# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:31:58 2022
#   Inital geometry file: a 86 line input string
#   Ligand name: (3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)/C=C/C1=C(C)CCCC1(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
 ID3  ID3  (3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one  ligand  34  14  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ID3
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
 ID3  C1    C  CT    0  -0.162  -1.5329   1.0197  -0.1143
 ID3  O1    O  O     0  -0.423   3.4706   1.2927   0.8334
 ID3  C2    C  CH2   0  -0.415  -2.8473   0.4829  -0.6901
 ID3  C3    C  CH2   0  -0.448  -3.3377  -0.7508   0.0416
 ID3  C4    C  CH2   0  -0.472  -2.3134  -1.8635  -0.0882
 ID3  C5    C  C     0   0.020  -0.8906  -1.4201   0.1243
 ID3  C6    C  C     0   0.117  -0.5338  -0.1204   0.0962
 ID3  C7    C  C1    0  -0.221   0.8414   0.3290   0.3167
 ID3  C8    C  C1    0  -0.366   1.9538  -0.1746  -0.2347
 ID3  C9    C  C     0   0.362   3.2906   0.3817   0.0468
 ID3  C16   C  CH3   0  -0.645  -1.7970   1.7344   1.2183
 ID3  C17   C  CH3   0  -0.643  -0.9692   2.0351  -1.1165
 ID3  C18   C  CH3   0  -0.734   0.0568  -2.5620   0.3591
 ID3  C19   C  CH3   0  -0.782   4.4232  -0.2512  -0.7133
 ID3  H2    H  HCH2  0   0.229  -3.5969   1.2788  -0.6628
 ID3  H2A   H  HCH2  0   0.222  -2.7003   0.2319  -1.7468
 ID3  H3    H  HCH2  0   0.223  -3.5039  -0.5229   1.0974
 ID3  H4    H  HCH2  0   0.238  -2.5411  -2.6739   0.6100
 ID3  H7    H  H     0   0.263   0.9609   1.1979   0.9608
 ID3  H8    H  H     0   0.264   1.8999  -0.9957  -0.9397
 ID3  H16   H  HCH3  0   0.232  -0.8826   2.1384   1.6550
 ID3  H16A  H  HCH3  0   0.228  -2.4787   2.5741   1.0660
 ID3  H16B  H  HCH3  0   0.231  -2.2479   1.0685   1.9554
 ID3  H17   H  HCH3  0   0.228  -0.7406   1.5585  -2.0718
 ID3  H17A  H  HCH3  0   0.229  -1.7041   2.8217  -1.3018
 ID3  H17B  H  HCH3  0   0.229  -0.0590   2.5196  -0.7585
 ID3  H18   H  HCH3  0   0.239  -0.4241  -3.3278   0.9702
 ID3  H18A  H  HCH3  0   0.244   0.3271  -3.0443  -0.5844
 ID3  H18B  H  HCH3  0   0.249   0.9807  -2.2683   0.8519
 ID3  H19   H  HCH3  0   0.266   4.2721  -0.1142  -1.7865
 ID3  H19A  H  HCH3  0   0.257   5.3835   0.1748  -0.4318
 ID3  H19B  H  HCH3  0   0.262   4.4404  -1.3288  -0.5385
 ID3  H3A   H  HCH2  0   0.235  -4.2994  -1.0783  -0.3582
 ID3  H4A   H  HCH2  0   0.240  -2.3764  -2.3170  -1.0856

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
 ID3  C2   C1    single  1.532  0.020  1.532
 ID3  C16  C1    single  1.535  0.020  1.535
 ID3  C1   C6    single  1.531  0.020  1.531
 ID3  C1   C17   single  1.534  0.020  1.534
 ID3  C9   O1    double  1.217  0.020  1.217
 ID3  C3   C2    single  1.516  0.020  1.516
 ID3  C2   H2    single  0.970  0.020  1.090
 ID3  C2   H2A   single  0.970  0.020  1.090
 ID3  C3   C4    single  1.518  0.020  1.518
 ID3  C3   H3    single  0.970  0.020  1.090
 ID3  C4   C5    single  1.505  0.020  1.505
 ID3  C4   H4    single  0.970  0.020  1.090
 ID3  C5   C6    double  1.348  0.020  1.348
 ID3  C5   C18   single  1.502  0.020  1.502
 ID3  C6   C7    single  1.464  0.020  1.464
 ID3  C7   C8    double  1.340  0.020  1.340
 ID3  C7   H7    single  0.930  0.020  1.080
 ID3  C8   C9    single  1.475  0.020  1.475
 ID3  C8   H8    single  0.930  0.020  1.080
 ID3  C9   C19   single  1.504  0.020  1.504
 ID3  C16  H16   single  0.970  0.020  1.090
 ID3  C16  H16A  single  0.970  0.020  1.090
 ID3  C16  H16B  single  0.970  0.020  1.090
 ID3  C17  H17   single  0.970  0.020  1.090
 ID3  C17  H17A  single  0.970  0.020  1.090
 ID3  C17  H17B  single  0.970  0.020  1.090
 ID3  C18  H18   single  0.970  0.020  1.090
 ID3  C18  H18A  single  0.970  0.020  1.090
 ID3  C18  H18B  single  0.970  0.020  1.090
 ID3  C19  H19   single  0.970  0.020  1.090
 ID3  C19  H19A  single  0.970  0.020  1.090
 ID3  C19  H19B  single  0.970  0.020  1.090
 ID3  C3   H3A   single  0.970  0.020  1.090
 ID3  C4   H4A   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
 ID3  C17   C1   C16   108.80  3.000
 ID3  C17   C1   C6    110.06  3.000
 ID3  C16   C1   C6    109.86  3.000
 ID3  C17   C1   C2    107.56  3.000
 ID3  C6    C1   C2    110.53  3.000
 ID3  C16   C1   C2    109.99  3.000
 ID3  H2A   C2   H2    106.42  3.000
 ID3  H2A   C2   C3    108.80  3.000
 ID3  H2    C2   C3    111.01  3.000
 ID3  H2A   C2   C1    109.12  3.000
 ID3  H2    C2   C1    108.89  3.000
 ID3  C3    C2   C1    112.41  3.000
 ID3  H3A   C3   H3    106.40  3.000
 ID3  H3A   C3   C4    110.08  3.000
 ID3  H3    C3   C4    109.76  3.000
 ID3  H3A   C3   C2    110.63  3.000
 ID3  H3    C3   C2    110.23  3.000
 ID3  C4    C3   C2    109.70  3.000
 ID3  H4A   C4   H4    105.19  3.000
 ID3  H4A   C4   C5    107.71  3.000
 ID3  H4    C4   C5    108.96  3.000
 ID3  H4A   C4   C3    109.99  3.000
 ID3  H4    C4   C3    110.37  3.000
 ID3  C5    C4   C3    114.20  3.000
 ID3  C18   C5   C6    124.70  3.000
 ID3  C18   C5   C4    113.22  3.000
 ID3  C6    C5   C4    122.08  3.000
 ID3  C7    C6   C5    122.80  3.000
 ID3  C7    C6   C1    113.91  3.000
 ID3  C5    C6   C1    123.25  3.000
 ID3  H7    C7   C8    116.91  3.000
 ID3  H7    C7   C6    115.95  3.000
 ID3  C8    C7   C6    127.06  3.000
 ID3  H8    C8   C9    117.07  3.000
 ID3  H8    C8   C7    120.75  3.000
 ID3  C9    C8   C7    122.15  3.000
 ID3  C19   C9   C8    115.31  3.000
 ID3  C19   C9   O1    122.03  3.000
 ID3  C8    C9   O1    122.66  3.000
 ID3  H16B  C16  H16A  107.79  3.000
 ID3  H16B  C16  H16   107.58  3.000
 ID3  H16A  C16  H16   107.12  3.000
 ID3  H16B  C16  C1    111.93  3.000
 ID3  H16A  C16  C1    110.14  3.000
 ID3  H16   C16  C1    112.07  3.000
 ID3  H17B  C17  H17A  107.28  3.000
 ID3  H17B  C17  H17   107.83  3.000
 ID3  H17A  C17  H17   107.87  3.000
 ID3  H17B  C17  C1    112.70  3.000
 ID3  H17A  C17  C1    109.89  3.000
 ID3  H17   C17  C1    111.08  3.000
 ID3  H18B  C18  H18A  107.47  3.000
 ID3  H18B  C18  H18   108.06  3.000
 ID3  H18A  C18  H18   106.41  3.000
 ID3  H18B  C18  C5    113.66  3.000
 ID3  H18A  C18  C5    110.87  3.000
 ID3  H18   C18  C5    110.06  3.000
 ID3  H19B  C19  H19A  109.34  3.000
 ID3  H19B  C19  H19   106.45  3.000
 ID3  H19A  C19  H19   109.11  3.000
 ID3  H19B  C19  C9    110.26  3.000
 ID3  H19A  C19  C9    111.68  3.000
 ID3  H19   C19  C9    109.85  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
 ID3  Var_01  C4   C3   C2  C1   -61.26  30.0  1
 ID3  Var_02  C4   C5   C6  C1     1.68  30.0  1
 ID3  Var_03  C5   C6   C1  C2   -16.91  30.0  1
 ID3  Var_04  C5   C4   C3  C2    44.22  30.0  1
 ID3  Var_05  C6   C1   C2  C3    46.57  30.0  1
 ID3  Var_06  C6   C5   C4  C3   -15.69  30.0  1
 ID3  Var_07  C8   C7   C6  C1  -135.59  30.0  2
 ID3  Var_08  H16  C16  C1  C2  -179.51  30.0  3
 ID3  Var_09  H17  C17  C1  C2   -62.51  30.0  3
 ID3  Var_10  H18  C18  C5  C4   -38.10  30.0  3
 ID3  Var_11  C9   C8   C7  C6   178.83   0.0  2
 ID3  Var_12  C7   C8   C9  O1     2.99  30.0  1
 ID3  Var_13  H19  C19  C9  O1  -118.59  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
 ID3  plan-1  O1   0.020
 ID3  plan-1  C8   0.020
 ID3  plan-1  C9   0.020
 ID3  plan-1  C19  0.020
 ID3  plan-2  C6   0.020
 ID3  plan-2  C7   0.020
 ID3  plan-2  C8   0.020
 ID3  plan-2  C9   0.020
 ID3  plan-2  H7   0.020
 ID3  plan-2  H8   0.020

