# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 16:08:09 2021
#   Inital geometry file: a 241 line input string
#   Ligand name: 2-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E},19~{E})-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,3,4-trimethyl-benzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)=CCCC(\C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\c1c(C)ccc(C)c1C
#
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
 F26  F26  2-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E},19~{E})-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,3,4-trimethyl-benzene  ligand  92  40  .  2022-03-18  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F26
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
 F26  C23  C  CH3   0  -0.763  186.3548  226.7783  220.7631
 F26  C22  C  C1    0  -0.257  194.6416  227.0061  206.5266
 F26  C18  C  C1    0  -0.293  195.7174  226.5470  205.6779
 F26  C19  C  C     0   0.118  186.7449  225.6386  221.6539
 F26  C21  C  CH3   0  -0.719  199.7064  228.1741  200.8838
 F26  C20  C  CH3   0  -0.706  201.3529  226.3097  201.2913
 F26  C17  C  CH3   0  -0.734  195.3447  228.1406  203.7665
 F26  C16  C  C     0   0.078  200.1631  227.0742  201.7960
 F26  C13  C  C     0   0.106  196.0554  227.0218  204.4645
 F26  C12  C  CH3   0  -0.750  184.0608  223.5419  224.2951
 F26  C11  C  CH3   0  -0.749  182.9509  228.3811  227.3528
 F26  C14  C  C1    0  -0.252  199.5973  226.7681  202.9664
 F26  C15  C  C1    0  -0.253  186.0306  225.4645  222.9064
 F26  C10  C  CH2   0  -0.492  198.4129  227.4126  203.6156
 F26  C1   C  CR6   0   0.030  184.0089  227.2407  225.3467
 F26  C2   C  CR6   0   0.065  184.2900  226.0751  224.6043
 F26  C3   C  CR6   0   0.064  183.2805  227.1609  226.5380
 F26  C4   C  CR6   0   0.048  183.8382  224.8211  225.0537
 F26  C5   C  CR16  0  -0.299  182.8491  225.9117  226.9730
 F26  C6   C  CR16  0  -0.300  183.1219  224.7678  226.2443
 F26  C8   C  CH2   0  -0.489  197.2286  226.4374  203.7298
 F26  C9   C  C1    0  -0.344  185.0195  226.2348  223.3384
 F26  C24  C  C1    0  -0.303  187.7265  224.7490  221.3585
 F26  C25  C  C1    0  -0.292  194.3912  226.4676  207.7377
 F26  C26  C  C     0   0.117  193.3436  226.8734  208.6512
 F26  C27  C  C1    0  -0.252  188.5412  224.7201  220.1774
 F26  C28  C  C1    0  -0.268  189.4846  223.7765  219.9652
 F26  C29  C  CH3   0  -0.760  192.4282  227.9859  208.2362
 F26  C30  C  C1    0  -0.301  193.2524  226.2253  209.8416
 F26  C31  C  C     0   0.087  190.3571  223.6372  218.8093
 F26  C32  C  C1    0  -0.258  192.3134  226.4691  210.8983
 F26  C33  C  C1    0  -0.315  190.2151  224.4090  217.7018
 F26  C34  C  C     0   0.118  191.4065  225.9541  213.1570
 F26  C35  C  C1    0  -0.289  192.3136  225.7603  212.0510
 F26  C36  C  CH3   0  -0.741  191.3999  222.5650  218.9433
 F26  C37  C  C1    0  -0.306  191.5543  225.1621  214.2536
 F26  C38  C  C1    0  -0.244  191.0066  224.3708  216.5094
 F26  C39  C  C1    0  -0.260  190.7731  225.1877  215.4523
 F26  C40  C  CH3   0  -0.763  190.3628  227.0248  213.0421
 F26  H1   H  HCH3  0   0.249  185.3203  226.6776  220.4280
 F26  H2   H  HCH3  0   0.246  186.4239  227.7290  221.2959
 F26  H3   H  HCH3  0   0.258  186.9809  226.8553  219.8785
 F26  H4   H  H     0   0.248  194.0199  227.8189  206.1681
 F26  H5   H  H     0   0.229  196.3129  225.7305  206.0796
 F26  H6   H  HCH3  0   0.238  198.8197  228.6966  201.2367
 F26  H7   H  HCH3  0   0.235  200.4980  228.9161  200.7508
 F26  H8   H  HCH3  0   0.235  199.4855  227.7780  199.8896
 F26  H9   H  HCH3  0   0.236  201.6487  225.5099  201.9704
 F26  H10  H  HCH3  0   0.230  201.1466  225.8640  200.3146
 F26  H11  H  HCH3  0   0.231  202.2134  226.9702  201.1541
 F26  H12  H  HCH3  0   0.247  194.4338  228.4572  204.2688
 F26  H13  H  HCH3  0   0.247  195.9878  229.0192  203.6745
 F26  H14  H  HCH3  0   0.242  195.0781  227.8450  202.7492
 F26  H16  H  HCH3  0   0.244  185.0441  223.1117  224.4942
 F26  H17  H  HCH3  0   0.248  183.3231  222.7946  224.5873
 F26  H18  H  HCH3  0   0.245  183.9896  223.6841  223.2172
 F26  H19  H  HCH3  0   0.244  182.3874  229.1170  226.7768
 F26  H20  H  HCH3  0   0.250  182.3492  228.1138  228.2205
 F26  H21  H  HCH3  0   0.243  183.8485  228.8838  227.7185
 F26  H22  H  H     0   0.221  200.0274  225.9420  203.5293
 F26  H23  H  H     0   0.241  186.3761  224.6458  223.5294
 F26  H25  H  HCH2  0   0.236  198.6888  227.7368  204.6243
 F26  H26  H  HCH2  0   0.238  198.1040  228.3098  203.0780
 F26  H27  H  HCR6  0   0.241  182.2809  225.8346  227.8926
 F26  H28  H  HCR6  0   0.242  182.7602  223.8109  226.6018
 F26  H29  H  HCH3  0   0.249  183.9126  228.9321  224.0048
 F26  H30  H  HCH3  0   0.257  184.4731  229.3389  225.6151
 F26  H31  H  HCH3  0   0.248  185.5401  228.5072  224.4999
 F26  H32  H  HCH2  0   0.235  196.9220  226.1462  202.7194
 F26  H33  H  HCH2  0   0.238  197.5633  225.5261  204.2319
 F26  H34  H  H     0   0.258  184.7117  227.0770  222.7261
 F26  H36  H  H     0   0.242  187.9193  223.9629  222.0846
 F26  H37  H  H     0   0.235  195.0280  225.6551  208.0796
 F26  H40  H  H     0   0.255  188.3843  225.4912  219.4319
 F26  H41  H  H     0   0.245  189.6272  223.0300  220.7429
 F26  H42  H  HCH3  0   0.254  191.6390  228.1761  208.9587
 F26  H43  H  HCH3  0   0.247  192.9820  228.9169  208.0991
 F26  H44  H  HCH3  0   0.245  191.9498  227.7600  207.2816
 F26  H45  H  H     0   0.238  193.9726  225.4318  210.0271
 F26  H48  H  H     0   0.253  191.5812  227.2571  210.7677
 F26  H49  H  H     0   0.241  189.4139  225.1423  217.6904
 F26  H51  H  H     0   0.239  193.0553  224.9742  212.1698
 F26  H52  H  HCH3  0   0.250  192.0795  222.5095  218.0973
 F26  H53  H  HCH3  0   0.248  192.0014  222.7217  219.8411
 F26  H54  H  HCH3  0   0.249  190.9278  221.5857  219.0523
 F26  H55  H  H     0   0.242  192.3545  224.4265  214.2287
 F26  H56  H  H     0   0.250  191.8281  223.6650  216.4414
 F26  H57  H  H     0   0.250  189.9516  225.8930  215.5269
 F26  H58  H  HCH3  0   0.258  189.6968  227.0600  213.8996
 F26  H59  H  HCH3  0   0.248  190.8255  228.0094  212.9455
 F26  H60  H  HCH3  0   0.246  189.7447  226.8796  212.1540
 F26  C7   C  CH3   0  -0.763  184.5085  228.5702  224.8471

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
 F26  C20  C16  single    1.502  0.020  1.502
 F26  C21  C16  single    1.500  0.020  1.500
 F26  C16  C14  double    1.336  0.020  1.336
 F26  C14  C10  single    1.497  0.020  1.497
 F26  C8   C10  single    1.538  0.020  1.538
 F26  C8   C13  single    1.503  0.020  1.503
 F26  C13  C17  single    1.498  0.020  1.498
 F26  C13  C18  double    1.346  0.020  1.346
 F26  C18  C22  single    1.445  0.020  1.445
 F26  C22  C25  double    1.349  0.020  1.349
 F26  C25  C26  single    1.448  0.020  1.448
 F26  C29  C26  single    1.499  0.020  1.499
 F26  C26  C30  double    1.358  0.020  1.358
 F26  C30  C32  single    1.434  0.020  1.434
 F26  C32  C35  double    1.353  0.020  1.353
 F26  C35  C34  single    1.443  0.020  1.443
 F26  C34  C40  single    1.500  0.020  1.500
 F26  C34  C37  double    1.361  0.020  1.361
 F26  C37  C39  single    1.431  0.020  1.431
 F26  C39  C38  double    1.356  0.020  1.356
 F26  C38  C33  single    1.432  0.020  1.432
 F26  C33  C31  double    1.357  0.020  1.357
 F26  C36  C31  single    1.502  0.020  1.502
 F26  C31  C28  single    1.455  0.020  1.455
 F26  C28  C27  double    1.351  0.020  1.351
 F26  C27  C24  single    1.435  0.020  1.435
 F26  C23  C19  single    1.498  0.020  1.498
 F26  C24  C19  double    1.357  0.020  1.357
 F26  C19  C15  single    1.452  0.020  1.452
 F26  C7   C1   single    1.506  0.020  1.506
 F26  C15  C9   double    1.343  0.020  1.343
 F26  C9   C2   single    1.470  0.020  1.470
 F26  C1   C2   aromatic  1.410  0.020  1.410
 F26  C1   C3   aromatic  1.399  0.020  1.399
 F26  C2   C4   aromatic  1.407  0.020  1.407
 F26  C11  C3   single    1.504  0.020  1.504
 F26  C3   C5   aromatic  1.391  0.020  1.391
 F26  C4   C12  single    1.504  0.020  1.504
 F26  C4   C6   aromatic  1.390  0.020  1.390
 F26  C5   C6   aromatic  1.383  0.020  1.383
 F26  C23  H1   single    0.970  0.020  1.090
 F26  C23  H2   single    0.970  0.020  1.090
 F26  C23  H3   single    0.970  0.020  1.090
 F26  C22  H4   single    0.930  0.020  1.080
 F26  C18  H5   single    0.930  0.020  1.080
 F26  C21  H6   single    0.970  0.020  1.090
 F26  C21  H7   single    0.970  0.020  1.090
 F26  C21  H8   single    0.970  0.020  1.090
 F26  C20  H9   single    0.970  0.020  1.090
 F26  C20  H10  single    0.970  0.020  1.090
 F26  C20  H11  single    0.970  0.020  1.090
 F26  C17  H12  single    0.970  0.020  1.090
 F26  C17  H13  single    0.970  0.020  1.090
 F26  C17  H14  single    0.970  0.020  1.090
 F26  C12  H16  single    0.970  0.020  1.090
 F26  C12  H17  single    0.970  0.020  1.090
 F26  C12  H18  single    0.970  0.020  1.090
 F26  C11  H19  single    0.970  0.020  1.090
 F26  C11  H20  single    0.970  0.020  1.090
 F26  C11  H21  single    0.970  0.020  1.090
 F26  C14  H22  single    0.930  0.020  1.080
 F26  C15  H23  single    0.930  0.020  1.080
 F26  C10  H25  single    0.970  0.020  1.090
 F26  C10  H26  single    0.970  0.020  1.090
 F26  C5   H27  single    0.930  0.020  1.080
 F26  C6   H28  single    0.930  0.020  1.080
 F26  C7   H29  single    0.970  0.020  1.090
 F26  C7   H30  single    0.970  0.020  1.090
 F26  C7   H31  single    0.970  0.020  1.090
 F26  C8   H32  single    0.970  0.020  1.090
 F26  C8   H33  single    0.970  0.020  1.090
 F26  C9   H34  single    0.930  0.020  1.080
 F26  C24  H36  single    0.930  0.020  1.080
 F26  C25  H37  single    0.930  0.020  1.080
 F26  C27  H40  single    0.930  0.020  1.080
 F26  C28  H41  single    0.930  0.020  1.080
 F26  C29  H42  single    0.970  0.020  1.090
 F26  C29  H43  single    0.970  0.020  1.090
 F26  C29  H44  single    0.970  0.020  1.090
 F26  C30  H45  single    0.930  0.020  1.080
 F26  C32  H48  single    0.930  0.020  1.080
 F26  C33  H49  single    0.930  0.020  1.080
 F26  C35  H51  single    0.930  0.020  1.080
 F26  C36  H52  single    0.970  0.020  1.090
 F26  C36  H53  single    0.970  0.020  1.090
 F26  C36  H54  single    0.970  0.020  1.090
 F26  C37  H55  single    0.930  0.020  1.080
 F26  C38  H56  single    0.930  0.020  1.080
 F26  C39  H57  single    0.930  0.020  1.080
 F26  C40  H58  single    0.970  0.020  1.090
 F26  C40  H59  single    0.970  0.020  1.090
 F26  C40  H60  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
 F26  H3   C23  H2   107.41  3.000
 F26  H3   C23  H1   107.61  3.000
 F26  H2   C23  H1   106.85  3.000
 F26  H3   C23  C19  112.83  3.000
 F26  H2   C23  C19  110.84  3.000
 F26  H1   C23  C19  111.04  3.000
 F26  H4   C22  C25  119.32  3.000
 F26  H4   C22  C18  118.08  3.000
 F26  C25  C22  C18  122.59  3.000
 F26  H5   C18  C13  117.40  3.000
 F26  H5   C18  C22  115.42  3.000
 F26  C13  C18  C22  127.18  3.000
 F26  C24  C19  C15  117.70  3.000
 F26  C15  C19  C23  118.42  3.000
 F26  C24  C19  C23  123.89  3.000
 F26  H8   C21  H7   106.36  3.000
 F26  H8   C21  H6   107.73  3.000
 F26  H7   C21  H6   107.67  3.000
 F26  H8   C21  C16  110.43  3.000
 F26  H7   C21  C16  110.56  3.000
 F26  H6   C21  C16  113.77  3.000
 F26  H11  C20  H10  106.43  3.000
 F26  H11  C20  H9   107.93  3.000
 F26  H10  C20  H9   107.98  3.000
 F26  H11  C20  C16  110.99  3.000
 F26  H10  C20  C16  110.99  3.000
 F26  H9   C20  C16  112.28  3.000
 F26  H14  C17  H13  106.43  3.000
 F26  H14  C17  H12  107.73  3.000
 F26  H13  C17  H12  107.33  3.000
 F26  H14  C17  C13  110.34  3.000
 F26  H13  C17  C13  111.13  3.000
 F26  H12  C17  C13  113.55  3.000
 F26  C14  C16  C20  120.90  3.000
 F26  C14  C16  C21  124.89  3.000
 F26  C20  C16  C21  114.21  3.000
 F26  C8   C13  C17  115.66  3.000
 F26  C17  C13  C18  124.36  3.000
 F26  C8   C13  C18  119.98  3.000
 F26  H18  C12  H17  108.09  3.000
 F26  H18  C12  H16  106.90  3.000
 F26  H17  C12  H16  106.89  3.000
 F26  H18  C12  C4   112.24  3.000
 F26  H17  C12  C4   110.35  3.000
 F26  H16  C12  C4   112.12  3.000
 F26  H21  C11  H20  107.47  3.000
 F26  H21  C11  H19  106.91  3.000
 F26  H20  C11  H19  107.50  3.000
 F26  H21  C11  C3   112.01  3.000
 F26  H20  C11  C3   110.71  3.000
 F26  H19  C11  C3   111.99  3.000
 F26  H22  C14  C10  114.54  3.000
 F26  H22  C14  C16  117.38  3.000
 F26  C10  C14  C16  128.08  3.000
 F26  H23  C15  C9   119.20  3.000
 F26  H23  C15  C19  115.40  3.000
 F26  C9   C15  C19  125.39  3.000
 F26  H26  C10  H25  106.37  3.000
 F26  H26  C10  C8   109.88  3.000
 F26  H25  C10  C8   108.26  3.000
 F26  H26  C10  C14  111.38  3.000
 F26  H25  C10  C14  109.13  3.000
 F26  C8   C10  C14  111.62  3.000
 F26  C7   C1   C3   120.39  3.000
 F26  C3   C1   C2   120.33  3.000
 F26  C7   C1   C2   119.28  3.000
 F26  C9   C2   C4   122.11  3.000
 F26  C4   C2   C1   120.31  3.000
 F26  C9   C2   C1   117.55  3.000
 F26  C5   C3   C1   118.62  3.000
 F26  C5   C3   C11  119.42  3.000
 F26  C1   C3   C11  121.96  3.000
 F26  C6   C4   C2   118.24  3.000
 F26  C6   C4   C12  118.40  3.000
 F26  C2   C4   C12  123.34  3.000
 F26  H27  C5   C6   119.43  3.000
 F26  H27  C5   C3   119.45  3.000
 F26  C6   C5   C3   121.11  3.000
 F26  H28  C6   C5   119.38  3.000
 F26  H28  C6   C4   119.23  3.000
 F26  C5   C6   C4   121.39  3.000
 F26  H33  C8   H32  106.72  3.000
 F26  H33  C8   C10  109.08  3.000
 F26  H32  C8   C10  108.40  3.000
 F26  H33  C8   C13  109.80  3.000
 F26  H32  C8   C13  109.63  3.000
 F26  C10  C8   C13  113.01  3.000
 F26  H34  C9   C2   115.42  3.000
 F26  H34  C9   C15  118.50  3.000
 F26  C2   C9   C15  126.06  3.000
 F26  H36  C24  C27  115.74  3.000
 F26  H36  C24  C19  117.18  3.000
 F26  C27  C24  C19  127.08  3.000
 F26  H37  C25  C26  115.76  3.000
 F26  H37  C25  C22  118.16  3.000
 F26  C26  C25  C22  126.08  3.000
 F26  C30  C26  C29  123.75  3.000
 F26  C30  C26  C25  117.89  3.000
 F26  C29  C26  C25  118.37  3.000
 F26  H40  C27  C28  119.33  3.000
 F26  H40  C27  C24  118.00  3.000
 F26  C28  C27  C24  122.67  3.000
 F26  H41  C28  C31  115.08  3.000
 F26  H41  C28  C27  117.30  3.000
 F26  C31  C28  C27  127.62  3.000
 F26  H44  C29  H43  106.80  3.000
 F26  H44  C29  H42  107.42  3.000
 F26  H43  C29  H42  107.61  3.000
 F26  H44  C29  C26  110.87  3.000
 F26  H43  C29  C26  110.96  3.000
 F26  H42  C29  C26  112.91  3.000
 F26  H45  C30  C32  115.58  3.000
 F26  H45  C30  C26  116.94  3.000
 F26  C32  C30  C26  127.47  3.000
 F26  C36  C31  C33  123.46  3.000
 F26  C36  C31  C28  114.45  3.000
 F26  C33  C31  C28  122.08  3.000
 F26  H48  C32  C35  118.92  3.000
 F26  H48  C32  C30  118.50  3.000
 F26  C35  C32  C30  122.58  3.000
 F26  H49  C33  C38  114.65  3.000
 F26  H49  C33  C31  118.00  3.000
 F26  C38  C33  C31  127.34  3.000
 F26  C40  C34  C37  123.57  3.000
 F26  C37  C34  C35  118.10  3.000
 F26  C40  C34  C35  118.33  3.000
 F26  H51  C35  C34  116.23  3.000
 F26  H51  C35  C32  118.15  3.000
 F26  C34  C35  C32  125.61  3.000
 F26  H54  C36  H53  106.53  3.000
 F26  H54  C36  H52  107.59  3.000
 F26  H53  C36  H52  107.63  3.000
 F26  H54  C36  C31  110.41  3.000
 F26  H53  C36  C31  110.70  3.000
 F26  H52  C36  C31  113.66  3.000
 F26  H55  C37  C39  115.66  3.000
 F26  H55  C37  C34  117.09  3.000
 F26  C39  C37  C34  127.25  3.000
 F26  H56  C38  C39  118.24  3.000
 F26  H56  C38  C33  119.21  3.000
 F26  C39  C38  C33  122.54  3.000
 F26  H57  C39  C38  117.92  3.000
 F26  H57  C39  C37  118.84  3.000
 F26  C38  C39  C37  123.24  3.000
 F26  H60  C40  H59  106.73  3.000
 F26  H60  C40  H58  107.42  3.000
 F26  H59  C40  H58  107.48  3.000
 F26  H60  C40  C34  111.19  3.000
 F26  H59  C40  C34  110.83  3.000
 F26  H58  C40  C34  112.91  3.000
 F26  H31  C7   H30  107.26  3.000
 F26  H31  C7   H29  106.83  3.000
 F26  H30  C7   H29  107.00  3.000
 F26  H31  C7   C1   111.63  3.000
 F26  H30  C7   C1   112.28  3.000
 F26  H29  C7   C1   111.53  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
 F26  CONST_01  C6   C4   C2   C1      0.00   0.0  0
 F26  CONST_02  C6   C5   C3   C1      0.00   0.0  0
 F26  CONST_03  C5   C3   C1   C2      0.00   0.0  0
 F26  CONST_04  C5   C6   C4   C2      0.00   0.0  0
 F26  CONST_05  C4   C2   C1   C3      0.00   0.0  0
 F26  CONST_06  C4   C6   C5   C3      0.00   0.0  0
 F26  CONST_07  C1   C2   C4   C12   180.00   0.0  0
 F26  CONST_08  C5   C6   C4   C12   180.00   0.0  0
 F26  CONST_09  C2   C1   C3   C11   180.00   0.0  0
 F26  CONST_10  C6   C5   C3   C11   180.00   0.0  0
 F26  CONST_11  C9   C2   C1   C3    180.00   0.0  0
 F26  CONST_12  C7   C1   C2   C4    180.00   0.0  0
 F26  CONST_13  C7   C1   C3   C5    180.00   0.0  0
 F26  CONST_14  C9   C2   C4   C6    180.00   0.0  0
 F26  CONST_15  H27  C5   C3   C1    180.00   0.0  0
 F26  CONST_16  H28  C6   C4   C2    180.00   0.0  0
 F26  Var_01    C1   C2   C9   C15   136.69  30.0  2
 F26  Var_02    H19  C11  C3   C1     57.96  30.0  2
 F26  Var_03    H29  C7   C1   C2     75.52  30.0  2
 F26  Var_04    H16  C12  C4   C2     83.57  30.0  2
 F26  Var_05    C2   C9   C15  C19  -179.77   0.0  2
 F26  Var_06    C27  C24  C19  C23    -0.60   0.0  2
 F26  Var_07    C8   C13  C18  C22   178.81   0.0  2
 F26  Var_08    C26  C25  C22  C18   179.54   0.0  2
 F26  Var_09    C10  C14  C16  C21     0.65   0.0  2
 F26  Var_10    C31  C28  C27  C24   179.36   0.0  2
 F26  Var_11    C32  C30  C26  C25   179.11   0.0  2
 F26  Var_12    C38  C33  C31  C28   179.83   0.0  2
 F26  Var_13    C34  C35  C32  C30   179.66   0.0  2
 F26  Var_14    C37  C39  C38  C33  -179.99   0.0  2
 F26  Var_15    C39  C37  C34  C35   179.82   0.0  2
 F26  Var_16    C9   C15  C19  C23     1.07  30.0  2
 F26  Var_17    C29  C26  C25  C22     0.54  30.0  2
 F26  Var_18    C10  C8   C13  C18  -111.21  30.0  2
 F26  Var_19    C28  C27  C24  C19  -178.98  30.0  2
 F26  Var_20    C8   C10  C14  C16   115.00  30.0  3
 F26  Var_21    C14  C10  C8   C13   175.93  30.0  3
 F26  Var_22    C25  C22  C18  C13  -179.43  30.0  2
 F26  Var_23    C35  C32  C30  C26  -179.89  30.0  2
 F26  Var_24    C33  C31  C28  C27    -7.00  30.0  1
 F26  Var_25    C39  C38  C33  C31   179.66  30.0  1
 F26  Var_26    C38  C39  C37  C34  -178.90  30.0  2
 F26  Var_27    H12  C17  C13  C18    -7.89  30.0  3
 F26  Var_28    H9   C20  C16  C21  -179.16  30.0  3
 F26  Var_29    H6   C21  C16  C20   177.64  30.0  3
 F26  Var_30    H1   C23  C19  C15   -62.18  30.0  3
 F26  Var_31    H42  C29  C26  C25   176.41  30.0  3
 F26  Var_32    H52  C36  C31  C28  -176.73  30.0  3
 F26  Var_33    H58  C40  C34  C35   177.00  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
 F26  plan-1   C12  0.020
 F26  plan-1   C11  0.020
 F26  plan-1   C1   0.020
 F26  plan-1   C2   0.020
 F26  plan-1   C3   0.020
 F26  plan-1   C4   0.020
 F26  plan-1   C5   0.020
 F26  plan-1   C6   0.020
 F26  plan-1   C9   0.020
 F26  plan-1   H27  0.020
 F26  plan-1   H28  0.020
 F26  plan-1   C7   0.020
 F26  plan-2   C24  0.020
 F26  plan-2   C27  0.020
 F26  plan-2   C28  0.020
 F26  plan-2   C31  0.020
 F26  plan-2   H40  0.020
 F26  plan-2   H41  0.020
 F26  plan-3   C23  0.020
 F26  plan-3   C19  0.020
 F26  plan-3   C15  0.020
 F26  plan-3   C24  0.020
 F26  plan-3   C27  0.020
 F26  plan-3   H36  0.020
 F26  plan-4   C19  0.020
 F26  plan-4   C15  0.020
 F26  plan-4   C2   0.020
 F26  plan-4   C9   0.020
 F26  plan-4   H23  0.020
 F26  plan-4   H34  0.020
 F26  plan-5   C21  0.020
 F26  plan-5   C20  0.020
 F26  plan-5   C16  0.020
 F26  plan-5   C14  0.020
 F26  plan-5   C10  0.020
 F26  plan-5   H22  0.020
 F26  plan-6   C22  0.020
 F26  plan-6   C18  0.020
 F26  plan-6   C17  0.020
 F26  plan-6   C13  0.020
 F26  plan-6   C8   0.020
 F26  plan-6   H5   0.020
 F26  plan-7   C22  0.020
 F26  plan-7   C18  0.020
 F26  plan-7   C25  0.020
 F26  plan-7   C26  0.020
 F26  plan-7   H4   0.020
 F26  plan-7   H37  0.020
 F26  plan-8   C25  0.020
 F26  plan-8   C26  0.020
 F26  plan-8   C29  0.020
 F26  plan-8   C30  0.020
 F26  plan-8   C32  0.020
 F26  plan-8   H45  0.020
 F26  plan-9   C30  0.020
 F26  plan-9   C32  0.020
 F26  plan-9   C34  0.020
 F26  plan-9   C35  0.020
 F26  plan-9   H48  0.020
 F26  plan-9   H51  0.020
 F26  plan-10  C34  0.020
 F26  plan-10  C35  0.020
 F26  plan-10  C37  0.020
 F26  plan-10  C39  0.020
 F26  plan-10  C40  0.020
 F26  plan-10  H55  0.020
 F26  plan-11  C33  0.020
 F26  plan-11  C37  0.020
 F26  plan-11  C38  0.020
 F26  plan-11  C39  0.020
 F26  plan-11  H56  0.020
 F26  plan-11  H57  0.020
 F26  plan-12  C28  0.020
 F26  plan-12  C31  0.020
 F26  plan-12  C33  0.020
 F26  plan-12  C36  0.020
 F26  plan-12  C38  0.020
 F26  plan-12  H49  0.020

