# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 09:12:34 2020
#   Inital geometry file: a 130 line input string
#   Ligand name: (2E)-{(4E)-4-[(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene}acetaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=C(\C=C\C(C)=C2/CCC(=C\C=O)/C=C2)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
 7AB  7AB  (2E)-{(4E)-4-[(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-ylidene]cyclohex-2-en-1-ylidene}acetaldehyde  ligand  50  22  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_7AB
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
 7AB  C    C  CH2   0  -0.519  -2.1764  -0.4479  -0.2169
 7AB  C1   C  CT    0  -0.161   4.1050   0.2417   0.8860
 7AB  C2   C  CH2   0  -0.413   5.0353  -0.9549   1.1120
 7AB  C3   C  CH2   0  -0.447   5.5176  -1.5697  -0.1867
 7AB  C4   C  CH2   0  -0.469   4.3274  -2.0797  -0.9792
 7AB  C5   C  C     0   0.010   3.1640  -1.1232  -1.0250
 7AB  C6   C  C     0   0.128   3.0467  -0.0879  -0.1710
 7AB  C7   C  C1    0  -0.287   1.9185   0.8513  -0.1981
 7AB  C8   C  C1    0  -0.280   0.6180   0.5115  -0.2114
 7AB  C9   C  C     0   0.059  -0.4928   1.4504  -0.2383
 7AB  C10  C  C     0   0.054  -1.7842   1.0089  -0.2478
 7AB  C11  C  C1    0  -0.245  -2.9100   1.9055  -0.3824
 7AB  C12  C  C1    0  -0.265  -4.1995   1.5086  -0.2984
 7AB  C13  C  C     0   0.166  -4.5855   0.1744   0.0918
 7AB  C14  C  C1    0  -0.443  -5.8939  -0.1817   0.0665
 7AB  C15  C  C1    0   0.136  -6.4026  -1.4791   0.4540
 7AB  C17  C  CH3   0  -0.636   3.4323   0.5626   2.2263
 7AB  C18  C  CH3   0  -0.732   2.1862  -1.4536  -2.1156
 7AB  C19  C  CH3   0  -0.764  -0.1223   2.9061  -0.2636
 7AB  C20  C  CH2   0  -0.528  -3.4567  -0.6859   0.5799
 7AB  H1   H  HCH2  0   0.256  -2.3293  -0.7957  -1.2446
 7AB  H2   H  HCH2  0   0.225   5.8773  -0.6361   1.7333
 7AB  H3   H  HCH2  0   0.220   4.4986  -1.7185   1.6863
 7AB  H4   H  HCH2  0   0.221   6.0701  -0.8341  -0.7775
 7AB  H5   H  HCH2  0   0.232   6.2141  -2.3876   0.0108
 7AB  H6   H  HCH2  0   0.234   4.6298  -2.3221  -2.0022
 7AB  H8   H  H     0   0.252   2.1849   1.9033  -0.1436
 7AB  H9   H  H     0   0.243   0.3848  -0.5450  -0.2019
 7AB  H11  H  H     0   0.259  -2.7344   2.9475  -0.6108
 7AB  H12  H  H     0   0.257  -4.9859   2.2262  -0.5009
 7AB  H13  H  H     0   0.256  -6.6289   0.5467  -0.2628
 7AB  H15  H  H     0   0.188  -5.6563  -2.2264   0.7681
 7AB  O1   O  O     0  -0.429  -7.5852  -1.7720   0.4432
 7AB  H18  H  HCH3  0   0.228   4.2977   2.3554   0.3355
 7AB  H19  H  HCH3  0   0.226   5.6842   1.6970   1.1911
 7AB  H20  H  HCH3  0   0.230   5.4232   1.3001  -0.5090
 7AB  H21  H  HCH3  0   0.225   2.8035  -0.2650   2.5605
 7AB  H22  H  HCH3  0   0.225   4.1931   0.7328   2.9921
 7AB  H23  H  HCH3  0   0.226   2.8096   1.4571   2.1776
 7AB  H24  H  HCH3  0   0.236   2.7190  -1.6115  -3.0564
 7AB  H25  H  HCH3  0   0.238   1.6663  -2.3909  -1.8987
 7AB  H26  H  HCH3  0   0.247   1.4334  -0.6879  -2.2803
 7AB  H27  H  HCH3  0   0.248   0.4866   3.1374  -1.1398
 7AB  H28  H  HCH3  0   0.260  -0.9732   3.5788  -0.2687
 7AB  H29  H  HCH3  0   0.248   0.4776   3.1621   0.6125
 7AB  H30  H  HCH2  0   0.265  -3.6994  -1.7464   0.5541
 7AB  H16  H  HCH2  0   0.260  -1.3989  -1.0762   0.2101
 7AB  H17  H  HCH2  0   0.235   3.9740  -3.0273  -0.5524
 7AB  H7   H  HCH2  0   0.268  -3.2794  -0.4314   1.6304
 7AB  C16  C  CH3   0  -0.643   4.9209   1.4659   0.4443

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
 7AB  C17  C1   single  1.534  0.020  1.534
 7AB  C4   C3   single  1.518  0.020  1.518
 7AB  C4   C5   single  1.507  0.020  1.507
 7AB  C3   C2   single  1.516  0.020  1.516
 7AB  C18  C5   single  1.502  0.020  1.502
 7AB  C5   C6   double  1.347  0.020  1.347
 7AB  C2   C1   single  1.532  0.020  1.532
 7AB  C1   C6   single  1.532  0.020  1.532
 7AB  C1   C16  single  1.536  0.020  1.536
 7AB  C6   C7   single  1.468  0.020  1.468
 7AB  C7   C8   double  1.344  0.020  1.344
 7AB  C8   C9   single  1.455  0.020  1.455
 7AB  C    C20  single  1.527  0.020  1.527
 7AB  C    C10  single  1.509  0.020  1.509
 7AB  C9   C10  double  1.365  0.020  1.365
 7AB  C9   C19  single  1.502  0.020  1.502
 7AB  C20  C13  single  1.501  0.020  1.501
 7AB  C10  C11  single  1.445  0.020  1.445
 7AB  C13  C12  single  1.443  0.020  1.443
 7AB  C13  C14  double  1.356  0.020  1.356
 7AB  C11  C12  double  1.352  0.020  1.352
 7AB  C15  C14  single  1.447  0.020  1.447
 7AB  C    H1   single  0.970  0.020  1.090
 7AB  C2   H2   single  0.970  0.020  1.090
 7AB  C2   H3   single  0.970  0.020  1.090
 7AB  C3   H4   single  0.970  0.020  1.090
 7AB  C3   H5   single  0.970  0.020  1.090
 7AB  C4   H6   single  0.970  0.020  1.090
 7AB  C7   H8   single  0.930  0.020  1.080
 7AB  C8   H9   single  0.930  0.020  1.080
 7AB  C11  H11  single  0.930  0.020  1.080
 7AB  C12  H12  single  0.930  0.020  1.080
 7AB  C14  H13  single  0.930  0.020  1.080
 7AB  C15  H15  single  0.930  0.020  1.080
 7AB  C15  O1   double  1.218  0.020  1.218
 7AB  C16  H18  single  0.970  0.020  1.090
 7AB  C16  H19  single  0.970  0.020  1.090
 7AB  C16  H20  single  0.970  0.020  1.090
 7AB  C17  H21  single  0.970  0.020  1.090
 7AB  C17  H22  single  0.970  0.020  1.090
 7AB  C17  H23  single  0.970  0.020  1.090
 7AB  C18  H24  single  0.970  0.020  1.090
 7AB  C18  H25  single  0.970  0.020  1.090
 7AB  C18  H26  single  0.970  0.020  1.090
 7AB  C19  H27  single  0.970  0.020  1.090
 7AB  C19  H28  single  0.970  0.020  1.090
 7AB  C19  H29  single  0.970  0.020  1.090
 7AB  C20  H30  single  0.970  0.020  1.090
 7AB  C    H16  single  0.970  0.020  1.090
 7AB  C4   H17  single  0.970  0.020  1.090
 7AB  C20  H7   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
 7AB  H16  C    H1   106.55  3.000
 7AB  H16  C    C20  107.74  3.000
 7AB  H1   C    C20  108.84  3.000
 7AB  H16  C    C10  112.34  3.000
 7AB  H1   C    C10  108.88  3.000
 7AB  C20  C    C10  112.28  3.000
 7AB  C17  C1   C16  108.52  3.000
 7AB  C16  C1   C6   109.88  3.000
 7AB  C17  C1   C6   110.19  3.000
 7AB  C16  C1   C2   110.01  3.000
 7AB  C6   C1   C2   110.68  3.000
 7AB  C17  C1   C2   107.51  3.000
 7AB  H3   C2   H2   106.40  3.000
 7AB  H3   C2   C3   108.79  3.000
 7AB  H2   C2   C3   111.10  3.000
 7AB  H3   C2   C1   108.90  3.000
 7AB  H2   C2   C1   108.87  3.000
 7AB  C3   C2   C1   112.56  3.000
 7AB  H5   C3   H4   106.21  3.000
 7AB  H5   C3   C4   110.05  3.000
 7AB  H4   C3   C4   109.88  3.000
 7AB  H5   C3   C2   110.59  3.000
 7AB  H4   C3   C2   110.54  3.000
 7AB  C4   C3   C2   109.52  3.000
 7AB  H17  C4   H6   105.14  3.000
 7AB  H17  C4   C5   108.14  3.000
 7AB  H6   C4   C5   109.01  3.000
 7AB  H17  C4   C3   109.84  3.000
 7AB  H6   C4   C3   110.24  3.000
 7AB  C5   C4   C3   114.07  3.000
 7AB  C18  C5   C6   124.95  3.000
 7AB  C6   C5   C4   122.40  3.000
 7AB  C18  C5   C4   112.65  3.000
 7AB  C7   C6   C5   123.15  3.000
 7AB  C7   C6   C1   113.95  3.000
 7AB  C5   C6   C1   122.87  3.000
 7AB  H8   C7   C8   118.85  3.000
 7AB  H8   C7   C6   115.46  3.000
 7AB  C8   C7   C6   125.59  3.000
 7AB  H9   C8   C9   117.76  3.000
 7AB  H9   C8   C7   117.08  3.000
 7AB  C9   C8   C7   125.16  3.000
 7AB  C19  C9   C10  123.14  3.000
 7AB  C19  C9   C8   115.94  3.000
 7AB  C10  C9   C8   120.93  3.000
 7AB  C11  C10  C9   122.48  3.000
 7AB  C11  C10  C    113.47  3.000
 7AB  C9   C10  C    123.92  3.000
 7AB  H11  C11  C12  116.81  3.000
 7AB  H11  C11  C10  119.40  3.000
 7AB  C12  C11  C10  123.72  3.000
 7AB  H12  C12  C13  117.96  3.000
 7AB  H12  C12  C11  119.09  3.000
 7AB  C13  C12  C11  122.92  3.000
 7AB  C20  C13  C14  125.54  3.000
 7AB  C14  C13  C12  119.72  3.000
 7AB  C20  C13  C12  114.64  3.000
 7AB  H13  C14  C15  116.41  3.000
 7AB  H13  C14  C13  118.85  3.000
 7AB  C15  C14  C13  124.74  3.000
 7AB  O1   C15  H15  119.80  3.000
 7AB  O1   C15  C14  123.69  3.000
 7AB  H15  C15  C14  116.52  3.000
 7AB  H23  C17  H22  107.51  3.000
 7AB  H23  C17  H21  107.85  3.000
 7AB  H22  C17  H21  107.73  3.000
 7AB  H23  C17  C1   112.51  3.000
 7AB  H22  C17  C1   109.85  3.000
 7AB  H21  C17  C1   111.20  3.000
 7AB  H26  C18  H25  107.74  3.000
 7AB  H26  C18  H24  108.02  3.000
 7AB  H25  C18  H24  106.19  3.000
 7AB  H26  C18  C5   113.97  3.000
 7AB  H25  C18  C5   110.74  3.000
 7AB  H24  C18  C5   109.85  3.000
 7AB  H29  C19  H28  106.81  3.000
 7AB  H29  C19  H27  106.73  3.000
 7AB  H28  C19  H27  107.60  3.000
 7AB  H29  C19  C9   110.42  3.000
 7AB  H28  C19  C9   114.05  3.000
 7AB  H27  C19  C9   110.88  3.000
 7AB  H7   C20  H30  106.57  3.000
 7AB  H7   C20  C13  107.48  3.000
 7AB  H30  C20  C13  112.52  3.000
 7AB  H7   C20  C    109.19  3.000
 7AB  H30  C20  C    109.07  3.000
 7AB  C13  C20  C    111.82  3.000
 7AB  H20  C16  H19  107.94  3.000
 7AB  H20  C16  H18  107.44  3.000
 7AB  H19  C16  H18  107.13  3.000
 7AB  H20  C16  C1   112.03  3.000
 7AB  H19  C16  C1   110.07  3.000
 7AB  H18  C16  C1   112.01  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
 7AB  Var_01  C12  C13  C20  C     -38.04  30.0  1
 7AB  Var_02  C12  C11  C10  C       8.94  30.0  1
 7AB  Var_03  C4   C3   C2   C1    -61.24  30.0  1
 7AB  Var_04  C4   C5   C6   C1      2.32  30.0  1
 7AB  Var_05  C5   C4   C3   C2     44.53  30.0  1
 7AB  Var_06  C5   C6   C1   C2    -17.08  30.0  1
 7AB  Var_07  C6   C5   C4   C3    -16.44  30.0  1
 7AB  Var_08  C6   C1   C2   C3     46.54  30.0  1
 7AB  Var_09  C13  C20  C    C10    53.95  30.0  1
 7AB  Var_10  C13  C12  C11  C10     7.58  30.0  1
 7AB  Var_11  C20  C    C10  C11   -39.08  30.0  1
 7AB  Var_12  C20  C13  C12  C11     8.02  30.0  1
 7AB  Var_13  C8   C9   C10  C       0.69  30.0  2
 7AB  Var_14  C8   C7   C6   C1   -131.60  30.0  2
 7AB  Var_15  C15  C14  C13  C12  -178.98  30.0  2
 7AB  Var_16  H21  C17  C1   C2    -63.55  30.0  3
 7AB  Var_17  H18  C16  C1   C2   -176.35  30.0  3
 7AB  Var_18  H24  C18  C5   C4    -48.71  30.0  3
 7AB  Var_19  C9   C8   C7   C6   -180.00   0.0  2
 7AB  Var_20  C10  C9   C8   C7   -179.88  30.0  2
 7AB  Var_21  O1   C15  C14  C13   178.83  30.0  2
 7AB  Var_22  H27  C19  C9   C10  -120.39  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
 7AB  plan-1  C6   0.020
 7AB  plan-1  C7   0.020
 7AB  plan-1  C8   0.020
 7AB  plan-1  C9   0.020
 7AB  plan-1  H8   0.020
 7AB  plan-1  H9   0.020
 7AB  plan-2  C14  0.020
 7AB  plan-2  C15  0.020
 7AB  plan-2  H15  0.020
 7AB  plan-2  O1   0.020

