# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 01:13:32 2022
#   Inital geometry file: a 97 line input string
#   Ligand name: (1~{E},8~{E})-2,6,6,9-tetramethylcycloundeca-1,4,8-triene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC\1=C/CC(C)(C)\C=C\C\C(=C\CC\1)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
 V8Z  V8Z  (1~{E},8~{E})-2,6,6,9-tetramethylcycloundeca-1,4,8-triene  ligand  39  15  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_V8Z
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
 V8Z  C10  C  C     0   0.124  -4.2121  12.6497  -68.0695
 V8Z  C11  C  CH2   0  -0.559  -4.7654  12.0987  -69.3689
 V8Z  C12  C  C1    0  -0.238  -2.9854   9.3530  -66.7981
 V8Z  C13  C  C     0   0.108  -3.6075   9.9438  -65.7736
 V8Z  C14  C  CH2   0  -0.469  -3.1459  11.2944  -65.2897
 V8Z  C15  C  CH2   0  -0.504  -4.1911  12.4089  -65.5413
 V8Z  C1   C  CH2   0  -0.464  -3.3938   8.1225  -67.5482
 V8Z  C2   C  CT    0  -0.131  -3.5763   8.3867  -69.0742
 V8Z  C3   C  CH3   0  -0.725  -2.9279  13.4131  -68.1785
 V8Z  C4   C  CH3   0  -0.733  -4.8231   9.3981  -65.0840
 V8Z  C5   C  CH3   0  -0.666  -2.2144   8.5055  -69.7533
 V8Z  C6   C  CH3   0  -0.639  -4.3357   7.2054  -69.6838
 V8Z  C7   C  C1    0  -0.226  -4.0044  10.8270  -69.6482
 V8Z  C8   C  C1    0  -0.123  -4.3961   9.6429  -69.1900
 V8Z  C9   C  C1    0  -0.251  -4.7776  12.2908  -66.9169
 V8Z  H19  H  HCH2  0   0.233  -4.6519  12.8181  -70.1846
 V8Z  H18  H  HCH2  0   0.243  -5.8310  11.8837  -69.2615
 V8Z  H20  H  H     0   0.212  -2.1149   9.8678  -67.1978
 V8Z  H21  H  HCH2  0   0.223  -2.9191  11.2646  -64.2182
 V8Z  H22  H  HCH2  0   0.228  -2.2214  11.5643  -65.8051
 V8Z  H24  H  HCH2  0   0.240  -3.7097  13.3758  -65.3764
 V8Z  H23  H  HCH2  0   0.231  -4.9886  12.3368  -64.7988
 V8Z  H1   H  HCH2  0   0.231  -4.3301   7.7220  -67.1532
 V8Z  H2   H  HCH2  0   0.230  -2.6484   7.3263  -67.4331
 V8Z  H4   H  HCH3  0   0.239  -2.5729  13.7862  -67.2190
 V8Z  H5   H  HCH3  0   0.235  -2.1352  12.7885  -68.6011
 V8Z  H3   H  HCH3  0   0.234  -3.0392  14.2671  -68.8510
 V8Z  H7   H  HCH3  0   0.232  -4.6958   9.4318  -63.9991
 V8Z  H8   H  HCH3  0   0.235  -5.7112   9.9958  -65.3085
 V8Z  H6   H  HCH3  0   0.239  -5.0469   8.3687  -65.3567
 V8Z  H9   H  HCH3  0   0.230  -1.6006   9.3005  -69.3276
 V8Z  H10  H  HCH3  0   0.229  -1.6592   7.5710  -69.6510
 V8Z  H11  H  HCH3  0   0.226  -2.3229   8.7111  -70.8199
 V8Z  H12  H  HCH3  0   0.223  -5.3387   7.1162  -69.2610
 V8Z  H13  H  HCH3  0   0.226  -4.4384   7.3205  -70.7645
 V8Z  H14  H  HCH3  0   0.222  -3.8112   6.2660  -69.4953
 V8Z  H15  H  H     0   0.230  -3.0236  10.9401  -70.1003
 V8Z  H16  H  H     0   0.214  -5.3762   9.5796  -68.7165
 V8Z  H17  H  H     0   0.213  -5.6933  11.7072  -66.9782

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
 V8Z  C6   C2   single  1.531  0.020  1.531
 V8Z  C5   C2   single  1.526  0.020  1.526
 V8Z  C8   C7   double  1.329  0.020  1.329
 V8Z  C8   C2   single  1.505  0.020  1.505
 V8Z  C7   C11  single  1.508  0.020  1.508
 V8Z  C11  C10  single  1.516  0.020  1.516
 V8Z  C2   C1   single  1.559  0.020  1.559
 V8Z  C3   C10  single  1.498  0.020  1.498
 V8Z  C10  C9   double  1.333  0.020  1.333
 V8Z  C1   C12  single  1.498  0.020  1.498
 V8Z  C12  C13  double  1.336  0.020  1.336
 V8Z  C9   C15  single  1.500  0.020  1.500
 V8Z  C13  C14  single  1.507  0.020  1.507
 V8Z  C13  C4   single  1.500  0.020  1.500
 V8Z  C15  C14  single  1.548  0.020  1.548
 V8Z  C11  H19  single  0.970  0.020  1.090
 V8Z  C11  H18  single  0.970  0.020  1.090
 V8Z  C12  H20  single  0.930  0.020  1.080
 V8Z  C14  H21  single  0.970  0.020  1.090
 V8Z  C14  H22  single  0.970  0.020  1.090
 V8Z  C15  H24  single  0.970  0.020  1.090
 V8Z  C15  H23  single  0.970  0.020  1.090
 V8Z  C1   H1   single  0.970  0.020  1.090
 V8Z  C1   H2   single  0.970  0.020  1.090
 V8Z  C3   H4   single  0.970  0.020  1.090
 V8Z  C3   H5   single  0.970  0.020  1.090
 V8Z  C3   H3   single  0.970  0.020  1.090
 V8Z  C4   H7   single  0.970  0.020  1.090
 V8Z  C4   H8   single  0.970  0.020  1.090
 V8Z  C4   H6   single  0.970  0.020  1.090
 V8Z  C5   H9   single  0.970  0.020  1.090
 V8Z  C5   H10  single  0.970  0.020  1.090
 V8Z  C5   H11  single  0.970  0.020  1.090
 V8Z  C6   H12  single  0.970  0.020  1.090
 V8Z  C6   H13  single  0.970  0.020  1.090
 V8Z  C6   H14  single  0.970  0.020  1.090
 V8Z  C7   H15  single  0.930  0.020  1.080
 V8Z  C8   H16  single  0.930  0.020  1.080
 V8Z  C9   H17  single  0.930  0.020  1.080

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
 V8Z  C9   C10  C3   124.32  3.000
 V8Z  C9   C10  C11  119.24  3.000
 V8Z  C3   C10  C11  115.83  3.000
 V8Z  H18  C11  H19  107.71  3.000
 V8Z  H18  C11  C7   110.15  3.000
 V8Z  H19  C11  C7   111.36  3.000
 V8Z  H18  C11  C10  110.07  3.000
 V8Z  H19  C11  C10  111.25  3.000
 V8Z  C7   C11  C10  106.32  3.000
 V8Z  H20  C12  C1   115.03  3.000
 V8Z  H20  C12  C13  116.44  3.000
 V8Z  C1   C12  C13  128.34  3.000
 V8Z  C4   C13  C14  115.25  3.000
 V8Z  C4   C13  C12  124.66  3.000
 V8Z  C14  C13  C12  119.99  3.000
 V8Z  H22  C14  H21  107.03  3.000
 V8Z  H22  C14  C15  108.47  3.000
 V8Z  H21  C14  C15  108.56  3.000
 V8Z  H22  C14  C13  109.21  3.000
 V8Z  H21  C14  C13  110.67  3.000
 V8Z  C15  C14  C13  112.71  3.000
 V8Z  H23  C15  H24  106.11  3.000
 V8Z  H23  C15  C9   109.44  3.000
 V8Z  H24  C15  C9   112.35  3.000
 V8Z  H23  C15  C14  109.57  3.000
 V8Z  H24  C15  C14  108.36  3.000
 V8Z  C9   C15  C14  110.88  3.000
 V8Z  H2   C1   H1   106.17  3.000
 V8Z  H2   C1   C2   107.77  3.000
 V8Z  H1   C1   C2   108.40  3.000
 V8Z  H2   C1   C12  111.01  3.000
 V8Z  H1   C1   C12  110.72  3.000
 V8Z  C2   C1   C12  112.51  3.000
 V8Z  C8   C2   C6   110.08  3.000
 V8Z  C8   C2   C5   112.77  3.000
 V8Z  C6   C2   C5   108.99  3.000
 V8Z  C8   C2   C1   106.29  3.000
 V8Z  C5   C2   C1   110.13  3.000
 V8Z  C6   C2   C1   108.48  3.000
 V8Z  H3   C3   H5   106.39  3.000
 V8Z  H3   C3   H4   107.92  3.000
 V8Z  H5   C3   H4   107.44  3.000
 V8Z  H3   C3   C10  110.84  3.000
 V8Z  H5   C3   C10  111.00  3.000
 V8Z  H4   C3   C10  112.95  3.000
 V8Z  H6   C4   H8   107.37  3.000
 V8Z  H6   C4   H7   107.57  3.000
 V8Z  H8   C4   H7   106.35  3.000
 V8Z  H6   C4   C13  113.30  3.000
 V8Z  H8   C4   C13  111.39  3.000
 V8Z  H7   C4   C13  110.52  3.000
 V8Z  H11  C5   H10  107.66  3.000
 V8Z  H11  C5   H9   107.45  3.000
 V8Z  H10  C5   H9   107.52  3.000
 V8Z  H11  C5   C2   111.14  3.000
 V8Z  H10  C5   C2   110.21  3.000
 V8Z  H9   C5   C2   112.65  3.000
 V8Z  H14  C6   H13  107.86  3.000
 V8Z  H14  C6   H12  107.69  3.000
 V8Z  H13  C6   H12  107.79  3.000
 V8Z  H14  C6   C2   110.90  3.000
 V8Z  H13  C6   C2   111.07  3.000
 V8Z  H12  C6   C2   111.37  3.000
 V8Z  H15  C7   C8   120.18  3.000
 V8Z  H15  C7   C11  116.43  3.000
 V8Z  C8   C7   C11  122.60  3.000
 V8Z  H16  C8   C7   117.81  3.000
 V8Z  H16  C8   C2   114.07  3.000
 V8Z  C7   C8   C2   127.59  3.000
 V8Z  H17  C9   C15  115.03  3.000
 V8Z  H17  C9   C10  116.93  3.000
 V8Z  C15  C9   C10  127.29  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
 V8Z  Var_01  C2   C8   C7   C11  -162.35   0.0  0
 V8Z  Var_02  C15  C9   C10  C11   162.31   0.0  0
 V8Z  Var_03  C1   C12  C13  C14  -170.71   0.0  0
 V8Z  Var_04  C8   C7   C11  C10    88.90  30.0  1
 V8Z  Var_05  C14  C15  C9   C10   -76.95  30.0  1
 V8Z  Var_06  C8   C2   C1   C12   -46.87  30.0  1
 V8Z  Var_07  C15  C14  C13  C12   113.21  30.0  1
 V8Z  Var_08  C2   C1   C12  C13   121.95  30.0  1
 V8Z  Var_09  C9   C15  C14  C13   -43.78  30.0  1
 V8Z  Var_10  C7   C8   C2   C1    111.82  30.0  1
 V8Z  Var_11  C9   C10  C11  C7    -90.68  30.0  1
 V8Z  Var_12  H17  C9   C10  C11    -7.21   0.0  0
 V8Z  Var_13  H15  C7   C8   C2      7.10   0.0  0
 V8Z  Var_14  H4   C3   C10  C11  -179.94  30.0  3
 V8Z  Var_15  H7   C4   C13  C12   132.57  30.0  3
 V8Z  Var_16  H12  C6   C2   C1     63.02  30.0  3
 V8Z  Var_17  H9   C5   C2   C1    -58.19  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
 V8Z  plan-1  C11  0.020
 V8Z  plan-1  C2   0.020
 V8Z  plan-1  C7   0.020
 V8Z  plan-1  C8   0.020
 V8Z  plan-1  H15  0.020
 V8Z  plan-1  H16  0.020
 V8Z  plan-2  C10  0.020
 V8Z  plan-2  C11  0.020
 V8Z  plan-2  C15  0.020
 V8Z  plan-2  C3   0.020
 V8Z  plan-2  C9   0.020
 V8Z  plan-2  H17  0.020
 V8Z  plan-3  C12  0.020
 V8Z  plan-3  C13  0.020
 V8Z  plan-3  C14  0.020
 V8Z  plan-3  C1   0.020
 V8Z  plan-3  C4   0.020
 V8Z  plan-3  H20  0.020

