# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 06:07:20 2022
#   Inital geometry file: a 164 line input string
#   Ligand name: (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-(6-methyl-6-oxidanyl-hept-1-enylidene)-2,3,3~{a},5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(O)CCC[CH]=[C@@]=[C]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=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
 T0H  T0H  "(1R,3S,Z)-5-(2-((3aS,7aS,E)-1-(6-hydroxy-6-methylhept-1-en-1-ylidene)-7a-methyloctahydro-4H-inden-4-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol"
  ligand  70  30  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_T0H
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
 T0H  O2   O  OH1   0  -0.665  -36.3462  20.1201   -2.2782
 T0H  C1   C  CH1   0   0.037  -35.5367  22.1768   -4.3146
 T0H  C2   C  CH2   0  -0.522  -36.9705  21.7802   -3.9512
 T0H  C3   C  CH1   0   0.026  -37.0732  20.3357   -3.4709
 T0H  C4   C  CH2   0  -0.510  -36.5057  19.3946   -4.5260
 T0H  C5   C  C     0   0.099  -35.1081  19.7892   -4.9187
 T0H  C6   C  C1    0  -0.302  -34.0913  18.9114   -4.8767
 T0H  C7   C  C1    0  -0.361  -32.6988  19.1949   -5.1668
 T0H  C8   C  C     0   0.148  -31.6978  18.3020   -5.2096
 T0H  C9   C  CH2   0  -0.503  -31.8236  16.8173   -4.9853
 T0H  C10  C  C     0   0.049  -34.9762  21.2057   -5.3228
 T0H  C11  C  CH2   0  -0.439  -31.2109  15.9932   -6.1282
 T0H  C12  C  CH2   0  -0.417  -29.7958  16.4427   -6.4964
 T0H  C13  C  CT    0  -0.106  -29.7575  17.9428   -6.7598
 T0H  C14  C  CH1   0  -0.249  -30.2831  18.6837   -5.5081
 T0H  C15  C  CH2   0  -0.468  -29.8674  20.1307   -5.7341
 T0H  C16  C  CH2   0  -0.469  -28.4580  19.9997   -6.3469
 T0H  C17  C  C     0  -0.009  -28.3837  18.5735   -6.8801
 T0H  C18  C  CH3   0  -0.648  -30.5561  18.2964   -8.0217
 T0H  C19  C  C2    0  -0.582  -34.4605  21.5745   -6.4944
 T0H  C20  C  CSP   0   0.218  -27.3164  17.9747   -7.3242
 T0H  C22  C  C1    0  -0.481  -26.2521  17.3585   -7.7655
 T0H  C23  C  CH2   0  -0.480  -25.7949  17.3538   -9.1996
 T0H  C24  C  CH2   0  -0.460  -24.4961  18.1402   -9.4180
 T0H  C25  C  CH2   0  -0.452  -23.2536  17.5797   -8.7118
 T0H  C27  C  CT    0   0.214  -22.3411  16.6581   -9.5383
 T0H  O1   O  OH1   0  -0.665  -35.4723  23.4855   -4.8222
 T0H  C26  C  CH3   0  -0.677  -23.1043  15.4722  -10.1228
 T0H  C28  C  CH3   0  -0.657  -21.6476  17.4326  -10.6520
 T0H  O3   O  OH1   0  -0.676  -21.2934  16.1860   -8.6962
 T0H  H1   H  HOH1  0   0.447  -36.6885  20.7162   -1.6044
 T0H  H2   H  HCH1  0   0.214  -34.9192  22.0880   -3.4077
 T0H  H3   H  HCH2  0   0.245  -37.3552  22.4576   -3.1803
 T0H  H4   H  HCH2  0   0.235  -37.6087  21.9065   -4.8309
 T0H  H5   H  HCH1  0   0.223  -38.1347  20.0944   -3.3237
 T0H  H6   H  HCH2  0   0.246  -37.1601  19.4475   -5.4030
 T0H  H7   H  HCH2  0   0.251  -36.5335  18.3630   -4.1680
 T0H  H8   H  H     0   0.233  -34.3385  17.9005   -4.5677
 T0H  H9   H  H     0   0.239  -32.4546  20.2346   -5.3539
 T0H  H10  H  HCH2  0   0.245  -32.8580  16.5086   -4.8343
 T0H  H11  H  HCH2  0   0.232  -31.2899  16.5712   -4.0592
 T0H  H12  H  HCH2  0   0.225  -31.8597  16.0560   -7.0052
 T0H  H13  H  HCH2  0   0.236  -31.1970  14.9406   -5.8375
 T0H  H14  H  HCH2  0   0.219  -29.1107  16.2095   -5.6747
 T0H  H15  H  HCH2  0   0.229  -29.4413  15.8850   -7.3679
 T0H  H16  H  HCH1  0   0.242  -29.6747  18.3068   -4.6703
 T0H  H17  H  HCH2  0   0.231  -30.5451  20.6362   -6.4250
 T0H  H18  H  HCH2  0   0.244  -29.8608  20.7117   -4.8113
 T0H  H19  H  HCH2  0   0.247  -27.6861  20.1588   -5.5919
 T0H  H20  H  HCH2  0   0.248  -28.2833  20.7360   -7.1331
 T0H  H21  H  HCH3  0   0.235  -30.4899  19.3559   -8.2717
 T0H  H22  H  HCH3  0   0.231  -30.1605  17.7383   -8.8723
 T0H  H23  H  HCH3  0   0.232  -31.6148  18.0543   -7.9248
 T0H  H24  H  H     0   0.242  -34.3853  22.6097   -6.7960
 T0H  H25  H  H     0   0.237  -34.1006  20.8349   -7.1977
 T0H  H26  H  H     0   0.251  -25.6381  16.8173   -7.0480
 T0H  H27  H  HCH2  0   0.237  -26.5772  17.7828   -9.8285
 T0H  H28  H  HCH2  0   0.236  -25.6658  16.3189   -9.5268
 T0H  H29  H  HCH2  0   0.233  -24.6676  19.1639   -9.0777
 T0H  H30  H  HCH2  0   0.234  -24.3183  18.2175  -10.4942
 T0H  H31  H  HCH2  0   0.226  -23.5593  17.0342   -7.8116
 T0H  H32  H  HCH2  0   0.230  -22.6362  18.4095   -8.3559
 T0H  H33  H  HOH1  0   0.452  -35.7510  24.0894   -4.1269
 T0H  H34  H  HCH3  0   0.224  -23.6072  14.8985   -9.3401
 T0H  H35  H  HCH3  0   0.225  -23.8637  15.7919  -10.8372
 T0H  H36  H  HCH3  0   0.234  -22.4209  14.8018  -10.6470
 T0H  H37  H  HCH3  0   0.227  -21.0742  18.2702  -10.2504
 T0H  H38  H  HCH3  0   0.229  -20.9654  16.7863  -11.2070
 T0H  H39  H  HCH3  0   0.225  -22.3704  17.8334  -11.3620
 T0H  H40  H  HOH1  0   0.436  -21.6916  15.6703   -7.9865

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
 T0H  C28  C27  single  1.524  0.020  1.524
 T0H  C26  C27  single  1.527  0.020  1.527
 T0H  C27  O3   single  1.425  0.020  1.425
 T0H  C27  C25  single  1.538  0.020  1.538
 T0H  C25  C24  single  1.535  0.020  1.535
 T0H  C24  C23  single  1.534  0.020  1.534
 T0H  C23  C22  single  1.505  0.020  1.505
 T0H  C18  C13  single  1.535  0.020  1.535
 T0H  C22  C20  double  1.307  0.020  1.307
 T0H  C19  C10  double  1.332  0.020  1.332
 T0H  C11  C12  single  1.530  0.020  1.530
 T0H  C11  C9   single  1.537  0.020  1.537
 T0H  C12  C13  single  1.524  0.020  1.524
 T0H  C20  C17  double  1.302  0.020  1.302
 T0H  C4   C5   single  1.504  0.020  1.504
 T0H  C4   C3   single  1.523  0.020  1.523
 T0H  C13  C17  single  1.516  0.020  1.516
 T0H  C13  C14  single  1.547  0.020  1.547
 T0H  C10  C5   single  1.479  0.020  1.479
 T0H  C10  C1   single  1.508  0.020  1.508
 T0H  O1   C1   single  1.405  0.020  1.405
 T0H  C2   C1   single  1.531  0.020  1.531
 T0H  C2   C3   single  1.526  0.020  1.526
 T0H  C5   C6   double  1.344  0.020  1.344
 T0H  C17  C16  single  1.524  0.020  1.524
 T0H  C6   C7   single  1.450  0.020  1.450
 T0H  C3   O2   single  1.413  0.020  1.413
 T0H  C9   C8   single  1.507  0.020  1.507
 T0H  C7   C8   double  1.342  0.020  1.342
 T0H  C8   C14  single  1.495  0.020  1.495
 T0H  C14  C15  single  1.522  0.020  1.522
 T0H  C16  C15  single  1.542  0.020  1.542
 T0H  O2   H1   single  0.850  0.020  0.980
 T0H  C1   H2   single  0.970  0.020  1.090
 T0H  C2   H3   single  0.970  0.020  1.090
 T0H  C2   H4   single  0.970  0.020  1.090
 T0H  C3   H5   single  0.970  0.020  1.090
 T0H  C4   H6   single  0.970  0.020  1.090
 T0H  C4   H7   single  0.970  0.020  1.090
 T0H  C6   H8   single  0.930  0.020  1.080
 T0H  C7   H9   single  0.930  0.020  1.080
 T0H  C9   H10  single  0.970  0.020  1.090
 T0H  C9   H11  single  0.970  0.020  1.090
 T0H  C11  H12  single  0.970  0.020  1.090
 T0H  C11  H13  single  0.970  0.020  1.090
 T0H  C12  H14  single  0.970  0.020  1.090
 T0H  C12  H15  single  0.970  0.020  1.090
 T0H  C14  H16  single  0.970  0.020  1.090
 T0H  C15  H17  single  0.970  0.020  1.090
 T0H  C15  H18  single  0.970  0.020  1.090
 T0H  C16  H19  single  0.970  0.020  1.090
 T0H  C16  H20  single  0.970  0.020  1.090
 T0H  C18  H21  single  0.970  0.020  1.090
 T0H  C18  H22  single  0.970  0.020  1.090
 T0H  C18  H23  single  0.970  0.020  1.090
 T0H  C19  H24  single  0.930  0.020  1.080
 T0H  C19  H25  single  0.930  0.020  1.080
 T0H  C22  H26  single  0.930  0.020  1.080
 T0H  C23  H27  single  0.970  0.020  1.090
 T0H  C23  H28  single  0.970  0.020  1.090
 T0H  C24  H29  single  0.970  0.020  1.090
 T0H  C24  H30  single  0.970  0.020  1.090
 T0H  C25  H31  single  0.970  0.020  1.090
 T0H  C25  H32  single  0.970  0.020  1.090
 T0H  O1   H33  single  0.850  0.020  0.980
 T0H  C26  H34  single  0.970  0.020  1.090
 T0H  C26  H35  single  0.970  0.020  1.090
 T0H  C26  H36  single  0.970  0.020  1.090
 T0H  C28  H37  single  0.970  0.020  1.090
 T0H  C28  H38  single  0.970  0.020  1.090
 T0H  C28  H39  single  0.970  0.020  1.090
 T0H  O3   H40  single  0.850  0.020  0.980

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
 T0H  H1   O2   C3   108.26  3.000
 T0H  H2   C1   O1   110.31  3.000
 T0H  H2   C1   C10  106.88  3.000
 T0H  O1   C1   C10  109.95  3.000
 T0H  H2   C1   C2   107.99  3.000
 T0H  O1   C1   C2   111.70  3.000
 T0H  C10  C1   C2   109.87  3.000
 T0H  H4   C2   H3   106.83  3.000
 T0H  H4   C2   C3   108.85  3.000
 T0H  H3   C2   C3   109.89  3.000
 T0H  H4   C2   C1   108.99  3.000
 T0H  H3   C2   C1   109.60  3.000
 T0H  C3   C2   C1   112.51  3.000
 T0H  H5   C3   C4   108.49  3.000
 T0H  H5   C3   C2   108.37  3.000
 T0H  C4   C3   C2   109.98  3.000
 T0H  H5   C3   O2   110.52  3.000
 T0H  C2   C3   O2   112.05  3.000
 T0H  C4   C3   O2   107.38  3.000
 T0H  H7   C4   H6   107.02  3.000
 T0H  H7   C4   C5   110.91  3.000
 T0H  H6   C4   C5   109.47  3.000
 T0H  H7   C4   C3   110.30  3.000
 T0H  H6   C4   C3   107.58  3.000
 T0H  C5   C4   C3   111.40  3.000
 T0H  C10  C5   C6   124.52  3.000
 T0H  C6   C5   C4   121.56  3.000
 T0H  C10  C5   C4   113.92  3.000
 T0H  H8   C6   C7   117.23  3.000
 T0H  H8   C6   C5   116.42  3.000
 T0H  C7   C6   C5   126.33  3.000
 T0H  H9   C7   C8   117.68  3.000
 T0H  H9   C7   C6   115.99  3.000
 T0H  C8   C7   C6   126.33  3.000
 T0H  C14  C8   C9   111.11  3.000
 T0H  C14  C8   C7   122.83  3.000
 T0H  C9   C8   C7   126.06  3.000
 T0H  H11  C9   H10  106.34  3.000
 T0H  H11  C9   C11  108.28  3.000
 T0H  H10  C9   C11  109.24  3.000
 T0H  H11  C9   C8   107.83  3.000
 T0H  H10  C9   C8   112.26  3.000
 T0H  C11  C9   C8   112.61  3.000
 T0H  C19  C10  C5   122.68  3.000
 T0H  C5   C10  C1   113.64  3.000
 T0H  C19  C10  C1   123.62  3.000
 T0H  H13  C11  H12  106.07  3.000
 T0H  H13  C11  C12  109.60  3.000
 T0H  H12  C11  C12  109.83  3.000
 T0H  H13  C11  C9   108.90  3.000
 T0H  H12  C11  C9   109.23  3.000
 T0H  C12  C11  C9   112.97  3.000
 T0H  H15  C12  H14  106.65  3.000
 T0H  H15  C12  C13  110.87  3.000
 T0H  H14  C12  C13  108.89  3.000
 T0H  H15  C12  C11  109.98  3.000
 T0H  H14  C12  C11  109.61  3.000
 T0H  C13  C12  C11  110.74  3.000
 T0H  C18  C13  C17  108.08  3.000
 T0H  C17  C13  C14   99.96  3.000
 T0H  C18  C13  C14  112.23  3.000
 T0H  C14  C13  C12  108.86  3.000
 T0H  C17  C13  C12  116.48  3.000
 T0H  C18  C13  C12  110.85  3.000
 T0H  H16  C14  C15  106.69  3.000
 T0H  H16  C14  C13  105.30  3.000
 T0H  C15  C14  C13  104.02  3.000
 T0H  H16  C14  C8   106.46  3.000
 T0H  C15  C14  C8   122.04  3.000
 T0H  C13  C14  C8   111.15  3.000
 T0H  H18  C15  H17  107.01  3.000
 T0H  H18  C15  C16  112.08  3.000
 T0H  H17  C15  C16  110.80  3.000
 T0H  H18  C15  C14  112.48  3.000
 T0H  H17  C15  C14  111.37  3.000
 T0H  C16  C15  C14  103.17  3.000
 T0H  H20  C16  H19  106.67  3.000
 T0H  H20  C16  C17  111.80  3.000
 T0H  H19  C16  C17  110.11  3.000
 T0H  H20  C16  C15  112.04  3.000
 T0H  H19  C16  C15  111.04  3.000
 T0H  C17  C16  C15  105.25  3.000
 T0H  C20  C17  C16  126.13  3.000
 T0H  C16  C17  C13  108.49  3.000
 T0H  C20  C17  C13  125.35  3.000
 T0H  H23  C18  H22  107.92  3.000
 T0H  H23  C18  H21  107.16  3.000
 T0H  H22  C18  H21  107.22  3.000
 T0H  H23  C18  C13  112.40  3.000
 T0H  H22  C18  C13  109.54  3.000
 T0H  H21  C18  C13  112.38  3.000
 T0H  H25  C19  H24  116.74  3.000
 T0H  H25  C19  C10  120.74  3.000
 T0H  H24  C19  C10  122.52  3.000
 T0H  C22  C20  C17  180.00  3.000
 T0H  H26  C22  C23  117.07  3.000
 T0H  H26  C22  C20  118.12  3.000
 T0H  C23  C22  C20  124.80  3.000
 T0H  H28  C23  H27  106.52  3.000
 T0H  H28  C23  C24  110.05  3.000
 T0H  H27  C23  C24  108.87  3.000
 T0H  H28  C23  C22  108.91  3.000
 T0H  H27  C23  C22  109.27  3.000
 T0H  C24  C23  C22  113.03  3.000
 T0H  H30  C24  H29  105.41  3.000
 T0H  H30  C24  C25  110.30  3.000
 T0H  H29  C24  C25  109.02  3.000
 T0H  H30  C24  C23  108.30  3.000
 T0H  H29  C24  C23  107.65  3.000
 T0H  C25  C24  C23  115.64  3.000
 T0H  H32  C25  H31  105.53  3.000
 T0H  H32  C25  C27  107.13  3.000
 T0H  H31  C25  C27  107.98  3.000
 T0H  H32  C25  C24  109.24  3.000
 T0H  H31  C25  C24  109.50  3.000
 T0H  C27  C25  C24  116.86  3.000
 T0H  O3   C27  C28  105.42  3.000
 T0H  O3   C27  C26  109.67  3.000
 T0H  C28  C27  C26  110.04  3.000
 T0H  O3   C27  C25  108.50  3.000
 T0H  C26  C27  C25  112.00  3.000
 T0H  C28  C27  C25  110.99  3.000
 T0H  H33  O1   C1   108.07  3.000
 T0H  H36  C26  H35  107.54  3.000
 T0H  H36  C26  H34  108.03  3.000
 T0H  H35  C26  H34  107.61  3.000
 T0H  H36  C26  C27  110.36  3.000
 T0H  H35  C26  C27  111.80  3.000
 T0H  H34  C26  C27  111.32  3.000
 T0H  H39  C28  H38  107.52  3.000
 T0H  H39  C28  H37  107.82  3.000
 T0H  H38  C28  H37  108.25  3.000
 T0H  H39  C28  C27  111.19  3.000
 T0H  H38  C28  C27  110.80  3.000
 T0H  H37  C28  C27  111.12  3.000
 T0H  H40  O3   C27  107.99  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
 T0H  Var_01  C4   C5   C10  C1     52.17  30.0  1
 T0H  Var_02  C10  C5   C4   C3    -52.59  30.0  1
 T0H  Var_03  C12  C11  C9   C8     49.44  30.0  1
 T0H  Var_04  C13  C12  C11  C9    -52.20  30.0  1
 T0H  Var_05  C14  C8   C9   C11   -52.25  30.0  1
 T0H  Var_06  C15  C16  C17  C13     7.37  30.0  1
 T0H  Var_07  C17  C16  C15  C14    19.81  30.0  1
 T0H  Var_08  C6   C5   C10  C1   -126.95  30.0  1
 T0H  Var_09  C6   C5   C4   C3    126.57  30.0  1
 T0H  Var_10  C19  C10  C5   C4   -125.14  30.0  1
 T0H  Var_11  C11  C9   C8   C7    127.25  30.0  1
 T0H  Var_12  C20  C17  C16  C15  -170.53  30.0  1
 T0H  Var_13  H12  C11  C9   C8    -73.11  30.0  1
 T0H  Var_14  H13  C11  C9   C8    171.47  30.0  1
 T0H  Var_15  H14  C12  C11  C9     67.96  30.0  1
 T0H  Var_16  H15  C12  C11  C9   -175.09  30.0  1
 T0H  Var_17  H6   C4   C5   C10    66.27  30.0  1
 T0H  Var_18  H7   C4   C5   C10  -175.86  30.0  1
 T0H  Var_19  H10  C9   C11  C12   174.90  30.0  1
 T0H  Var_20  H11  C9   C11  C12   -69.69  30.0  1
 T0H  Var_21  H12  C11  C12  C13    70.01  30.0  1
 T0H  Var_22  H13  C11  C12  C13  -173.83  30.0  1
 T0H  Var_23  H19  C16  C17  C13   127.12  30.0  1
 T0H  Var_24  H20  C16  C17  C13  -114.49  30.0  1
 T0H  Var_25  H10  C9   C8   C14  -176.05  30.0  1
 T0H  Var_26  H11  C9   C8   C14    67.15  30.0  1
 T0H  Var_27  H19  C16  C15  C14   -99.32  30.0  1
 T0H  Var_28  H20  C16  C15  C14   141.52  30.0  1
 T0H  Var_29  H17  C15  C16  C17   -99.48  30.0  1
 T0H  Var_30  H18  C15  C16  C17   141.05  30.0  1
 T0H  Var_31  C7   C6   C5   C4   -176.74   0.0  2
 T0H  Var_32  C9   C8   C7   C6      1.03   0.0  2
 T0H  Var_33  C14  C8   C7   C6   -179.53   0.0  2
 T0H  Var_34  C10  C5   C6   C7      2.32   0.0  2
 T0H  Var_35  C22  C20  C17  C13   -23.98   0.0  2
 T0H  Var_36  C22  C20  C17  C16   153.58   0.0  2
 T0H  Var_37  C8   C7   C6   C5   -175.36  30.0  2
 T0H  Var_38  C19  C10  C5   C6     55.73  30.0  1
 T0H  Var_39  H24  C19  C10  C1      1.57   0.0  2
 T0H  Var_40  H25  C19  C10  C1   -177.95   0.0  2
 T0H  Var_41  H8   C6   C5   C4      1.41   0.0  2
 T0H  Var_42  H24  C19  C10  C5    178.62   0.0  2
 T0H  Var_43  H25  C19  C10  C5     -0.91   0.0  2
 T0H  Var_44  H9   C7   C8   C9   -179.75   0.0  2
 T0H  Var_45  H8   C6   C5   C10  -179.53   0.0  2
 T0H  Var_46  H9   C7   C8   C14    -0.31   0.0  2
 T0H  Var_47  H6   C4   C5   C6   -114.57  30.0  1
 T0H  Var_48  H7   C4   C5   C6      3.30  30.0  1
 T0H  Var_49  H10  C9   C8   C7      3.45  30.0  1
 T0H  Var_50  H11  C9   C8   C7   -113.35  30.0  1
 T0H  Var_51  H19  C16  C17  C20   -50.78  30.0  1
 T0H  Var_52  H20  C16  C17  C20    67.61  30.0  1
 T0H  Var_53  C23  C22  C20  C17   115.88   0.0  2
 T0H  Var_54  H26  C22  C20  C17   -64.97   0.0  2
 T0H  Var_55  H9   C7   C6   C5      5.41  30.0  2
 T0H  Var_56  H8   C6   C7   C8      6.50  30.0  3
 T0H  Var_57  C24  C23  C22  C20   111.15  30.0  1
 T0H  Var_58  C25  C24  C23  C22    64.24  30.0  2
 T0H  Var_59  C27  C25  C24  C23    95.44  30.0  1
 T0H  Var_60  C28  C27  C25  C24    67.75  30.0  2
 T0H  Var_61  C26  C27  C25  C24   -55.67  30.0  2
 T0H  Var_62  O3   C27  C25  C24  -176.87  30.0  2
 T0H  Var_63  H27  C23  C22  C20   -10.23  30.0  1
 T0H  Var_64  H28  C23  C22  C20  -126.21  30.0  1
 T0H  Var_65  H29  C24  C23  C22   -57.90  30.0  2
 T0H  Var_66  H30  C24  C23  C22  -171.42  30.0  2
 T0H  Var_67  H31  C25  C24  C23   -27.68  30.0  1
 T0H  Var_68  H32  C25  C24  C23  -142.80  30.0  1
 T0H  Var_69  H26  C22  C23  C24   -68.00  30.0  3
 T0H  Var_70  H37  C28  C27  C25    56.96  30.0  3
 T0H  Var_71  H38  C28  C27  C25   177.34  30.0  3
 T0H  Var_72  H39  C28  C27  C25   -63.14  30.0  3
 T0H  Var_73  H34  C26  C27  C25   -56.28  30.0  3
 T0H  Var_74  H35  C26  C27  C25    64.11  30.0  3
 T0H  Var_75  H36  C26  C27  C25  -176.24  30.0  3
 T0H  Var_76  H27  C23  C24  C25  -174.15  30.0  3
 T0H  Var_77  H28  C23  C24  C25   -57.75  30.0  3
 T0H  Var_78  H29  C24  C25  C27  -143.15  30.0  3
 T0H  Var_79  H30  C24  C25  C27   -27.86  30.0  3
 T0H  Var_80  H37  C28  C27  C26  -178.50  30.0  3
 T0H  Var_81  H38  C28  C27  C26   -58.11  30.0  3
 T0H  Var_82  H39  C28  C27  C26    61.40  30.0  3
 T0H  Var_83  H31  C25  C27  C26    68.22  30.0  3
 T0H  Var_84  H32  C25  C27  C26  -178.53  30.0  3
 T0H  Var_85  H34  C26  C27  C28   179.76  30.0  3
 T0H  Var_86  H35  C26  C27  C28   -59.85  30.0  3
 T0H  Var_87  H36  C26  C27  C28    59.80  30.0  3
 T0H  Var_88  H31  C25  C27  C28  -168.35  30.0  3
 T0H  Var_89  H32  C25  C27  C28   -55.11  30.0  3
 T0H  Var_90  H37  C28  C27  O3    -60.32  30.0  3
 T0H  Var_91  H38  C28  C27  O3     60.06  30.0  3
 T0H  Var_92  H39  C28  C27  O3    179.58  30.0  3
 T0H  Var_93  H34  C26  C27  O3     64.24  30.0  3
 T0H  Var_94  H35  C26  C27  O3   -175.37  30.0  3
 T0H  Var_95  H36  C26  C27  O3    -55.72  30.0  3
 T0H  Var_96  H31  C25  C27  O3    -52.97  30.0  3
 T0H  Var_97  H32  C25  C27  O3     60.27  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
 T0H  chir_01  C1   C10  O1   C2   negativ
 T0H  chir_02  C3   O2   C4   C2   positiv
 T0H  chir_03  C13  C12  C17  C14  positiv
 T0H  chir_04  C14  C13  C8   C15  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
 T0H  plan-1  C13  0.020
 T0H  plan-1  C16  0.020
 T0H  plan-1  C17  0.020
 T0H  plan-1  C20  0.020
 T0H  plan-1  C22  0.020
 T0H  plan-1  C23  0.020
 T0H  plan-1  H26  0.020
 T0H  plan-2  C1   0.020
 T0H  plan-2  C5   0.020
 T0H  plan-2  C10  0.020
 T0H  plan-2  C19  0.020
 T0H  plan-2  H24  0.020
 T0H  plan-2  H25  0.020
 T0H  plan-3  C4   0.020
 T0H  plan-3  C5   0.020
 T0H  plan-3  C6   0.020
 T0H  plan-3  C7   0.020
 T0H  plan-3  C10  0.020
 T0H  plan-3  H8   0.020
 T0H  plan-4  C6   0.020
 T0H  plan-4  C7   0.020
 T0H  plan-4  C8   0.020
 T0H  plan-4  C9   0.020
 T0H  plan-4  C14  0.020
 T0H  plan-4  H9   0.020

