# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 11:25:57 2020
#   Inital geometry file: a 101 line input string
#   Ligand name: (6E,10E)-2,6,10-trimethyldodeca-2,6,10-triene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C\C=C(C)\CC\C=C(C)\CCC=C(C)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
 FAR  FAR  (6E,10E)-2,6,10-trimethyldodeca-2,6,10-triene  ligand  41  15  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_FAR
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
 FAR  C1    C  CH3   0  -0.713  -0.3893   1.3354   6.1007
 FAR  C2    C  C1    0  -0.286  -0.3935   1.0782   4.6278
 FAR  C3    C  C     0   0.119  -0.5847  -0.0801   3.9898
 FAR  C5    C  CH2   0  -0.477  -0.5274  -0.1300   2.4852
 FAR  C6    C  CH2   0  -0.494   0.7026  -0.8766   1.9444
 FAR  C7    C  C1    0  -0.270   0.6896  -0.9555   0.4481
 FAR  C8    C  C     0   0.112   1.3077  -0.1445  -0.4138
 FAR  C9    C  CH2   0  -0.481   1.1371  -0.3364  -1.8977
 FAR  C11   C  CH2   0  -0.488   0.1907   0.6968  -2.5317
 FAR  C12   C  C1    0  -0.259   0.1458   0.5662  -4.0227
 FAR  C13   C  C     0   0.081  -0.8357   0.0560  -4.7721
 FAR  C14   C  CH3   0  -0.705  -0.7051  -0.0272  -6.2656
 FAR  C15   C  CH3   0  -0.720  -2.1300  -0.4796  -4.2354
 FAR  C4    C  CH3   0  -0.731  -0.8485  -1.3914   4.6704
 FAR  C10   C  CH3   0  -0.730   2.1801   1.0081  -0.0113
 FAR  H11   H  HCH3  0   0.234  -0.6295   0.4550   6.6943
 FAR  H12A  H  HCH3  0   0.235   0.5891   1.6953   6.4284
 FAR  H13   H  HCH3  0   0.234  -1.1069   2.1169   6.3606
 FAR  H2    H  H     0   0.219  -0.2113   1.9569   4.0129
 FAR  H51   H  HCH2  0   0.225  -1.4316  -0.6125   2.0974
 FAR  H52   H  HCH2  0   0.232  -0.5182   0.8858   2.0824
 FAR  H61   H  HCH2  0   0.234   1.6037  -0.3829   2.3139
 FAR  H62   H  HCH2  0   0.235   0.7231  -1.8919   2.3484
 FAR  H7    H  H     0   0.219   0.0741  -1.7502   0.0319
 FAR  H91   H  HCH2  0   0.225   2.1130  -0.2734  -2.3921
 FAR  H92   H  HCH2  0   0.234   0.7477  -1.3359  -2.1071
 FAR  H111  H  HCH2  0   0.235  -0.7993   0.5823  -2.0872
 FAR  H112  H  HCH2  0   0.232   0.5285   1.7053  -2.2744
 FAR  H12   H  H     0   0.220   1.0427   0.9047  -4.5375
 FAR  H141  H  HCH3  0   0.230  -1.5032   0.5339  -6.7591
 FAR  H142  H  HCH3  0   0.235   0.2493   0.3634  -6.6180
 FAR  H143  H  HCH3  0   0.230  -0.7975  -1.0608  -6.6103
 FAR  H151  H  HCH3  0   0.239  -2.2362  -0.3673  -3.1585
 FAR  H152  H  HCH3  0   0.233  -2.9789   0.0193  -4.7097
 FAR  H153  H  HCH3  0   0.235  -2.2289  -1.5428  -4.4694
 FAR  H41   H  HCH3  0   0.241  -0.9889  -1.2963   5.7452
 FAR  H42   H  HCH3  0   0.233  -1.7435  -1.8652   4.2590
 FAR  H43   H  HCH3  0   0.238  -0.0266  -2.0940   4.5127
 FAR  H101  H  HCH3  0   0.240   2.2229   1.1608   1.0653
 FAR  H102  H  HCH3  0   0.236   3.2022   0.8611  -0.3703
 FAR  H103  H  HCH3  0   0.237   1.8283   1.9410  -0.4578

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
 FAR  C1   C2    single  1.495  0.020  1.495
 FAR  C1   H11   single  0.970  0.020  1.090
 FAR  C1   H12A  single  0.970  0.020  1.090
 FAR  C1   H13   single  0.970  0.020  1.090
 FAR  C2   C3    double  1.336  0.020  1.336
 FAR  C2   H2    single  0.930  0.020  1.080
 FAR  C3   C5    single  1.506  0.020  1.506
 FAR  C3   C4    single  1.501  0.020  1.501
 FAR  C5   C6    single  1.537  0.020  1.537
 FAR  C5   H51   single  0.970  0.020  1.090
 FAR  C5   H52   single  0.970  0.020  1.090
 FAR  C6   C7    single  1.498  0.020  1.498
 FAR  C6   H61   single  0.970  0.020  1.090
 FAR  C6   H62   single  0.970  0.020  1.090
 FAR  C7   C8    double  1.335  0.020  1.335
 FAR  C7   H7    single  0.930  0.020  1.080
 FAR  C8   C9    single  1.506  0.020  1.506
 FAR  C8   C10   single  1.500  0.020  1.500
 FAR  C9   C11   single  1.538  0.020  1.538
 FAR  C9   H91   single  0.970  0.020  1.090
 FAR  C9   H92   single  0.970  0.020  1.090
 FAR  C11  C12   single  1.497  0.020  1.497
 FAR  C11  H111  single  0.970  0.020  1.090
 FAR  C11  H112  single  0.970  0.020  1.090
 FAR  C12  C13   double  1.336  0.020  1.336
 FAR  C12  H12   single  0.930  0.020  1.080
 FAR  C13  C14   single  1.502  0.020  1.502
 FAR  C13  C15   single  1.500  0.020  1.500
 FAR  C14  H141  single  0.970  0.020  1.090
 FAR  C14  H142  single  0.970  0.020  1.090
 FAR  C14  H143  single  0.970  0.020  1.090
 FAR  C15  H151  single  0.970  0.020  1.090
 FAR  C15  H152  single  0.970  0.020  1.090
 FAR  C15  H153  single  0.970  0.020  1.090
 FAR  C4   H41   single  0.970  0.020  1.090
 FAR  C4   H42   single  0.970  0.020  1.090
 FAR  C4   H43   single  0.970  0.020  1.090
 FAR  C10  H101  single  0.970  0.020  1.090
 FAR  C10  H102  single  0.970  0.020  1.090
 FAR  C10  H103  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
 FAR  H13   C1   H12A  106.33  3.000
 FAR  H13   C1   H11   107.69  3.000
 FAR  H12A  C1   H11   107.48  3.000
 FAR  H13   C1   C2    110.83  3.000
 FAR  H12A  C1   C2    110.76  3.000
 FAR  H11   C1   C2    113.42  3.000
 FAR  H2    C2   C3    117.02  3.000
 FAR  H2    C2   C1    114.67  3.000
 FAR  C3    C2   C1    128.31  3.000
 FAR  C4    C3   C5    115.51  3.000
 FAR  C4    C3   C2    124.48  3.000
 FAR  C5    C3   C2    120.01  3.000
 FAR  H52   C5   H51   106.60  3.000
 FAR  H52   C5   C6    108.37  3.000
 FAR  H51   C5   C6    108.78  3.000
 FAR  H52   C5   C3    109.74  3.000
 FAR  H51   C5   C3    109.67  3.000
 FAR  C6    C5   C3    113.45  3.000
 FAR  H62   C6   H61   106.24  3.000
 FAR  H62   C6   C7    108.69  3.000
 FAR  H61   C6   C7    111.65  3.000
 FAR  H62   C6   C5    109.64  3.000
 FAR  H61   C6   C5    108.76  3.000
 FAR  C7    C6   C5    111.71  3.000
 FAR  H7    C7   C8    117.30  3.000
 FAR  H7    C7   C6    115.17  3.000
 FAR  C8    C7   C6    127.49  3.000
 FAR  C10   C8   C9    115.35  3.000
 FAR  C10   C8   C7    124.23  3.000
 FAR  C9    C8   C7    120.41  3.000
 FAR  H92   C9   H91   106.47  3.000
 FAR  H92   C9   C11   108.43  3.000
 FAR  H91   C9   C11   108.88  3.000
 FAR  H92   C9   C8    110.22  3.000
 FAR  H91   C9   C8    109.65  3.000
 FAR  C11   C9   C8    112.97  3.000
 FAR  H112  C11  H111  106.32  3.000
 FAR  H112  C11  C12   108.89  3.000
 FAR  H111  C11  C12   111.66  3.000
 FAR  H112  C11  C9    109.41  3.000
 FAR  H111  C11  C9    108.66  3.000
 FAR  C12   C11  C9    111.74  3.000
 FAR  H12   C12  C13   117.32  3.000
 FAR  H12   C12  C11   114.78  3.000
 FAR  C13   C12  C11   127.87  3.000
 FAR  C15   C13  C14   114.27  3.000
 FAR  C15   C13  C12   124.72  3.000
 FAR  C14   C13  C12   121.01  3.000
 FAR  H143  C14  H142  108.12  3.000
 FAR  H143  C14  H141  106.33  3.000
 FAR  H142  C14  H141  108.03  3.000
 FAR  H143  C14  C13   111.01  3.000
 FAR  H142  C14  C13   112.20  3.000
 FAR  H141  C14  C13   110.92  3.000
 FAR  H153  C15  H152  106.31  3.000
 FAR  H153  C15  H151  107.67  3.000
 FAR  H152  C15  H151  107.86  3.000
 FAR  H153  C15  C13   110.41  3.000
 FAR  H152  C15  C13   110.61  3.000
 FAR  H151  C15  C13   113.67  3.000
 FAR  H43   C4   H42   106.44  3.000
 FAR  H43   C4   H41   107.20  3.000
 FAR  H42   C4   H41   107.70  3.000
 FAR  H43   C4   C3    111.36  3.000
 FAR  H42   C4   C3    110.61  3.000
 FAR  H41   C4   C3    113.22  3.000
 FAR  H103  C10  H102  106.36  3.000
 FAR  H103  C10  H101  107.28  3.000
 FAR  H102  C10  H101  107.88  3.000
 FAR  H103  C10  C8    111.05  3.000
 FAR  H102  C10  C8    110.62  3.000
 FAR  H101  C10  C8    113.33  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
 FAR  Var_01  C5    C3   C2   C1   -179.00   0.0  2
 FAR  Var_02  C9    C8   C7   C6   -177.34   0.0  2
 FAR  Var_03  C14   C13  C12  C11  -178.64   0.0  2
 FAR  Var_04  C6    C5   C3   C2    110.30  30.0  3
 FAR  Var_05  C7    C6   C5   C3    177.48  30.0  3
 FAR  Var_06  C8    C7   C6   C5     96.03  30.0  3
 FAR  Var_07  C11   C9   C8   C7    103.97  30.0  3
 FAR  Var_08  C12   C11  C9   C8    174.39  30.0  3
 FAR  Var_09  C13   C12  C11  C9    105.78  30.0  3
 FAR  Var_10  H41   C4   C3   C2      6.87  30.0  3
 FAR  Var_11  H11   C1   C2   C3     -3.61  30.0  3
 FAR  Var_12  H101  C10  C8   C7     -3.15  30.0  3
 FAR  Var_13  H141  C14  C13  C12  -120.76  30.0  3
 FAR  Var_14  H151  C15  C13  C12     3.31  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
 FAR  plan-1  C1   0.020
 FAR  plan-1  C2   0.020
 FAR  plan-1  C3   0.020
 FAR  plan-1  C5   0.020
 FAR  plan-1  C4   0.020
 FAR  plan-1  H2   0.020
 FAR  plan-2  C6   0.020
 FAR  plan-2  C7   0.020
 FAR  plan-2  C8   0.020
 FAR  plan-2  C9   0.020
 FAR  plan-2  C10  0.020
 FAR  plan-2  H7   0.020
 FAR  plan-3  C11  0.020
 FAR  plan-3  C12  0.020
 FAR  plan-3  C13  0.020
 FAR  plan-3  C14  0.020
 FAR  plan-3  C15  0.020
 FAR  plan-3  H12  0.020

