# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 06:33:35 2022
#   Inital geometry file: a 125 line input string
#   Ligand name: 2-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)=CCCC(/C)=C/CCC(/C)=C/COC(CO)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
 FQ0  FQ0  2-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1,3-diol  ligand  53  21  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FQ0
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
 FQ0  C10  C  CH3   0  -0.732  18.7560  -16.3250  39.3547
 FQ0  C12  C  C1    0  -0.271  21.0545  -18.7783  39.8356
 FQ0  C13  C  C     0   0.135  20.5453  -19.7056  39.0195
 FQ0  C14  C  CH3   0  -0.739  20.8175  -19.7824  37.5467
 FQ0  C15  C  CH2   0  -0.492  19.6091  -20.7572  39.5534
 FQ0  C16  C  CH2   0  -0.500  20.0866  -22.2004  39.3256
 FQ0  C17  C  C1    0  -0.237  21.4080  -22.4650  39.9745
 FQ0  C20  C  CH3   0  -0.724  22.6980  -23.2444  37.9591
 FQ0  C31  C  CH2   0  -0.192  17.0917  -14.4916  34.7282
 FQ0  O6   O  OH1   0  -0.661  18.3719  -11.7653  35.0774
 FQ0  C2   C  CH2   0  -0.175  18.8782  -12.7316  34.1895
 FQ0  C3   C  CH1   0   0.013  18.5764  -14.1412  34.6655
 FQ0  O7   O  OH1   0  -0.660  16.4685  -13.8725  35.8259
 FQ0  O5   O  O2    0  -0.486  19.2553  -14.3449  35.8811
 FQ0  C6   C  CH2   0  -0.198  19.2543  -15.6783  36.3501
 FQ0  C7   C  C1    0  -0.298  20.2855  -15.8049  37.4216
 FQ0  C8   C  C     0   0.122  20.0903  -16.1063  38.7082
 FQ0  C9   C  CH2   0  -0.495  21.2830  -16.2637  39.6230
 FQ0  C11  C  CH2   0  -0.479  21.9598  -17.6386  39.4901
 FQ0  C18  C  C     0   0.078  22.5369  -22.9033  39.4111
 FQ0  C19  C  CH3   0  -0.703  23.7815  -23.0979  40.2288
 FQ0  H1   H  HCH3  0   0.239  18.6038  -15.5888  40.1479
 FQ0  H2   H  HCH3  0   0.238  17.9138  -16.2550  38.6696
 FQ0  H3   H  HCH3  0   0.245  18.7211  -17.3058  39.8332
 FQ0  H4   H  H     0   0.217  20.7670  -18.8273  40.8843
 FQ0  H5   H  HCH3  0   0.241  21.3804  -18.9321  37.1683
 FQ0  H6   H  HCH3  0   0.243  21.3781  -20.6857  37.2950
 FQ0  H7   H  HCH3  0   0.232  19.8806  -19.8332  36.9857
 FQ0  H8   H  HCH2  0   0.229  19.4495  -20.5978  40.6232
 FQ0  H9   H  HCH2  0   0.232  18.6305  -20.6432  39.0731
 FQ0  H10  H  HCH2  0   0.239  19.3324  -22.8694  39.7530
 FQ0  H11  H  HCH2  0   0.234  20.1099  -22.4230  38.2580
 FQ0  H12  H  H     0   0.214  21.4354  -22.2526  41.0419
 FQ0  H13  H  HCH3  0   0.237  23.0016  -24.2881  37.8425
 FQ0  H14  H  HCH3  0   0.237  21.7954  -23.0957  37.3699
 FQ0  H15  H  HCH3  0   0.232  23.4921  -22.6419  37.5105
 FQ0  H16  H  HCH2  0   0.203  16.6433  -14.1947  33.7693
 FQ0  H17  H  HCH2  0   0.208  16.9913  -15.5836  34.7817
 FQ0  H18  H  HOH1  0   0.450  18.6521  -10.9021  34.7609
 FQ0  H19  H  HCH2  0   0.205  19.9668  -12.6406  34.0748
 FQ0  H20  H  HCH2  0   0.192  18.4489  -12.6285  33.1834
 FQ0  H21  H  HCH1  0   0.207  18.9911  -14.8003  33.8832
 FQ0  H22  H  HOH1  0   0.450  15.5826  -14.2365  35.9041
 FQ0  H23  H  HCH2  0   0.213  18.2645  -15.9720  36.7131
 FQ0  H24  H  HCH2  0   0.201  19.5034  -16.3663  35.5277
 FQ0  H25  H  H     0   0.225  21.3099  -15.6475  37.0897
 FQ0  H26  H  HCH2  0   0.243  22.0274  -15.4953  39.4004
 FQ0  H27  H  HCH2  0   0.232  20.9782  -16.1090  40.6619
 FQ0  H28  H  HCH2  0   0.235  22.8248  -17.6534  40.1610
 FQ0  H29  H  HCH2  0   0.232  22.3571  -17.7351  38.4789
 FQ0  H30  H  HCH3  0   0.234  23.6288  -22.8434  41.2773
 FQ0  H31  H  HCH3  0   0.228  24.1260  -24.1342  40.1788
 FQ0  H32  H  HCH3  0   0.228  24.6003  -22.4822  39.8473

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
 FQ0  C2   C3   single  1.518  0.020  1.518
 FQ0  C2   O6   single  1.407  0.020  1.407
 FQ0  C31  C3   single  1.527  0.020  1.527
 FQ0  C31  O7   single  1.406  0.020  1.406
 FQ0  C3   O5   single  1.407  0.020  1.407
 FQ0  O5   C6   single  1.413  0.020  1.413
 FQ0  C6   C7   single  1.492  0.020  1.492
 FQ0  C14  C13  single  1.500  0.020  1.500
 FQ0  C7   C8   double  1.336  0.020  1.336
 FQ0  C13  C15  single  1.506  0.020  1.506
 FQ0  C13  C12  double  1.336  0.020  1.336
 FQ0  C16  C15  single  1.537  0.020  1.537
 FQ0  C16  C17  single  1.496  0.020  1.496
 FQ0  C8   C9   single  1.511  0.020  1.511
 FQ0  C8   C10  single  1.499  0.020  1.499
 FQ0  C20  C18  single  1.500  0.020  1.500
 FQ0  C11  C12  single  1.496  0.020  1.496
 FQ0  C11  C9   single  1.538  0.020  1.538
 FQ0  C17  C18  double  1.336  0.020  1.336
 FQ0  C18  C19  single  1.502  0.020  1.502
 FQ0  C10  H1   single  0.970  0.020  1.090
 FQ0  C10  H2   single  0.970  0.020  1.090
 FQ0  C10  H3   single  0.970  0.020  1.090
 FQ0  C12  H4   single  0.930  0.020  1.080
 FQ0  C14  H5   single  0.970  0.020  1.090
 FQ0  C14  H6   single  0.970  0.020  1.090
 FQ0  C14  H7   single  0.970  0.020  1.090
 FQ0  C15  H8   single  0.970  0.020  1.090
 FQ0  C15  H9   single  0.970  0.020  1.090
 FQ0  C16  H10  single  0.970  0.020  1.090
 FQ0  C16  H11  single  0.970  0.020  1.090
 FQ0  C17  H12  single  0.930  0.020  1.080
 FQ0  C20  H13  single  0.970  0.020  1.090
 FQ0  C20  H14  single  0.970  0.020  1.090
 FQ0  C20  H15  single  0.970  0.020  1.090
 FQ0  C31  H16  single  0.970  0.020  1.090
 FQ0  C31  H17  single  0.970  0.020  1.090
 FQ0  O6   H18  single  0.850  0.020  0.980
 FQ0  C2   H19  single  0.970  0.020  1.090
 FQ0  C2   H20  single  0.970  0.020  1.090
 FQ0  C3   H21  single  0.970  0.020  1.090
 FQ0  O7   H22  single  0.850  0.020  0.980
 FQ0  C6   H23  single  0.970  0.020  1.090
 FQ0  C6   H24  single  0.970  0.020  1.090
 FQ0  C7   H25  single  0.930  0.020  1.080
 FQ0  C9   H26  single  0.970  0.020  1.090
 FQ0  C9   H27  single  0.970  0.020  1.090
 FQ0  C11  H28  single  0.970  0.020  1.090
 FQ0  C11  H29  single  0.970  0.020  1.090
 FQ0  C19  H30  single  0.970  0.020  1.090
 FQ0  C19  H31  single  0.970  0.020  1.090
 FQ0  C19  H32  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
 FQ0  H3   C10  H2   108.00  3.000
 FQ0  H3   C10  H1   106.42  3.000
 FQ0  H2   C10  H1   107.81  3.000
 FQ0  H3   C10  C8   110.40  3.000
 FQ0  H2   C10  C8   114.09  3.000
 FQ0  H1   C10  C8   109.80  3.000
 FQ0  H4   C12  C11  114.62  3.000
 FQ0  H4   C12  C13  117.17  3.000
 FQ0  C11  C12  C13  128.19  3.000
 FQ0  C15  C13  C14  115.17  3.000
 FQ0  C15  C13  C12  120.34  3.000
 FQ0  C14  C13  C12  124.49  3.000
 FQ0  H7   C14  H6   106.45  3.000
 FQ0  H7   C14  H5   107.54  3.000
 FQ0  H6   C14  H5   107.50  3.000
 FQ0  H7   C14  C13  110.53  3.000
 FQ0  H6   C14  C13  111.20  3.000
 FQ0  H5   C14  C13  113.30  3.000
 FQ0  H9   C15  H8   106.45  3.000
 FQ0  H9   C15  C16  108.06  3.000
 FQ0  H8   C15  C16  109.10  3.000
 FQ0  H9   C15  C13  109.09  3.000
 FQ0  H8   C15  C13  109.62  3.000
 FQ0  C16  C15  C13  114.21  3.000
 FQ0  H11  C16  H10  105.79  3.000
 FQ0  H11  C16  C17  111.69  3.000
 FQ0  H10  C16  C17  109.33  3.000
 FQ0  H11  C16  C15  110.08  3.000
 FQ0  H10  C16  C15  107.57  3.000
 FQ0  C17  C16  C15  112.10  3.000
 FQ0  H12  C17  C18  117.15  3.000
 FQ0  H12  C17  C16  114.40  3.000
 FQ0  C18  C17  C16  128.44  3.000
 FQ0  H15  C20  H14  107.76  3.000
 FQ0  H15  C20  H13  106.31  3.000
 FQ0  H14  C20  H13  107.65  3.000
 FQ0  H15  C20  C18  110.48  3.000
 FQ0  H14  C20  C18  113.82  3.000
 FQ0  H13  C20  C18  110.49  3.000
 FQ0  H17  C31  H16  105.89  3.000
 FQ0  H17  C31  O7   111.07  3.000
 FQ0  H16  C31  O7   112.41  3.000
 FQ0  H17  C31  C3   108.62  3.000
 FQ0  H16  C31  C3   107.39  3.000
 FQ0  O7   C31  C3   111.22  3.000
 FQ0  H18  O6   C2   107.71  3.000
 FQ0  H20  C2   H19  106.49  3.000
 FQ0  H20  C2   C3   107.25  3.000
 FQ0  H19  C2   C3   107.86  3.000
 FQ0  H20  C2   O6   111.90  3.000
 FQ0  H19  C2   O6   111.45  3.000
 FQ0  C3   C2   O6   111.61  3.000
 FQ0  H21  C3   O5   110.16  3.000
 FQ0  H21  C3   C2   104.92  3.000
 FQ0  O5   C3   C2   108.02  3.000
 FQ0  H21  C3   C31  104.92  3.000
 FQ0  O5   C3   C31  113.61  3.000
 FQ0  C2   C3   C31  114.79  3.000
 FQ0  H22  O7   C31  107.78  3.000
 FQ0  C6   O5   C3   115.02  3.000
 FQ0  H24  C6   H23  106.54  3.000
 FQ0  H24  C6   C7   109.09  3.000
 FQ0  H23  C6   C7   111.35  3.000
 FQ0  H24  C6   O5   109.97  3.000
 FQ0  H23  C6   O5   111.34  3.000
 FQ0  C7   C6   O5   108.53  3.000
 FQ0  H25  C7   C8   117.64  3.000
 FQ0  H25  C7   C6   114.79  3.000
 FQ0  C8   C7   C6   127.57  3.000
 FQ0  C9   C8   C7   119.42  3.000
 FQ0  C9   C8   C10  115.24  3.000
 FQ0  C7   C8   C10  125.35  3.000
 FQ0  H27  C9   H26  106.49  3.000
 FQ0  H27  C9   C11  109.33  3.000
 FQ0  H26  C9   C11  108.13  3.000
 FQ0  H27  C9   C8   109.89  3.000
 FQ0  H26  C9   C8   109.95  3.000
 FQ0  C11  C9   C8   112.83  3.000
 FQ0  H29  C11  H28  106.21  3.000
 FQ0  H29  C11  C9   108.63  3.000
 FQ0  H28  C11  C9   107.86  3.000
 FQ0  H29  C11  C12  111.54  3.000
 FQ0  H28  C11  C12  109.04  3.000
 FQ0  C9   C11  C12  113.26  3.000
 FQ0  C19  C18  C20  114.11  3.000
 FQ0  C19  C18  C17  120.89  3.000
 FQ0  C20  C18  C17  125.01  3.000
 FQ0  H32  C19  H31  106.37  3.000
 FQ0  H32  C19  H30  108.01  3.000
 FQ0  H31  C19  H30  108.03  3.000
 FQ0  H32  C19  C18  110.96  3.000
 FQ0  H31  C19  C18  111.05  3.000
 FQ0  H30  C19  C18  112.18  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
 FQ0  Var_01  C6   C7   C8   C10    -2.80   0.0  2
 FQ0  Var_02  C11  C12  C13  C14     0.86   0.0  2
 FQ0  Var_03  C20  C18  C17  C16    -0.80   0.0  2
 FQ0  Var_04  C11  C9   C8   C10    99.18  30.0  3
 FQ0  Var_05  C16  C15  C13  C12  -121.96  30.0  3
 FQ0  Var_06  C8   C9   C11  C12   -60.91  30.0  3
 FQ0  Var_07  C17  C16  C15  C13    59.71  30.0  1
 FQ0  Var_08  C9   C11  C12  C13   111.22  30.0  2
 FQ0  Var_09  C18  C17  C16  C15  -123.38  30.0  3
 FQ0  Var_10  O6   C2   C3   C31    63.80  30.0  2
 FQ0  Var_11  O7   C31  C3   C2    -74.39  30.0  2
 FQ0  Var_12  C7   C6   O5   C3    165.39  30.0  3
 FQ0  Var_13  C8   C7   C6   O5    116.79  30.0  3
 FQ0  Var_14  H5   C14  C13  C12    -7.08  30.0  3
 FQ0  Var_15  H13  C20  C18  C17  -120.74  30.0  3
 FQ0  Var_16  H30  C19  C18  C17    -0.01  30.0  3
 FQ0  Var_17  H1   C10  C8   C7   -118.95  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
 FQ0  plan-1  C10  0.020
 FQ0  plan-1  C6   0.020
 FQ0  plan-1  C7   0.020
 FQ0  plan-1  C8   0.020
 FQ0  plan-1  C9   0.020
 FQ0  plan-1  H25  0.020
 FQ0  plan-2  C12  0.020
 FQ0  plan-2  C13  0.020
 FQ0  plan-2  C14  0.020
 FQ0  plan-2  C15  0.020
 FQ0  plan-2  C11  0.020
 FQ0  plan-2  H4   0.020
 FQ0  plan-3  C16  0.020
 FQ0  plan-3  C17  0.020
 FQ0  plan-3  C20  0.020
 FQ0  plan-3  C18  0.020
 FQ0  plan-3  C19  0.020
 FQ0  plan-3  H12  0.020

