13   109.35  3.000
 16A  H122  C12  C11   109.36  3.000
 16A  H121  C12  C11   109.36  3.000
 16A  C13   C12  C11   113.06  3.000
 16A  H132  C13  H131  106.17  3.000
 16A  H132  C13  C14   109.35  3.000
 16A  H131  C13  C14   109.35  3.000
 16A  H132  C13  C12   109.38  3.000
 16A  H131  C13  C12   109.41  3.000
 16A  C14   C13  C12   112.95  3.000
 16A  H142  C14  H141  106.41  3.000
 16A  H142  C14  C15   109.56  3.000
 16A  H141  C14  C15   109.51  3.000
 16A  H142  C14  C13   109.46  3.000
 16A  H141  C14  C13   109.45  3.000
 16A  C15   C14  C13   112.28  3.000
 16A  H152  C15  H151  107.36  3.000
 16A  H152  C15  C16   111.06  3.000
 16A  H151  C15  C16   110.99  3.000
 16A  H152  C15  C14   108.87  3.000
 16A  H151  C15  C14   108.91  3.000
 16A  C16   C15  C14   109.59  3.000
 16A  H162  C16  H161  107.87  3.000
 16A  H162  C16  N1    106.00  3.000
 16A  H161  C16  N1    105.97  3.000
 16A  H162  C16  C15   110.37  3.000
 16A  H161  C16  C15   110.41  3.000
 16A  N1    C16  C15   115.83  3.000
 16A  C19   N1   C18   108.63  3.000
 16A  C19   N1   C17   109.70  3.000
 16A  C18   N1   C17   108.65  3.000
 16A  C19   N1   C16   111.00  3.000
 16A  C18   N1   C16   107.78  3.000
 16A  C17   N1   C16   110.99  3.000
 16A  H173  C17  H172  109.21  3.000
 16A  H173  C17  H171  110.01  3.000
 16A  H172  C17  H171  109.58  3.000
 16A  H173  C17  N1    110.12  3.000
 16A  H172  C17  N1    108.80  3.000
 16A  H171  C17  N1    109.10  3.000
 16A  H183  C18  H182  109.78  3.000
 16A  H183  C18  H181  109.76  3.000
 16A  H182  C18  H181  109.83  3.000
 16A  H183  C18  N1    109.19  3.000
 16A  H182  C18  N1    109.10  3.000
 16A  H181  C18  N1    109.15  3.000
 16A  H193  C19  H192  109.59  3.000
 16A  H193  C19  H191  110.00  3.000
 16A  H192  C19  H191  109.20  3.000
 16A  H193  C19  N1    109.11  3.000
 16A  H192  C19  N1    108.83  3.000
 16A  H191  C19  N1    110.11  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
 16A  Var_01  C4    C3   C2   C1   -179.90  30.0  3
 16A  Var_02  C5    C4   C3   C2    179.76  30.0  3
 16A  Var_03  C6    C5   C4   C3    179.89  30.0  3
 16A  Var_04  C7    C6   C5   C4   -179.93  30.0  3
 16A  Var_05  C8    C7   C6   C5   -179.74  30.0  3
 16A  Var_06  C9    C8   C7   C6   -179.78  30.0  3
 16A  Var_07  C10   C9   C8   C7   -179.90  30.0  3
 16A  Var_08  C11   C10  C9   C8   -179.99  30.0  3
 16A  Var_09  C12   C11  C10  C9    180.00  30.0  3
 16A  Var_10  C13   C12  C11  C10  -179.95  30.0  3
 16A  Var_11  C14   C13  C12  C11  -179.88  30.0  3
 16A  Var_12  C15   C14  C13  C12  -179.75  30.0  3
 16A  Var_13  C16   C15  C14  C13  -179.83  30.0  3
 16A  Var_14  N1    C16  C15  C14  -179.72  30.0  3
 16A  Var_15  C17   N1   C16  C15    61.19  30.0  3
 16A  Var_16  H11   C1   C2   C3    179.95  30.0  3
 16A  Var_17  H171  C17  N1   C16    54.98  30.0  3
 16A  Var_18  H181  C18  N1   C16    59.86  30.0  3
 16A  Var_19  H191  C19  N1   C16    65.57  30.0  3

