# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:38:49 2022
#   Inital geometry file: a 65 line input string
#   Ligand name: (1R)-N,N,4-trimethylcyclohex-3-en-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)[C@@H]1CCC(=CC1)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
 7A8  7A8  (1R)-N,N,4-trimethylcyclohex-3-en-1-amine  ligand  27  10  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_7A8
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
 7A8  C5    C  CH2   0  -0.492   1.2752  -0.2075  -0.0232
 7A8  C6    C  C1    0  -0.280   1.1824  -0.0940  -1.5155
 7A8  C7    C  C     0   0.104   0.0480   0.0574  -2.1972
 7A8  C8    C  CH2   0  -0.484  -1.2749   0.0784  -1.4895
 7A8  C9    C  CH2   0  -0.459  -1.1934  -0.4396  -0.0591
 7A8  C10   C  CH1   0  -0.021  -0.0193   0.1892   0.6895
 7A8  N12   N  NT    0  -0.419   0.0051  -0.2045   2.0974
 7A8  C13   C  CH3   0  -0.714   0.0156   0.2258  -3.6848
 7A8  C14   C  CH3   0  -0.530   1.1925   0.2681   2.7850
 7A8  C15   C  CH3   0  -0.529  -1.1730   0.2461   2.8138
 7A8  H51   H  HCH2  0   0.243   2.1059   0.4200   0.3101
 7A8  H52   H  HCH2  0   0.231   1.5456  -1.2324   0.2610
 7A8  H6    H  H     0   0.223   2.1239  -0.1205  -2.0575
 7A8  H81   H  HCH2  0   0.237  -2.0007  -0.5166  -2.0526
 7A8  H82   H  HCH2  0   0.233  -1.6718   1.1009  -1.4969
 7A8  H91   H  HCH2  0   0.219  -1.0674  -1.5272  -0.0604
 7A8  H92   H  HCH2  0   0.239  -2.1431  -0.2322   0.4338
 7A8  H10   H  HCH1  0   0.182  -0.1200   1.2898   0.6092
 7A8  H131  H  HCH3  0   0.235   1.0154   0.2170  -4.1185
 7A8  H132  H  HCH3  0   0.231  -0.5690  -0.5669  -4.1585
 7A8  H133  H  HCH3  0   0.231  -0.4620   1.1699  -3.9606
 7A8  H141  H  HCH3  0   0.235   1.1256   0.0064   3.8414
 7A8  H142  H  HCH3  0   0.239   2.0945  -0.2022   2.3969
 7A8  H143  H  HCH3  0   0.190   1.3262   1.3600   2.7235
 7A8  H151  H  HCH3  0   0.235  -2.0781  -0.2354   2.4475
 7A8  H152  H  HCH3  0   0.234  -1.0790  -0.0168   3.8677
 7A8  H153  H  HCH3  0   0.189  -1.3243   1.3360   2.7571

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
 7A8  C5   C6    single  1.499  0.020  1.499
 7A8  C5   C10   single  1.530  0.020  1.530
 7A8  C5   H51   single  0.970  0.020  1.090
 7A8  C5   H52   single  0.970  0.020  1.090
 7A8  C6   C7    double  1.332  0.020  1.332
 7A8  C6   H6    single  0.930  0.020  1.080
 7A8  C7   C8    single  1.501  0.020  1.501
 7A8  C7   C13   single  1.497  0.020  1.497
 7A8  C8   C9    single  1.523  0.020  1.523
 7A8  C8   H81   single  0.970  0.020  1.090
 7A8  C8   H82   single  0.970  0.020  1.090
 7A8  C9   C10   single  1.528  0.020  1.528
 7A8  C9   H91   single  0.970  0.020  1.090
 7A8  C9   H92   single  0.970  0.020  1.090
 7A8  C10  N12   single  1.462  0.020  1.462
 7A8  C10  H10   single  0.970  0.020  1.090
 7A8  N12  C14   single  1.451  0.020  1.451
 7A8  N12  C15   single  1.451  0.020  1.451
 7A8  C13  H131  single  0.970  0.020  1.090
 7A8  C13  H132  single  0.970  0.020  1.090
 7A8  C13  H133  single  0.970  0.020  1.090
 7A8  C14  H141  single  0.970  0.020  1.090
 7A8  C14  H142  single  0.970  0.020  1.090
 7A8  C14  H143  single  0.970  0.020  1.090
 7A8  C15  H151  single  0.970  0.020  1.090
 7A8  C15  H152  single  0.970  0.020  1.090
 7A8  C15  H153  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
 7A8  H52   C5   H51   105.66  3.000
 7A8  H52   C5   C10   109.26  3.000
 7A8  H51   C5   C10   110.61  3.000
 7A8  H52   C5   C6    110.10  3.000
 7A8  H51   C5   C6    107.88  3.000
 7A8  C10   C5   C6    113.06  3.000
 7A8  H6    C6   C7    119.03  3.000
 7A8  H6    C6   C5    116.16  3.000
 7A8  C7    C6   C5    124.80  3.000
 7A8  C13   C7   C8    116.61  3.000
 7A8  C13   C7   C6    122.66  3.000
 7A8  C8    C7   C6    120.73  3.000
 7A8  H82   C8   H81   105.27  3.000
 7A8  H82   C8   C9    110.04  3.000
 7A8  H81   C8   C9    109.49  3.000
 7A8  H82   C8   C7    109.20  3.000
 7A8  H81   C8   C7    109.53  3.000
 7A8  C9    C8   C7    113.01  3.000
 7A8  H92   C9   H91   106.85  3.000
 7A8  H92   C9   C10   111.70  3.000
 7A8  H91   C9   C10   108.72  3.000
 7A8  H92   C9   C8    108.26  3.000
 7A8  H91   C9   C8    110.05  3.000
 7A8  C10   C9   C8    111.18  3.000
 7A8  H10   C10  N12   109.80  3.000
 7A8  H10   C10  C9    107.66  3.000
 7A8  N12   C10  C9    111.95  3.000
 7A8  H10   C10  C5    107.49  3.000
 7A8  N12   C10  C5    111.39  3.000
 7A8  C9    C10  C5    108.37  3.000
 7A8  C15   N12  C14   109.23  3.000
 7A8  C15   N12  C10   112.23  3.000
 7A8  C14   N12  C10   112.48  3.000
 7A8  H133  C13  H132  106.46  3.000
 7A8  H133  C13  H131  107.90  3.000
 7A8  H132  C13  H131  108.20  3.000
 7A8  H133  C13  C7    110.92  3.000
 7A8  H132  C13  C7    111.13  3.000
 7A8  H131  C13  C7    111.99  3.000
 7A8  H143  C14  H142  107.92  3.000
 7A8  H143  C14  H141  107.42  3.000
 7A8  H142  C14  H141  107.01  3.000
 7A8  H143  C14  N12   113.30  3.000
 7A8  H142  C14  N12   111.61  3.000
 7A8  H141  C14  N12   109.32  3.000
 7A8  H153  C15  H152  107.46  3.000
 7A8  H153  C15  H151  107.82  3.000
 7A8  H152  C15  H151  106.87  3.000
 7A8  H153  C15  N12   113.17  3.000
 7A8  H152  C15  N12   109.42  3.000
 7A8  H151  C15  N12   111.82  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
 7A8  Var_01  C8    C7   C6   C5    -2.21  30.0  1
 7A8  Var_02  C9    C8   C7   C6   -14.93  30.0  1
 7A8  Var_03  C10   C5   C6   C7   -13.41  30.0  1
 7A8  Var_04  C10   C9   C8   C7    47.32  30.0  1
 7A8  Var_05  H131  C13  C7   C6    -0.51  30.0  3
 7A8  Var_06  H141  C14  N12  C10  176.15  30.0  3
 7A8  Var_07  H151  C15  N12  C10   65.28  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 7A8  chir_01  C10  C5  C9  N12  negativ

