# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 08:39:23 2022
#   Inital geometry file: a 176 line input string
#   Ligand name: (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl dibutanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@@]3(O)[C@H]2C=C(C)C3=O)[C@@H]4C(C)(C)[C@]14OC(=O)CCC
#
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
 WTS  WTS  "Phorbol 12,13-dibutyrate"  ligand  76  36  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_WTS
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
 WTS  C16  C  CH3   0  -0.725  -1.4391  -3.7941   0.4851
 WTS  C15  C  CR15  0  -0.212  -2.2100  -1.3945   0.8630
 WTS  C14  C  CR5   0  -0.015  -2.2048  -2.7030   1.1466
 WTS  C11  C  C     0   0.084  -3.7213   0.1602   4.5471
 WTS  C10  C  CH2   0  -0.513  -3.7575  -1.2914   4.1382
 WTS  C9   C  CR5   0   0.107  -3.7986  -1.6106   2.6405
 WTS  C12  C  C1    0  -0.251  -4.0707   1.2102   3.8008
 WTS  C13  C  CR5   0   0.371  -3.0680  -2.9265   2.3083
 WTS  C8   C  CR15  0  -0.324  -3.0290  -0.5745   1.8120
 WTS  O1   O  OH1   0  -0.707  -2.7494   1.5646   0.9974
 WTS  C2   C  CH1   0  -0.289  -4.7129   0.4541   0.0583
 WTS  C7   C  CT    0   0.283  -3.7907   0.6631   1.2928
 WTS  C6   C  CH1   0  -0.318  -4.7095   1.1669   2.4401
 WTS  C5   C  CH1   0  -0.309  -5.3291   2.5108   2.0921
 WTS  C4   C  CT    0   0.288  -5.6494   2.8059   0.6549
 WTS  C3   C  CH1   0  -0.010  -5.2677   1.8108  -0.4169
 WTS  C1   C  CH3   0  -0.692  -4.0591  -0.2370  -1.1338
 WTS  C17  C  CH2   0  -0.221  -3.1923   0.3859   5.9369
 WTS  C18  C  CT    0  -0.033  -6.7666   2.6151   1.6412
 WTS  C19  C  CH3   0  -0.695  -7.6730   1.4070   1.5929
 WTS  C20  C  CH3   0  -0.653  -7.5287   3.8497   2.0790
 WTS  C21  C  C     0   0.603  -4.3906   4.7615   0.1357
 WTS  C22  C  CH2   0  -0.555  -4.5234   6.1582  -0.3955
 WTS  C23  C  CH2   0  -0.445  -4.7361   6.1765  -1.9150
 WTS  C24  C  CH3   0  -0.667  -3.5676   5.5954  -2.6978
 WTS  C26  C  CH2   0  -0.575  -7.8132   1.7600  -3.1443
 WTS  C27  C  CH2   0  -0.441  -8.9673   1.2522  -2.2849
 WTS  C28  C  CH3   0  -0.664  -8.8878  -0.2244  -1.9206
 WTS  O2   O  OH1   0  -0.653  -5.1056  -1.7688   2.1251
 WTS  O3   O  O     0  -0.398  -3.2279  -3.9675   2.9069
 WTS  O4   O  OH1   0  -0.663  -1.8368  -0.0139   5.9953
 WTS  O5   O  O2    0  -0.464  -5.5626   4.1370   0.1770
 WTS  O6   O  O     0  -0.455  -3.3461   4.2480   0.4663
 WTS  O7   O  O2    0  -0.462  -6.4294   1.5794  -1.2282
 WTS  O8   O  O     0  -0.455  -5.5618   2.5524  -3.0481
 WTS  H1   H  HCH3  0   0.246  -2.1073  -4.5527   0.0739
 WTS  H2   H  HCH3  0   0.248  -0.8270  -3.4080  -0.3281
 WTS  H3   H  HCH3  0   0.245  -0.7806  -4.2998   1.1933
 WTS  H4   H  HCR5  0   0.282  -1.6089  -0.9440   0.0832
 WTS  H7   H  HCH2  0   0.266  -4.5820  -1.8004   4.6524
 WTS  H8   H  HCH2  0   0.258  -2.8535  -1.7473   4.5527
 WTS  H9   H  H     0   0.234  -3.9286   2.1949   4.2377
 WTS  H10  H  HCR5  0   0.298  -2.2964  -0.1234   2.4919
 WTS  H11  H  HOH1  0   0.470  -3.0796   2.4661   0.8508
 WTS  H12  H  HCH1  0   0.266  -5.5468  -0.1698   0.3801
 WTS  H13  H  HCH1  0   0.290  -5.5122   0.4323   2.5071
 WTS  H14  H  HCH1  0   0.281  -4.9727   3.3509   2.6815
 WTS  H15  H  HCH1  0   0.276  -4.4983   2.2724  -1.0419
 WTS  H16  H  HCH3  0   0.250  -3.8283  -1.2771  -0.9139
 WTS  H17  H  HCH3  0   0.246  -4.7304  -0.2509  -1.9932
 WTS  H18  H  HCH3  0   0.229  -3.1408   0.2657  -1.4392
 WTS  H19  H  HCH2  0   0.206  -3.3107   1.4418   6.2091
 WTS  H20  H  HCH2  0   0.208  -3.8006  -0.1949   6.6428
 WTS  H21  H  HCH3  0   0.238  -8.0739   1.2137   2.5896
 WTS  H22  H  HCH3  0   0.249  -8.5167   1.5972   0.9288
 WTS  H23  H  HCH3  0   0.237  -7.1968   0.4923   1.2529
 WTS  H24  H  HCH3  0   0.236  -8.0450   3.6333   3.0156
 WTS  H25  H  HCH3  0   0.236  -6.8934   4.7165   2.2509
 WTS  H26  H  HCH3  0   0.233  -8.2862   4.1248   1.3428
 WTS  H27  H  HCH2  0   0.263  -3.6160   6.7074  -0.1430
 WTS  H28  H  HCH2  0   0.276  -5.3640   6.6517   0.0967
 WTS  H29  H  HCH2  0   0.246  -4.8900   7.2166  -2.2074
 WTS  H30  H  HCH2  0   0.234  -5.6591   5.6498  -2.1663
 WTS  H31  H  HCH3  0   0.235  -3.7313   5.7034  -3.7698
 WTS  H32  H  HCH3  0   0.223  -2.6363   6.1071  -2.4505
 WTS  H33  H  HCH3  0   0.226  -3.4256   4.5327  -2.4982
 WTS  H34  H  HCH2  0   0.279  -8.0892   2.7030  -3.6232
 WTS  H35  H  HCH2  0   0.273  -7.6273   1.0645  -3.9695
 WTS  H36  H  HCH2  0   0.233  -9.0642   1.8631  -1.3849
 WTS  H37  H  HCH2  0   0.235  -9.8846   1.4184  -2.8540
 WTS  H38  H  HCH3  0   0.227  -9.7770  -0.5343  -1.3706
 WTS  H39  H  HCH3  0   0.219  -8.8272  -0.8428  -2.8182
 WTS  H40  H  HCH3  0   0.227  -8.0227  -0.4534  -1.3002
 WTS  H41  H  HOH1  0   0.455  -5.5725  -2.4185   2.6643
 WTS  H42  H  HOH1  0   0.453  -1.6160  -0.2019   6.9118
 WTS  C25  C  C     0   0.594  -6.4810   2.0132  -2.4824

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
 WTS  C26  C25  single  1.509  0.020  1.509
 WTS  C26  C27  single  1.526  0.020  1.526
 WTS  O8   C25  double  1.207  0.020  1.207
 WTS  C25  O7   single  1.328  0.020  1.328
 WTS  C27  C28  single  1.523  0.020  1.523
 WTS  C23  C24  single  1.522  0.020  1.522
 WTS  C23  C22  single  1.534  0.020  1.534
 WTS  C1   C2   single  1.525  0.020  1.525
 WTS  O7   C3   single  1.436  0.020  1.436
 WTS  C22  C21  single  1.500  0.020  1.500
 WTS  C3   C2   single  1.541  0.020  1.541
 WTS  C3   C4   single  1.512  0.020  1.512
 WTS  C21  O6   double  1.210  0.020  1.210
 WTS  C21  O5   single  1.329  0.020  1.329
 WTS  O5   C4   single  1.417  0.020  1.417
 WTS  C2   C7   single  1.555  0.020  1.555
 WTS  C16  C14  single  1.488  0.020  1.488
 WTS  C4   C18  single  1.502  0.020  1.502
 WTS  C4   C5   single  1.502  0.020  1.502
 WTS  O1   C7   single  1.409  0.020  1.409
 WTS  C15  C14  double  1.339  0.020  1.339
 WTS  C15  C8   single  1.498  0.020  1.498
 WTS  C14  C13  single  1.464  0.020  1.464
 WTS  C7   C8   single  1.543  0.020  1.543
 WTS  C7   C6   single  1.554  0.020  1.554
 WTS  C18  C19  single  1.511  0.020  1.511
 WTS  C18  C5   single  1.510  0.020  1.510
 WTS  C18  C20  single  1.516  0.020  1.516
 WTS  C8   C9   single  1.534  0.020  1.534
 WTS  C5   C6   single  1.520  0.020  1.520
 WTS  C13  C9   single  1.541  0.020  1.541
 WTS  C13  O3   double  1.211  0.020  1.211
 WTS  C6   C12  single  1.504  0.020  1.504
 WTS  O2   C9   single  1.414  0.020  1.414
 WTS  C9   C10  single  1.532  0.020  1.532
 WTS  C12  C11  double  1.335  0.020  1.335
 WTS  C10  C11  single  1.509  0.020  1.509
 WTS  C11  C17  single  1.504  0.020  1.504
 WTS  C17  O4   single  1.414  0.020  1.414
 WTS  C16  H1   single  0.970  0.020  1.090
 WTS  C16  H2   single  0.970  0.020  1.090
 WTS  C16  H3   single  0.970  0.020  1.090
 WTS  C15  H4   single  0.930  0.020  1.080
 WTS  C10  H7   single  0.970  0.020  1.090
 WTS  C10  H8   single  0.970  0.020  1.090
 WTS  C12  H9   single  0.930  0.020  1.080
 WTS  C8   H10  single  0.970  0.020  1.090
 WTS  O1   H11  single  0.850  0.020  0.980
 WTS  C2   H12  single  0.970  0.020  1.090
 WTS  C6   H13  single  0.970  0.020  1.090
 WTS  C5   H14  single  0.970  0.020  1.090
 WTS  C3   H15  single  0.970  0.020  1.090
 WTS  C1   H16  single  0.970  0.020  1.090
 WTS  C1   H17  single  0.970  0.020  1.090
 WTS  C1   H18  single  0.970  0.020  1.090
 WTS  C17  H19  single  0.970  0.020  1.090
 WTS  C17  H20  single  0.970  0.020  1.090
 WTS  C19  H21  single  0.970  0.020  1.090
 WTS  C19  H22  single  0.970  0.020  1.090
 WTS  C19  H23  single  0.970  0.020  1.090
 WTS  C20  H24  single  0.970  0.020  1.090
 WTS  C20  H25  single  0.970  0.020  1.090
 WTS  C20  H26  single  0.970  0.020  1.090
 WTS  C22  H27  single  0.970  0.020  1.090
 WTS  C22  H28  single  0.970  0.020  1.090
 WTS  C23  H29  single  0.970  0.020  1.090
 WTS  C23  H30  single  0.970  0.020  1.090
 WTS  C24  H31  single  0.970  0.020  1.090
 WTS  C24  H32  single  0.970  0.020  1.090
 WTS  C24  H33  single  0.970  0.020  1.090
 WTS  C26  H34  single  0.970  0.020  1.090
 WTS  C26  H35  single  0.970  0.020  1.090
 WTS  C27  H36  single  0.970  0.020  1.090
 WTS  C27  H37  single  0.970  0.020  1.090
 WTS  C28  H38  single  0.970  0.020  1.090
 WTS  C28  H39  single  0.970  0.020  1.090
 WTS  C28  H40  single  0.970  0.020  1.090
 WTS  O2   H41  single  0.850  0.020  0.980
 WTS  O4   H42  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
 WTS  H3   C16  H2   108.05  3.000
 WTS  H3   C16  H1   106.97  3.000
 WTS  H2   C16  H1   108.02  3.000
 WTS  H3   C16  C14  111.21  3.000
 WTS  H2   C16  C14  111.18  3.000
 WTS  H1   C16  C14  111.23  3.000
 WTS  H4   C15  C8   122.14  3.000
 WTS  H4   C15  C14  123.85  3.000
 WTS  C8   C15  C14  113.76  3.000
 WTS  C13  C14  C15  108.36  3.000
 WTS  C13  C14  C16  122.96  3.000
 WTS  C15  C14  C16  128.64  3.000
 WTS  C17  C11  C12  119.39  3.000
 WTS  C17  C11  C10  113.78  3.000
 WTS  C12  C11  C10  126.81  3.000
 WTS  H8   C10  H7   104.48  3.000
 WTS  H8   C10  C9   107.80  3.000
 WTS  H7   C10  C9   109.96  3.000
 WTS  H8   C10  C11  106.17  3.000
 WTS  H7   C10  C11  109.73  3.000
 WTS  C9   C10  C11  117.78  3.000
 WTS  O2   C9   C8   110.03  3.000
 WTS  O2   C9   C13  105.31  3.000
 WTS  C8   C9   C13  102.86  3.000
 WTS  O2   C9   C10  113.86  3.000
 WTS  C13  C9   C10  112.08  3.000
 WTS  C8   C9   C10  111.96  3.000
 WTS  H9   C12  C6   116.45  3.000
 WTS  H9   C12  C11  116.99  3.000
 WTS  C6   C12  C11  126.48  3.000
 WTS  O3   C13  C9   124.38  3.000
 WTS  O3   C13  C14  126.93  3.000
 WTS  C9   C13  C14  108.66  3.000
 WTS  H10  C8   C7   102.03  3.000
 WTS  H10  C8   C9   106.15  3.000
 WTS  C7   C8   C9   118.42  3.000
 WTS  H10  C8   C15  104.64  3.000
 WTS  C9   C8   C15  104.29  3.000
 WTS  C7   C8   C15  119.72  3.000
 WTS  H11  O1   C7   111.98  3.000
 WTS  H12  C2   C1   107.42  3.000
 WTS  H12  C2   C3   108.64  3.000
 WTS  C1   C2   C3   108.20  3.000
 WTS  H12  C2   C7   107.24  3.000
 WTS  C3   C2   C7   109.88  3.000
 WTS  C1   C2   C7   115.29  3.000
 WTS  C6   C7   C2   106.20  3.000
 WTS  C6   C7   O1   112.61  3.000
 WTS  C2   C7   O1   110.98  3.000
 WTS  C6   C7   C8   107.66  3.000
 WTS  O1   C7   C8   102.65  3.000
 WTS  C2   C7   C8   116.87  3.000
 WTS  H13  C6   C5   108.04  3.000
 WTS  H13  C6   C7   105.21  3.000
 WTS  C5   C6   C7   111.01  3.000
 WTS  H13  C6   C12  106.06  3.000
 WTS  C5   C6   C12  110.78  3.000
 WTS  C7   C6   C12  115.23  3.000
 WTS  H14  C5   C18  114.89  3.000
 WTS  H14  C5   C4   115.93  3.000
 WTS  C18  C5   C4    59.85  3.000
 WTS  H14  C5   C6   115.19  3.000
 WTS  C18  C5   C6   121.15  3.000
 WTS  C4   C5   C6   118.66  3.000
 WTS  O5   C4   C18  112.72  3.000
 WTS  C18  C4   C3   124.73  3.000
 WTS  O5   C4   C3   111.33  3.000
 WTS  C18  C4   C5    60.36  3.000
 WTS  O5   C4   C5   119.62  3.000
 WTS  C3   C4   C5   119.70  3.000
 WTS  H15  C3   O7   108.33  3.000
 WTS  H15  C3   C4   107.77  3.000
 WTS  O7   C3   C4   107.61  3.000
 WTS  H15  C3   C2   107.13  3.000
 WTS  C4   C3   C2   116.86  3.000
 WTS  O7   C3   C2   108.88  3.000
 WTS  H18  C1   H17  107.67  3.000
 WTS  H18  C1   H16  108.58  3.000
 WTS  H17  C1   H16  106.12  3.000
 WTS  H18  C1   C2   111.78  3.000
 WTS  H17  C1   C2   110.97  3.000
 WTS  H16  C1   C2   111.48  3.000
 WTS  H20  C17  H19  106.85  3.000
 WTS  H20  C17  O4   110.78  3.000
 WTS  H19  C17  O4   111.43  3.000
 WTS  H20  C17  C11  108.65  3.000
 WTS  H19  C17  C11  109.62  3.000
 WTS  O4   C17  C11  109.44  3.000
 WTS  C20  C18  C19  111.03  3.000
 WTS  C20  C18  C4   117.39  3.000
 WTS  C19  C18  C4   121.77  3.000
 WTS  C20  C18  C5   116.66  3.000
 WTS  C19  C18  C5   121.69  3.000
 WTS  C4   C18  C5    59.80  3.000
 WTS  H23  C19  H22  107.19  3.000
 WTS  H23  C19  H21  107.33  3.000
 WTS  H22  C19  H21  107.62  3.000
 WTS  H23  C19  C18  114.86  3.000
 WTS  H22  C19  C18  110.13  3.000
 WTS  H21  C19  C18  109.43  3.000
 WTS  H26  C20  H25  108.12  3.000
 WTS  H26  C20  H24  107.49  3.000
 WTS  H25  C20  H24  107.37  3.000
 WTS  H26  C20  C18  111.07  3.000
 WTS  H25  C20  C18  113.63  3.000
 WTS  H24  C20  C18  108.92  3.000
 WTS  O6   C21  O5   123.61  3.000
 WTS  O5   C21  C22  111.75  3.000
 WTS  O6   C21  C22  124.63  3.000
 WTS  H28  C22  H27  107.98  3.000
 WTS  H28  C22  C23  109.52  3.000
 WTS  H27  C22  C23  109.80  3.000
 WTS  H28  C22  C21  109.23  3.000
 WTS  H27  C22  C21  108.26  3.000
 WTS  C23  C22  C21  111.96  3.000
 WTS  H30  C23  H29  106.19  3.000
 WTS  H30  C23  C24  110.27  3.000
 WTS  H29  C23  C24  109.53  3.000
 WTS  H30  C23  C22  109.84  3.000
 WTS  H29  C23  C22  107.23  3.000
 WTS  C24  C23  C22  113.47  3.000
 WTS  H33  C24  H32  107.73  3.000
 WTS  H33  C24  H31  107.23  3.000
 WTS  H32  C24  H31  107.74  3.000
 WTS  H33  C24  C23  112.20  3.000
 WTS  H32  C24  C23  111.08  3.000
 WTS  H31  C24  C23  110.66  3.000
 WTS  H35  C26  H34  105.11  3.000
 WTS  H35  C26  C27  109.96  3.000
 WTS  H34  C26  C27  110.06  3.000
 WTS  H35  C26  C25  106.69  3.000
 WTS  H34  C26  C25  105.69  3.000
 WTS  C27  C26  C25  118.45  3.000
 WTS  H37  C27  H36  105.65  3.000
 WTS  H37  C27  C28  108.42  3.000
 WTS  H36  C27  C28  110.48  3.000
 WTS  H37  C27  C26  106.92  3.000
 WTS  H36  C27  C26  110.18  3.000
 WTS  C28  C27  C26  114.71  3.000
 WTS  H40  C28  H39  107.77  3.000
 WTS  H40  C28  H38  107.50  3.000
 WTS  H39  C28  H38  107.40  3.000
 WTS  H40  C28  C27  112.44  3.000
 WTS  H39  C28  C27  110.82  3.000
 WTS  H38  C28  C27  110.71  3.000
 WTS  H41  O2   C9   108.60  3.000
 WTS  H42  O4   C17  108.35  3.000
 WTS  C21  O5   C4   120.40  3.000
 WTS  C25  O7   C3   120.83  3.000
 WTS  O8   C25  O7   124.00  3.000
 WTS  O7   C25  C26  113.19  3.000
 WTS  O8   C25  C26  122.81  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
 WTS  Var_01  C9   C13  C14  C15     7.58  30.0  1
 WTS  Var_02  C8   C15  C14  C13     1.93  30.0  1
 WTS  Var_03  C3   C4   C5   C6     -4.11  30.0  1
 WTS  Var_04  C18  C4   C5   C6    111.36  30.0  1
 WTS  Var_05  C3   C4   C18  C5    107.41  30.0  1
 WTS  Var_06  C8   C15  C14  C16  -175.59  30.0  1
 WTS  Var_07  C9   C13  C14  C16  -174.73  30.0  1
 WTS  Var_08  O3   C13  C14  C15  -174.18  30.0  1
 WTS  Var_09  O5   C4   C5   C6   -147.82  30.0  1
 WTS  Var_10  C19  C18  C5   C6      3.62  30.0  1
 WTS  Var_11  C20  C18  C5   C6    145.05  30.0  1
 WTS  Var_12  C19  C18  C4   C5   -110.76  30.0  1
 WTS  Var_13  C20  C18  C4   C5    106.45  30.0  1
 WTS  Var_14  O5   C4   C18  C5   -112.23  30.0  1
 WTS  Var_15  C19  C18  C4   C3     -3.36  30.0  1
 WTS  Var_16  C20  C18  C4   C3   -146.15  30.0  1
 WTS  Var_17  H4   C15  C14  C13   176.34  30.0  1
 WTS  Var_18  H14  C5   C18  C4    106.74  30.0  1
 WTS  Var_19  H14  C5   C4   C3    139.53  30.0  1
 WTS  Var_20  O3   C13  C14  C16     3.51  30.0  1
 WTS  Var_21  C21  O5   C4   C5     65.06  30.0  2
 WTS  Var_22  C21  O5   C4   C3    -81.44  30.0  2
 WTS  Var_23  C21  O5   C4   C18   132.81  30.0  2
 WTS  Var_24  O5   C4   C18  C19   137.01  30.0  1
 WTS  Var_25  O5   C4   C18  C20    -5.78  30.0  1
 WTS  Var_26  H4   C15  C14  C16    -1.18  30.0  1
 WTS  Var_27  H1   C16  C14  C15  -120.64  30.0  3
 WTS  Var_28  H2   C16  C14  C15    -0.20  30.0  3
 WTS  Var_29  H3   C16  C14  C15   120.24  30.0  3
 WTS  Var_30  H1   C16  C14  C13    62.17  30.0  3
 WTS  Var_31  H2   C16  C14  C13  -177.40  30.0  3
 WTS  Var_32  H3   C16  C14  C13   -56.95  30.0  3
 WTS  Var_33  H21  C19  C18  C5     82.12  30.0  3
 WTS  Var_34  H22  C19  C18  C5   -159.76  30.0  3
 WTS  Var_35  H23  C19  C18  C5    -38.65  30.0  3
 WTS  Var_36  H24  C20  C18  C5    -92.37  30.0  3
 WTS  Var_37  H25  C20  C18  C5     27.27  30.0  3
 WTS  Var_38  H26  C20  C18  C5    149.43  30.0  3
 WTS  Var_39  H21  C19  C18  C4    153.88  30.0  3
 WTS  Var_40  H22  C19  C18  C4    -88.00  30.0  3
 WTS  Var_41  H23  C19  C18  C4     33.11  30.0  3
 WTS  Var_42  H24  C20  C18  C4   -160.41  30.0  3
 WTS  Var_43  H25  C20  C18  C4    -40.78  30.0  3
 WTS  Var_44  H26  C20  C18  C4     81.39  30.0  3
 WTS  Var_45  H14  C5   C18  C19  -142.37  30.0  1
 WTS  Var_46  H14  C5   C18  C20    -0.93  30.0  1
 WTS  Var_47  H14  C5   C4   O5     -4.18  30.0  1
 WTS  Var_48  C22  C21  O5   C4   -179.75  30.0  1
 WTS  Var_49  O6   C21  O5   C4      1.47  30.0  1
 WTS  Var_50  C26  C25  O7   C3   -176.07  30.0  1
 WTS  Var_51  O8   C25  O7   C3      4.17  30.0  1
 WTS  Var_52  H24  C20  C18  C19    53.01  30.0  3
 WTS  Var_53  H25  C20  C18  C19   172.64  30.0  3
 WTS  Var_54  H26  C20  C18  C19   -65.19  30.0  3
 WTS  Var_55  H21  C19  C18  C20   -61.24  30.0  3
 WTS  Var_56  H22  C19  C18  C20    56.88  30.0  3
 WTS  Var_57  H23  C19  C18  C20   178.00  30.0  3
 WTS  Var_58  C24  C23  C22  C21   -62.69  30.0  1
 WTS  Var_59  O6   C21  C22  C23   103.86  30.0  3
 WTS  Var_60  O5   C21  C22  C23   -74.90  30.0  3
 WTS  Var_61  C28  C27  C26  C25   -76.42  30.0  3
 WTS  Var_62  O8   C25  C26  C27  -171.52  30.0  3
 WTS  Var_63  O7   C25  C26  C27     8.71  30.0  3
 WTS  Var_64  H29  C23  C22  C21   176.22  30.0  1
 WTS  Var_65  H30  C23  C22  C21    61.24  30.0  1
 WTS  Var_66  H31  C24  C23  C22  -175.47  30.0  3
 WTS  Var_67  H32  C24  C23  C22   -55.84  30.0  3
 WTS  Var_68  H33  C24  C23  C22    64.81  30.0  3
 WTS  Var_69  H27  C22  C23  C24    57.59  30.0  3
 WTS  Var_70  H28  C22  C23  C24   176.00  30.0  3
 WTS  Var_71  H36  C27  C26  C25    48.99  30.0  3
 WTS  Var_72  H37  C27  C26  C25   163.34  30.0  3
 WTS  Var_73  H38  C28  C27  C26  -175.85  30.0  3
 WTS  Var_74  H39  C28  C27  C26   -56.79  30.0  3
 WTS  Var_75  H40  C28  C27  C26    63.89  30.0  3
 WTS  Var_76  H34  C26  C27  C28   161.90  30.0  1
 WTS  Var_77  H35  C26  C27  C28    46.56  30.0  1
 WTS  Var_78  H27  C22  C21  O5    163.93  30.0  2
 WTS  Var_79  H28  C22  C21  O5     46.59  30.0  2
 WTS  Var_80  H27  C22  C21  O6    -17.31  30.0  2
 WTS  Var_81  H28  C22  C21  O6   -134.66  30.0  2
 WTS  Var_82  H34  C26  C25  O7    132.59  30.0  1
 WTS  Var_83  H35  C26  C25  O7   -115.89  30.0  1
 WTS  Var_84  H34  C26  C25  O8    -47.64  30.0  1
 WTS  Var_85  H35  C26  C25  O8     63.88  30.0  1

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
 WTS  chir_01  C9  C13  C8   C10  positiv
 WTS  chir_02  C8  C9   C7   C15  positiv
 WTS  chir_03  C2  C7   C3   C1   negativ
 WTS  chir_04  C7  C6   C8   C2   negativ
 WTS  chir_05  C6  C7   C5   C12  positiv
 WTS  chir_08  C3  O7   C2   C4   positiv
 WTS  chir_09  C5  C4   C18  C6   both
 WTS  chir_10  C4  C5   C18  C3   both

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
 WTS  plan-1  C14  0.020
 WTS  plan-1  C9   0.020
 WTS  plan-1  C13  0.020
 WTS  plan-1  O3   0.020
 WTS  plan-2  C26  0.020
 WTS  plan-2  O7   0.020
 WTS  plan-2  O8   0.020
 WTS  plan-2  C25  0.020
 WTS  plan-3  C21  0.020
 WTS  plan-3  C22  0.020
 WTS  plan-3  O5   0.020
 WTS  plan-3  O6   0.020

