# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 02:04:40 2021
#   Inital geometry file: a 251 line input string
#   Ligand name: (6~{E},10~{E},14~{E},18~{E},22~{E},26~{E},30~{R})-2,6,10,14,18,22,26,30-octamethyldotriaconta-2,6,10,14,18,22,26-heptaene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H](C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\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
 EYR  EYR  (6~{E},10~{E},14~{E},18~{E},22~{E},26~{E},30~{R})-2,6,10,14,18,22,26,30-octamethyldotriaconta-2,6,10,14,18,22,26-heptaene  ligand  108  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_EYR
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
 EYR  C48  C  CH3   0  -0.672   93.8729  125.7180  83.5458
 EYR  C49  C  CH2   0  -0.406   93.0607  126.6344  84.4519
 EYR  C50  C  CH1   0  -0.213   93.8967  127.5006  85.4012
 EYR  C51  C  CH3   0  -0.675   94.8169  128.4428  84.6311
 EYR  C52  C  CH2   0  -0.411   92.9672  128.2397  86.3677
 EYR  C53  C  CH2   0  -0.484   93.6483  129.0136  87.5054
 EYR  C54  C  C1    0  -0.236   94.1279  130.3806  87.1259
 EYR  C55  C  C     0   0.076   95.3111  130.9262  87.4112
 EYR  C56  C  CH3   0  -0.742   96.3759  130.1881  88.1847
 EYR  C57  C  CH2   0  -0.485   95.6459  132.3057  86.9024
 EYR  C58  C  CH2   0  -0.483   96.3365  132.2902  85.5267
 EYR  C59  C  C1    0  -0.257   97.6030  131.4933  85.4969
 EYR  C60  C  C     0   0.111   98.8530  131.9530  85.3919
 EYR  C61  C  CH3   0  -0.737   99.1865  133.4156  85.2797
 EYR  C62  C  CH2   0  -0.482  100.0057  130.9822  85.3751
 EYR  C63  C  CH2   0  -0.488  100.6080  130.7128  83.9836
 EYR  C64  C  C1    0  -0.263  101.2615  131.9024  83.3418
 EYR  C65  C  C     0   0.101  102.5136  132.3226  83.5344
 EYR  C66  C  CH3   0  -0.730  103.5031  131.6312  84.4234
 EYR  C67  C  CH2   0  -0.483  103.0072  133.5791  82.8556
 EYR  C68  C  CH2   0  -0.490  102.5195  134.8731  83.5275
 EYR  C69  C  C1    0  -0.269  102.9086  134.9971  84.9679
 EYR  C70  C  C     0   0.113  103.8450  135.7896  85.4970
 EYR  C71  C  CH3   0  -0.732  104.7216  136.7129  84.7013
 EYR  C72  C  CH2   0  -0.484  104.0614  135.8239  86.9872
 EYR  C73  C  CH2   0  -0.486  103.5295  137.1141  87.6299
 EYR  C74  C  C1    0  -0.256  103.6997  137.1144  89.1165
 EYR  C75  C  C     0   0.097  104.3569  137.9940  89.8771
 EYR  C76  C  CH3   0  -0.730  105.0921  139.1945  89.3564
 EYR  C77  C  CH2   0  -0.484  104.3751  137.8413  91.3763
 EYR  C78  C  CH2   0  -0.484  103.4151  138.8137  92.0804
 EYR  C79  C  C1    0  -0.255  103.4593  138.6660  93.5689
 EYR  C80  C  C     0   0.102  103.7580  139.5950  94.4804
 EYR  C81  C  CH3   0  -0.737  104.0946  141.0222  94.1548
 EYR  C82  C  CH2   0  -0.474  103.7596  139.2612  95.9481
 EYR  C83  C  CH2   0  -0.511  102.7470  140.0733  96.7720
 EYR  C84  C  C1    0  -0.238  101.3368  139.8709  96.3141
 EYR  C85  C  C     0   0.079  100.3767  139.1642  96.9164
 EYR  C86  C  CH3   0  -0.719  100.5445  138.4246  98.2110
 EYR  C87  C  CH3   0  -0.704   99.0057  139.0526  96.3137
 EYR  H1   H  HCH3  0   0.228   93.2200  125.0778  82.9516
 EYR  H2   H  HCH3  0   0.220   94.4989  126.2754  82.8484
 EYR  H3   H  HCH3  0   0.215   94.5282  125.0679  84.1292
 EYR  H4   H  HCH2  0   0.205   92.4271  127.2872  83.8411
 EYR  H5   H  HCH2  0   0.214   92.3776  126.0213  85.0484
 EYR  H6   H  HCH1  0   0.202   94.5246  126.8248  85.9979
 EYR  H7   H  HCH3  0   0.249   95.4386  129.0377  85.2980
 EYR  H8   H  HCH3  0   0.226   95.4871  127.8973  83.9651
 EYR  H9   H  HCH3  0   0.206   94.2378  129.1411  84.0206
 EYR  H10  H  HCH2  0   0.208   92.3207  128.9214  85.8009
 EYR  H11  H  HCH2  0   0.219   92.2975  127.5013  86.8185
 EYR  H12  H  HCH2  0   0.236   92.9158  129.1232  88.3136
 EYR  H13  H  HCH2  0   0.228   94.4608  128.4123  87.9229
 EYR  H14  H  H     0   0.214   93.4169  130.9768  86.5562
 EYR  H15  H  HCH3  0   0.240   97.2827  130.7834  88.2807
 EYR  H16  H  HCH3  0   0.243   96.0425  129.9360  89.1934
 EYR  H17  H  HCH3  0   0.234   96.6566  129.2504  87.6994
 EYR  H18  H  HCH2  0   0.232   94.7321  132.8986  86.8131
 EYR  H19  H  HCH2  0   0.225   96.2905  132.8260  87.6167
 EYR  H20  H  HCH2  0   0.230   95.6316  131.8602  84.8078
 EYR  H21  H  HCH2  0   0.233   96.5089  133.3203  85.2092
 EYR  H22  H  H     0   0.220   97.4727  130.4162  85.5799
 EYR  H23  H  HCH3  0   0.238  100.1471  133.6325  85.7490
 EYR  H24  H  HCH3  0   0.236   99.2762  133.7315  84.2376
 EYR  H25  H  HCH3  0   0.240   98.4366  134.0525  85.7472
 EYR  H26  H  HCH2  0   0.230   99.6718  130.0258  85.7854
 EYR  H27  H  HCH2  0   0.223  100.8039  131.3455  86.0315
 EYR  H28  H  HCH2  0   0.232   99.8137  130.3382  83.3330
 EYR  H29  H  HCH2  0   0.234  101.3255  129.8948  84.0853
 EYR  H30  H  H     0   0.221  100.6323  132.4917  82.6788
 EYR  H31  H  HCH3  0   0.235  103.0805  130.7906  84.9712
 EYR  H32  H  HCH3  0   0.236  104.3495  131.2594  83.8391
 EYR  H33  H  HCH3  0   0.238  103.9209  132.3296  85.1525
 EYR  H34  H  HCH2  0   0.229  104.1005  133.5851  82.8357
 EYR  H35  H  HCH2  0   0.237  102.6783  133.5957  81.8135
 EYR  H36  H  HCH2  0   0.234  102.8841  135.7223  82.9465
 EYR  H37  H  HCH2  0   0.231  101.4275  134.9020  83.4585
 EYR  H38  H  H     0   0.223  102.3494  134.3660  85.6556
 EYR  H39  H  HCH3  0   0.235  105.7739  136.5283  84.9307
 EYR  H40  H  HCH3  0   0.242  104.5951  136.6079  83.6258
 EYR  H41  H  HCH3  0   0.237  104.5310  137.7591  84.9521
 EYR  H42  H  HCH2  0   0.232  103.5678  134.9675  87.4546
 EYR  H43  H  HCH2  0   0.226  105.1295  135.7315  87.2117
 EYR  H44  H  HCH2  0   0.234  104.0086  137.9822  87.1751
 EYR  H45  H  HCH2  0   0.232  102.4630  137.1942  87.3916
 EYR  H46  H  H     0   0.219  103.2194  136.2799  89.6249
 EYR  H47  H  HCH3  0   0.236  106.1496  139.1382  89.6265
 EYR  H48  H  HCH3  0   0.240  105.0327  139.3075  88.2761
 EYR  H49  H  HCH3  0   0.236  104.7098  140.1160  89.8018
 EYR  H50  H  HCH2  0   0.233  104.1071  136.8187  91.6551
 EYR  H51  H  HCH2  0   0.227  105.3888  138.0150  91.7530
 EYR  H52  H  HCH2  0   0.231  103.6345  139.8385  91.7764
 EYR  H53  H  HCH2  0   0.233  102.4004  138.6020  91.7266
 EYR  H54  H  H     0   0.217  103.2192  137.6686  93.9327
 EYR  H55  H  HCH3  0   0.235  104.9218  141.3751  94.7744
 EYR  H56  H  HCH3  0   0.240  104.3744  141.1709  93.1139
 EYR  H57  H  HCH3  0   0.240  103.2495  141.6859  94.3576
 EYR  H58  H  HCH2  0   0.229  103.5579  138.1968  96.0918
 EYR  H59  H  HCH2  0   0.230  104.7590  139.4544  96.3547
 EYR  H60  H  HCH2  0   0.241  102.8664  139.8050  97.8228
 EYR  H61  H  HCH2  0   0.234  102.9990  141.1363  96.7065
 EYR  H62  H  H     0   0.217  101.0847  140.3426  95.3672
 EYR  H63  H  HCH3  0   0.233  100.2894  137.3696  98.0818
 EYR  H64  H  HCH3  0   0.239  101.5547  138.4733  98.6121
 EYR  H65  H  HCH3  0   0.233   99.8625  138.8150  98.9711
 EYR  H66  H  HCH3  0   0.234   98.9227  139.6052  95.3779
 EYR  H67  H  HCH3  0   0.229   98.7487  138.0087  96.1154
 EYR  H68  H  HCH3  0   0.229   98.2439  139.4327  96.9998

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
 EYR  C48  C49  single  1.523  0.020  1.523
 EYR  C49  C50  single  1.533  0.020  1.533
 EYR  C50  C51  single  1.526  0.020  1.526
 EYR  C50  C52  single  1.531  0.020  1.531
 EYR  C52  C53  single  1.535  0.020  1.535
 EYR  C53  C54  single  1.498  0.020  1.498
 EYR  C54  C55  double  1.334  0.020  1.334
 EYR  C56  C55  single  1.509  0.020  1.509
 EYR  C55  C57  single  1.508  0.020  1.508
 EYR  C67  C65  single  1.511  0.020  1.511
 EYR  C67  C68  single  1.537  0.020  1.537
 EYR  C64  C65  double  1.335  0.020  1.335
 EYR  C64  C63  single  1.501  0.020  1.501
 EYR  C65  C66  single  1.499  0.020  1.499
 EYR  C58  C57  single  1.539  0.020  1.539
 EYR  C58  C59  single  1.497  0.020  1.497
 EYR  C68  C69  single  1.497  0.020  1.497
 EYR  C59  C60  double  1.336  0.020  1.336
 EYR  C63  C62  single  1.540  0.020  1.540
 EYR  C60  C62  single  1.507  0.020  1.507
 EYR  C60  C61  single  1.504  0.020  1.504
 EYR  C71  C70  single  1.501  0.020  1.501
 EYR  C69  C70  double  1.336  0.020  1.336
 EYR  C70  C72  single  1.506  0.020  1.506
 EYR  C72  C73  single  1.536  0.020  1.536
 EYR  C73  C74  single  1.496  0.020  1.496
 EYR  C74  C75  double  1.336  0.020  1.336
 EYR  C76  C75  single  1.501  0.020  1.501
 EYR  C75  C77  single  1.507  0.020  1.507
 EYR  C77  C78  single  1.537  0.020  1.537
 EYR  C81  C80  single  1.502  0.020  1.502
 EYR  C78  C79  single  1.496  0.020  1.496
 EYR  C80  C79  double  1.335  0.020  1.335
 EYR  C80  C82  single  1.505  0.020  1.505
 EYR  C83  C82  single  1.537  0.020  1.537
 EYR  C83  C84  single  1.496  0.020  1.496
 EYR  C86  C85  single  1.500  0.020  1.500
 EYR  C84  C85  double  1.336  0.020  1.336
 EYR  C85  C87  single  1.502  0.020  1.502
 EYR  C48  H1   single  0.970  0.020  1.090
 EYR  C48  H2   single  0.970  0.020  1.090
 EYR  C48  H3   single  0.970  0.020  1.090
 EYR  C49  H4   single  0.970  0.020  1.090
 EYR  C49  H5   single  0.970  0.020  1.090
 EYR  C50  H6   single  0.970  0.020  1.090
 EYR  C51  H7   single  0.970  0.020  1.090
 EYR  C51  H8   single  0.970  0.020  1.090
 EYR  C51  H9   single  0.970  0.020  1.090
 EYR  C52  H10  single  0.970  0.020  1.090
 EYR  C52  H11  single  0.970  0.020  1.090
 EYR  C53  H12  single  0.970  0.020  1.090
 EYR  C53  H13  single  0.970  0.020  1.090
 EYR  C54  H14  single  0.930  0.020  1.080
 EYR  C56  H15  single  0.970  0.020  1.090
 EYR  C56  H16  single  0.970  0.020  1.090
 EYR  C56  H17  single  0.970  0.020  1.090
 EYR  C57  H18  single  0.970  0.020  1.090
 EYR  C57  H19  single  0.970  0.020  1.090
 EYR  C58  H20  single  0.970  0.020  1.090
 EYR  C58  H21  single  0.970  0.020  1.090
 EYR  C59  H22  single  0.930  0.020  1.080
 EYR  C61  H23  single  0.970  0.020  1.090
 EYR  C61  H24  single  0.970  0.020  1.090
 EYR  C61  H25  single  0.970  0.020  1.090
 EYR  C62  H26  single  0.970  0.020  1.090
 EYR  C62  H27  single  0.970  0.020  1.090
 EYR  C63  H28  single  0.970  0.020  1.090
 EYR  C63  H29  single  0.970  0.020  1.090
 EYR  C64  H30  single  0.930  0.020  1.080
 EYR  C66  H31  single  0.970  0.020  1.090
 EYR  C66  H32  single  0.970  0.020  1.090
 EYR  C66  H33  single  0.970  0.020  1.090
 EYR  C67  H34  single  0.970  0.020  1.090
 EYR  C67  H35  single  0.970  0.020  1.090
 EYR  C68  H36  single  0.970  0.020  1.090
 EYR  C68  H37  single  0.970  0.020  1.090
 EYR  C69  H38  single  0.930  0.020  1.080
 EYR  C71  H39  single  0.970  0.020  1.090
 EYR  C71  H40  single  0.970  0.020  1.090
 EYR  C71  H41  single  0.970  0.020  1.090
 EYR  C72  H42  single  0.970  0.020  1.090
 EYR  C72  H43  single  0.970  0.020  1.090
 EYR  C73  H44  single  0.970  0.020  1.090
 EYR  C73  H45  single  0.970  0.020  1.090
 EYR  C74  H46  single  0.930  0.020  1.080
 EYR  C76  H47  single  0.970  0.020  1.090
 EYR  C76  H48  single  0.970  0.020  1.090
 EYR  C76  H49  single  0.970  0.020  1.090
 EYR  C77  H50  single  0.970  0.020  1.090
 EYR  C77  H51  single  0.970  0.020  1.090
 EYR  C78  H52  single  0.970  0.020  1.090
 EYR  C78  H53  single  0.970  0.020  1.090
 EYR  C79  H54  single  0.930  0.020  1.080
 EYR  C81  H55  single  0.970  0.020  1.090
 EYR  C81  H56  single  0.970  0.020  1.090
 EYR  C81  H57  single  0.970  0.020  1.090
 EYR  C82  H58  single  0.970  0.020  1.090
 EYR  C82  H59  single  0.970  0.020  1.090
 EYR  C83  H60  single  0.970  0.020  1.090
 EYR  C83  H61  single  0.970  0.020  1.090
 EYR  C84  H62  single  0.930  0.020  1.080
 EYR  C86  H63  single  0.970  0.020  1.090
 EYR  C86  H64  single  0.970  0.020  1.090
 EYR  C86  H65  single  0.970  0.020  1.090
 EYR  C87  H66  single  0.970  0.020  1.090
 EYR  C87  H67  single  0.970  0.020  1.090
 EYR  C87  H68  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
 EYR  H3   C48  H2   107.54  3.000
 EYR  H3   C48  H1   107.51  3.000
 EYR  H2   C48  H1   107.18  3.000
 EYR  H3   C48  C49  111.12  3.000
 EYR  H2   C48  C49  112.28  3.000
 EYR  H1   C48  C49  110.98  3.000
 EYR  H5   C49  H4   106.05  3.000
 EYR  H5   C49  C50  108.62  3.000
 EYR  H4   C49  C50  108.90  3.000
 EYR  H5   C49  C48  108.66  3.000
 EYR  H4   C49  C48  109.58  3.000
 EYR  C50  C49  C48  114.68  3.000
 EYR  H6   C50  C52  107.52  3.000
 EYR  H6   C50  C51  108.02  3.000
 EYR  C52  C50  C51  112.75  3.000
 EYR  H6   C50  C49  107.48  3.000
 EYR  C52  C50  C49  109.43  3.000
 EYR  C51  C50  C49  111.43  3.000
 EYR  H9   C51  H8   107.69  3.000
 EYR  H9   C51  H7   107.19  3.000
 EYR  H8   C51  H7   107.24  3.000
 EYR  H9   C51  C50  110.90  3.000
 EYR  H8   C51  C50  111.71  3.000
 EYR  H7   C51  C50  111.88  3.000
 EYR  H11  C52  H10  105.75  3.000
 EYR  H11  C52  C53  107.84  3.000
 EYR  H10  C52  C53  109.33  3.000
 EYR  H11  C52  C50  107.81  3.000
 EYR  H10  C52  C50  109.36  3.000
 EYR  C53  C52  C50  116.22  3.000
 EYR  H13  C53  H12  105.67  3.000
 EYR  H13  C53  C54  111.14  3.000
 EYR  H12  C53  C54  108.03  3.000
 EYR  H13  C53  C52  109.59  3.000
 EYR  H12  C53  C52  107.48  3.000
 EYR  C54  C53  C52  114.48  3.000
 EYR  H14  C54  C55  117.85  3.000
 EYR  H14  C54  C53  115.04  3.000
 EYR  C55  C54  C53  127.11  3.000
 EYR  C57  C55  C56  117.63  3.000
 EYR  C57  C55  C54  119.93  3.000
 EYR  C56  C55  C54  122.38  3.000
 EYR  H17  C56  H16  106.90  3.000
 EYR  H17  C56  H15  107.12  3.000
 EYR  H16  C56  H15  107.40  3.000
 EYR  H17  C56  C55  111.93  3.000
 EYR  H16  C56  C55  111.78  3.000
 EYR  H15  C56  C55  111.43  3.000
 EYR  H19  C57  H18  106.74  3.000
 EYR  H19  C57  C58  108.90  3.000
 EYR  H18  C57  C58  107.92  3.000
 EYR  H19  C57  C55  110.22  3.000
 EYR  H18  C57  C55  109.77  3.000
 EYR  C58  C57  C55  113.07  3.000
 EYR  H21  C58  H20  106.33  3.000
 EYR  H21  C58  C59  111.29  3.000
 EYR  H20  C58  C59  108.83  3.000
 EYR  H21  C58  C57  108.74  3.000
 EYR  H20  C58  C57  107.57  3.000
 EYR  C59  C58  C57  113.76  3.000
 EYR  H22  C59  C60  117.30  3.000
 EYR  H22  C59  C58  115.10  3.000
 EYR  C60  C59  C58  127.60  3.000
 EYR  C62  C60  C61  117.12  3.000
 EYR  C61  C60  C59  123.22  3.000
 EYR  C62  C60  C59  119.66  3.000
 EYR  H25  C61  H24  107.26  3.000
 EYR  H25  C61  H23  107.78  3.000
 EYR  H24  C61  H23  106.29  3.000
 EYR  H25  C61  C60  112.57  3.000
 EYR  H24  C61  C60  111.74  3.000
 EYR  H23  C61  C60  110.89  3.000
 EYR  H27  C62  H26  106.73  3.000
 EYR  H27  C62  C63  108.33  3.000
 EYR  H26  C62  C63  107.79  3.000
 EYR  H27  C62  C60  109.70  3.000
 EYR  H26  C62  C60  109.02  3.000
 EYR  C63  C62  C60  114.96  3.000
 EYR  H29  C63  H28  106.03  3.000
 EYR  H29  C63  C64  110.31  3.000
 EYR  H28  C63  C64  109.48  3.000
 EYR  H29  C63  C62  107.68  3.000
 EYR  H28  C63  C62  108.27  3.000
 EYR  C64  C63  C62  114.70  3.000
 EYR  H30  C64  C65  117.39  3.000
 EYR  H30  C64  C63  115.99  3.000
 EYR  C65  C64  C63  126.59  3.000
 EYR  C67  C65  C66  115.74  3.000
 EYR  C66  C65  C64  124.02  3.000
 EYR  C67  C65  C64  120.23  3.000
 EYR  H33  C66  H32  106.13  3.000
 EYR  H33  C66  H31  107.83  3.000
 EYR  H32  C66  H31  107.87  3.000
 EYR  H33  C66  C65  110.69  3.000
 EYR  H32  C66  C65  110.53  3.000
 EYR  H31  C66  C65  113.47  3.000
 EYR  H35  C67  H34  106.47  3.000
 EYR  H35  C67  C68  107.97  3.000
 EYR  H34  C67  C68  108.69  3.000
 EYR  H35  C67  C65  110.03  3.000
 EYR  H34  C67  C65  109.84  3.000
 EYR  C68  C67  C65  113.57  3.000
 EYR  H37  C68  H36  106.20  3.000
 EYR  H37  C68  C69  108.53  3.000
 EYR  H36  C68  C69  111.15  3.000
 EYR  H37  C68  C67  108.13  3.000
 EYR  H36  C68  C67  108.43  3.000
 EYR  C69  C68  C67  114.07  3.000
 EYR  H38  C69  C70  117.00  3.000
 EYR  H38  C69  C68  115.25  3.000
 EYR  C70  C69  C68  127.75  3.000
 EYR  C72  C70  C71  115.25  3.000
 EYR  C72  C70  C69  120.40  3.000
 EYR  C71  C70  C69  124.35  3.000
 EYR  H41  C71  H40  107.40  3.000
 EYR  H41  C71  H39  106.36  3.000
 EYR  H40  C71  H39  107.66  3.000
 EYR  H41  C71  C70  111.43  3.000
 EYR  H40  C71  C70  113.37  3.000
 EYR  H39  C71  C70  110.31  3.000
 EYR  H43  C72  H42  106.65  3.000
 EYR  H43  C72  C73  108.82  3.000
 EYR  H42  C72  C73  108.82  3.000
 EYR  H43  C72  C70  109.93  3.000
 EYR  H42  C72  C70  109.89  3.000
 EYR  C73  C72  C70  112.54  3.000
 EYR  H45  C73  H44  106.18  3.000
 EYR  H45  C73  C74  109.07  3.000
 EYR  H44  C73  C74  111.36  3.000
 EYR  H45  C73  C72  107.89  3.000
 EYR  H44  C73  C72  109.98  3.000
 EYR  C74  C73  C72  112.11  3.000
 EYR  H46  C74  C75  117.12  3.000
 EYR  H46  C74  C73  114.43  3.000
 EYR  C75  C74  C73  128.45  3.000
 EYR  C77  C75  C76  114.85  3.000
 EYR  C77  C75  C74  120.37  3.000
 EYR  C76  C75  C74  124.76  3.000
 EYR  H49  C76  H48  107.35  3.000
 EYR  H49  C76  H47  106.34  3.000
 EYR  H48  C76  H47  107.67  3.000
 EYR  H49  C76  C75  111.21  3.000
 EYR  H48  C76  C75  113.63  3.000
 EYR  H47  C76  C75  110.30  3.000
 EYR  H51  C77  H50  106.72  3.000
 EYR  H51  C77  C78  108.67  3.000
 EYR  H50  C77  C78  108.77  3.000
 EYR  H51  C77  C75  109.71  3.000
 EYR  H50  C77  C75  110.21  3.000
 EYR  C78  C77  C75  112.58  3.000
 EYR  H53  C78  H52  106.13  3.000
 EYR  H53  C78  C79  109.25  3.000
 EYR  H52  C78  C79  111.34  3.000
 EYR  H53  C78  C77  107.96  3.000
 EYR  H52  C78  C77  109.93  3.000
 EYR  C79  C78  C77  112.01  3.000
 EYR  H54  C79  C80  117.30  3.000
 EYR  H54  C79  C78  114.61  3.000
 EYR  C80  C79  C78  128.09  3.000
 EYR  C82  C80  C81  114.95  3.000
 EYR  C82  C80  C79  120.77  3.000
 EYR  C81  C80  C79  124.28  3.000
 EYR  H57  C81  H56  107.04  3.000
 EYR  H57  C81  H55  106.50  3.000
 EYR  H56  C81  H55  107.69  3.000
 EYR  H57  C81  C80  111.30  3.000
 EYR  H56  C81  C80  113.26  3.000
 EYR  H55  C81  C80  110.72  3.000
 EYR  H59  C82  H58  106.93  3.000
 EYR  H59  C82  C83  107.97  3.000
 EYR  H58  C82  C83  108.82  3.000
 EYR  H59  C82  C80  108.88  3.000
 EYR  H58  C82  C80  110.12  3.000
 EYR  C83  C82  C80  113.87  3.000
 EYR  H61  C83  H60  105.74  3.000
 EYR  H61  C83  C84  109.27  3.000
 EYR  H60  C83  C84  111.38  3.000
 EYR  H61  C83  C82  109.23  3.000
 EYR  H60  C83  C82  108.31  3.000
 EYR  C84  C83  C82  112.65  3.000
 EYR  H62  C84  C85  117.10  3.000
 EYR  H62  C84  C83  115.23  3.000
 EYR  C85  C84  C83  127.66  3.000
 EYR  C87  C85  C86  114.32  3.000
 EYR  C87  C85  C84  120.97  3.000
 EYR  C86  C85  C84  124.71  3.000
 EYR  H65  C86  H64  107.88  3.000
 EYR  H65  C86  H63  106.33  3.000
 EYR  H64  C86  H63  107.67  3.000
 EYR  H65  C86  C85  110.74  3.000
 EYR  H64  C86  C85  113.57  3.000
 EYR  H63  C86  C85  110.34  3.000
 EYR  H68  C87  H67  106.37  3.000
 EYR  H68  C87  H66  108.03  3.000
 EYR  H67  C87  H66  108.09  3.000
 EYR  H68  C87  C85  111.00  3.000
 EYR  H67  C87  C85  111.00  3.000
 EYR  H66  C87  C85  112.11  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
 EYR  Var_01  C56  C55  C54  C53     0.56   0.0  2
 EYR  Var_02  C62  C60  C59  C58  -179.80   0.0  2
 EYR  Var_03  C67  C65  C64  C63  -177.35   0.0  2
 EYR  Var_04  C71  C70  C69  C68    -1.19   0.0  2
 EYR  Var_05  C76  C75  C74  C73    -0.65   0.0  2
 EYR  Var_06  C81  C80  C79  C78     1.13   0.0  2
 EYR  Var_07  C86  C85  C84  C83     0.30   0.0  2
 EYR  Var_08  C54  C53  C52  C50    83.19  30.0  3
 EYR  Var_09  C55  C54  C53  C52  -134.45  30.0  3
 EYR  Var_10  C58  C57  C55  C54   -90.51  30.0  3
 EYR  Var_11  C59  C58  C57  C55   -57.66  30.0  2
 EYR  Var_12  C60  C59  C58  C57  -109.39  30.0  3
 EYR  Var_13  C63  C62  C60  C59   102.31  30.0  3
 EYR  Var_14  C64  C63  C62  C60    64.93  30.0  2
 EYR  Var_15  C65  C64  C63  C62    84.68  30.0  2
 EYR  Var_16  C68  C67  C65  C64    77.54  30.0  2
 EYR  Var_17  C69  C68  C67  C65    58.16  30.0  3
 EYR  Var_18  C70  C69  C68  C67   106.11  30.0  3
 EYR  Var_19  C73  C72  C70  C69  -106.57  30.0  3
 EYR  Var_20  C74  C73  C72  C70   177.71  30.0  3
 EYR  Var_21  C75  C74  C73  C72   122.22  30.0  3
 EYR  Var_22  C78  C77  C75  C74  -102.77  30.0  3
 EYR  Var_23  C79  C78  C77  C75  -179.10  30.0  3
 EYR  Var_24  C80  C79  C78  C77   121.56  30.0  3
 EYR  Var_25  C83  C82  C80  C79  -118.84  30.0  3
 EYR  Var_26  C84  C83  C82  C80    59.74  30.0  1
 EYR  Var_27  C85  C84  C83  C82   105.91  30.0  3
 EYR  Var_28  H1   C48  C49  C50   175.73  30.0  3
 EYR  Var_29  H15  C56  C55  C54   177.67  30.0  3
 EYR  Var_30  H23  C61  C60  C59   148.05  30.0  3
 EYR  Var_31  H31  C66  C65  C64    -4.87  30.0  3
 EYR  Var_32  H39  C71  C70  C69  -126.64  30.0  3
 EYR  Var_33  H47  C76  C75  C74  -119.98  30.0  3
 EYR  Var_34  H55  C81  C80  C79  -138.88  30.0  3
 EYR  Var_35  H63  C86  C85  C84  -123.66  30.0  3
 EYR  Var_36  H66  C87  C85  C84    -0.35  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 EYR  chir_01  C50  C49  C51  C52  negativ

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
 EYR  plan-1  C53  0.020
 EYR  plan-1  C54  0.020
 EYR  plan-1  C55  0.020
 EYR  plan-1  C56  0.020
 EYR  plan-1  C57  0.020
 EYR  plan-1  H14  0.020
 EYR  plan-2  C63  0.020
 EYR  plan-2  C64  0.020
 EYR  plan-2  C65  0.020
 EYR  plan-2  C66  0.020
 EYR  plan-2  C67  0.020
 EYR  plan-2  H30  0.020
 EYR  plan-3  C58  0.020
 EYR  plan-3  C59  0.020
 EYR  plan-3  C60  0.020
 EYR  plan-3  C61  0.020
 EYR  plan-3  C62  0.020
 EYR  plan-3  H22  0.020
 EYR  plan-4  C68  0.020
 EYR  plan-4  C69  0.020
 EYR  plan-4  C70  0.020
 EYR  plan-4  C71  0.020
 EYR  plan-4  C72  0.020
 EYR  plan-4  H38  0.020
 EYR  plan-5  C73  0.020
 EYR  plan-5  C74  0.020
 EYR  plan-5  C75  0.020
 EYR  plan-5  C76  0.020
 EYR  plan-5  C77  0.020
 EYR  plan-5  H46  0.020
 EYR  plan-6  C78  0.020
 EYR  plan-6  C79  0.020
 EYR  plan-6  C80  0.020
 EYR  plan-6  C81  0.020
 EYR  plan-6  C82  0.020
 EYR  plan-6  H54  0.020
 EYR  plan-7  C83  0.020
 EYR  plan-7  C84  0.020
 EYR  plan-7  C85  0.020
 EYR  plan-7  C86  0.020
 EYR  plan-7  C87  0.020
 EYR  plan-7  H62  0.020

