# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 10:55:19 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: (4E,6E)-hexadeca-1,4,6-triene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCC\C=C\C=C\CC=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
 4E6  4E6  (4E,6E)-hexadeca-1,4,6-triene  ligand  44  16  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4E6
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
 4E6  C1    C  CH3   0  -0.662   8.8452  -1.1566   0.4538
 4E6  C2    C  CH2   0  -0.418   7.5176  -1.2654  -0.2836
 4E6  C3    C  CH2   0  -0.405   6.4289  -0.3928   0.3297
 4E6  C4    C  CH2   0  -0.411   5.0915  -0.4952  -0.3928
 4E6  C5    C  CH2   0  -0.410   4.0070   0.3783   0.2262
 4E6  C6    C  CH2   0  -0.411   2.6575   0.2520  -0.4702
 4E6  C7    C  CH2   0  -0.413   1.5755   1.1179   0.1632
 4E6  C8    C  CH2   0  -0.412   0.2044   0.9317  -0.4746
 4E6  C9    C  CH2   0  -0.485  -0.8758   1.7843   0.1965
 4E6  C10   C  C1    0  -0.215  -2.2332   1.5453  -0.3780
 4E6  C11   C  C1    0  -0.250  -3.2447   0.9731   0.2823
 4E6  C12   C  C1    0  -0.243  -4.5540   0.7118  -0.2902
 4E6  C13   C  C1    0  -0.216  -5.5562   0.1333   0.3780
 4E6  C14   C  CH2   0  -0.559  -6.9086  -0.1649  -0.1936
 4E6  C15   C  C1    0  -0.150  -7.1702  -1.6431  -0.2264
 4E6  C16   C  C2    0  -0.535  -8.1164  -2.2628   0.4691
 4E6  H1    H  HCH3  0   0.215   8.7410  -1.4578   1.4979
 4E6  H1A   H  HCH3  0   0.225   9.6102  -1.7896   0.0029
 4E6  H1B   H  HCH3  0   0.215   9.2182  -0.1305   0.4436
 4E6  H2    H  HCH2  0   0.209   7.6568  -0.9870  -1.3329
 4E6  H2A   H  HCH2  0   0.209   7.1858  -2.3083  -0.2884
 4E6  H3    H  HCH2  0   0.205   6.2933  -0.6705   1.3810
 4E6  H3A   H  HCH2  0   0.205   6.7615   0.6513   0.3332
 4E6  H4    H  HCH2  0   0.206   5.2247  -0.2194  -1.4448
 4E6  H4A   H  HCH2  0   0.205   4.7594  -1.5394  -0.3927
 4E6  H5    H  HCH2  0   0.206   3.8907   0.1149   1.2834
 4E6  H5A   H  HCH2  0   0.206   4.3295   1.4253   0.2082
 4E6  H6    H  HCH2  0   0.208   2.7669   0.5175  -1.5274
 4E6  H6A   H  HCH2  0   0.206   2.3390  -0.7960  -0.4514
 4E6  H7    H  HCH2  0   0.208   1.5056   0.8837   1.2313
 4E6  H7A   H  HCH2  0   0.210   1.8682   2.1718   0.1017
 4E6  H8    H  HCH2  0   0.215   0.2558   1.1741  -1.5411
 4E6  H8A   H  HCH2  0   0.215  -0.0852  -0.1221  -0.4123
 4E6  H9    H  HCH2  0   0.228  -0.8863   1.5739   1.2700
 4E6  H9A   H  HCH2  0   0.230  -0.6105   2.8414   0.0862
 4E6  H10   H  H     0   0.237  -2.3831   1.8409  -1.4147
 4E6  H11   H  H     0   0.236  -3.0968   0.6723   1.3171
 4E6  H12   H  H     0   0.239  -4.7085   1.0130  -1.3241
 4E6  H13   H  H     0   0.243  -5.3978  -0.1706   1.4103
 4E6  H14   H  HCH2  0   0.248  -7.6825   0.3272   0.4035
 4E6  H14A  H  HCH2  0   0.251  -6.9765   0.2423  -1.2069
 4E6  H15   H  H     0   0.245  -6.5102  -2.2245  -0.8642
 4E6  H16   H  H     0   0.237  -8.2521  -3.3350   0.4119
 4E6  H16A  H  H     0   0.233  -8.7943  -1.7207   1.1190

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
 4E6  C1   C2    single  1.523  0.020  1.523
 4E6  C2   C3    single  1.524  0.020  1.524
 4E6  C3   C4    single  1.524  0.020  1.524
 4E6  C4   C5    single  1.524  0.020  1.524
 4E6  C5   C6    single  1.524  0.020  1.524
 4E6  C6   C7    single  1.524  0.020  1.524
 4E6  C7   C8    single  1.524  0.020  1.524
 4E6  C8   C9    single  1.531  0.020  1.531
 4E6  C9   C10   single  1.493  0.020  1.493
 4E6  C10  C11   double  1.337  0.020  1.337
 4E6  C11  C12   single  1.453  0.020  1.453
 4E6  C12  C13   double  1.336  0.020  1.336
 4E6  C13  C14   single  1.498  0.020  1.498
 4E6  C14  C15   single  1.502  0.020  1.502
 4E6  C15  C16   double  1.328  0.020  1.328
 4E6  C1   H1    single  0.970  0.020  1.090
 4E6  C1   H1A   single  0.970  0.020  1.090
 4E6  C1   H1B   single  0.970  0.020  1.090
 4E6  C2   H2    single  0.970  0.020  1.090
 4E6  C2   H2A   single  0.970  0.020  1.090
 4E6  C3   H3    single  0.970  0.020  1.090
 4E6  C3   H3A   single  0.970  0.020  1.090
 4E6  C4   H4    single  0.970  0.020  1.090
 4E6  C4   H4A   single  0.970  0.020  1.090
 4E6  C5   H5    single  0.970  0.020  1.090
 4E6  C5   H5A   single  0.970  0.020  1.090
 4E6  C6   H6    single  0.970  0.020  1.090
 4E6  C6   H6A   single  0.970  0.020  1.090
 4E6  C7   H7    single  0.970  0.020  1.090
 4E6  C7   H7A   single  0.970  0.020  1.090
 4E6  C8   H8    single  0.970  0.020  1.090
 4E6  C8   H8A   single  0.970  0.020  1.090
 4E6  C9   H9    single  0.970  0.020  1.090
 4E6  C9   H9A   single  0.970  0.020  1.090
 4E6  C10  H10   single  0.930  0.020  1.080
 4E6  C11  H11   single  0.930  0.020  1.080
 4E6  C12  H12   single  0.930  0.020  1.080
 4E6  C13  H13   single  0.930  0.020  1.080
 4E6  C14  H14   single  0.970  0.020  1.090
 4E6  C14  H14A  single  0.970  0.020  1.090
 4E6  C15  H15   single  0.930  0.020  1.080
 4E6  C16  H16   single  0.930  0.020  1.080
 4E6  C16  H16A  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
 4E6  H1B   C1   H1A  107.58  3.000
 4E6  H1B   C1   H1   107.51  3.000
 4E6  H1A   C1   H1   107.59  3.000
 4E6  H1B   C1   C2   111.14  3.000
 4E6  H1A   C1   C2   111.72  3.000
 4E6  H1    C1   C2   111.11  3.000
 4E6  H2A   C2   H2   106.06  3.000
 4E6  H2A   C2   C3   109.32  3.000
 4E6  H2    C2   C3   109.33  3.000
 4E6  H2A   C2   C1   109.55  3.000
 4E6  H2    C2   C1   109.58  3.000
 4E6  C3    C2   C1   112.78  3.000
 4E6  H3A   C3   H3   106.01  3.000
 4E6  H3A   C3   C4   109.39  3.000
 4E6  H3    C3   C4   109.23  3.000
 4E6  H3A   C3   C2   109.27  3.000
 4E6  H3    C3   C2   109.23  3.000
 4E6  C4    C3   C2   113.44  3.000
 4E6  H4A   C4   H4   106.07  3.000
 4E6  H4A   C4   C5   109.30  3.000
 4E6  H4    C4   C5   109.41  3.000
 4E6  H4A   C4   C3   109.27  3.000
 4E6  H4    C4   C3   109.37  3.000
 4E6  C5    C4   C3   113.18  3.000
 4E6  H5A   C5   H5   106.07  3.000
 4E6  H5A   C5   C6   109.41  3.000
 4E6  H5    C5   C6   109.09  3.000
 4E6  H5A   C5   C4   109.37  3.000
 4E6  H5    C5   C4   109.25  3.000
 4E6  C6    C5   C4   113.40  3.000
 4E6  H6A   C6   H6   106.11  3.000
 4E6  H6A   C6   C7   109.28  3.000
 4E6  H6    C6   C7   109.53  3.000
 4E6  H6A   C6   C5   109.20  3.000
 4E6  H6    C6   C5   109.42  3.000
 4E6  C7    C6   C5   113.07  3.000
 4E6  H7A   C7   H7   106.11  3.000
 4E6  H7A   C7   C8   109.54  3.000
 4E6  H7    C7   C8   108.94  3.000
 4E6  H7A   C7   C6   109.49  3.000
 4E6  H7    C7   C6   109.21  3.000
 4E6  C8    C7   C6   113.30  3.000
 4E6  H8A   C8   H8   106.32  3.000
 4E6  H8A   C8   C9   108.93  3.000
 4E6  H8    C8   C9   109.68  3.000
 4E6  H8A   C8   C7   109.39  3.000
 4E6  H8    C8   C7   109.78  3.000
 4E6  C9    C8   C7   112.54  3.000
 4E6  H9A   C9   H9   106.66  3.000
 4E6  H9A   C9   C10  109.63  3.000
 4E6  H9    C9   C10  109.76  3.000
 4E6  H9A   C9   C8   108.81  3.000
 4E6  H9    C9   C8   109.25  3.000
 4E6  C10   C9   C8   112.56  3.000
 4E6  H10   C10  C11  118.86  3.000
 4E6  H10   C10  C9   116.62  3.000
 4E6  C11   C10  C9   124.50  3.000
 4E6  H11   C11  C12  116.60  3.000
 4E6  H11   C11  C10  119.04  3.000
 4E6  C12   C11  C10  124.36  3.000
 4E6  H12   C12  C13  119.24  3.000
 4E6  H12   C12  C11  116.92  3.000
 4E6  C13   C12  C11  123.83  3.000
 4E6  H13   C13  C14  115.97  3.000
 4E6  H13   C13  C12  119.10  3.000
 4E6  C14   C13  C12  124.92  3.000
 4E6  H14A  C14  H14  107.11  3.000
 4E6  H14A  C14  C15  109.60  3.000
 4E6  H14   C14  C15  109.36  3.000
 4E6  H14A  C14  C13  109.58  3.000
 4E6  H14   C14  C13  109.92  3.000
 4E6  C15   C14  C13  111.19  3.000
 4E6  H15   C15  C16  119.39  3.000
 4E6  H15   C15  C14  115.71  3.000
 4E6  C16   C15  C14  124.90  3.000
 4E6  H16A  C16  H16  116.65  3.000
 4E6  H16A  C16  C15  121.75  3.000
 4E6  H16   C16  C15  121.60  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
 4E6  Var_01  C12  C11  C10  C9   -178.39   0.0  2
 4E6  Var_02  C14  C13  C12  C11  -179.10   0.0  2
 4E6  Var_03  C4   C3   C2   C1   -179.73  30.0  3
 4E6  Var_04  C5   C4   C3   C2    179.93  30.0  3
 4E6  Var_05  C6   C5   C4   C3   -178.49  30.0  3
 4E6  Var_06  C7   C6   C5   C4    179.43  30.0  3
 4E6  Var_07  C8   C7   C6   C5   -176.47  30.0  3
 4E6  Var_08  C9   C8   C7   C6    178.63  30.0  3
 4E6  Var_09  C10  C9   C8   C7   -176.80  30.0  3
 4E6  Var_10  C11  C10  C9   C8    112.79  30.0  3
 4E6  Var_11  C13  C12  C11  C10   179.68  30.0  2
 4E6  Var_12  C15  C14  C13  C12   116.33  30.0  3
 4E6  Var_13  C16  C15  C14  C13   115.53  30.0  3
 4E6  Var_14  H16  C16  C15  C14  -179.42   0.0  2
 4E6  Var_15  H1   C1   C2   C3     59.66  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
 4E6  plan-1  C9    0.020
 4E6  plan-1  C10   0.020
 4E6  plan-1  C11   0.020
 4E6  plan-1  C12   0.020
 4E6  plan-1  H10   0.020
 4E6  plan-1  H11   0.020
 4E6  plan-2  C11   0.020
 4E6  plan-2  C12   0.020
 4E6  plan-2  C13   0.020
 4E6  plan-2  C14   0.020
 4E6  plan-2  H12   0.020
 4E6  plan-2  H13   0.020
 4E6  plan-3  C14   0.020
 4E6  plan-3  C15   0.020
 4E6  plan-3  C16   0.020
 4E6  plan-3  H15   0.020
 4E6  plan-3  H16   0.020
 4E6  plan-3  H16A  0.020

