# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 07:49:48 2021
#   Inital geometry file: a 133 line input string
#   Ligand name: (2~{E},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)=CCCC(/C)=C/CC\C(C)=C\CC\C(C)=C\CO
#
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
 ELX  ELX  (2~{E},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol  ligand  55  21  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ELX
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
 ELX  C20  C  CH3   0  -0.719   6.2696    1.8069   -9.6311
 ELX  C19  C  CH3   0  -0.706   4.4127    3.4383   -9.1305
 ELX  C18  C  C     0   0.079   4.8024    2.1085   -9.7092
 ELX  C17  C  C1    0  -0.254   3.8831    1.2958  -10.2366
 ELX  C16  C  CH2   0  -0.488   4.0861   -0.0467  -10.8665
 ELX  C14  C  CH3   0  -0.730   2.6577   -2.2218  -12.7756
 ELX  C13  C  C     0   0.100   3.8734   -1.3752  -13.0173
 ELX  C15  C  CH2   0  -0.482   3.8332   -0.0087  -12.3821
 ELX  C12  C  C1    0  -0.258   4.9394   -1.7576  -13.7251
 ELX  C11  C  CH2   0  -0.492   5.1874   -3.0760  -14.3876
 ELX  C9   C  CH2   0  -0.480   6.3510   -3.8293  -13.7237
 ELX  C8   C  C     0   0.117   6.6277   -5.1721  -14.3466
 ELX  C10  C  CH3   0  -0.734   7.0936   -5.1391  -15.7729
 ELX  C7   C  C1    0  -0.274   6.4528   -6.2890  -13.6354
 ELX  C6   C  CH2   0  -0.491   6.6756   -7.7051  -14.0671
 ELX  C5   C  CH2   0  -0.481   7.9690   -8.2820  -13.4692
 ELX  C3   C  C     0   0.122   8.1617   -9.7452  -13.7720
 ELX  C4   C  CH3   0  -0.731   7.2473  -10.6733  -13.0275
 ELX  C2   C  C1    0  -0.314   9.0966  -10.1297  -14.6446
 ELX  C1   C  CH2   0  -0.205   9.4485  -11.5209  -15.0603
 ELX  O1   O  OH1   0  -0.676   9.3468  -11.6049  -16.4713
 ELX  H1   H  HCH3  0   0.233   6.6103    1.8244   -8.5924
 ELX  H2   H  HCH3  0   0.239   6.5407    0.8423  -10.0545
 ELX  H3   H  HCH3  0   0.234   6.8453    2.5739  -10.1554
 ELX  H4   H  HCH3  0   0.230   4.6848    3.5008   -8.0735
 ELX  H5   H  HCH3  0   0.230   4.9377    4.2552   -9.6325
 ELX  H6   H  HCH3  0   0.235   3.3419    3.6237   -9.2123
 ELX  H7   H  H     0   0.220   2.8520    1.6448  -10.2392
 ELX  H8   H  HCH2  0   0.232   3.3978   -0.7601  -10.4025
 ELX  H9   H  HCH2  0   0.236   5.0912   -0.4317  -10.6868
 ELX  H10  H  HCH3  0   0.235   2.4178   -2.2702  -11.7111
 ELX  H11  H  HCH3  0   0.237   1.7844   -1.7841  -13.2663
 ELX  H12  H  HCH3  0   0.240   2.7597   -3.2444  -13.1326
 ELX  H13  H  HCH2  0   0.235   4.5778    0.6455  -12.8420
 ELX  H14  H  HCH2  0   0.225   2.8558    0.4506  -12.5673
 ELX  H15  H  H     0   0.219   5.7525   -1.0408  -13.8257
 ELX  H16  H  HCH2  0   0.234   5.4240   -2.9020  -15.4418
 ELX  H17  H  HCH2  0   0.235   4.2991   -3.7092  -14.3731
 ELX  H18  H  HCH2  0   0.234   6.1278   -3.9548  -12.6614
 ELX  H19  H  HCH2  0   0.225   7.2502   -3.2051  -13.7827
 ELX  H20  H  HCH3  0   0.235   7.9456   -4.4626  -15.8778
 ELX  H21  H  HCH3  0   0.241   7.3954   -6.1139  -16.1510
 ELX  H22  H  HCH3  0   0.240   6.3147   -4.7562  -16.4365
 ELX  H23  H  H     0   0.221   6.1342   -6.1754  -12.6010
 ELX  H24  H  HCH2  0   0.236   6.7132   -7.7996  -15.1535
 ELX  H25  H  HCH2  0   0.235   5.8220   -8.3040  -13.7365
 ELX  H26  H  HCH2  0   0.231   7.9521   -8.1363  -12.3834
 ELX  H27  H  HCH2  0   0.238   8.8155   -7.7054  -13.8495
 ELX  H28  H  HCH3  0   0.240   7.3857  -10.5549  -11.9501
 ELX  H29  H  HCH3  0   0.241   6.2000  -10.4402  -13.2308
 ELX  H30  H  HCH3  0   0.244   7.4002  -11.7229  -13.2668
 ELX  H31  H  H     0   0.229   9.7052   -9.3559  -15.1078
 ELX  H32  H  HCH2  0   0.203   8.8058  -12.2601  -14.5703
 ELX  H33  H  HCH2  0   0.204  10.4747  -11.7361  -14.7332
 ELX  H34  H  HOH1  0   0.452   9.7092  -12.4532  -16.7429

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
 ELX  C4   C3   single  1.501  0.020  1.501
 ELX  C1   O1   single  1.417  0.020  1.417
 ELX  C1   C2   single  1.494  0.020  1.494
 ELX  C10  C8   single  1.501  0.020  1.501
 ELX  C3   C2   double  1.335  0.020  1.335
 ELX  C3   C5   single  1.507  0.020  1.507
 ELX  C6   C5   single  1.537  0.020  1.537
 ELX  C6   C7   single  1.497  0.020  1.497
 ELX  C8   C7   double  1.336  0.020  1.336
 ELX  C8   C9   single  1.506  0.020  1.506
 ELX  C9   C11  single  1.537  0.020  1.537
 ELX  C12  C11  single  1.496  0.020  1.496
 ELX  C12  C13  double  1.336  0.020  1.336
 ELX  C15  C13  single  1.507  0.020  1.507
 ELX  C15  C16  single  1.537  0.020  1.537
 ELX  C13  C14  single  1.501  0.020  1.501
 ELX  C17  C16  single  1.497  0.020  1.497
 ELX  C17  C18  double  1.336  0.020  1.336
 ELX  C19  C18  single  1.502  0.020  1.502
 ELX  C18  C20  single  1.500  0.020  1.500
 ELX  C20  H1   single  0.970  0.020  1.090
 ELX  C20  H2   single  0.970  0.020  1.090
 ELX  C20  H3   single  0.970  0.020  1.090
 ELX  C19  H4   single  0.970  0.020  1.090
 ELX  C19  H5   single  0.970  0.020  1.090
 ELX  C19  H6   single  0.970  0.020  1.090
 ELX  C17  H7   single  0.930  0.020  1.080
 ELX  C16  H8   single  0.970  0.020  1.090
 ELX  C16  H9   single  0.970  0.020  1.090
 ELX  C14  H10  single  0.970  0.020  1.090
 ELX  C14  H11  single  0.970  0.020  1.090
 ELX  C14  H12  single  0.970  0.020  1.090
 ELX  C15  H13  single  0.970  0.020  1.090
 ELX  C15  H14  single  0.970  0.020  1.090
 ELX  C12  H15  single  0.930  0.020  1.080
 ELX  C11  H16  single  0.970  0.020  1.090
 ELX  C11  H17  single  0.970  0.020  1.090
 ELX  C9   H18  single  0.970  0.020  1.090
 ELX  C9   H19  single  0.970  0.020  1.090
 ELX  C10  H20  single  0.970  0.020  1.090
 ELX  C10  H21  single  0.970  0.020  1.090
 ELX  C10  H22  single  0.970  0.020  1.090
 ELX  C7   H23  single  0.930  0.020  1.080
 ELX  C6   H24  single  0.970  0.020  1.090
 ELX  C6   H25  single  0.970  0.020  1.090
 ELX  C5   H26  single  0.970  0.020  1.090
 ELX  C5   H27  single  0.970  0.020  1.090
 ELX  C4   H28  single  0.970  0.020  1.090
 ELX  C4   H29  single  0.970  0.020  1.090
 ELX  C4   H30  single  0.970  0.020  1.090
 ELX  C2   H31  single  0.930  0.020  1.080
 ELX  C1   H32  single  0.970  0.020  1.090
 ELX  C1   H33  single  0.970  0.020  1.090
 ELX  O1   H34  single  0.850  0.020  0.980

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
 ELX  H3   C20  H2   107.71  3.000
 ELX  H3   C20  H1   106.29  3.000
 ELX  H2   C20  H1   107.84  3.000
 ELX  H3   C20  C18  110.44  3.000
 ELX  H2   C20  C18  113.69  3.000
 ELX  H1   C20  C18  110.56  3.000
 ELX  H6   C19  H5   108.07  3.000
 ELX  H6   C19  H4   107.90  3.000
 ELX  H5   C19  H4   106.36  3.000
 ELX  H6   C19  C18  112.13  3.000
 ELX  H5   C19  C18  111.11  3.000
 ELX  H4   C19  C18  111.02  3.000
 ELX  C17  C18  C19  120.83  3.000
 ELX  C19  C18  C20  114.32  3.000
 ELX  C17  C18  C20  124.86  3.000
 ELX  H7   C17  C16  114.52  3.000
 ELX  H7   C17  C18  117.24  3.000
 ELX  C16  C17  C18  128.22  3.000
 ELX  H9   C16  H8   106.23  3.000
 ELX  H9   C16  C15  108.82  3.000
 ELX  H8   C16  C15  109.31  3.000
 ELX  H9   C16  C17  111.85  3.000
 ELX  H8   C16  C17  108.72  3.000
 ELX  C15  C16  C17  111.75  3.000
 ELX  H12  C14  H11  107.70  3.000
 ELX  H12  C14  H10  107.38  3.000
 ELX  H11  C14  H10  106.24  3.000
 ELX  H12  C14  C13  113.66  3.000
 ELX  H11  C14  C13  110.42  3.000
 ELX  H10  C14  C13  111.09  3.000
 ELX  C12  C13  C15  120.28  3.000
 ELX  C15  C13  C14  114.95  3.000
 ELX  C12  C13  C14  124.77  3.000
 ELX  H14  C15  H13  106.60  3.000
 ELX  H14  C15  C13  109.42  3.000
 ELX  H13  C15  C13  110.32  3.000
 ELX  H14  C15  C16  108.89  3.000
 ELX  H13  C15  C16  108.52  3.000
 ELX  C13  C15  C16  112.88  3.000
 ELX  H15  C12  C11  114.55  3.000
 ELX  H15  C12  C13  117.17  3.000
 ELX  C11  C12  C13  128.27  3.000
 ELX  H17  C11  H16  106.33  3.000
 ELX  H17  C11  C9   109.04  3.000
 ELX  H16  C11  C9   109.29  3.000
 ELX  H17  C11  C12  111.75  3.000
 ELX  H16  C11  C12  108.80  3.000
 ELX  C9   C11  C12  111.48  3.000
 ELX  H19  C9   H18  106.57  3.000
 ELX  H19  C9   C8   109.56  3.000
 ELX  H18  C9   C8   109.71  3.000
 ELX  H19  C9   C11  108.59  3.000
 ELX  H18  C9   C11  108.76  3.000
 ELX  C8   C9   C11  113.42  3.000
 ELX  C7   C8   C10  124.41  3.000
 ELX  C7   C8   C9   120.09  3.000
 ELX  C10  C8   C9   115.50  3.000
 ELX  H22  C10  H21  107.49  3.000
 ELX  H22  C10  H20  106.30  3.000
 ELX  H21  C10  H20  107.76  3.000
 ELX  H22  C10  C8   111.32  3.000
 ELX  H21  C10  C8   113.36  3.000
 ELX  H20  C10  C8   110.29  3.000
 ELX  H23  C7   C6   114.60  3.000
 ELX  H23  C7   C8   117.21  3.000
 ELX  C6   C7   C8   128.17  3.000
 ELX  H25  C6   H24  106.28  3.000
 ELX  H25  C6   C5   109.48  3.000
 ELX  H24  C6   C5   109.01  3.000
 ELX  H25  C6   C7   108.34  3.000
 ELX  H24  C6   C7   111.97  3.000
 ELX  C5   C6   C7   111.59  3.000
 ELX  H27  C5   H26  106.66  3.000
 ELX  H27  C5   C3   110.09  3.000
 ELX  H26  C5   C3   109.29  3.000
 ELX  H27  C5   C6   108.57  3.000
 ELX  H26  C5   C6   108.82  3.000
 ELX  C3   C5   C6   113.20  3.000
 ELX  C2   C3   C4   124.94  3.000
 ELX  C2   C3   C5   120.04  3.000
 ELX  C4   C3   C5   115.02  3.000
 ELX  H30  C4   H29  107.45  3.000
 ELX  H30  C4   H28  107.68  3.000
 ELX  H29  C4   H28  106.37  3.000
 ELX  H30  C4   C3   113.71  3.000
 ELX  H29  C4   C3   111.11  3.000
 ELX  H28  C4   C3   110.18  3.000
 ELX  H31  C2   C1   114.33  3.000
 ELX  H31  C2   C3   117.71  3.000
 ELX  C1   C2   C3   127.94  3.000
 ELX  H33  C1   H32  106.43  3.000
 ELX  H33  C1   O1   110.61  3.000
 ELX  H32  C1   O1   111.30  3.000
 ELX  H33  C1   C2   108.64  3.000
 ELX  H32  C1   C2   111.45  3.000
 ELX  O1   C1   C2   108.38  3.000
 ELX  H34  O1   C1   107.84  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
 ELX  Var_01  C16  C17  C18  C20    -0.84   0.0  2
 ELX  Var_02  C11  C12  C13  C14    -1.80   0.0  2
 ELX  Var_03  C6   C7   C8   C9   -179.76   0.0  2
 ELX  Var_04  C1   C2   C3   C5    179.15   0.0  2
 ELX  Var_05  C15  C16  C17  C18  -110.74  30.0  3
 ELX  Var_06  C13  C15  C16  C17  -173.33  30.0  2
 ELX  Var_07  C12  C13  C15  C16  -103.69  30.0  3
 ELX  Var_08  C9   C11  C12  C13  -113.30  30.0  3
 ELX  Var_09  C8   C9   C11  C12   179.29  30.0  2
 ELX  Var_10  C10  C8   C9   C11    64.44  30.0  2
 ELX  Var_11  C5   C6   C7   C8    104.52  30.0  2
 ELX  Var_12  C3   C5   C6   C7    174.48  30.0  3
 ELX  Var_13  C4   C3   C5   C6    -72.22  30.0  3
 ELX  Var_14  O1   C1   C2   C3    124.46  30.0  2
 ELX  Var_15  H4   C19  C18  C20   -59.63  30.0  3
 ELX  Var_16  H1   C20  C18  C19    58.64  30.0  3
 ELX  Var_17  H10  C14  C13  C15   -51.37  30.0  3
 ELX  Var_18  H20  C10  C8   C9     52.25  30.0  3
 ELX  Var_19  H28  C4   C3   C5    -59.39  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
 ELX  plan-1  C5   0.020
 ELX  plan-1  C3   0.020
 ELX  plan-1  C4   0.020
 ELX  plan-1  C2   0.020
 ELX  plan-1  C1   0.020
 ELX  plan-1  H31  0.020
 ELX  plan-2  C9   0.020
 ELX  plan-2  C8   0.020
 ELX  plan-2  C10  0.020
 ELX  plan-2  C7   0.020
 ELX  plan-2  C6   0.020
 ELX  plan-2  H23  0.020
 ELX  plan-3  C14  0.020
 ELX  plan-3  C13  0.020
 ELX  plan-3  C15  0.020
 ELX  plan-3  C12  0.020
 ELX  plan-3  C11  0.020
 ELX  plan-3  H15  0.020
 ELX  plan-4  C20  0.020
 ELX  plan-4  C19  0.020
 ELX  plan-4  C18  0.020
 ELX  plan-4  C17  0.020
 ELX  plan-4  C16  0.020
 ELX  plan-4  H7   0.020

