# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 13 13:06:28 2020
#   Inital geometry file: a 243 line input string
#   Ligand name: (6'R,11cis,11'cis,13cis,15cis)-4',5'-didehydro-5',6'-dihydro-beta,beta-carotene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=C/C=C\C=C(C)/C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)\C=C/C=C(C)/C=C/[C@H]2C(=CCCC2(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
 8CT  8CT  (6'R,11cis,11'cis,13cis,15cis)-4',5'-didehydro-5',6'-dihydro-beta,beta-carotene  ligand  96  40  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8CT
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
 8CT  C01  C  CH3   0  -0.732   6.5342   1.1147  -1.4869
 8CT  C02  C  C     0   0.003   7.2749  -0.1899  -1.5718
 8CT  C03  C  C     0   0.134   7.2017  -1.1695  -0.6499
 8CT  C04  C  CT    0  -0.159   8.0100  -2.4666  -0.7484
 8CT  C05  C  CH2   0  -0.413   8.5582  -2.6633  -2.1659
 8CT  C06  C  CH2   0  -0.446   9.1777  -1.4005  -2.7301
 8CT  C07  C  CH2   0  -0.469   8.1276  -0.3074  -2.8081
 8CT  C08  C  CH3   0  -0.646   9.1669  -2.4274   0.2599
 8CT  C09  C  CH3   0  -0.637   7.1175  -3.6716  -0.4248
 8CT  C10  C  C1    0  -0.307   6.3849  -1.0655   0.5648
 8CT  C11  C  C1    0  -0.268   5.1027  -0.6744   0.6329
 8CT  C12  C  C     0   0.134   4.3123  -0.5928   1.8523
 8CT  C13  C  C1    0  -0.339   3.0395  -0.1413   1.7568
 8CT  C14  C  C1    0  -0.220   2.1157   0.0668   2.8469
 8CT  C15  C  C1    0  -0.305   0.8393   0.4766   2.7353
 8CT  C16  C  C     0   0.059   0.0643   0.6620   1.4956
 8CT  C17  C  C1    0  -0.295  -0.5947   1.8109   1.2399
 8CT  C18  C  C1    0  -0.256  -0.5398   2.9950   2.0634
 8CT  C19  C  C1    0  -0.256  -1.2576   4.1289   1.8899
 8CT  C20  C  C1    0  -0.323  -2.2171   4.3613   0.8421
 8CT  C21  C  C     0   0.064  -3.0145   5.4461   0.7000
 8CT  C22  C  CH3   0  -0.733  -2.9697   6.6512   1.5947
 8CT  C23  C  C1    0  -0.260  -3.9843   5.5213  -0.3881
 8CT  C24  C  C1    0  -0.238  -4.7290   4.5212  -0.9066
 8CT  C25  C  C1    0  -0.346  -4.8156   3.1716  -0.4035
 8CT  C26  C  C     0   0.125  -5.3496   2.0990  -1.0321
 8CT  C27  C  CH3   0  -0.757  -5.9021   2.1310  -2.4240
 8CT  C28  C  C1    0  -0.275  -5.3497   0.8272  -0.3221
 8CT  C29  C  C1    0  -0.180  -5.7624  -0.3480  -0.8093
 8CT  C30  C  CH1   0  -0.338  -5.7386  -1.6310  -0.0301
 8CT  C31  C  C     0   0.133  -7.1702  -2.0661   0.2112
 8CT  C32  C  C1    0  -0.285  -7.7297  -3.0607  -0.4776
 8CT  C33  C  CH2   0  -0.481  -7.0198  -3.8874  -1.5024
 8CT  C34  C  CH2   0  -0.419  -5.6686  -3.3041  -1.8980
 8CT  C35  C  CT    0  -0.082  -4.8938  -2.7399  -0.7035
 8CT  C36  C  CH3   0  -0.646  -4.6114  -3.8428   0.3193
 8CT  C37  C  CH3   0  -0.642  -3.5563  -2.1790  -1.1837
 8CT  C38  C  CH3   0  -0.709  -7.9154  -1.3033   1.2639
 8CT  C39  C  CH3   0  -0.717  -0.0768  -0.5185   0.5771
 8CT  C40  C  CH3   0  -0.765   4.9558  -1.0136   3.1389
 8CT  H1   H  HCH3  0   0.233   7.1751   1.9320  -1.8244
 8CT  H2   H  HCH3  0   0.238   5.6612   1.1165  -2.1460
 8CT  H3   H  HCH3  0   0.246   6.1851   1.3491  -0.4840
 8CT  H6   H  HCH2  0   0.225   9.2795  -3.4859  -2.1578
 8CT  H7   H  HCH2  0   0.219   7.7402  -2.9784  -2.8236
 8CT  H8   H  HCH2  0   0.221  10.0088  -1.0698  -2.1007
 8CT  H9   H  HCH2  0   0.231   9.5991  -1.5878  -3.7201
 8CT  H10  H  HCH2  0   0.233   7.4673  -0.4801  -3.6678
 8CT  H11  H  HCH2  0   0.233   8.6012   0.6592  -3.0035
 8CT  H12  H  HCH3  0   0.229   8.8063  -2.3367   1.2859
 8CT  H13  H  HCH3  0   0.226   9.7521  -3.3482   0.2033
 8CT  H14  H  HCH3  0   0.230   9.8412  -1.5901   0.0756
 8CT  H15  H  HCH3  0   0.224   6.2538  -3.7115  -1.0914
 8CT  H16  H  HCH3  0   0.225   7.6807  -4.5996  -0.5486
 8CT  H17  H  HCH3  0   0.226   6.7430  -3.6518   0.5997
 8CT  H18  H  H     0   0.249   6.8699  -1.3883   1.4828
 8CT  H19  H  H     0   0.242   4.5877  -0.4033  -0.2838
 8CT  H20  H  H     0   0.243   2.6907   0.1347   0.7667
 8CT  H21  H  H     0   0.248   2.4917  -0.0642   3.8548
 8CT  H22  H  H     0   0.258   0.3115   0.6850   3.6613
 8CT  H23  H  H     0   0.238  -1.2061   1.8430   0.3440
 8CT  H24  H  H     0   0.247   0.1413   2.9731   2.9069
 8CT  H25  H  H     0   0.247  -1.1047   4.9155   2.6194
 8CT  H26  H  H     0   0.260  -2.3075   3.5924   0.0839
 8CT  H27  H  HCH3  0   0.246  -2.9560   7.5658   0.9985
 8CT  H28  H  HCH3  0   0.249  -3.8652   6.7000   2.2185
 8CT  H29  H  HCH3  0   0.247  -2.1044   6.6718   2.2527
 8CT  H30  H  H     0   0.245  -4.1356   6.5122  -0.8076
 8CT  H31  H  H     0   0.249  -5.3522   4.7785  -1.7559
 8CT  H32  H  H     0   0.253  -4.4193   3.0058   0.5939
 8CT  H33  H  HCH3  0   0.246  -5.3172   1.4897  -3.0873
 8CT  H34  H  HCH3  0   0.244  -6.9260   1.7531  -2.4459
 8CT  H35  H  HCH3  0   0.252  -5.9076   3.1286  -2.8565
 8CT  H36  H  H     0   0.228  -4.9552   0.8532   0.6912
 8CT  H37  H  H     0   0.248  -6.1624  -0.4068  -1.8182
 8CT  H38  H  HCH1  0   0.238  -5.2839  -1.4121   0.9457
 8CT  H40  H  H     0   0.224  -8.7623  -3.3268  -0.2675
 8CT  H42  H  HCH2  0   0.231  -6.8992  -4.9049  -1.1115
 8CT  H43  H  HCH2  0   0.239  -7.6499  -3.9986  -2.3896
 8CT  H44  H  HCH2  0   0.228  -5.0647  -4.0679  -2.3968
 8CT  H45  H  HCH2  0   0.225  -5.8170  -2.5091  -2.6359
 8CT  H46  H  HCH3  0   0.224  -4.0499  -4.6596  -0.1404
 8CT  H47  H  HCH3  0   0.224  -4.0104  -3.4575   1.1463
 8CT  H48  H  HCH3  0   0.232  -5.5233  -4.2618   0.7454
 8CT  H49  H  HCH3  0   0.226  -3.6862  -1.4362  -1.9720
 8CT  H50  H  HCH3  0   0.222  -3.0094  -1.6997  -0.3681
 8CT  H51  H  HCH3  0   0.223  -2.9286  -2.9802  -1.5805
 8CT  H52  H  HCH3  0   0.232  -7.8696  -0.2267   1.0845
 8CT  H53  H  HCH3  0   0.235  -8.9646  -1.5950   1.3109
 8CT  H54  H  HCH3  0   0.232  -7.4757  -1.4739   2.2504
 8CT  H55  H  HCH3  0   0.244  -0.5616  -1.3496   1.0952
 8CT  H56  H  HCH3  0   0.240  -0.6768  -0.2708  -0.2981
 8CT  H57  H  HCH3  0   0.244   0.8862  -0.8934   0.2293
 8CT  H58  H  HCH3  0   0.248   5.8252  -0.3931   3.3655
 8CT  H59  H  HCH3  0   0.257   4.2820  -0.9597   3.9895
 8CT  H60  H  HCH3  0   0.247   5.3134  -2.0432   3.0724

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
 8CT  C36  C35  single  1.530  0.020  1.530
 8CT  C33  C34  single  1.524  0.020  1.524
 8CT  C33  C32  single  1.496  0.020  1.496
 8CT  C34  C35  single  1.532  0.020  1.532
 8CT  C35  C37  single  1.528  0.020  1.528
 8CT  C35  C30  single  1.548  0.020  1.548
 8CT  C32  C31  double  1.333  0.020  1.333
 8CT  C30  C31  single  1.516  0.020  1.516
 8CT  C30  C29  single  1.501  0.020  1.501
 8CT  C31  C38  single  1.499  0.020  1.499
 8CT  C29  C28  double  1.337  0.020  1.337
 8CT  C28  C26  single  1.457  0.020  1.457
 8CT  C27  C26  single  1.498  0.020  1.498
 8CT  C26  C25  double  1.353  0.020  1.353
 8CT  C25  C24  single  1.443  0.020  1.443
 8CT  C24  C23  double  1.350  0.020  1.350
 8CT  C22  C21  single  1.502  0.020  1.502
 8CT  C23  C21  single  1.460  0.020  1.460
 8CT  C21  C20  double  1.354  0.020  1.354
 8CT  C20  C19  single  1.440  0.020  1.440
 8CT  C19  C18  double  1.353  0.020  1.353
 8CT  C18  C17  single  1.443  0.020  1.443
 8CT  C17  C16  double  1.349  0.020  1.349
 8CT  C16  C15  single  1.474  0.020  1.474
 8CT  C16  C39  single  1.502  0.020  1.502
 8CT  C15  C14  double  1.345  0.020  1.345
 8CT  C14  C13  single  1.444  0.020  1.444
 8CT  C13  C12  double  1.354  0.020  1.354
 8CT  C40  C12  single  1.499  0.020  1.499
 8CT  C12  C11  single  1.455  0.020  1.455
 8CT  C11  C10  double  1.342  0.020  1.342
 8CT  C09  C04  single  1.534  0.020  1.534
 8CT  C08  C04  single  1.535  0.020  1.535
 8CT  C10  C03  single  1.468  0.020  1.468
 8CT  C04  C03  single  1.531  0.020  1.531
 8CT  C04  C05  single  1.533  0.020  1.533
 8CT  C03  C02  double  1.347  0.020  1.347
 8CT  C02  C01  single  1.503  0.020  1.503
 8CT  C02  C07  single  1.506  0.020  1.506
 8CT  C05  C06  single  1.515  0.020  1.515
 8CT  C06  C07  single  1.518  0.020  1.518
 8CT  C01  H1   single  0.970  0.020  1.090
 8CT  C01  H2   single  0.970  0.020  1.090
 8CT  C01  H3   single  0.970  0.020  1.090
 8CT  C05  H6   single  0.970  0.020  1.090
 8CT  C05  H7   single  0.970  0.020  1.090
 8CT  C06  H8   single  0.970  0.020  1.090
 8CT  C06  H9   single  0.970  0.020  1.090
 8CT  C07  H10  single  0.970  0.020  1.090
 8CT  C07  H11  single  0.970  0.020  1.090
 8CT  C08  H12  single  0.970  0.020  1.090
 8CT  C08  H13  single  0.970  0.020  1.090
 8CT  C08  H14  single  0.970  0.020  1.090
 8CT  C09  H15  single  0.970  0.020  1.090
 8CT  C09  H16  single  0.970  0.020  1.090
 8CT  C09  H17  single  0.970  0.020  1.090
 8CT  C10  H18  single  0.930  0.020  1.080
 8CT  C11  H19  single  0.930  0.020  1.080
 8CT  C13  H20  single  0.930  0.020  1.080
 8CT  C14  H21  single  0.930  0.020  1.080
 8CT  C15  H22  single  0.930  0.020  1.080
 8CT  C17  H23  single  0.930  0.020  1.080
 8CT  C18  H24  single  0.930  0.020  1.080
 8CT  C19  H25  single  0.930  0.020  1.080
 8CT  C20  H26  single  0.930  0.020  1.080
 8CT  C22  H27  single  0.970  0.020  1.090
 8CT  C22  H28  single  0.970  0.020  1.090
 8CT  C22  H29  single  0.970  0.020  1.090
 8CT  C23  H30  single  0.930  0.020  1.080
 8CT  C24  H31  single  0.930  0.020  1.080
 8CT  C25  H32  single  0.930  0.020  1.080
 8CT  C27  H33  single  0.970  0.020  1.090
 8CT  C27  H34  single  0.970  0.020  1.090
 8CT  C27  H35  single  0.970  0.020  1.090
 8CT  C28  H36  single  0.930  0.020  1.080
 8CT  C29  H37  single  0.930  0.020  1.080
 8CT  C30  H38  single  0.970  0.020  1.090
 8CT  C32  H40  single  0.930  0.020  1.080
 8CT  C33  H42  single  0.970  0.020  1.090
 8CT  C33  H43  single  0.970  0.020  1.090
 8CT  C34  H44  single  0.970  0.020  1.090
 8CT  C34  H45  single  0.970  0.020  1.090
 8CT  C36  H46  single  0.970  0.020  1.090
 8CT  C36  H47  single  0.970  0.020  1.090
 8CT  C36  H48  single  0.970  0.020  1.090
 8CT  C37  H49  single  0.970  0.020  1.090
 8CT  C37  H50  single  0.970  0.020  1.090
 8CT  C37  H51  single  0.970  0.020  1.090
 8CT  C38  H52  single  0.970  0.020  1.090
 8CT  C38  H53  single  0.970  0.020  1.090
 8CT  C38  H54  single  0.970  0.020  1.090
 8CT  C39  H55  single  0.970  0.020  1.090
 8CT  C39  H56  single  0.970  0.020  1.090
 8CT  C39  H57  single  0.970  0.020  1.090
 8CT  C40  H58  single  0.970  0.020  1.090
 8CT  C40  H59  single  0.970  0.020  1.090
 8CT  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
 8CT  H3   C01  H2   107.41  3.000
 8CT  H3   C01  H1   108.18  3.000
 8CT  H2   C01  H1   106.32  3.000
 8CT  H3   C01  C02  113.42  3.000
 8CT  H2   C01  C02  111.15  3.000
 8CT  H1   C01  C02  110.06  3.000
 8CT  C07  C02  C03  122.38  3.000
 8CT  C07  C02  C01  113.15  3.000
 8CT  C03  C02  C01  124.46  3.000
 8CT  C10  C03  C04  114.02  3.000
 8CT  C04  C03  C02  122.90  3.000
 8CT  C10  C03  C02  123.03  3.000
 8CT  C09  C04  C08  108.66  3.000
 8CT  C08  C04  C05  109.95  3.000
 8CT  C09  C04  C05  107.60  3.000
 8CT  C05  C04  C03  110.91  3.000
 8CT  C08  C04  C03  109.51  3.000
 8CT  C09  C04  C03  110.16  3.000
 8CT  H7   C05  H6   106.28  3.000
 8CT  H7   C05  C06  108.74  3.000
 8CT  H6   C05  C06  111.08  3.000
 8CT  H7   C05  C04  108.97  3.000
 8CT  H6   C05  C04  109.00  3.000
 8CT  C06  C05  C04  112.56  3.000
 8CT  H9   C06  H8   106.28  3.000
 8CT  H9   C06  C07  110.11  3.000
 8CT  H8   C06  C07  109.72  3.000
 8CT  H9   C06  C05  110.63  3.000
 8CT  H8   C06  C05  110.39  3.000
 8CT  C07  C06  C05  109.66  3.000
 8CT  H11  C07  H10  105.04  3.000
 8CT  H11  C07  C06  110.24  3.000
 8CT  H10  C07  C06  110.07  3.000
 8CT  H11  C07  C02  108.83  3.000
 8CT  H10  C07  C02  108.33  3.000
 8CT  C06  C07  C02  113.93  3.000
 8CT  H14  C08  H13  107.88  3.000
 8CT  H14  C08  H12  107.41  3.000
 8CT  H13  C08  H12  107.20  3.000
 8CT  H14  C08  C04  112.00  3.000
 8CT  H13  C08  C04  110.37  3.000
 8CT  H12  C08  C04  111.75  3.000
 8CT  H17  C09  H16  107.38  3.000
 8CT  H17  C09  H15  107.60  3.000
 8CT  H16  C09  H15  107.91  3.000
 8CT  H17  C09  C04  112.55  3.000
 8CT  H16  C09  C04  110.09  3.000
 8CT  H15  C09  C04  111.12  3.000
 8CT  H18  C10  C11  118.02  3.000
 8CT  H18  C10  C03  115.44  3.000
 8CT  C11  C10  C03  126.46  3.000
 8CT  H19  C11  C12  115.83  3.000
 8CT  H19  C11  C10  118.88  3.000
 8CT  C12  C11  C10  125.28  3.000
 8CT  C40  C12  C13  123.90  3.000
 8CT  C40  C12  C11  118.06  3.000
 8CT  C13  C12  C11  118.05  3.000
 8CT  H20  C13  C14  116.52  3.000
 8CT  H20  C13  C12  116.82  3.000
 8CT  C14  C13  C12  126.60  3.000
 8CT  H21  C14  C15  116.31  3.000
 8CT  H21  C14  C13  117.56  3.000
 8CT  C15  C14  C13  126.04  3.000
 8CT  H22  C15  C16  115.94  3.000
 8CT  H22  C15  C14  116.67  3.000
 8CT  C16  C15  C14  127.38  3.000
 8CT  C39  C16  C17  120.49  3.000
 8CT  C39  C16  C15  117.70  3.000
 8CT  C17  C16  C15  121.57  3.000
 8CT  H23  C17  C18  117.92  3.000
 8CT  H23  C17  C16  117.19  3.000
 8CT  C18  C17  C16  124.88  3.000
 8CT  H24  C18  C19  116.74  3.000
 8CT  H24  C18  C17  116.82  3.000
 8CT  C19  C18  C17  126.45  3.000
 8CT  H25  C19  C20  117.83  3.000
 8CT  H25  C19  C18  116.55  3.000
 8CT  C20  C19  C18  125.60  3.000
 8CT  H26  C20  C21  116.49  3.000
 8CT  H26  C20  C19  116.76  3.000
 8CT  C21  C20  C19  126.75  3.000
 8CT  C23  C21  C22  115.00  3.000
 8CT  C23  C21  C20  120.73  3.000
 8CT  C22  C21  C20  124.26  3.000
 8CT  H29  C22  H28  107.81  3.000
 8CT  H29  C22  H27  107.73  3.000
 8CT  H28  C22  H27  106.54  3.000
 8CT  H29  C22  C21  113.55  3.000
 8CT  H28  C22  C21  110.59  3.000
 8CT  H27  C22  C21  110.32  3.000
 8CT  H30  C23  C24  116.77  3.000
 8CT  H30  C23  C21  115.30  3.000
 8CT  C24  C23  C21  127.92  3.000
 8CT  H31  C24  C25  117.42  3.000
 8CT  H31  C24  C23  116.22  3.000
 8CT  C25  C24  C23  126.29  3.000
 8CT  H32  C25  C26  116.73  3.000
 8CT  H32  C25  C24  116.17  3.000
 8CT  C26  C25  C24  127.09  3.000
 8CT  C28  C26  C27  118.14  3.000
 8CT  C27  C26  C25  124.08  3.000
 8CT  C28  C26  C25  117.75  3.000
 8CT  H35  C27  H34  107.75  3.000
 8CT  H35  C27  H33  107.45  3.000
 8CT  H34  C27  H33  106.66  3.000
 8CT  H35  C27  C26  113.02  3.000
 8CT  H34  C27  C26  110.92  3.000
 8CT  H33  C27  C26  110.75  3.000
 8CT  H36  C28  C29  118.18  3.000
 8CT  H36  C28  C26  115.67  3.000
 8CT  C29  C28  C26  126.13  3.000
 8CT  H37  C29  C30  116.19  3.000
 8CT  H37  C29  C28  119.95  3.000
 8CT  C30  C29  C28  123.84  3.000
 8CT  H38  C30  C35  107.65  3.000
 8CT  H38  C30  C31  107.87  3.000
 8CT  C35  C30  C31  112.27  3.000
 8CT  H38  C30  C29  107.30  3.000
 8CT  C31  C30  C29  108.25  3.000
 8CT  C35  C30  C29  113.26  3.000
 8CT  C38  C31  C32  122.28  3.000
 8CT  C38  C31  C30  115.81  3.000
 8CT  C32  C31  C30  121.91  3.000
 8CT  H40  C32  C33  116.62  3.000
 8CT  H40  C32  C31  118.79  3.000
 8CT  C33  C32  C31  124.55  3.000
 8CT  H43  C33  H42  104.97  3.000
 8CT  H43  C33  C34  109.82  3.000
 8CT  H42  C33  C34  110.49  3.000
 8CT  H43  C33  C32  109.78  3.000
 8CT  H42  C33  C32  108.71  3.000
 8CT  C34  C33  C32  112.77  3.000
 8CT  H45  C34  H44  105.94  3.000
 8CT  H45  C34  C35  109.07  3.000
 8CT  H44  C34  C35  109.49  3.000
 8CT  H45  C34  C33  109.43  3.000
 8CT  H44  C34  C33  109.91  3.000
 8CT  C35  C34  C33  112.77  3.000
 8CT  C37  C35  C36  108.25  3.000
 8CT  C37  C35  C34  109.45  3.000
 8CT  C36  C35  C34  110.43  3.000
 8CT  C37  C35  C30  110.58  3.000
 8CT  C34  C35  C30  109.09  3.000
 8CT  C36  C35  C30  109.04  3.000
 8CT  H48  C36  H47  107.44  3.000
 8CT  H48  C36  H46  107.88  3.000
 8CT  H47  C36  H46  107.43  3.000
 8CT  H48  C36  C35  112.57  3.000
 8CT  H47  C36  C35  110.68  3.000
 8CT  H46  C36  C35  110.63  3.000
 8CT  H51  C37  H50  107.77  3.000
 8CT  H51  C37  H49  107.78  3.000
 8CT  H50  C37  H49  107.47  3.000
 8CT  H51  C37  C35  110.36  3.000
 8CT  H50  C37  C35  111.38  3.000
 8CT  H49  C37  C35  111.89  3.000
 8CT  H54  C38  H53  107.84  3.000
 8CT  H54  C38  H52  106.56  3.000
 8CT  H53  C38  H52  108.13  3.000
 8CT  H54  C38  C31  110.75  3.000
 8CT  H53  C38  C31  111.89  3.000
 8CT  H52  C38  C31  111.44  3.000
 8CT  H57  C39  H56  107.96  3.000
 8CT  H57  C39  H55  106.35  3.000
 8CT  H56  C39  H55  108.03  3.000
 8CT  H57  C39  C16  112.46  3.000
 8CT  H56  C39  C16  111.35  3.000
 8CT  H55  C39  C16  110.45  3.000
 8CT  H60  C40  H59  107.31  3.000
 8CT  H60  C40  H58  106.72  3.000
 8CT  H59  C40  H58  107.65  3.000
 8CT  H60  C40  C12  110.67  3.000
 8CT  H59  C40  C12  113.07  3.000
 8CT  H58  C40  C12  111.13  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
 8CT  Var_01  C05  C04  C03  C02   -16.24  30.0  1
 8CT  Var_02  C05  C06  C07  C02    45.03  30.0  1
 8CT  Var_03  C06  C05  C04  C03    45.65  30.0  1
 8CT  Var_04  C06  C07  C02  C03   -16.89  30.0  1
 8CT  Var_05  C07  C02  C03  C04     2.11  30.0  1
 8CT  Var_06  C07  C06  C05  C04   -61.01  30.0  1
 8CT  Var_07  C33  C34  C35  C30   -58.97  30.0  1
 8CT  Var_08  C33  C32  C31  C30     2.73  30.0  1
 8CT  Var_09  C34  C33  C32  C31   -11.87  30.0  1
 8CT  Var_10  C35  C34  C33  C32    40.37  30.0  1
 8CT  Var_11  C11  C10  C03  C02    48.22  30.0  2
 8CT  Var_12  H15  C09  C04  C03    57.43  30.0  3
 8CT  Var_13  H12  C08  C04  C03    60.66  30.0  3
 8CT  Var_14  H1   C01  C02  C03   140.02  30.0  3
 8CT  Var_15  H46  C36  C35  C30   177.70  30.0  3
 8CT  Var_16  H49  C37  C35  C30   -64.83  30.0  3
 8CT  Var_17  H52  C38  C31  C30    52.69  30.0  3
 8CT  Var_18  C12  C11  C10  C03   179.37   0.0  2
 8CT  Var_19  C30  C29  C28  C26   179.95   0.0  2
 8CT  Var_20  C14  C13  C12  C11  -177.19   0.0  2
 8CT  Var_21  C16  C15  C14  C13     7.10   0.0  2
 8CT  Var_22  C18  C17  C16  C15     5.03   0.0  2
 8CT  Var_23  C20  C19  C18  C17     0.07   0.0  2
 8CT  Var_24  C22  C21  C20  C19     3.73   0.0  2
 8CT  Var_25  C25  C24  C23  C21     6.31   0.0  2
 8CT  Var_26  C28  C26  C25  C24  -179.00   0.0  2
 8CT  Var_27  C13  C12  C11  C10   178.13  30.0  1
 8CT  Var_28  C15  C14  C13  C12  -177.79  30.0  1
 8CT  Var_29  C17  C16  C15  C14  -128.45  30.0  1
 8CT  Var_30  C19  C18  C17  C16  -175.03  30.0  1
 8CT  Var_31  C21  C20  C19  C18   175.02  30.0  1
 8CT  Var_32  C24  C23  C21  C20    36.90  30.0  2
 8CT  Var_33  C26  C25  C24  C23  -166.87  30.0  2
 8CT  Var_34  C29  C28  C26  C25  -175.97  30.0  2
 8CT  Var_35  H58  C40  C12  C11    61.23  30.0  3
 8CT  Var_36  H55  C39  C16  C15    59.29  30.0  3
 8CT  Var_37  H27  C22  C21  C20   132.71  30.0  3
 8CT  Var_38  H33  C27  C26  C25   115.85  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
 8CT  chir_01  C30  C35  C31  C29  positiv

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
 8CT  plan-1  C03  0.020
 8CT  plan-1  C10  0.020
 8CT  plan-1  C11  0.020
 8CT  plan-1  C12  0.020
 8CT  plan-1  H18  0.020
 8CT  plan-1  H19  0.020
 8CT  plan-2  C26  0.020
 8CT  plan-2  C28  0.020
 8CT  plan-2  C29  0.020
 8CT  plan-2  C30  0.020
 8CT  plan-2  H36  0.020
 8CT  plan-2  H37  0.020
 8CT  plan-3  C24  0.020
 8CT  plan-3  C25  0.020
 8CT  plan-3  C26  0.020
 8CT  plan-3  C27  0.020
 8CT  plan-3  C28  0.020
 8CT  plan-3  H32  0.020
 8CT  plan-4  C21  0.020
 8CT  plan-4  C23  0.020
 8CT  plan-4  C24  0.020
 8CT  plan-4  C25  0.020
 8CT  plan-4  H30  0.020
 8CT  plan-4  H31  0.020
 8CT  plan-5  C19  0.020
 8CT  plan-5  C20  0.020
 8CT  plan-5  C21  0.020
 8CT  plan-5  C22  0.020
 8CT  plan-5  C23  0.020
 8CT  plan-5  H26  0.020
 8CT  plan-6  C17  0.020
 8CT  plan-6  C18  0.020
 8CT  plan-6  C19  0.020
 8CT  plan-6  C20  0.020
 8CT  plan-6  H24  0.020
 8CT  plan-6  H25  0.020
 8CT  plan-7  C15  0.020
 8CT  plan-7  C16  0.020
 8CT  plan-7  C17  0.020
 8CT  plan-7  C18  0.020
 8CT  plan-7  C39  0.020
 8CT  plan-7  H23  0.020
 8CT  plan-8  C13  0.020
 8CT  plan-8  C14  0.020
 8CT  plan-8  C15  0.020
 8CT  plan-8  C16  0.020
 8CT  plan-8  H21  0.020
 8CT  plan-8  H22  0.020
 8CT  plan-9  C11  0.020
 8CT  plan-9  C12  0.020
 8CT  plan-9  C13  0.020
 8CT  plan-9  C14  0.020
 8CT  plan-9  C40  0.020
 8CT  plan-9  H20  0.020

