# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 11:02:48 2022
#   Inital geometry file: a 181 line input string
#   Ligand name: (3~{S},6~{R})-6-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]heptane-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CC[C@H](O)CCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)CC(C)(C)O
#
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
 2WV  2WV  "(3S,6R)-6-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-1,3-diol"  ligand  87  33  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2WV
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
 2WV  C7   C  CH1   0  -0.163  -32.7199  18.8791   -5.5141
 2WV  C8   C  CH2   0  -0.447  -32.1848  19.6777   -4.2938
 2WV  C9   C  CH2   0  -0.444  -30.7086  19.2812   -4.0999
 2WV  C1   C  CH1   0  -0.231  -34.2034  18.5138   -5.3597
 2WV  C5   C  CH2   0  -0.478  -37.7226  21.4080   -5.7369
 2WV  C6   C  CH2   0  -0.156  -38.5449  22.6760   -5.6048
 2WV  C4   C  CH1   0   0.080  -37.2792  20.7829   -4.4212
 2WV  C2   C  CH2   0  -0.430  -35.0551  19.7808   -5.1915
 2WV  C    C  CH3   0  -0.669  -34.7352  17.6773   -6.5213
 2WV  O    O  OH1   0  -0.679  -38.4506  20.5022   -3.6749
 2WV  C10  C  CH1   0  -0.172  -30.3818  18.4896   -5.3590
 2WV  C11  C  CH1   0  -0.221  -29.1364  17.6162   -5.3653
 2WV  C12  C  CH2   0  -0.422  -27.8855  18.4123   -5.0048
 2WV  C13  C  CH2   0  -0.429  -26.6314  17.5526   -5.0841
 2WV  C14  C  CH1   0  -0.201  -26.4698  16.8837   -6.4491
 2WV  C15  C  CH2   0  -0.420  -26.0557  17.9088   -7.5092
 2WV  C16  C  CH1   0  -0.207  -25.8442  17.2990   -8.8923
 2WV  C17  C  CH2   0  -0.433  -27.1208  16.5683   -9.3013
 2WV  C18  C  CH2   0  -0.414  -27.5009  15.5185   -8.2674
 2WV  C19  C  CT    0  -0.057  -27.7235  16.0642   -6.8451
 2WV  C20  C  CH3   0  -0.668  -27.8475  14.8432   -5.9239
 2WV  C21  C  CH1   0  -0.185  -28.9850  16.9647   -6.7547
 2WV  C22  C  CH2   0  -0.440  -30.2792  16.2649   -7.1883
 2WV  C23  C  CH2   0  -0.407  -31.5221  17.1528   -7.0802
 2WV  C24  C  CT    0  -0.051  -31.6856  17.7340   -5.6752
 2WV  C25  C  CH3   0  -0.691  -31.9778  16.6209   -4.6619
 2WV  C26  C  CH2   0  -0.435  -25.4064  18.3635   -9.9078
 2WV  C27  C  CT    0   0.197  -24.2808  17.9645  -10.8739
 2WV  C28  C  CH3   0  -0.660  -24.6375  16.7394  -11.7042
 2WV  C29  C  CH3   0  -0.663  -23.9810  19.1440  -11.7994
 2WV  O2   O  OH1   0  -0.672  -23.1079  17.6151  -10.1463
 2WV  H1   H  HCH1  0   0.202  -32.6308  19.5114   -6.4089
 2WV  H2   H  HCH2  0   0.227  -32.2886  20.7516   -4.4534
 2WV  H3   H  HCH2  0   0.217  -32.7705  19.4454   -3.4004
 2WV  H4   H  HCH2  0   0.212  -30.5827  18.6582   -3.2098
 2WV  H5   H  HCH2  0   0.225  -30.0589  20.1478   -3.9715
 2WV  H6   H  HOH1  0   0.449  -38.3352  24.4359   -4.8151
 2WV  H7   H  HCH1  0   0.205  -34.3056  17.9255   -4.4384
 2WV  H9   H  HCH2  0   0.233  -36.8417  21.6184   -6.3488
 2WV  H10  H  HCH2  0   0.196  -38.8439  23.0007   -6.6104
 2WV  H11  H  HCH2  0   0.194  -39.4699  22.4638   -5.0568
 2WV  H12  H  HCH1  0   0.188  -36.6519  21.5069   -3.8803
 2WV  H15  H  HCH2  0   0.234  -34.5572  20.4756   -4.5100
 2WV  H16  H  HCH2  0   0.213  -35.1096  20.2935   -6.1583
 2WV  H17  H  HCH3  0   0.230  -34.2778  16.6905   -6.5601
 2WV  H18  H  HCH3  0   0.230  -35.8120  17.5221   -6.4443
 2WV  H19  H  HCH3  0   0.210  -34.5415  18.1708   -7.4766
 2WV  H20  H  HOH1  0   0.443  -38.1820  20.1624   -2.8159
 2WV  H21  H  HCH1  0   0.199  -30.2521  19.2227   -6.1711
 2WV  H22  H  HCH1  0   0.203  -29.2620  16.8338   -4.6065
 2WV  H23  H  HCH2  0   0.203  -27.8051  19.2726   -5.6790
 2WV  H24  H  HCH2  0   0.226  -27.9809  18.8259   -3.9970
 2WV  H25  H  HCH2  0   0.218  -26.6723  16.7922   -4.2985
 2WV  H26  H  HCH2  0   0.217  -25.7450  18.1578   -4.8698
 2WV  H27  H  HCH1  0   0.204  -25.6397  16.1669   -6.3737
 2WV  H28  H  HCH2  0   0.218  -25.1269  18.3872   -7.1796
 2WV  H29  H  HCH2  0   0.212  -26.7925  18.7156   -7.5901
 2WV  H30  H  HCH1  0   0.207  -25.0473  16.5507   -8.7943
 2WV  H31  H  HCH2  0   0.208  -27.9268  17.3017   -9.4241
 2WV  H32  H  HCH2  0   0.229  -26.9977  16.0911  -10.2768
 2WV  H33  H  HCH2  0   0.223  -28.3787  14.9590   -8.6002
 2WV  H34  H  HCH2  0   0.210  -26.6883  14.7833   -8.2153
 2WV  H35  H  HCH3  0   0.227  -28.0829  15.0985   -4.8910
 2WV  H36  H  HCH3  0   0.224  -28.6231  14.1594   -6.2733
 2WV  H37  H  HCH3  0   0.221  -26.9089  14.2842   -5.9147
 2WV  H38  H  HCH1  0   0.205  -28.8421  17.7972   -7.4585
 2WV  H39  H  HCH2  0   0.215  -30.4357  15.3550   -6.6019
 2WV  H40  H  HCH2  0   0.226  -30.1898  15.9327   -8.2255
 2WV  H41  H  HCH2  0   0.204  -31.4371  17.9819   -7.7929
 2WV  H42  H  HCH2  0   0.222  -32.3942  16.5727   -7.3877
 2WV  H43  H  HCH3  0   0.229  -32.1576  17.0077   -3.6572
 2WV  H44  H  HCH3  0   0.229  -32.8705  16.0641   -4.9525
 2WV  H45  H  HCH3  0   0.234  -31.1689  15.8948   -4.5813
 2WV  H46  H  HCH2  0   0.221  -25.0632  19.2572   -9.3710
 2WV  H47  H  HCH2  0   0.219  -26.2708  18.6952  -10.4924
 2WV  H48  H  HCH3  0   0.232  -24.8148  15.8620  -11.0810
 2WV  H49  H  HCH3  0   0.220  -25.5385  16.9237  -12.2898
 2WV  H50  H  HCH3  0   0.229  -23.8315  16.4985  -12.3999
 2WV  H51  H  HCH3  0   0.223  -23.6847  20.0267  -11.2268
 2WV  H52  H  HCH3  0   0.227  -23.1713  18.9043  -12.4914
 2WV  H53  H  HCH3  0   0.220  -24.8568  19.4154  -12.3906
 2WV  H54  H  HOH1  0   0.437  -22.8655  18.3670   -9.5951
 2WV  C3   C  CH2   0  -0.466  -36.4528  19.5156   -4.6416
 2WV  H8   H  HCH2  0   0.223  -38.3162  20.6778   -6.2972
 2WV  H13  H  HCH2  0   0.216  -37.0132  18.8371   -5.2919
 2WV  O1   O  OH1   0  -0.672  -37.7754  23.6678   -4.9569
 2WV  H14  H  HCH2  0   0.219  -36.3458  19.0032   -3.6779

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
 2WV  C28  C27  single  1.522  0.020  1.522
 2WV  C29  C27  single  1.529  0.020  1.529
 2WV  C27  C26  single  1.536  0.020  1.536
 2WV  C27  O2   single  1.424  0.020  1.424
 2WV  C26  C16  single  1.535  0.020  1.535
 2WV  C17  C16  single  1.527  0.020  1.527
 2WV  C17  C18  single  1.522  0.020  1.522
 2WV  C16  C15  single  1.526  0.020  1.526
 2WV  C18  C19  single  1.540  0.020  1.540
 2WV  C15  C14  single  1.532  0.020  1.532
 2WV  C22  C23  single  1.531  0.020  1.531
 2WV  C22  C21  single  1.534  0.020  1.534
 2WV  C19  C21  single  1.553  0.020  1.553
 2WV  C19  C14  single  1.549  0.020  1.549
 2WV  C19  C20  single  1.534  0.020  1.534
 2WV  C23  C24  single  1.529  0.020  1.529
 2WV  C21  C11  single  1.542  0.020  1.542
 2WV  C14  C13  single  1.529  0.020  1.529
 2WV  C6   C5   single  1.517  0.020  1.517
 2WV  C6   O1   single  1.413  0.020  1.413
 2WV  C5   C4   single  1.523  0.020  1.523
 2WV  C    C1   single  1.527  0.020  1.527
 2WV  C24  C7   single  1.551  0.020  1.551
 2WV  C24  C10  single  1.540  0.020  1.540
 2WV  C24  C25  single  1.533  0.020  1.533
 2WV  C2   C1   single  1.536  0.020  1.536
 2WV  C2   C3   single  1.525  0.020  1.525
 2WV  C7   C1   single  1.536  0.020  1.536
 2WV  C7   C8   single  1.553  0.020  1.553
 2WV  C11  C10  single  1.521  0.020  1.521
 2WV  C11  C12  single  1.526  0.020  1.526
 2WV  C10  C9   single  1.523  0.020  1.523
 2WV  C13  C12  single  1.523  0.020  1.523
 2WV  C3   C4   single  1.529  0.020  1.529
 2WV  C4   O    single  1.417  0.020  1.417
 2WV  C8   C9   single  1.541  0.020  1.541
 2WV  C7   H1   single  0.970  0.020  1.090
 2WV  C8   H2   single  0.970  0.020  1.090
 2WV  C8   H3   single  0.970  0.020  1.090
 2WV  C9   H4   single  0.970  0.020  1.090
 2WV  C9   H5   single  0.970  0.020  1.090
 2WV  O1   H6   single  0.850  0.020  0.980
 2WV  C1   H7   single  0.970  0.020  1.090
 2WV  C5   H8   single  0.970  0.020  1.090
 2WV  C5   H9   single  0.970  0.020  1.090
 2WV  C6   H10  single  0.970  0.020  1.090
 2WV  C6   H11  single  0.970  0.020  1.090
 2WV  C4   H12  single  0.970  0.020  1.090
 2WV  C3   H13  single  0.970  0.020  1.090
 2WV  C3   H14  single  0.970  0.020  1.090
 2WV  C2   H15  single  0.970  0.020  1.090
 2WV  C2   H16  single  0.970  0.020  1.090
 2WV  C    H17  single  0.970  0.020  1.090
 2WV  C    H18  single  0.970  0.020  1.090
 2WV  C    H19  single  0.970  0.020  1.090
 2WV  O    H20  single  0.850  0.020  0.980
 2WV  C10  H21  single  0.970  0.020  1.090
 2WV  C11  H22  single  0.970  0.020  1.090
 2WV  C12  H23  single  0.970  0.020  1.090
 2WV  C12  H24  single  0.970  0.020  1.090
 2WV  C13  H25  single  0.970  0.020  1.090
 2WV  C13  H26  single  0.970  0.020  1.090
 2WV  C14  H27  single  0.970  0.020  1.090
 2WV  C15  H28  single  0.970  0.020  1.090
 2WV  C15  H29  single  0.970  0.020  1.090
 2WV  C16  H30  single  0.970  0.020  1.090
 2WV  C17  H31  single  0.970  0.020  1.090
 2WV  C17  H32  single  0.970  0.020  1.090
 2WV  C18  H33  single  0.970  0.020  1.090
 2WV  C18  H34  single  0.970  0.020  1.090
 2WV  C20  H35  single  0.970  0.020  1.090
 2WV  C20  H36  single  0.970  0.020  1.090
 2WV  C20  H37  single  0.970  0.020  1.090
 2WV  C21  H38  single  0.970  0.020  1.090
 2WV  C22  H39  single  0.970  0.020  1.090
 2WV  C22  H40  single  0.970  0.020  1.090
 2WV  C23  H41  single  0.970  0.020  1.090
 2WV  C23  H42  single  0.970  0.020  1.090
 2WV  C25  H43  single  0.970  0.020  1.090
 2WV  C25  H44  single  0.970  0.020  1.090
 2WV  C25  H45  single  0.970  0.020  1.090
 2WV  C26  H46  single  0.970  0.020  1.090
 2WV  C26  H47  single  0.970  0.020  1.090
 2WV  C28  H48  single  0.970  0.020  1.090
 2WV  C28  H49  single  0.970  0.020  1.090
 2WV  C28  H50  single  0.970  0.020  1.090
 2WV  C29  H51  single  0.970  0.020  1.090
 2WV  C29  H52  single  0.970  0.020  1.090
 2WV  C29  H53  single  0.970  0.020  1.090
 2WV  O2   H54  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
 2WV  H1   C7   C24  106.61  3.000
 2WV  H1   C7   C1   107.28  3.000
 2WV  C24  C7   C1   118.61  3.000
 2WV  H1   C7   C8   108.41  3.000
 2WV  C1   C7   C8   112.09  3.000
 2WV  C24  C7   C8   103.38  3.000
 2WV  H3   C8   H2   106.13  3.000
 2WV  H3   C8   C9   110.84  3.000
 2WV  H2   C8   C9   111.28  3.000
 2WV  H3   C8   C7   110.38  3.000
 2WV  H2   C8   C7   111.00  3.000
 2WV  C9   C8   C7   107.25  3.000
 2WV  H5   C9   H4   106.75  3.000
 2WV  H5   C9   C10  112.49  3.000
 2WV  H4   C9   C10  110.62  3.000
 2WV  H5   C9   C8   112.40  3.000
 2WV  H4   C9   C8   111.06  3.000
 2WV  C10  C9   C8   103.61  3.000
 2WV  H7   C1   C    108.20  3.000
 2WV  H7   C1   C2   107.37  3.000
 2WV  C    C1   C2   110.00  3.000
 2WV  H7   C1   C7   107.56  3.000
 2WV  C2   C1   C7   110.52  3.000
 2WV  C    C1   C7   112.97  3.000
 2WV  H9   C5   H8   106.19  3.000
 2WV  H9   C5   C4   109.15  3.000
 2WV  H8   C5   C4   109.03  3.000
 2WV  H9   C5   C6   108.95  3.000
 2WV  H8   C5   C6   107.94  3.000
 2WV  C4   C5   C6   115.20  3.000
 2WV  H11  C6   H10  106.58  3.000
 2WV  H11  C6   C5   109.83  3.000
 2WV  H10  C6   C5   108.36  3.000
 2WV  H11  C6   O1   111.49  3.000
 2WV  H10  C6   O1   111.15  3.000
 2WV  C5   C6   O1   109.36  3.000
 2WV  H12  C4   O    110.04  3.000
 2WV  H12  C4   C3   107.95  3.000
 2WV  O    C4   C3   111.01  3.000
 2WV  H12  C4   C5   108.71  3.000
 2WV  O    C4   C5   107.20  3.000
 2WV  C3   C4   C5   111.91  3.000
 2WV  H16  C2   H15  105.98  3.000
 2WV  H16  C2   C3   110.73  3.000
 2WV  H15  C2   C3   107.65  3.000
 2WV  H16  C2   C1   108.48  3.000
 2WV  H15  C2   C1   109.88  3.000
 2WV  C3   C2   C1   113.85  3.000
 2WV  H19  C    H18  107.52  3.000
 2WV  H19  C    H17  107.69  3.000
 2WV  H18  C    H17  106.76  3.000
 2WV  H19  C    C1   110.85  3.000
 2WV  H18  C    C1   111.60  3.000
 2WV  H17  C    C1   112.18  3.000
 2WV  H20  O    C4   108.03  3.000
 2WV  H21  C10  C24  105.95  3.000
 2WV  H21  C10  C11  106.42  3.000
 2WV  C24  C10  C11  114.24  3.000
 2WV  H21  C10  C9   106.79  3.000
 2WV  C11  C10  C9   118.53  3.000
 2WV  C24  C10  C9   104.08  3.000
 2WV  H22  C11  C21  109.46  3.000
 2WV  H22  C11  C12  107.60  3.000
 2WV  C21  C11  C12  110.66  3.000
 2WV  H22  C11  C10  108.23  3.000
 2WV  C12  C11  C10  111.75  3.000
 2WV  C21  C11  C10  109.07  3.000
 2WV  H24  C12  H23  106.05  3.000
 2WV  H24  C12  C13  109.48  3.000
 2WV  H23  C12  C13  110.53  3.000
 2WV  H24  C12  C11  110.10  3.000
 2WV  H23  C12  C11  108.92  3.000
 2WV  C13  C12  C11  111.61  3.000
 2WV  H26  C13  H25  105.90  3.000
 2WV  H26  C13  C14  109.34  3.000
 2WV  H25  C13  C14  109.94  3.000
 2WV  H26  C13  C12  110.16  3.000
 2WV  H25  C13  C12  108.92  3.000
 2WV  C14  C13  C12  112.38  3.000
 2WV  H27  C14  C19  106.48  3.000
 2WV  H27  C14  C15  106.25  3.000
 2WV  C19  C14  C15  113.32  3.000
 2WV  H27  C14  C13  107.69  3.000
 2WV  C19  C14  C13  111.97  3.000
 2WV  C15  C14  C13  110.72  3.000
 2WV  H29  C15  H28  105.71  3.000
 2WV  H29  C15  C16  108.69  3.000
 2WV  H28  C15  C16  109.25  3.000
 2WV  H29  C15  C14  111.23  3.000
 2WV  H28  C15  C14  108.26  3.000
 2WV  C16  C15  C14  113.41  3.000
 2WV  H30  C16  C26  108.95  3.000
 2WV  H30  C16  C17  107.74  3.000
 2WV  C26  C16  C17  113.16  3.000
 2WV  H30  C16  C15  106.98  3.000
 2WV  C17  C16  C15  108.55  3.000
 2WV  C26  C16  C15  111.22  3.000
 2WV  H32  C17  H31  105.95  3.000
 2WV  H32  C17  C18  109.47  3.000
 2WV  H31  C17  C18  110.72  3.000
 2WV  H32  C17  C16  110.73  3.000
 2WV  H31  C17  C16  108.94  3.000
 2WV  C18  C17  C16  110.92  3.000
 2WV  H34  C18  H33  105.45  3.000
 2WV  H34  C18  C19  107.50  3.000
 2WV  H33  C18  C19  110.28  3.000
 2WV  H34  C18  C17  108.03  3.000
 2WV  H33  C18  C17  110.30  3.000
 2WV  C19  C18  C17  114.79  3.000
 2WV  C21  C19  C20  111.16  3.000
 2WV  C20  C19  C18  106.52  3.000
 2WV  C21  C19  C18  112.14  3.000
 2WV  C20  C19  C14  109.44  3.000
 2WV  C21  C19  C14  109.62  3.000
 2WV  C18  C19  C14  107.85  3.000
 2WV  H37  C20  H36  107.01  3.000
 2WV  H37  C20  H35  107.31  3.000
 2WV  H36  C20  H35  107.26  3.000
 2WV  H37  C20  C19  110.05  3.000
 2WV  H36  C20  C19  111.33  3.000
 2WV  H35  C20  C19  113.58  3.000
 2WV  H38  C21  C22  105.91  3.000
 2WV  H38  C21  C19  107.24  3.000
 2WV  C22  C21  C19  113.86  3.000
 2WV  H38  C21  C11  105.64  3.000
 2WV  C19  C21  C11  112.17  3.000
 2WV  C22  C21  C11  111.39  3.000
 2WV  H40  C22  H39  105.53  3.000
 2WV  H40  C22  C23  108.04  3.000
 2WV  H39  C22  C23  109.17  3.000
 2WV  H40  C22  C21  109.76  3.000
 2WV  H39  C22  C21  110.40  3.000
 2WV  C23  C22  C21  113.60  3.000
 2WV  H42  C23  H41  106.30  3.000
 2WV  H42  C23  C24  112.05  3.000
 2WV  H41  C23  C24  108.54  3.000
 2WV  H42  C23  C22  108.69  3.000
 2WV  H41  C23  C22  109.24  3.000
 2WV  C24  C23  C22  111.84  3.000
 2WV  C25  C24  C23  110.58  3.000
 2WV  C25  C24  C10  112.45  3.000
 2WV  C23  C24  C10  106.54  3.000
 2WV  C25  C24  C7   109.88  3.000
 2WV  C10  C24  C7   100.43  3.000
 2WV  C23  C24  C7   116.57  3.000
 2WV  H45  C25  H44  106.67  3.000
 2WV  H45  C25  H43  106.87  3.000
 2WV  H44  C25  H43  106.92  3.000
 2WV  H45  C25  C24  113.02  3.000
 2WV  H44  C25  C24  110.50  3.000
 2WV  H43  C25  C24  112.49  3.000
 2WV  H47  C26  H46  105.15  3.000
 2WV  H47  C26  C27  108.74  3.000
 2WV  H46  C26  C27  106.86  3.000
 2WV  H47  C26  C16  109.76  3.000
 2WV  H46  C26  C16  109.29  3.000
 2WV  C27  C26  C16  116.42  3.000
 2WV  O2   C27  C29  109.70  3.000
 2WV  O2   C27  C28  105.92  3.000
 2WV  C29  C27  C28  109.68  3.000
 2WV  O2   C27  C26  110.24  3.000
 2WV  C29  C27  C26  108.91  3.000
 2WV  C28  C27  C26  112.35  3.000
 2WV  H50  C28  H49  107.76  3.000
 2WV  H50  C28  H48  107.85  3.000
 2WV  H49  C28  H48  107.97  3.000
 2WV  H50  C28  C27  110.62  3.000
 2WV  H49  C28  C27  110.52  3.000
 2WV  H48  C28  C27  111.96  3.000
 2WV  H53  C29  H52  107.85  3.000
 2WV  H53  C29  H51  107.49  3.000
 2WV  H52  C29  H51  107.96  3.000
 2WV  H53  C29  C27  111.25  3.000
 2WV  H52  C29  C27  111.08  3.000
 2WV  H51  C29  C27  111.04  3.000
 2WV  H54  O2   C27  107.95  3.000
 2WV  H14  C3   H13  106.40  3.000
 2WV  H14  C3   C2   107.98  3.000
 2WV  H13  C3   C2   111.28  3.000
 2WV  H14  C3   C4   108.26  3.000
 2WV  H13  C3   C4   108.83  3.000
 2WV  C2   C3   C4   113.78  3.000
 2WV  H6   O1   C6   108.15  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
 2WV  Var_01  C10  C9   C8   C7     10.49  30.0  1
 2WV  Var_02  C14  C13  C12  C11    55.02  30.0  1
 2WV  Var_03  C19  C18  C17  C16    58.27  30.0  1
 2WV  Var_04  C24  C23  C22  C21   -54.67  30.0  1
 2WV  Var_05  H4   C9   C8   C7   -108.28  30.0  1
 2WV  Var_06  H5   C9   C8   C7    132.20  30.0  1
 2WV  Var_07  H2   C8   C9   C10  -111.09  30.0  1
 2WV  Var_08  H3   C8   C9   C10   131.05  30.0  1
 2WV  Var_09  H25  C13  C12  C11   -67.05  30.0  1
 2WV  Var_10  H26  C13  C12  C11   177.21  30.0  1
 2WV  Var_11  H23  C12  C13  C14   -66.36  30.0  1
 2WV  Var_12  H24  C12  C13  C14   177.18  30.0  1
 2WV  Var_13  H33  C18  C17  C16  -176.42  30.0  1
 2WV  Var_14  H34  C18  C17  C16   -61.64  30.0  1
 2WV  Var_15  H31  C17  C18  C19   -62.79  30.0  1
 2WV  Var_16  H32  C17  C18  C19  -179.24  30.0  1
 2WV  Var_17  H41  C23  C22  C21    65.52  30.0  1
 2WV  Var_18  H42  C23  C22  C21  -178.90  30.0  1
 2WV  Var_19  H39  C22  C23  C24    69.02  30.0  1
 2WV  Var_20  H40  C22  C23  C24  -176.69  30.0  1
 2WV  Var_21  C28  C27  C26  C16    58.45  30.0  3
 2WV  Var_22  C29  C27  C26  C16  -179.84  30.0  3
 2WV  Var_23  O2   C27  C26  C16   -59.44  30.0  3
 2WV  Var_24  C4   C5   C6   O1     61.46  30.0  3
 2WV  Var_25  C4   C3   C2   C1    177.65  30.0  3
 2WV  Var_26  H8   C5   C6   O1   -176.45  30.0  3
 2WV  Var_27  H9   C5   C6   O1    -61.55  30.0  3
 2WV  Var_28  H13  C3   C2   C1    -58.98  30.0  3
 2WV  Var_29  H14  C3   C2   C1     57.45  30.0  3
 2WV  Var_30  H10  C6   C5   C4   -177.24  30.0  2
 2WV  Var_31  H11  C6   C5   C4    -61.18  30.0  2
 2WV  Var_32  H15  C2   C3   C4     55.60  30.0  1
 2WV  Var_33  H16  C2   C3   C4    -59.82  30.0  1
 2WV  Var_34  H48  C28  C27  C26   -61.32  30.0  3
 2WV  Var_35  H49  C28  C27  C26    59.09  30.0  3
 2WV  Var_36  H50  C28  C27  C26   178.36  30.0  3
 2WV  Var_37  H51  C29  C27  C26    58.83  30.0  3
 2WV  Var_38  H52  C29  C27  C26   178.99  30.0  3
 2WV  Var_39  H53  C29  C27  C26   -60.85  30.0  3
 2WV  Var_40  H51  C29  C27  C28  -177.84  30.0  3
 2WV  Var_41  H52  C29  C27  C28   -57.68  30.0  3
 2WV  Var_42  H53  C29  C27  C28    62.48  30.0  3
 2WV  Var_43  H46  C26  C27  C28  -179.14  30.0  3
 2WV  Var_44  H47  C26  C27  C28   -66.11  30.0  3
 2WV  Var_45  H48  C28  C27  C29   177.41  30.0  3
 2WV  Var_46  H49  C28  C27  C29   -62.18  30.0  3
 2WV  Var_47  H50  C28  C27  C29    57.09  30.0  3
 2WV  Var_48  H46  C26  C27  C29   -57.43  30.0  3
 2WV  Var_49  H47  C26  C27  C29    55.60  30.0  3
 2WV  Var_50  H48  C28  C27  O2     59.10  30.0  3
 2WV  Var_51  H49  C28  C27  O2    179.50  30.0  3
 2WV  Var_52  H50  C28  C27  O2    -61.23  30.0  3
 2WV  Var_53  H51  C29  C27  O2    -61.90  30.0  3
 2WV  Var_54  H52  C29  C27  O2     58.26  30.0  3
 2WV  Var_55  H53  C29  C27  O2    178.42  30.0  3
 2WV  Var_56  H46  C26  C27  O2     62.97  30.0  3
 2WV  Var_57  H47  C26  C27  O2    176.00  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
 2WV  chir_01  C7   C24  C1   C8   negativ
 2WV  chir_02  C1   C7   C2   C    negativ
 2WV  chir_03  C4   O    C5   C3   positiv
 2WV  chir_04  C10  C24  C11  C9   positiv
 2WV  chir_05  C11  C12  C10  C21  negativ
 2WV  chir_06  C14  C13  C19  C15  negativ
 2WV  chir_07  C16  C15  C17  C26  negativ
 2WV  chir_08  C19  C14  C21  C18  negativ
 2WV  chir_09  C21  C22  C19  C11  positiv
 2WV  chir_10  C24  C7   C10  C23  positiv

