# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 22:26:38 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: N,N,N,N',N',N'-hexamethyldecane-1,10-diaminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[N+](C)(C)CCCCCCCCCC[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
 DME  DME  N,N,N,N',N',N'-hexamethyldecane-1,10-diaminium  ligand  56  18  .  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_DME
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
 DME  N1    N  NT    1  -0.384  -7.0025   0.0804  -0.0126
 DME  C2    C  CH2   0  -0.304  -5.6578  -0.6021  -0.0131
 DME  C3    C  CH2   0  -0.477  -4.4531   0.3182  -0.0188
 DME  C4    C  CH2   0  -0.417  -3.1709  -0.5109  -0.0101
 DME  C5    C  CH2   0  -0.416  -1.9223   0.3622  -0.0170
 DME  C6    C  CH2   0  -0.416  -0.6313  -0.4457  -0.0063
 DME  C7    C  CH2   0  -0.415   0.6171   0.4279  -0.0089
 DME  C8    C  CH2   0  -0.416   1.9103  -0.3770  -0.0014
 DME  C9    C  CH2   0  -0.417   3.1542   0.5028  -0.0018
 DME  C10   C  CH2   0  -0.475   4.4430  -0.3158   0.0022
 DME  C11   C  CH2   0  -0.304   5.6377   0.6179   0.0024
 DME  N12   N  NT    1  -0.384   6.9911  -0.0462  -0.0002
 DME  C13   C  CH3   0  -0.550  -7.1733   0.9215  -1.2281
 DME  C14   C  CH3   0  -0.550  -7.1746   0.9188   1.2045
 DME  C15   C  CH3   0  -0.546  -8.0508  -0.9773  -0.0137
 DME  C16   C  CH3   0  -0.550   7.1699  -0.8876  -1.2141
 DME  C17   C  CH3   0  -0.546   8.0241   1.0267  -0.0072
 DME  C18   C  CH3   0  -0.550   7.1787  -0.8790   1.2184
 DME  H21   H  HCH2  0   0.296  -5.6443  -1.2421   0.8703
 DME  H22   H  HCH2  0   0.296  -5.6477  -1.2469  -0.8932
 DME  H31   H  HCH2  0   0.253  -4.4542   0.9578  -0.9043
 DME  H32   H  HCH2  0   0.253  -4.4562   0.9726   0.8558
 DME  H41   H  HCH2  0   0.226  -3.1584  -1.1580   0.8728
 DME  H42   H  HCH2  0   0.226  -3.1569  -1.1747  -0.8805
 DME  H51   H  HCH2  0   0.215  -1.9388   1.0108  -0.8996
 DME  H52   H  HCH2  0   0.215  -1.9420   1.0289   0.8520
 DME  H61   H  HCH2  0   0.211  -0.6170  -1.0976   0.8745
 DME  H62   H  HCH2  0   0.211  -0.6109  -1.1106  -0.8768
 DME  H71   H  HCH2  0   0.211   0.6011   1.0808  -0.8887
 DME  H72   H  HCH2  0   0.211   0.5974   1.0919   0.8624
 DME  H81   H  HCH2  0   0.215   1.9281  -1.0311   0.8770
 DME  H82   H  HCH2  0   0.215   1.9334  -1.0378  -0.8748
 DME  H91   H  HCH2  0   0.226   3.1377   1.1559  -0.8802
 DME  H92   H  HCH2  0   0.226   3.1353   1.1609   0.8729
 DME  H101  H  HCH2  0   0.252   4.4500  -0.9616   0.8830
 DME  H102  H  HCH2  0   0.252   4.4529  -0.9635  -0.8771
 DME  H111  H  HCH2  0   0.297   5.6172   1.2611  -0.8784
 DME  H112  H  HCH2  0   0.297   5.6189   1.2591   0.8845
 DME  H131  H  HCH3  0   0.296  -6.4681   1.7463  -1.2129
 DME  H132  H  HCH3  0   0.294  -7.0092   0.3091  -2.1109
 DME  H133  H  HCH3  0   0.296  -8.1854   1.3166  -1.2417
 DME  H141  H  HCH3  0   0.296  -8.1834   1.3227   1.2118
 DME  H142  H  HCH3  0   0.294  -7.0237   0.3015   2.0863
 DME  H143  H  HCH3  0   0.296  -6.4620   1.7374   1.1979
 DME  H151  H  HCH3  0   0.295  -7.9422  -1.5876  -0.9060
 DME  H152  H  HCH3  0   0.295  -7.9340  -1.5970   0.8711
 DME  H153  H  HCH3  0   0.294  -9.0305  -0.5075  -0.0066
 DME  H161  H  HCH3  0   0.294   6.9959  -0.2794  -2.0979
 DME  H162  H  HCH3  0   0.296   8.1870  -1.2696  -1.2296
 DME  H163  H  HCH3  0   0.295   6.4753  -1.7215  -1.1950
 DME  H171  H  HCH3  0   0.296   7.9029   1.6440   0.8789
 DME  H172  H  HCH3  0   0.294   9.0106   0.5708  -0.0065
 DME  H173  H  HCH3  0   0.296   7.9006   1.6358  -0.8986
 DME  H181  H  HCH3  0   0.296   6.4755  -1.7056   1.2168
 DME  H182  H  HCH3  0   0.296   8.1920  -1.2716   1.2226
 DME  H183  H  HCH3  0   0.294   7.0245  -0.2613   2.0993

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
 DME  N1   C2    single  1.508  0.020  1.508
 DME  N1   C13   single  1.488  0.020  1.488
 DME  N1   C14   single  1.488  0.020  1.488
 DME  N1   C15   single  1.489  0.020  1.489
 DME  C2   C3    single  1.516  0.020  1.516
 DME  C2   H21   single  0.970  0.020  1.090
 DME  C2   H22   single  0.970  0.020  1.090
 DME  C3   C4    single  1.527  0.020  1.527
 DME  C3   H31   single  0.970  0.020  1.090
 DME  C3   H32   single  0.970  0.020  1.090
 DME  C4   C5    single  1.524  0.020  1.524
 DME  C4   H41   single  0.970  0.020  1.090
 DME  C4   H42   single  0.970  0.020  1.090
 DME  C5   C6    single  1.523  0.020  1.523
 DME  C5   H51   single  0.970  0.020  1.090
 DME  C5   H52   single  0.970  0.020  1.090
 DME  C6   C7    single  1.524  0.020  1.524
 DME  C6   H61   single  0.970  0.020  1.090
 DME  C6   H62   single  0.970  0.020  1.090
 DME  C7   C8    single  1.523  0.020  1.523
 DME  C7   H71   single  0.970  0.020  1.090
 DME  C7   H72   single  0.970  0.020  1.090
 DME  C8   C9    single  1.524  0.020  1.524
 DME  C8   H81   single  0.970  0.020  1.090
 DME  C8   H82   single  0.970  0.020  1.090
 DME  C9   C10   single  1.527  0.020  1.527
 DME  C9   H91   single  0.970  0.020  1.090
 DME  C9   H92   single  0.970  0.020  1.090
 DME  C10  C11   single  1.516  0.020  1.516
 DME  C10  H101  single  0.970  0.020  1.090
 DME  C10  H102  single  0.970  0.020  1.090
 DME  C11  N12   single  1.508  0.020  1.508
 DME  C11  H111  single  0.970  0.020  1.090
 DME  C11  H112  single  0.970  0.020  1.090
 DME  N12  C16   single  1.488  0.020  1.488
 DME  N12  C17   single  1.489  0.020  1.489
 DME  N12  C18   single  1.488  0.020  1.488
 DME  C13  H131  single  0.970  0.020  1.090
 DME  C13  H132  single  0.970  0.020  1.090
 DME  C13  H133  single  0.970  0.020  1.090
 DME  C14  H141  single  0.970  0.020  1.090
 DME  C14  H142  single  0.970  0.020  1.090
 DME  C14  H143  single  0.970  0.020  1.090
 DME  C15  H151  single  0.970  0.020  1.090
 DME  C15  H152  single  0.970  0.020  1.090
 DME  C15  H153  single  0.970  0.020  1.090
 DME  C16  H161  single  0.970  0.020  1.090
 DME  C16  H162  single  0.970  0.020  1.090
 DME  C16  H163  single  0.970  0.020  1.090
 DME  C17  H171  single  0.970  0.020  1.090
 DME  C17  H172  single  0.970  0.020  1.090
 DME  C17  H173  single  0.970  0.020  1.090
 DME  C18  H181  single  0.970  0.020  1.090
 DME  C18  H182  single  0.970  0.020  1.090
 DME  C18  H183  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
 DME  C15   N1   C14   108.62  3.000
 DME  C15   N1   C13   108.67  3.000
 DME  C14   N1   C13   109.66  3.000
 DME  C15   N1   C2    107.83  3.000
 DME  C14   N1   C2    111.01  3.000
 DME  C13   N1   C2    110.98  3.000
 DME  H22   C2   H21   107.84  3.000
 DME  H22   C2   C3    110.39  3.000
 DME  H21   C2   C3    110.45  3.000
 DME  H22   C2   N1    106.02  3.000
 DME  H21   C2   N1    106.04  3.000
 DME  C3    C2   N1    115.71  3.000
 DME  H32   C3   H31   107.36  3.000
 DME  H32   C3   C4    108.85  3.000
 DME  H31   C3   C4    108.87  3.000
 DME  H32   C3   C2    111.01  3.000
 DME  H31   C3   C2    110.96  3.000
 DME  C4    C3   C2    109.73  3.000
 DME  H42   C4   H41   106.42  3.000
 DME  H42   C4   C5    109.47  3.000
 DME  H41   C4   C5    109.45  3.000
 DME  H42   C4   C3    109.61  3.000
 DME  H41   C4   C3    109.58  3.000
 DME  C5    C4   C3    112.15  3.000
 DME  H52   C5   H51   106.17  3.000
 DME  H52   C5   C6    109.42  3.000
 DME  H51   C5   C6    109.42  3.000
 DME  H52   C5   C4    109.30  3.000
 DME  H51   C5   C4    109.31  3.000
 DME  C6    C5   C4    113.00  3.000
 DME  H62   C6   H61   106.10  3.000
 DME  H62   C6   C7    109.35  3.000
 DME  H61   C6   C7    109.38  3.000
 DME  H62   C6   C5    109.39  3.000
 DME  H61   C6   C5    109.41  3.000
 DME  C7    C6   C5    112.97  3.000
 DME  H72   C7   H71   106.09  3.000
 DME  H72   C7   C8    109.36  3.000
 DME  H71   C7   C8    109.34  3.000
 DME  H72   C7   C6    109.36  3.000
 DME  H71   C7   C6    109.34  3.000
 DME  C8    C7   C6    113.12  3.000
 DME  H82   C8   H81   106.19  3.000
 DME  H82   C8   C9    109.33  3.000
 DME  H81   C8   C9    109.38  3.000
 DME  H82   C8   C7    109.43  3.000
 DME  H81   C8   C7    109.46  3.000
 DME  C9    C8   C7    112.83  3.000
 DME  H92   C9   H91   106.39  3.000
 DME  H92   C9   C10   109.56  3.000
 DME  H91   C9   C10   109.56  3.000
 DME  H92   C9   C8    109.44  3.000
 DME  H91   C9   C8    109.41  3.000
 DME  C10   C9   C8    112.31  3.000
 DME  H102  C10  H101  107.37  3.000
 DME  H102  C10  C11   110.99  3.000
 DME  H101  C10  C11   111.04  3.000
 DME  H102  C10  C9    108.87  3.000
 DME  H101  C10  C9    108.94  3.000
 DME  C11   C10  C9    109.57  3.000
 DME  H112  C11  H111  107.82  3.000
 DME  H112  C11  N12   106.01  3.000
 DME  H111  C11  N12   105.98  3.000
 DME  H112  C11  C10   110.39  3.000
 DME  H111  C11  C10   110.38  3.000
 DME  N12   C11  C10   115.85  3.000
 DME  C18   N12  C17   108.64  3.000
 DME  C18   N12  C16   109.67  3.000
 DME  C17   N12  C16   108.68  3.000
 DME  C18   N12  C11   111.00  3.000
 DME  C17   N12  C11   107.78  3.000
 DME  C16   N12  C11   111.00  3.000
 DME  H133  C13  H132  109.59  3.000
 DME  H133  C13  H131  109.21  3.000
 DME  H132  C13  H131  109.97  3.000
 DME  H133  C13  N1    108.83  3.000
 DME  H132  C13  N1    109.13  3.000
 DME  H131  C13  N1    110.09  3.000
 DME  H143  C14  H142  110.01  3.000
 DME  H143  C14  H141  109.22  3.000
 DME  H142  C14  H141  109.54  3.000
 DME  H143  C14  N1    110.12  3.000
 DME  H142  C14  N1    109.12  3.000
 DME  H141  C14  N1    108.81  3.000
 DME  H153  C15  H152  109.77  3.000
 DME  H153  C15  H151  109.78  3.000
 DME  H152  C15  H151  109.74  3.000
 DME  H153  C15  N1    109.12  3.000
 DME  H152  C15  N1    109.20  3.000
 DME  H151  C15  N1    109.22  3.000
 DME  H163  C16  H162  109.22  3.000
 DME  H163  C16  H161  109.99  3.000
 DME  H162  C16  H161  109.57  3.000
 DME  H163  C16  N12   110.07  3.000
 DME  H162  C16  N12   108.84  3.000
 DME  H161  C16  N12   109.13  3.000
 DME  H173  C17  H172  109.81  3.000
 DME  H173  C17  H171  109.74  3.000
 DME  H172  C17  H171  109.82  3.000
 DME  H173  C17  N12   109.19  3.000
 DME  H172  C17  N12   109.11  3.000
 DME  H171  C17  N12   109.15  3.000
 DME  H183  C18  H182  109.54  3.000
 DME  H183  C18  H181  110.01  3.000
 DME  H182  C18  H181  109.21  3.000
 DME  H183  C18  N12   109.14  3.000
 DME  H182  C18  N12   108.84  3.000
 DME  H181  C18  N12   110.09  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
 DME  Var_01  C4    C3   C2   N1    179.66  30.0  3
 DME  Var_02  C5    C4   C3   C2    179.93  30.0  3
 DME  Var_03  C13   N1   C2   C3     60.81  30.0  3
 DME  Var_04  C6    C5   C4   C3    179.91  30.0  3
 DME  Var_05  C7    C6   C5   C4   -179.83  30.0  3
 DME  Var_06  C8    C7   C6   C5   -179.87  30.0  3
 DME  Var_07  C9    C8   C7   C6   -179.90  30.0  3
 DME  Var_08  C10   C9   C8   C7   -179.86  30.0  3
 DME  Var_09  C11   C10  C9   C8   -179.97  30.0  3
 DME  Var_10  N12   C11  C10  C9   -179.73  30.0  3
 DME  Var_11  C16   N12  C11  C10    60.80  30.0  3
 DME  Var_12  H131  C13  N1   C2    -65.88  30.0  3
 DME  Var_13  H141  C14  N1   C2   -175.10  30.0  3
 DME  Var_14  H151  C15  N1   C2    -60.37  30.0  3
 DME  Var_15  H161  C16  N12  C11    54.97  30.0  3
 DME  Var_16  H171  C17  N12  C11    59.84  30.0  3
 DME  Var_17  H181  C18  N12  C11    65.09  30.0  3

