# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 08:05:57 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: 2,6,6-trimethylcyclohexene-1-carbaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=C(C=O)C(C)(C)CCC1
#
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
 6KX  6KX  2,6,6-trimethylcyclohexene-1-carbaldehyde  ligand  27  11  .  2021-08-05  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_6KX
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
 6KX  C10  C  C1    0   0.111  -1.4013   1.4269   0.1497
 6KX  C02  C  C     0   0.066   0.9739   1.0679  -0.0975
 6KX  C03  C  C     0   0.013  -0.2650   0.5213  -0.0341
 6KX  C04  C  CT    0  -0.134  -0.5182  -0.9843  -0.0800
 6KX  C05  C  CH2   0  -0.420   0.7616  -1.7283  -0.4887
 6KX  C06  C  CH2   0  -0.450   1.9893  -1.2234   0.2426
 6KX  C07  C  CH2   0  -0.496   2.2167   0.2288  -0.1255
 6KX  C08  C  CH3   0  -0.647  -0.9773  -1.4896   1.2949
 6KX  C09  C  CH3   0  -0.651  -1.5800  -1.3279  -1.1355
 6KX  O11  O  O     0  -0.411  -2.5488   1.0984   0.3819
 6KX  H1   H  H     0   0.186  -1.1675   2.5001   0.0916
 6KX  H3   H  HCH3  0   0.261   1.5656   2.8745   0.8854
 6KX  H4   H  HCH3  0   0.256   2.1670   2.7057  -0.7483
 6KX  H5   H  HCH3  0   0.254   0.5007   3.1830  -0.4831
 6KX  H8   H  HCH2  0   0.231   0.6142  -2.7977  -0.3144
 6KX  H9   H  HCH2  0   0.224   0.9196  -1.6089  -1.5667
 6KX  H10  H  HCH2  0   0.227   1.8573  -1.3205   1.3234
 6KX  H11  H  HCH2  0   0.239   2.8676  -1.8168  -0.0180
 6KX  H12  H  HCH2  0   0.257   2.6413   0.3021  -1.1346
 6KX  H13  H  HCH2  0   0.259   2.9602   0.6943   0.5290
 6KX  H14  H  HCH3  0   0.221  -1.1942  -2.5592   1.2482
 6KX  H15  H  HCH3  0   0.225  -0.2083  -1.3384   2.0542
 6KX  H16  H  HCH3  0   0.236  -1.8802  -0.9832   1.6294
 6KX  H17  H  HCH3  0   0.222  -1.3129  -0.9075  -2.1074
 6KX  H18  H  HCH3  0   0.222  -1.6352  -2.4126  -1.2535
 6KX  H19  H  HCH3  0   0.238  -2.5729  -0.9736  -0.8704
 6KX  C01  C  CH3   0  -0.739   1.2930   2.5375  -0.1176

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
 6KX  C05  C06  single  1.516  0.020  1.516
 6KX  C05  C04  single  1.536  0.020  1.536
 6KX  C06  C07  single  1.515  0.020  1.515
 6KX  C08  C04  single  1.535  0.020  1.535
 6KX  C04  C09  single  1.536  0.020  1.536
 6KX  C04  C03  single  1.528  0.020  1.528
 6KX  C07  C02  single  1.500  0.020  1.500
 6KX  C03  C02  double  1.356  0.020  1.356
 6KX  C03  C10  single  1.465  0.020  1.465
 6KX  C02  C01  single  1.504  0.020  1.504
 6KX  C10  O11  double  1.216  0.020  1.216
 6KX  C10  H1   single  0.930  0.020  1.080
 6KX  C01  H3   single  0.970  0.020  1.090
 6KX  C01  H4   single  0.970  0.020  1.090
 6KX  C01  H5   single  0.970  0.020  1.090
 6KX  C05  H8   single  0.970  0.020  1.090
 6KX  C05  H9   single  0.970  0.020  1.090
 6KX  C06  H10  single  0.970  0.020  1.090
 6KX  C06  H11  single  0.970  0.020  1.090
 6KX  C07  H12  single  0.970  0.020  1.090
 6KX  C07  H13  single  0.970  0.020  1.090
 6KX  C08  H14  single  0.970  0.020  1.090
 6KX  C08  H15  single  0.970  0.020  1.090
 6KX  C08  H16  single  0.970  0.020  1.090
 6KX  C09  H17  single  0.970  0.020  1.090
 6KX  C09  H18  single  0.970  0.020  1.090
 6KX  C09  H19  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
 6KX  H1   C10  O11  118.31  3.000
 6KX  H1   C10  C03  115.58  3.000
 6KX  O11  C10  C03  126.09  3.000
 6KX  C07  C02  C03  122.18  3.000
 6KX  C03  C02  C01  126.05  3.000
 6KX  C07  C02  C01  111.75  3.000
 6KX  C04  C03  C02  123.20  3.000
 6KX  C02  C03  C10  117.75  3.000
 6KX  C04  C03  C10  118.99  3.000
 6KX  C09  C04  C08  109.58  3.000
 6KX  C09  C04  C05  106.54  3.000
 6KX  C08  C04  C05  109.16  3.000
 6KX  C09  C04  C03  110.83  3.000
 6KX  C08  C04  C03  110.31  3.000
 6KX  C05  C04  C03  110.33  3.000
 6KX  H9   C05  H8   106.42  3.000
 6KX  H9   C05  C06  108.76  3.000
 6KX  H8   C05  C06  110.98  3.000
 6KX  H9   C05  C04  109.22  3.000
 6KX  H8   C05  C04  108.60  3.000
 6KX  C06  C05  C04  112.66  3.000
 6KX  H11  C06  H10  106.55  3.000
 6KX  H11  C06  C07  110.01  3.000
 6KX  H10  C06  C07  110.09  3.000
 6KX  H11  C06  C05  110.82  3.000
 6KX  H10  C06  C05  110.47  3.000
 6KX  C07  C06  C05  108.88  3.000
 6KX  H13  C07  H12  105.00  3.000
 6KX  H13  C07  C06  111.36  3.000
 6KX  H12  C07  C06  110.21  3.000
 6KX  H13  C07  C02  108.29  3.000
 6KX  H12  C07  C02  107.49  3.000
 6KX  C06  C07  C02  114.04  3.000
 6KX  H16  C08  H15  107.84  3.000
 6KX  H16  C08  H14  107.71  3.000
 6KX  H15  C08  H14  107.77  3.000
 6KX  H16  C08  C04  111.75  3.000
 6KX  H15  C08  C04  111.52  3.000
 6KX  H14  C08  C04  110.08  3.000
 6KX  H19  C09  H18  107.69  3.000
 6KX  H19  C09  H17  108.36  3.000
 6KX  H18  C09  H17  107.37  3.000
 6KX  H19  C09  C04  113.00  3.000
 6KX  H18  C09  C04  109.34  3.000
 6KX  H17  C09  C04  110.88  3.000
 6KX  H5   C01  H4   107.36  3.000
 6KX  H5   C01  H3   107.93  3.000
 6KX  H4   C01  H3   106.46  3.000
 6KX  H5   C01  C02  115.51  3.000
 6KX  H4   C01  C02  109.17  3.000
 6KX  H3   C01  C02  110.00  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
 6KX  Var_01  C05  C06  C07  C02    45.32  30.0  1
 6KX  Var_02  C05  C04  C03  C02   -11.51  30.0  1
 6KX  Var_03  C06  C05  C04  C03    45.09  30.0  1
 6KX  Var_04  C06  C07  C02  C03   -13.44  30.0  1
 6KX  Var_05  C07  C06  C05  C04   -62.79  30.0  1
 6KX  Var_06  C07  C02  C03  C04    -4.23  30.0  1
 6KX  Var_07  O11  C10  C03  C02  -170.84  30.0  2
 6KX  Var_08  H14  C08  C04  C03   177.83  30.0  3
 6KX  Var_09  H17  C09  C04  C03    53.45  30.0  3
 6KX  Var_10  H3   C01  C02  C03    98.18  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 6KX  plan-1  C10  0.020
 6KX  plan-1  C03  0.020
 6KX  plan-1  O11  0.020
 6KX  plan-1  H1   0.020

