# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 20:32:05 2022
#   Inital geometry file: a 103 line input string
#   Ligand name: (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)=CCC\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
 FOF  FOF  (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol  ligand  42  16  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FOF
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
 FOF  C1   C  CH3   0  -0.719  -4.6811   1.9054  -0.8628
 FOF  C2   C  C     0   0.078  -5.2346   0.5700  -0.4612
 FOF  C3   C  CH3   0  -0.706  -6.7143   0.5673  -0.2052
 FOF  C4   C  C1    0  -0.254  -4.5114  -0.5446  -0.3251
 FOF  C5   C  CH2   0  -0.489  -3.0356  -0.7152  -0.5062
 FOF  C6   C  CH2   0  -0.483  -2.3358  -0.9874   0.8347
 FOF  C7   C  C     0   0.114  -0.8502  -1.1998   0.7063
 FOF  C8   C  CH3   0  -0.734  -0.4334  -2.4469  -0.0167
 FOF  C9   C  C1    0  -0.270  -0.0015  -0.3009   1.2125
 FOF  C10  C  CH2   0  -0.490   1.4940  -0.3039   1.1584
 FOF  C11  C  CH2   0  -0.484   2.0224   0.7652   0.1871
 FOF  C12  C  C     0   0.121   3.5227   0.8960   0.2199
 FOF  C13  C  CH3   0  -0.731   4.0696   1.6189   1.4153
 FOF  C14  C  C1    0  -0.311   4.2607   0.3866  -0.7699
 FOF  C15  C  CH2   0  -0.207   5.7467   0.4221  -0.9146
 FOF  O1   O  OH1   0  -0.676   6.2248  -0.9116  -0.9751
 FOF  H1   H  HCH3  0   0.233  -5.2125   2.2936  -1.7352
 FOF  H2   H  HCH3  0   0.235  -4.8283   2.6350  -0.0623
 FOF  H3   H  HCH3  0   0.238  -3.6197   1.8848  -1.1010
 FOF  H4   H  HCH3  0   0.230  -7.2678   0.8720  -1.0976
 FOF  H5   H  HCH3  0   0.236  -7.0778  -0.4141   0.0987
 FOF  H6   H  HCH3  0   0.230  -6.9769   1.2826   0.5790
 FOF  H7   H  H     0   0.220  -5.0358  -1.4460  -0.0133
 FOF  H8   H  HCH2  0   0.234  -2.8596  -1.5537  -1.1869
 FOF  H9   H  HCH2  0   0.234  -2.5815   0.1612  -0.9721
 FOF  H10  H  HCH2  0   0.234  -2.5303  -0.1466   1.5052
 FOF  H11  H  HCH2  0   0.225  -2.7940  -1.8697   1.2969
 FOF  H12  H  HCH3  0   0.240  -0.7022  -2.3993  -1.0744
 FOF  H13  H  HCH3  0   0.242   0.6369  -2.6355   0.0349
 FOF  H14  H  HCH3  0   0.234  -0.9469  -3.3195   0.3940
 FOF  H15  H  H     0   0.221  -0.4327   0.5700   1.7025
 FOF  H16  H  HCH2  0   0.233   1.8826  -0.1065   2.1622
 FOF  H17  H  HCH2  0   0.239   1.8901  -1.2758   0.8597
 FOF  H18  H  HCH2  0   0.239   1.6867   0.5135  -0.8214
 FOF  H19  H  HCH2  0   0.232   1.5664   1.7289   0.4397
 FOF  H20  H  HCH3  0   0.239   3.6335   1.2326   2.3383
 FOF  H21  H  HCH3  0   0.243   5.1511   1.5520   1.5098
 FOF  H22  H  HCH3  0   0.243   3.8063   2.6785   1.3703
 FOF  H23  H  H     0   0.228   3.7379  -0.1021  -1.5890
 FOF  H24  H  HCH2  0   0.205   5.9970   0.9636  -1.8366
 FOF  H25  H  HCH2  0   0.202   6.2150   0.9758  -0.0937
 FOF  H26  H  HOH1  0   0.452   7.1432  -0.8814  -1.2584

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
 FOF  C1   C2   single  1.500  0.020  1.500
 FOF  C3   C2   single  1.502  0.020  1.502
 FOF  C2   C4   double  1.336  0.020  1.336
 FOF  C4   C5   single  1.497  0.020  1.497
 FOF  C5   C6   single  1.537  0.020  1.537
 FOF  C6   C7   single  1.506  0.020  1.506
 FOF  C8   C7   single  1.501  0.020  1.501
 FOF  C7   C9   double  1.336  0.020  1.336
 FOF  C9   C10  single  1.496  0.020  1.496
 FOF  C15  C14  single  1.493  0.020  1.493
 FOF  C15  O1   single  1.418  0.020  1.418
 FOF  C10  C11  single  1.538  0.020  1.538
 FOF  C14  C12  double  1.336  0.020  1.336
 FOF  C13  C12  single  1.500  0.020  1.500
 FOF  C12  C11  single  1.506  0.020  1.506
 FOF  C1   H1   single  0.970  0.020  1.090
 FOF  C1   H2   single  0.970  0.020  1.090
 FOF  C1   H3   single  0.970  0.020  1.090
 FOF  C3   H4   single  0.970  0.020  1.090
 FOF  C3   H5   single  0.970  0.020  1.090
 FOF  C3   H6   single  0.970  0.020  1.090
 FOF  C4   H7   single  0.930  0.020  1.080
 FOF  C5   H8   single  0.970  0.020  1.090
 FOF  C5   H9   single  0.970  0.020  1.090
 FOF  C6   H10  single  0.970  0.020  1.090
 FOF  C6   H11  single  0.970  0.020  1.090
 FOF  C8   H12  single  0.970  0.020  1.090
 FOF  C8   H13  single  0.970  0.020  1.090
 FOF  C8   H14  single  0.970  0.020  1.090
 FOF  C9   H15  single  0.930  0.020  1.080
 FOF  C10  H16  single  0.970  0.020  1.090
 FOF  C10  H17  single  0.970  0.020  1.090
 FOF  C11  H18  single  0.970  0.020  1.090
 FOF  C11  H19  single  0.970  0.020  1.090
 FOF  C13  H20  single  0.970  0.020  1.090
 FOF  C13  H21  single  0.970  0.020  1.090
 FOF  C13  H22  single  0.970  0.020  1.090
 FOF  C14  H23  single  0.930  0.020  1.080
 FOF  C15  H24  single  0.970  0.020  1.090
 FOF  C15  H25  single  0.970  0.020  1.090
 FOF  O1   H26  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
 FOF  H3   C1   H2   107.72  3.000
 FOF  H3   C1   H1   107.84  3.000
 FOF  H2   C1   H1   106.39  3.000
 FOF  H3   C1   C2   113.68  3.000
 FOF  H2   C1   C2   110.39  3.000
 FOF  H1   C1   C2   110.52  3.000
 FOF  C4   C2   C3   120.97  3.000
 FOF  C4   C2   C1   124.77  3.000
 FOF  C3   C2   C1   114.25  3.000
 FOF  H6   C3   H5   108.01  3.000
 FOF  H6   C3   H4   106.35  3.000
 FOF  H5   C3   H4   108.04  3.000
 FOF  H6   C3   C2   110.96  3.000
 FOF  H5   C3   C2   112.20  3.000
 FOF  H4   C3   C2   111.05  3.000
 FOF  H7   C4   C5   114.54  3.000
 FOF  H7   C4   C2   117.35  3.000
 FOF  C5   C4   C2   128.08  3.000
 FOF  H9   C5   H8   106.43  3.000
 FOF  H9   C5   C6   108.98  3.000
 FOF  H8   C5   C6   109.50  3.000
 FOF  H9   C5   C4   111.74  3.000
 FOF  H8   C5   C4   108.74  3.000
 FOF  C6   C5   C4   111.32  3.000
 FOF  H11  C6   H10  106.62  3.000
 FOF  H11  C6   C7   109.56  3.000
 FOF  H10  C6   C7   109.66  3.000
 FOF  H11  C6   C5   108.66  3.000
 FOF  H10  C6   C5   108.54  3.000
 FOF  C7   C6   C5   113.56  3.000
 FOF  C9   C7   C8   124.42  3.000
 FOF  C9   C7   C6   119.96  3.000
 FOF  C8   C7   C6   115.61  3.000
 FOF  H14  C8   H13  107.82  3.000
 FOF  H14  C8   H12  106.44  3.000
 FOF  H13  C8   H12  107.19  3.000
 FOF  H14  C8   C7   110.61  3.000
 FOF  H13  C8   C7   113.24  3.000
 FOF  H12  C8   C7   111.22  3.000
 FOF  H15  C9   C10  114.45  3.000
 FOF  H15  C9   C7   117.21  3.000
 FOF  C10  C9   C7   128.30  3.000
 FOF  H17  C10  H16  106.43  3.000
 FOF  H17  C10  C11  108.76  3.000
 FOF  H16  C10  C11  109.38  3.000
 FOF  H17  C10  C9   111.99  3.000
 FOF  H16  C10  C9   108.74  3.000
 FOF  C11  C10  C9   111.39  3.000
 FOF  H19  C11  H18  106.72  3.000
 FOF  H19  C11  C12  109.46  3.000
 FOF  H18  C11  C12  110.26  3.000
 FOF  H19  C11  C10  108.84  3.000
 FOF  H18  C11  C10  108.50  3.000
 FOF  C12  C11  C10  112.87  3.000
 FOF  C14  C12  C13  124.95  3.000
 FOF  C13  C12  C11  114.98  3.000
 FOF  C14  C12  C11  120.07  3.000
 FOF  H22  C13  H21  107.63  3.000
 FOF  H22  C13  H20  106.36  3.000
 FOF  H21  C13  H20  107.58  3.000
 FOF  H22  C13  C12  110.28  3.000
 FOF  H21  C13  C12  113.71  3.000
 FOF  H20  C13  C12  110.95  3.000
 FOF  H23  C14  C15  114.58  3.000
 FOF  H23  C14  C12  117.64  3.000
 FOF  C15  C14  C12  127.78  3.000
 FOF  H25  C15  H24  106.41  3.000
 FOF  H25  C15  O1   111.30  3.000
 FOF  H24  C15  O1   110.55  3.000
 FOF  H25  C15  C14  111.39  3.000
 FOF  H24  C15  C14  108.66  3.000
 FOF  O1   C15  C14  108.50  3.000
 FOF  H26  O1   C15  107.76  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
 FOF  Var_01  C5   C4   C2   C1      1.28   0.0  2
 FOF  Var_02  C10  C9   C7   C6   -178.11   0.0  2
 FOF  Var_03  C15  C14  C12  C11   179.70   0.0  2
 FOF  Var_04  C6   C5   C4   C2    110.69  30.0  3
 FOF  Var_05  C7   C6   C5   C4    178.63  30.0  3
 FOF  Var_06  C8   C7   C6   C5    -67.26  30.0  3
 FOF  Var_07  C11  C10  C9   C7    107.57  30.0  3
 FOF  Var_08  C12  C11  C10  C9    173.63  30.0  3
 FOF  Var_09  C14  C12  C11  C10   104.37  30.0  2
 FOF  Var_10  O1   C15  C14  C12   120.66  30.0  1
 FOF  Var_11  H4   C3   C2   C1     59.86  30.0  3
 FOF  Var_12  H1   C1   C2   C3    -55.28  30.0  3
 FOF  Var_13  H12  C8   C7   C6     67.42  30.0  3
 FOF  Var_14  H20  C13  C12  C11    48.47  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
 FOF  plan-1  C1   0.020
 FOF  plan-1  C2   0.020
 FOF  plan-1  C3   0.020
 FOF  plan-1  C4   0.020
 FOF  plan-1  C5   0.020
 FOF  plan-1  H7   0.020
 FOF  plan-2  C6   0.020
 FOF  plan-2  C7   0.020
 FOF  plan-2  C8   0.020
 FOF  plan-2  C9   0.020
 FOF  plan-2  C10  0.020
 FOF  plan-2  H15  0.020
 FOF  plan-3  C11  0.020
 FOF  plan-3  C12  0.020
 FOF  plan-3  C13  0.020
 FOF  plan-3  C14  0.020
 FOF  plan-3  C15  0.020
 FOF  plan-3  H23  0.020

