# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 20:29:11 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: N,N,N-trimethyldodecan-1-aminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCC[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
 CAT  CAT  N,N,N-trimethyldodecan-1-aminium  ligand  50  16  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CAT
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
 CAT  C1    C  CH2   0  -0.304  -4.7437   0.6165   0.0106
 CAT  C2    C  CH2   0  -0.477  -3.5210  -0.2796   0.0018
 CAT  C3    C  CH2   0  -0.417  -2.2549   0.5741   0.0016
 CAT  C4    C  CH2   0  -0.416  -0.9904  -0.2756  -0.0038
 CAT  C5    C  CH2   0  -0.415   0.2871   0.5543  -0.0027
 CAT  C6    C  CH2   0  -0.413   1.5495  -0.2991  -0.0064
 CAT  C7    C  CH2   0  -0.413   2.8334   0.5208  -0.0051
 CAT  C8    C  CH2   0  -0.412   4.0920  -0.3382  -0.0089
 CAT  C9    C  CH2   0  -0.412   5.3800   0.4758  -0.0036
 CAT  C10   C  CH2   0  -0.406   6.6349  -0.3886  -0.0069
 CAT  C11   C  CH2   0  -0.419   7.9275   0.4182   0.0001
 CAT  C12   C  CH3   0  -0.662   9.1698  -0.4623  -0.0036
 CAT  CA1   C  CH3   0  -0.550  -6.2242  -0.9367   1.2320
 CAT  CB1   C  CH3   0  -0.546  -7.1444   0.9421   0.0190
 CAT  CC1   C  CH3   0  -0.550  -6.2321  -0.9365  -1.2009
 CAT  NE1   N  NT    1  -0.384  -6.0739  -0.0936   0.0150
 CAT  H11   H  HCH2  0   0.296  -4.7405   1.2561   0.8944
 CAT  H12   H  HCH2  0   0.296  -4.7492   1.2616  -0.8692
 CAT  H21   H  HCH2  0   0.253  -3.5139  -0.9223  -0.8813
 CAT  H22   H  HCH2  0   0.253  -3.5074  -0.9303   0.8788
 CAT  H31   H  HCH2  0   0.226  -2.2525   1.2265   0.8808
 CAT  H32   H  HCH2  0   0.226  -2.2564   1.2326  -0.8729
 CAT  H41   H  HCH2  0   0.214  -0.9977  -0.9304  -0.8820
 CAT  H42   H  HCH2  0   0.214  -0.9947  -0.9371   0.8694
 CAT  H51   H  HCH2  0   0.210   0.2939   1.2099   0.8752
 CAT  H52   H  HCH2  0   0.210   0.2923   1.2159  -0.8760
 CAT  H61   H  HCH2  0   0.208   1.5396  -0.9561  -0.8835
 CAT  H62   H  HCH2  0   0.208   1.5412  -0.9607   0.8672
 CAT  H71   H  HCH2  0   0.207   2.8448   1.1770   0.8727
 CAT  H72   H  HCH2  0   0.207   2.8433   1.1832  -0.8781
 CAT  H81   H  HCH2  0   0.206   4.0809  -0.9934  -0.8873
 CAT  H82   H  HCH2  0   0.206   4.0797  -1.0020   0.8633
 CAT  H91   H  HCH2  0   0.206   5.3925   1.1304   0.8755
 CAT  H92   H  HCH2  0   0.206   5.3942   1.1399  -0.8752
 CAT  H101  H  HCH2  0   0.205   6.6219  -1.0433  -0.8860
 CAT  H102  H  HCH2  0   0.205   6.6190  -1.0536   0.8643
 CAT  H111  H  HCH2  0   0.210   7.9421   1.0708   0.8788
 CAT  H112  H  HCH2  0   0.210   7.9447   1.0818  -0.8702
 CAT  H121  H  HCH3  0   0.215   9.1915  -1.1141   0.8721
 CAT  H122  H  HCH3  0   0.216   9.1956  -1.1007  -0.8889
 CAT  H123  H  HCH3  0   0.226  10.0857   0.1299   0.0028
 CAT  HA11  H  HCH3  0   0.294  -6.0764  -0.3183   2.1137
 CAT  HA12  H  HCH3  0   0.296  -7.2265  -1.3563   1.2457
 CAT  HA13  H  HCH3  0   0.296  -5.4991  -1.7441   1.2189
 CAT  HB11  H  HCH3  0   0.295  -7.0485   1.5586  -0.8705
 CAT  HB12  H  HCH3  0   0.294  -8.1140   0.4516   0.0235
 CAT  HB13  H  HCH3  0   0.295  -7.0407   1.5599   0.9068
 CAT  HC11  H  HCH3  0   0.296  -5.5114  -1.7479  -1.1889
 CAT  HC12  H  HCH3  0   0.296  -7.2367  -1.3508  -1.2118
 CAT  HC13  H  HCH3  0   0.294  -6.0825  -0.3199  -2.0833

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
 CAT  C1   C2    single  1.516  0.020  1.516
 CAT  C1   NE1   single  1.508  0.020  1.508
 CAT  C1   H11   single  0.970  0.020  1.090
 CAT  C1   H12   single  0.970  0.020  1.090
 CAT  C2   C3    single  1.527  0.020  1.527
 CAT  C2   H21   single  0.970  0.020  1.090
 CAT  C2   H22   single  0.970  0.020  1.090
 CAT  C3   C4    single  1.523  0.020  1.523
 CAT  C3   H31   single  0.970  0.020  1.090
 CAT  C3   H32   single  0.970  0.020  1.090
 CAT  C4   C5    single  1.523  0.020  1.523
 CAT  C4   H41   single  0.970  0.020  1.090
 CAT  C4   H42   single  0.970  0.020  1.090
 CAT  C5   C6    single  1.524  0.020  1.524
 CAT  C5   H51   single  0.970  0.020  1.090
 CAT  C5   H52   single  0.970  0.020  1.090
 CAT  C6   C7    single  1.523  0.020  1.523
 CAT  C6   H61   single  0.970  0.020  1.090
 CAT  C6   H62   single  0.970  0.020  1.090
 CAT  C7   C8    single  1.524  0.020  1.524
 CAT  C7   H71   single  0.970  0.020  1.090
 CAT  C7   H72   single  0.970  0.020  1.090
 CAT  C8   C9    single  1.524  0.020  1.524
 CAT  C8   H81   single  0.970  0.020  1.090
 CAT  C8   H82   single  0.970  0.020  1.090
 CAT  C9   C10   single  1.524  0.020  1.524
 CAT  C9   H91   single  0.970  0.020  1.090
 CAT  C9   H92   single  0.970  0.020  1.090
 CAT  C10  C11   single  1.524  0.020  1.524
 CAT  C10  H101  single  0.970  0.020  1.090
 CAT  C10  H102  single  0.970  0.020  1.090
 CAT  C11  C12   single  1.523  0.020  1.523
 CAT  C11  H111  single  0.970  0.020  1.090
 CAT  C11  H112  single  0.970  0.020  1.090
 CAT  C12  H121  single  0.970  0.020  1.090
 CAT  C12  H122  single  0.970  0.020  1.090
 CAT  C12  H123  single  0.970  0.020  1.090
 CAT  CA1  NE1   single  1.488  0.020  1.488
 CAT  CA1  HA11  single  0.970  0.020  1.090
 CAT  CA1  HA12  single  0.970  0.020  1.090
 CAT  CA1  HA13  single  0.970  0.020  1.090
 CAT  CB1  NE1   single  1.489  0.020  1.489
 CAT  CB1  HB11  single  0.970  0.020  1.090
 CAT  CB1  HB12  single  0.970  0.020  1.090
 CAT  CB1  HB13  single  0.970  0.020  1.090
 CAT  CC1  NE1   single  1.488  0.020  1.488
 CAT  CC1  HC11  single  0.970  0.020  1.090
 CAT  CC1  HC12  single  0.970  0.020  1.090
 CAT  CC1  HC13  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
 CAT  H12   C1   H11   107.86  3.000
 CAT  H12   C1   NE1   106.05  3.000
 CAT  H11   C1   NE1   106.04  3.000
 CAT  H12   C1   C2    110.42  3.000
 CAT  H11   C1   C2    110.41  3.000
 CAT  NE1   C1   C2    115.67  3.000
 CAT  H22   C2   H21   107.37  3.000
 CAT  H22   C2   C3    108.84  3.000
 CAT  H21   C2   C3    108.87  3.000
 CAT  H22   C2   C1    110.95  3.000
 CAT  H21   C2   C1    110.96  3.000
 CAT  C3    C2   C1    109.78  3.000
 CAT  H32   C3   H31   106.44  3.000
 CAT  H32   C3   C4    109.50  3.000
 CAT  H31   C3   C4    109.48  3.000
 CAT  H32   C3   C2    109.58  3.000
 CAT  H31   C3   C2    109.56  3.000
 CAT  C4    C3   C2    112.11  3.000
 CAT  H42   C4   H41   106.15  3.000
 CAT  H42   C4   C5    109.37  3.000
 CAT  H41   C4   C5    109.38  3.000
 CAT  H42   C4   C3    109.31  3.000
 CAT  H41   C4   C3    109.31  3.000
 CAT  C5    C4   C3    113.09  3.000
 CAT  H52   C5   H51   106.10  3.000
 CAT  H52   C5   C6    109.41  3.000
 CAT  H51   C5   C6    109.38  3.000
 CAT  H52   C5   C4    109.41  3.000
 CAT  H51   C5   C4    109.38  3.000
 CAT  C6    C5   C4    112.93  3.000
 CAT  H62   C6   H61   106.02  3.000
 CAT  H62   C6   C7    109.30  3.000
 CAT  H61   C6   C7    109.32  3.000
 CAT  H62   C6   C5    109.27  3.000
 CAT  H61   C6   C5    109.28  3.000
 CAT  C7    C6   C5    113.38  3.000
 CAT  H72   C7   H71   106.02  3.000
 CAT  H72   C7   C8    109.35  3.000
 CAT  H71   C7   C8    109.33  3.000
 CAT  H72   C7   C6    109.40  3.000
 CAT  H71   C7   C6    109.37  3.000
 CAT  C8    C7   C6    113.13  3.000
 CAT  H82   C8   H81   106.00  3.000
 CAT  H82   C8   C9    109.28  3.000
 CAT  H81   C8   C9    109.32  3.000
 CAT  H82   C8   C7    109.27  3.000
 CAT  H81   C8   C7    109.31  3.000
 CAT  C9    C8   C7    113.39  3.000
 CAT  H92   C9   H91   106.02  3.000
 CAT  H92   C9   C10   109.35  3.000
 CAT  H91   C9   C10   109.34  3.000
 CAT  H92   C9   C8    109.38  3.000
 CAT  H91   C9   C8    109.36  3.000
 CAT  C10   C9   C8    113.15  3.000
 CAT  H102  C10  H101  105.95  3.000
 CAT  H102  C10  C11   109.26  3.000
 CAT  H101  C10  C11   109.27  3.000
 CAT  H102  C10  C9    109.30  3.000
 CAT  H101  C10  C9    109.32  3.000
 CAT  C11   C10  C9    113.47  3.000
 CAT  H112  C11  H111  106.06  3.000
 CAT  H112  C11  C12   109.62  3.000
 CAT  H111  C11  C12   109.62  3.000
 CAT  H112  C11  C10   109.31  3.000
 CAT  H111  C11  C10   109.31  3.000
 CAT  C12   C11  C10   112.70  3.000
 CAT  H123  C12  H122  107.60  3.000
 CAT  H123  C12  H121  107.63  3.000
 CAT  H122  C12  H121  107.51  3.000
 CAT  H123  C12  C11   111.78  3.000
 CAT  H122  C12  C11   111.06  3.000
 CAT  H121  C12  C11   111.07  3.000
 CAT  HA13  CA1  HA12  109.21  3.000
 CAT  HA13  CA1  HA11  110.01  3.000
 CAT  HA12  CA1  HA11  109.56  3.000
 CAT  HA13  CA1  NE1   110.13  3.000
 CAT  HA12  CA1  NE1   108.80  3.000
 CAT  HA11  CA1  NE1   109.11  3.000
 CAT  HB13  CB1  HB12  109.78  3.000
 CAT  HB13  CB1  HB11  109.75  3.000
 CAT  HB12  CB1  HB11  109.77  3.000
 CAT  HB13  CB1  NE1   109.20  3.000
 CAT  HB12  CB1  NE1   109.11  3.000
 CAT  HB11  CB1  NE1   109.20  3.000
 CAT  HC13  CC1  HC12  109.60  3.000
 CAT  HC13  CC1  HC11  109.97  3.000
 CAT  HC12  CC1  HC11  109.21  3.000
 CAT  HC13  CC1  NE1   109.11  3.000
 CAT  HC12  CC1  NE1   108.81  3.000
 CAT  HC11  CC1  NE1   110.12  3.000
 CAT  CC1   NE1  CB1   108.64  3.000
 CAT  CC1   NE1  CA1   109.67  3.000
 CAT  CB1   NE1  CA1   108.62  3.000
 CAT  CC1   NE1  C1    110.99  3.000
 CAT  CB1   NE1  C1    107.85  3.000
 CAT  CA1   NE1  C1    111.00  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
 CAT  Var_01  C4    C3   C2   C1    179.87  30.0  3
 CAT  Var_02  CA1   NE1  C1   C2     61.31  30.0  3
 CAT  Var_03  C5    C4   C3   C2   -179.94  30.0  3
 CAT  Var_04  NE1   C1   C2   C3   -179.86  30.0  1
 CAT  Var_05  C6    C5   C4   C3    179.93  30.0  3
 CAT  Var_06  C7    C6   C5   C4   -179.99  30.0  3
 CAT  Var_07  C8    C7   C6   C5   -180.00  30.0  3
 CAT  Var_08  C9    C8   C7   C6   -179.84  30.0  3
 CAT  Var_09  C10   C9   C8   C7    179.98  30.0  3
 CAT  Var_10  C11   C10  C9   C8   -179.93  30.0  3
 CAT  Var_11  C12   C11  C10  C9   -179.99  30.0  3
 CAT  Var_12  HA11  CA1  NE1  C1     55.26  30.0  3
 CAT  Var_13  HB11  CB1  NE1  C1     60.08  30.0  3
 CAT  Var_14  HC11  CC1  NE1  C1     65.98  30.0  3
 CAT  Var_15  H121  C12  C11  C10   -59.71  30.0  3

