# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 02:13:55 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: (6E,10E,14E)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C\C=C(/C)CC\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
 GER  GER  (6E,10E,14E)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraene  ligand  54  20  .  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_GER
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
 GER  C1    C  CH3   0  -0.713   8.4403  -0.0194   0.6873
 GER  C2    C  C1    0  -0.284   6.9496  -0.1240   0.6438
 GER  C3    C  C     0   0.114   6.1742  -0.5188  -0.3699
 GER  C4    C  CH3   0  -0.728   6.6821  -0.9577  -1.7121
 GER  C5    C  CH2   0  -0.478   4.6754  -0.5308  -0.2141
 GER  C6    C  CH2   0  -0.491   3.9783   0.6133  -0.9689
 GER  C7    C  C1    0  -0.267   2.4876   0.5280  -0.8534
 GER  C8    C  C     0   0.108   1.6902   1.2177  -0.0338
 GER  C9    C  CH3   0  -0.729   2.1651   2.2648   0.9308
 GER  C10   C  CH2   0  -0.480   0.2063   0.9610  -0.0221
 GER  C11   C  CH2   0  -0.487  -0.2540   0.1273   1.1858
 GER  C12   C  C1    0  -0.275  -1.7470   0.0336   1.2465
 GER  C13   C  C     0   0.118  -2.5208  -0.9913   0.8788
 GER  C14   C  CH3   0  -0.734  -2.0007  -2.2984   0.3550
 GER  C15   C  CH2   0  -0.481  -4.0199  -0.8722   0.9446
 GER  C16   C  CH2   0  -0.491  -4.6861  -0.8649  -0.4416
 GER  C17   C  C1    0  -0.257  -6.1759  -0.7665  -0.3334
 GER  C18   C  C     0   0.081  -6.9441   0.2997  -0.5725
 GER  C19   C  CH3   0  -0.718  -6.4337   1.6310  -1.0390
 GER  C20   C  CH3   0  -0.706  -8.4310   0.2439  -0.3710
 GER  H11   H  HCH3  0   0.234   8.7503   1.0040   0.9113
 GER  H12   H  HCH3  0   0.234   8.8490  -0.6444   1.4848
 GER  H13   H  HCH3  0   0.234   8.9248  -0.3138  -0.2421
 GER  H21   H  H     0   0.219   6.4486   0.1634   1.5655
 GER  H41   H  HCH3  0   0.235   6.3744  -1.9861  -1.9180
 GER  H42   H  HCH3  0   0.236   6.2627  -0.3445  -2.5131
 GER  H43   H  HCH3  0   0.241   7.7654  -0.9128  -1.8022
 GER  H51   H  HCH2  0   0.226   4.2734  -1.4854  -0.5724
 GER  H52   H  HCH2  0   0.233   4.4075  -0.4580   0.8433
 GER  H61   H  HCH2  0   0.234   4.3587   1.5646  -0.5924
 GER  H62   H  HCH2  0   0.233   4.2502   0.5723  -2.0275
 GER  H71   H  H     0   0.220   2.0187  -0.2122  -1.4991
 GER  H91   H  HCH3  0   0.236   1.7367   3.2389   0.6802
 GER  H92   H  HCH3  0   0.236   1.8412   2.0386   1.9494
 GER  H93   H  HCH3  0   0.238   3.2477   2.3737   0.9536
 GER  H101  H  HCH2  0   0.226  -0.3317   1.9154  -0.0177
 GER  H102  H  HCH2  0   0.235  -0.0950   0.4412  -0.9349
 GER  H111  H  HCH2  0   0.235   0.2130  -0.8573   1.1280
 GER  H112  H  HCH2  0   0.232   0.1120   0.5873   2.1082
 GER  H121  H  H     0   0.220  -2.2457   0.9366   1.5929
 GER  H141  H  HCH3  0   0.233  -2.5014  -3.1360   0.8461
 GER  H142  H  HCH3  0   0.240  -2.2003  -2.4039  -0.7141
 GER  H143  H  HCH3  0   0.242  -0.9287  -2.4206   0.4958
 GER  H151  H  HCH2  0   0.225  -4.4319  -1.7047   1.5267
 GER  H152  H  HCH2  0   0.233  -4.2994   0.0451   1.4680
 GER  H161  H  HCH2  0   0.234  -4.2680  -0.0442  -1.0273
 GER  H162  H  HCH2  0   0.234  -4.4269  -1.7860  -0.9712
 GER  H171  H  H     0   0.220  -6.6685  -1.6692   0.0222
 GER  H191  H  HCH3  0   0.233  -6.9374   1.9347  -1.9599
 GER  H192  H  HCH3  0   0.235  -6.6552   2.4038  -0.2982
 GER  H193  H  HCH3  0   0.238  -5.3615   1.6472  -1.2232
 GER  H201  H  HCH3  0   0.236  -8.7643  -0.7379  -0.0358
 GER  H202  H  HCH3  0   0.230  -8.7521   0.9809   0.3701
 GER  H203  H  HCH3  0   0.230  -8.9624   0.4860  -1.2953

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
 GER  C1   C2    single  1.495  0.020  1.495
 GER  C1   H11   single  0.970  0.020  1.090
 GER  C1   H12   single  0.970  0.020  1.090
 GER  C1   H13   single  0.970  0.020  1.090
 GER  C2   C3    double  1.336  0.020  1.336
 GER  C2   H21   single  0.930  0.020  1.080
 GER  C3   C4    single  1.501  0.020  1.501
 GER  C3   C5    single  1.507  0.020  1.507
 GER  C4   H41   single  0.970  0.020  1.090
 GER  C4   H42   single  0.970  0.020  1.090
 GER  C4   H43   single  0.970  0.020  1.090
 GER  C5   C6    single  1.538  0.020  1.538
 GER  C5   H51   single  0.970  0.020  1.090
 GER  C5   H52   single  0.970  0.020  1.090
 GER  C6   C7    single  1.498  0.020  1.498
 GER  C6   H61   single  0.970  0.020  1.090
 GER  C6   H62   single  0.970  0.020  1.090
 GER  C7   C8    double  1.335  0.020  1.335
 GER  C7   H71   single  0.930  0.020  1.080
 GER  C8   C9    single  1.501  0.020  1.501
 GER  C8   C10   single  1.506  0.020  1.506
 GER  C9   H91   single  0.970  0.020  1.090
 GER  C9   H92   single  0.970  0.020  1.090
 GER  C9   H93   single  0.970  0.020  1.090
 GER  C10  C11   single  1.538  0.020  1.538
 GER  C10  H101  single  0.970  0.020  1.090
 GER  C10  H102  single  0.970  0.020  1.090
 GER  C11  C12   single  1.497  0.020  1.497
 GER  C11  H111  single  0.970  0.020  1.090
 GER  C11  H112  single  0.970  0.020  1.090
 GER  C12  C13   double  1.336  0.020  1.336
 GER  C12  H121  single  0.930  0.020  1.080
 GER  C13  C14   single  1.501  0.020  1.501
 GER  C13  C15   single  1.505  0.020  1.505
 GER  C14  H141  single  0.970  0.020  1.090
 GER  C14  H142  single  0.970  0.020  1.090
 GER  C14  H143  single  0.970  0.020  1.090
 GER  C15  C16   single  1.538  0.020  1.538
 GER  C15  H151  single  0.970  0.020  1.090
 GER  C15  H152  single  0.970  0.020  1.090
 GER  C16  C17   single  1.497  0.020  1.497
 GER  C16  H161  single  0.970  0.020  1.090
 GER  C16  H162  single  0.970  0.020  1.090
 GER  C17  C18   double  1.336  0.020  1.336
 GER  C17  H171  single  0.930  0.020  1.080
 GER  C18  C19   single  1.500  0.020  1.500
 GER  C18  C20   single  1.501  0.020  1.501
 GER  C19  H191  single  0.970  0.020  1.090
 GER  C19  H192  single  0.970  0.020  1.090
 GER  C19  H193  single  0.970  0.020  1.090
 GER  C20  H201  single  0.970  0.020  1.090
 GER  C20  H202  single  0.970  0.020  1.090
 GER  C20  H203  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
 GER  H13   C1   H12   107.58  3.000
 GER  H13   C1   H11   107.59  3.000
 GER  H12   C1   H11   106.26  3.000
 GER  H13   C1   C2    113.57  3.000
 GER  H12   C1   C2    110.74  3.000
 GER  H11   C1   C2    110.75  3.000
 GER  H21   C2   C3    116.99  3.000
 GER  H21   C2   C1    114.59  3.000
 GER  C3    C2   C1    128.42  3.000
 GER  C5    C3   C4    115.26  3.000
 GER  C5    C3   C2    120.07  3.000
 GER  C4    C3   C2    124.66  3.000
 GER  H43   C4   H42   107.36  3.000
 GER  H43   C4   H41   107.67  3.000
 GER  H42   C4   H41   106.37  3.000
 GER  H43   C4   C3    113.51  3.000
 GER  H42   C4   C3    111.20  3.000
 GER  H41   C4   C3    110.39  3.000
 GER  H52   C5   H51   106.52  3.000
 GER  H52   C5   C6    108.31  3.000
 GER  H51   C5   C6    108.74  3.000
 GER  H52   C5   C3    110.07  3.000
 GER  H51   C5   C3    109.75  3.000
 GER  C6    C5   C3    113.21  3.000
 GER  H62   C6   H61   106.26  3.000
 GER  H62   C6   C7    108.66  3.000
 GER  H61   C6   C7    111.71  3.000
 GER  H62   C6   C5    109.54  3.000
 GER  H61   C6   C5    108.73  3.000
 GER  C7    C6   C5    111.78  3.000
 GER  H71   C7   C8    117.26  3.000
 GER  H71   C7   C6    114.95  3.000
 GER  C8    C7   C6    127.76  3.000
 GER  C10   C8   C9    115.19  3.000
 GER  C10   C8   C7    120.34  3.000
 GER  C9    C8   C7    124.46  3.000
 GER  H93   C9   H92   107.23  3.000
 GER  H93   C9   H91   107.79  3.000
 GER  H92   C9   H91   106.38  3.000
 GER  H93   C9   C8    113.46  3.000
 GER  H92   C9   C8    111.15  3.000
 GER  H91   C9   C8    110.51  3.000
 GER  H102  C10  H101  106.40  3.000
 GER  H102  C10  C11   108.40  3.000
 GER  H101  C10  C11   108.79  3.000
 GER  H102  C10  C8    110.26  3.000
 GER  H101  C10  C8    109.60  3.000
 GER  C11   C10  C8    113.16  3.000
 GER  H112  C11  H111  106.32  3.000
 GER  H112  C11  C12   109.01  3.000
 GER  H111  C11  C12   111.87  3.000
 GER  H112  C11  C10   109.52  3.000
 GER  H111  C11  C10   108.62  3.000
 GER  C12   C11  C10   111.36  3.000
 GER  H121  C12  C13   117.31  3.000
 GER  H121  C12  C11   114.71  3.000
 GER  C13   C12  C11   127.91  3.000
 GER  C15   C13  C14   115.41  3.000
 GER  C15   C13  C12   120.28  3.000
 GER  C14   C13  C12   124.30  3.000
 GER  H143  C14  H142  107.20  3.000
 GER  H143  C14  H141  107.89  3.000
 GER  H142  C14  H141  106.38  3.000
 GER  H143  C14  C13   113.21  3.000
 GER  H142  C14  C13   111.23  3.000
 GER  H141  C14  C13   110.61  3.000
 GER  H152  C15  H151  106.68  3.000
 GER  H152  C15  C16   108.49  3.000
 GER  H151  C15  C16   108.63  3.000
 GER  H152  C15  C13   110.01  3.000
 GER  H151  C15  C13   109.72  3.000
 GER  C16   C15  C13   113.10  3.000
 GER  H162  C16  H161  106.42  3.000
 GER  H162  C16  C17   109.05  3.000
 GER  H161  C16  C17   111.75  3.000
 GER  H162  C16  C15   109.26  3.000
 GER  H161  C16  C15   108.73  3.000
 GER  C17   C16  C15   111.48  3.000
 GER  H171  C17  C18   117.41  3.000
 GER  H171  C17  C16   114.81  3.000
 GER  C18   C17  C16   127.73  3.000
 GER  C20   C18  C19   114.31  3.000
 GER  C20   C18  C17   121.06  3.000
 GER  C19   C18  C17   124.63  3.000
 GER  H193  C19  H192  107.69  3.000
 GER  H193  C19  H191  107.91  3.000
 GER  H192  C19  H191  106.33  3.000
 GER  H193  C19  C18   113.65  3.000
 GER  H192  C19  C18   110.35  3.000
 GER  H191  C19  C18   110.60  3.000
 GER  H203  C20  H202  106.32  3.000
 GER  H203  C20  H201  108.11  3.000
 GER  H202  C20  H201  108.00  3.000
 GER  H203  C20  C18   111.07  3.000
 GER  H202  C20  C18   110.90  3.000
 GER  H201  C20  C18   112.19  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
 GER  Var_01  C4    C3   C2   C1     0.37   0.0  2
 GER  Var_02  C9    C8   C7   C6     1.60   0.0  2
 GER  Var_03  C14   C13  C12  C11    1.93   0.0  2
 GER  Var_04  C19   C18  C17  C16    1.46   0.0  2
 GER  Var_05  C6    C5   C3   C2   105.92  30.0  3
 GER  Var_06  C7    C6   C5   C3   176.92  30.0  3
 GER  Var_07  C8    C7   C6   C5    99.92  30.0  3
 GER  Var_08  C11   C10  C8   C7   103.26  30.0  3
 GER  Var_09  C12   C11  C10  C8   173.26  30.0  3
 GER  Var_10  C13   C12  C11  C10  101.72  30.0  3
 GER  Var_11  C16   C15  C13  C12  112.00  30.0  3
 GER  Var_12  C17   C16  C15  C13  179.13  30.0  3
 GER  Var_13  C18   C17  C16  C15  104.98  30.0  3
 GER  Var_14  H41   C4   C3   C2   120.07  30.0  3
 GER  Var_15  H11   C1   C2   C3   120.97  30.0  3
 GER  Var_16  H91   C9   C8   C7   117.39  30.0  3
 GER  Var_17  H141  C14  C13  C12  133.43  30.0  3
 GER  Var_18  H191  C19  C18  C17  124.65  30.0  3
 GER  Var_19  H201  C20  C18  C17   -0.75  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
 GER  plan-1  C1    0.020
 GER  plan-1  C2    0.020
 GER  plan-1  C3    0.020
 GER  plan-1  C4    0.020
 GER  plan-1  C5    0.020
 GER  plan-1  H21   0.020
 GER  plan-2  C6    0.020
 GER  plan-2  C7    0.020
 GER  plan-2  C8    0.020
 GER  plan-2  C9    0.020
 GER  plan-2  C10   0.020
 GER  plan-2  H71   0.020
 GER  plan-3  C11   0.020
 GER  plan-3  C12   0.020
 GER  plan-3  C13   0.020
 GER  plan-3  C14   0.020
 GER  plan-3  C15   0.020
 GER  plan-3  H121  0.020
 GER  plan-4  C16   0.020
 GER  plan-4  C17   0.020
 GER  plan-4  C18   0.020
 GER  plan-4  C19   0.020
 GER  plan-4  C20   0.020
 GER  plan-4  H171  0.020

