# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jul  5 01:07:26 2020
#   Inital geometry file: a 218 line input string
#   Ligand name: (3R,5S)-5-{(2R)-2-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyloctahydro-1H-inden-1-yl]propyl}-3-hydroxy-3-methyl-1-(4-phenylbutyl)pyrrolidin-2-one (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](C[C@H]1C[C@@](C)(O)C(=O)N1CCCCc2ccccc2)[C@H]3CC[C@H]4\C(CCC[C@]34C)=C\C=C5\C[C@@H](O)C[C@H](O)C5=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
 VDP  VDP  '(3R,5S)-5-{(2R)-2-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyloctahydro-1H-inden-1-yl]propyl}-3-hydroxy-3-methyl-1-(4-phenylbutyl)pyrrolidin-2-one (non-preferred name)'  ligand  95  42  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_VDP
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
 VDP  O3   O  O     0  -0.501    5.2071   3.8363   0.9482
 VDP  C25  C  CR5   0   0.531    4.2096   3.5577   0.3001
 VDP  C26  C  CR5   0   0.113    3.0055   4.4781   0.1111
 VDP  O4   O  OH1   0  -0.667    2.6068   5.0616   1.3252
 VDP  C24  C  CH3   0  -0.689    3.3626   5.5391  -0.9284
 VDP  C27  C  CH2   0  -0.489    1.9358   3.5167  -0.3884
 VDP  C23  C  CR15  0  -0.042    2.7137   2.3928  -1.0825
 VDP  N28  N  NR5   0  -0.467    4.0037   2.4336  -0.3990
 VDP  C28  C  CH2   0  -0.306    5.0470   1.4545  -0.6113
 VDP  C29  C  CH2   0  -0.431    5.1335   0.3972   0.4840
 VDP  C30  C  CH2   0  -0.419    6.3331  -0.5186   0.2826
 VDP  C31  C  CH2   0  -0.507    6.4158  -1.6187   1.3419
 VDP  C32  C  CR6   0   0.138    7.6175  -2.4992   1.1455
 VDP  C33  C  CR16  0  -0.313    8.8352  -2.1904   1.7486
 VDP  C34  C  CR16  0  -0.240    9.9591  -2.9771   1.5326
 VDP  C35  C  CR16  0  -0.275    9.8826  -4.0892   0.7039
 VDP  C36  C  CR16  0  -0.240    8.6746  -4.4074   0.0963
 VDP  C37  C  CR16  0  -0.312    7.5538  -3.6175   0.3165
 VDP  C22  C  CH2   0  -0.452    2.0265   1.0383  -0.9596
 VDP  C20  C  CH1   0  -0.247    0.6726   0.9760  -1.6856
 VDP  C21  C  CH3   0  -0.674    0.8950   0.8979  -3.1946
 VDP  C16  C  CH1   0  -0.169   -0.1667  -0.1845  -1.1323
 VDP  C11  C  CT    0  -0.060   -1.5843  -0.4059  -1.7121
 VDP  C18  C  CH3   0  -0.680   -2.3436   0.9197  -1.8081
 VDP  C9   C  CH1   0  -0.245   -2.1913  -1.3136  -0.6135
 VDP  C15  C  CH2   0  -0.453   -1.8065  -0.6331   0.6901
 VDP  C17  C  CH2   0  -0.452   -0.4132  -0.0479   0.3944
 VDP  C12  C  CH2   0  -0.418   -1.6588  -1.1765  -3.0319
 VDP  C13  C  CH2   0  -0.435   -3.0854  -1.6204  -3.3567
 VDP  C14  C  CH2   0  -0.506   -3.7516  -2.3923  -2.2125
 VDP  C8   C  C     0   0.156   -3.6144  -1.6805  -0.8949
 VDP  C7   C  C1    0  -0.361   -4.6167  -1.4083  -0.0436
 VDP  C6   C  C1    0  -0.302   -6.0227  -1.6937  -0.2511
 VDP  C5   C  C     0   0.101   -7.0108  -1.5184   0.6437
 VDP  C4   C  CH2   0  -0.535   -8.4522  -1.7673   0.2889
 VDP  C3   C  CH1   0   0.073   -9.3256  -0.5514   0.6101
 VDP  O2   O  OH1   0  -0.674  -10.6958  -0.8228   0.4005
 VDP  C2   C  CH2   0  -0.489   -9.1533  -0.1579   2.0695
 VDP  C1   C  CH1   0  -0.028   -7.6983   0.1223   2.4176
 VDP  O1   O  OH1   0  -0.664   -7.3060   1.2861   1.7135
 VDP  C10  C  C     0   0.066   -6.8207  -1.0461   2.0282
 VDP  C19  C  C2    0  -0.585   -5.9821  -1.6019   2.9010
 VDP  H1   H  HOH1  0   0.447    3.3291   5.6121   1.6481
 VDP  H2   H  HCH3  0   0.238    3.6126   5.0955  -1.8939
 VDP  H3   H  HCH3  0   0.249    2.5160   6.2106  -1.0790
 VDP  H4   H  HCH3  0   0.240    4.2199   6.1335  -0.6065
 VDP  H5   H  HCH2  0   0.256    1.3934   3.1048   0.4682
 VDP  H6   H  HCH2  0   0.261    1.2124   3.9919  -1.0505
 VDP  H7   H  HCR5  0   0.246    2.8716   2.6354  -2.1402
 VDP  H8   H  HCH2  0   0.249    4.8760   0.9824  -1.5813
 VDP  H9   H  HCH2  0   0.249    6.0022   1.9804  -0.6836
 VDP  H10  H  HCH2  0   0.230    5.2073   0.8924   1.4561
 VDP  H11  H  HCH2  0   0.228    4.2154  -0.1957   0.5037
 VDP  H12  H  HCH2  0   0.225    6.2883  -0.9784  -0.7102
 VDP  H13  H  HCH2  0   0.227    7.2535   0.0738   0.3046
 VDP  H14  H  HCH2  0   0.239    6.4490  -1.1599   2.3340
 VDP  H15  H  HCH2  0   0.239    5.5043  -2.2213   1.3059
 VDP  H16  H  HCR6  0   0.245    8.9028  -1.3258   2.3992
 VDP  H17  H  HCR6  0   0.252   10.8948  -2.7236   2.0152
 VDP  H18  H  HCR6  0   0.252   10.7568  -4.7050   0.5356
 VDP  H19  H  HCR6  0   0.252    8.6037  -5.2743  -0.5484
 VDP  H20  H  HCR6  0   0.244    6.6142  -3.8759  -0.1590
 VDP  H21  H  HCH2  0   0.236    2.6705   0.2482  -1.3605
 VDP  H22  H  HCH2  0   0.246    1.9024   0.8325   0.1066
 VDP  H23  H  HCH1  0   0.230    0.1279   1.9023  -1.4675
 VDP  H24  H  HCH3  0   0.236    1.6214   1.6385  -3.5318
 VDP  H25  H  HCH3  0   0.218    1.2727  -0.0851  -3.4847
 VDP  H26  H  HCH3  0   0.233   -0.0205   1.0816  -3.7536
 VDP  H27  H  HCH1  0   0.212    0.3956  -1.1123  -1.3089
 VDP  H28  H  HCH3  0   0.230   -1.9807   1.5179  -2.6453
 VDP  H29  H  HCH3  0   0.237   -3.4124   0.7677  -1.9598
 VDP  H30  H  HCH3  0   0.232   -2.2322   1.5271  -0.9076
 VDP  H31  H  HCH1  0   0.231   -1.6139  -2.2505  -0.6683
 VDP  H32  H  HCH2  0   0.222   -2.5105   0.1616   0.9458
 VDP  H33  H  HCH2  0   0.235   -1.8003  -1.3289   1.5304
 VDP  H34  H  HCH2  0   0.234    0.3608  -0.5648   0.9626
 VDP  H35  H  HCH2  0   0.223   -0.3636   1.0025   0.6952
 VDP  H36  H  HCH2  0   0.232   -1.2748  -0.5878  -3.8661
 VDP  H37  H  HCH2  0   0.212   -1.0123  -2.0593  -2.9569
 VDP  H38  H  HCH2  0   0.222   -3.6972  -0.7510  -3.6124
 VDP  H39  H  HCH2  0   0.233   -3.0734  -2.2499  -4.2498
 VDP  H40  H  HCH2  0   0.244   -4.7904  -2.6016  -2.4680
 VDP  H41  H  HCH2  0   0.232   -3.2582  -3.3677  -2.1189
 VDP  H42  H  H     0   0.232   -4.3642  -0.9210   0.8910
 VDP  H43  H  H     0   0.233   -6.3188  -2.0514  -1.2323
 VDP  H44  H  HCH2  0   0.246   -8.5453  -2.0302  -0.7686
 VDP  H45  H  HCH2  0   0.236   -8.8317  -2.6169   0.8708
 VDP  H46  H  HCH1  0   0.206   -9.0010   0.2824  -0.0263
 VDP  H47  H  HOH1  0   0.449  -10.8290  -0.9859  -0.5386
 VDP  H48  H  HCH2  0   0.250   -9.7623   0.7190   2.3062
 VDP  H49  H  HCH2  0   0.237   -9.5067  -0.9750   2.7066
 VDP  H50  H  HCH1  0   0.225   -7.6186   0.2802   3.5014
 VDP  H51  H  HOH1  0   0.449   -6.3698   1.4349   1.8798
 VDP  H52  H  H     0   0.246   -5.3658  -2.4534   2.6419
 VDP  H53  H  H     0   0.244   -5.8967  -1.2276   3.9143

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
 VDP  C37  C36  aromatic  1.389  0.020  1.389
 VDP  C37  C32  aromatic  1.394  0.020  1.394
 VDP  C36  C35  aromatic  1.389  0.020  1.389
 VDP  C30  C31  single    1.529  0.020  1.529
 VDP  C30  C29  single    1.523  0.020  1.523
 VDP  C31  C32  single    1.503  0.020  1.503
 VDP  C32  C33  aromatic  1.394  0.020  1.394
 VDP  C35  C34  aromatic  1.389  0.020  1.389
 VDP  C29  C28  single    1.525  0.020  1.525
 VDP  C33  C34  aromatic  1.389  0.020  1.389
 VDP  C28  N28  single    1.446  0.020  1.446
 VDP  N28  C25  single    1.340  0.020  1.340
 VDP  N28  C23  single    1.460  0.020  1.460
 VDP  O3   C25  double    1.222  0.020  1.222
 VDP  C25  C26  single    1.527  0.020  1.527
 VDP  C23  C22  single    1.524  0.020  1.524
 VDP  C23  C27  single    1.533  0.020  1.533
 VDP  C21  C20  single    1.527  0.020  1.527
 VDP  C22  C20  single    1.538  0.020  1.538
 VDP  C20  C16  single    1.535  0.020  1.535
 VDP  C12  C13  single    1.529  0.020  1.529
 VDP  C12  C11  single    1.530  0.020  1.530
 VDP  C24  C26  single    1.528  0.020  1.528
 VDP  C16  C11  single    1.547  0.020  1.547
 VDP  C16  C17  single    1.553  0.020  1.553
 VDP  C26  C27  single    1.523  0.020  1.523
 VDP  C26  O4   single    1.405  0.020  1.405
 VDP  C13  C14  single    1.533  0.020  1.533
 VDP  C11  C9   single    1.549  0.020  1.549
 VDP  C11  C18  single    1.531  0.020  1.531
 VDP  C17  C15  single    1.540  0.020  1.540
 VDP  C9   C15  single    1.520  0.020  1.520
 VDP  C9   C8   single    1.496  0.020  1.496
 VDP  C14  C8   single    1.504  0.020  1.504
 VDP  C8   C7   double    1.343  0.020  1.343
 VDP  C7   C6   single    1.450  0.020  1.450
 VDP  C6   C5   double    1.345  0.020  1.345
 VDP  C5   C4   single    1.505  0.020  1.505
 VDP  C5   C10  single    1.475  0.020  1.475
 VDP  C4   C3   single    1.531  0.020  1.531
 VDP  C19  C10  double    1.332  0.020  1.332
 VDP  C10  C1   single    1.512  0.020  1.512
 VDP  C3   O2   single    1.412  0.020  1.412
 VDP  C3   C2   single    1.521  0.020  1.521
 VDP  C1   C2   single    1.522  0.020  1.522
 VDP  C1   O1   single    1.416  0.020  1.416
 VDP  O4   H1   single    0.850  0.020  0.980
 VDP  C24  H2   single    0.970  0.020  1.090
 VDP  C24  H3   single    0.970  0.020  1.090
 VDP  C24  H4   single    0.970  0.020  1.090
 VDP  C27  H5   single    0.970  0.020  1.090
 VDP  C27  H6   single    0.970  0.020  1.090
 VDP  C23  H7   single    0.970  0.020  1.090
 VDP  C28  H8   single    0.970  0.020  1.090
 VDP  C28  H9   single    0.970  0.020  1.090
 VDP  C29  H10  single    0.970  0.020  1.090
 VDP  C29  H11  single    0.970  0.020  1.090
 VDP  C30  H12  single    0.970  0.020  1.090
 VDP  C30  H13  single    0.970  0.020  1.090
 VDP  C31  H14  single    0.970  0.020  1.090
 VDP  C31  H15  single    0.970  0.020  1.090
 VDP  C33  H16  single    0.930  0.020  1.080
 VDP  C34  H17  single    0.930  0.020  1.080
 VDP  C35  H18  single    0.930  0.020  1.080
 VDP  C36  H19  single    0.930  0.020  1.080
 VDP  C37  H20  single    0.930  0.020  1.080
 VDP  C22  H21  single    0.970  0.020  1.090
 VDP  C22  H22  single    0.970  0.020  1.090
 VDP  C20  H23  single    0.970  0.020  1.090
 VDP  C21  H24  single    0.970  0.020  1.090
 VDP  C21  H25  single    0.970  0.020  1.090
 VDP  C21  H26  single    0.970  0.020  1.090
 VDP  C16  H27  single    0.970  0.020  1.090
 VDP  C18  H28  single    0.970  0.020  1.090
 VDP  C18  H29  single    0.970  0.020  1.090
 VDP  C18  H30  single    0.970  0.020  1.090
 VDP  C9   H31  single    0.970  0.020  1.090
 VDP  C15  H32  single    0.970  0.020  1.090
 VDP  C15  H33  single    0.970  0.020  1.090
 VDP  C17  H34  single    0.970  0.020  1.090
 VDP  C17  H35  single    0.970  0.020  1.090
 VDP  C12  H36  single    0.970  0.020  1.090
 VDP  C12  H37  single    0.970  0.020  1.090
 VDP  C13  H38  single    0.970  0.020  1.090
 VDP  C13  H39  single    0.970  0.020  1.090
 VDP  C14  H40  single    0.970  0.020  1.090
 VDP  C14  H41  single    0.970  0.020  1.090
 VDP  C7   H42  single    0.930  0.020  1.080
 VDP  C6   H43  single    0.930  0.020  1.080
 VDP  C4   H44  single    0.970  0.020  1.090
 VDP  C4   H45  single    0.970  0.020  1.090
 VDP  C3   H46  single    0.970  0.020  1.090
 VDP  O2   H47  single    0.850  0.020  0.980
 VDP  C2   H48  single    0.970  0.020  1.090
 VDP  C2   H49  single    0.970  0.020  1.090
 VDP  C1   H50  single    0.970  0.020  1.090
 VDP  O1   H51  single    0.850  0.020  0.980
 VDP  C19  H52  single    0.930  0.020  1.080
 VDP  C19  H53  single    0.930  0.020  1.080

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
 VDP  N28  C25  C26  108.66  3.000
 VDP  C26  C25  O3   124.88  3.000
 VDP  N28  C25  O3   126.41  3.000
 VDP  C27  C26  C24  112.31  3.000
 VDP  C27  C26  O4   110.27  3.000
 VDP  C24  C26  O4   111.47  3.000
 VDP  O4   C26  C25  111.53  3.000
 VDP  C27  C26  C25  102.36  3.000
 VDP  C24  C26  C25  108.57  3.000
 VDP  H1   O4   C26  108.30  3.000
 VDP  H4   C24  H3   108.36  3.000
 VDP  H4   C24  H2   107.59  3.000
 VDP  H3   C24  H2   107.80  3.000
 VDP  H4   C24  C26  111.17  3.000
 VDP  H3   C24  C26  109.88  3.000
 VDP  H2   C24  C26  111.91  3.000
 VDP  H6   C27  H5   108.10  3.000
 VDP  H6   C27  C23  112.43  3.000
 VDP  H5   C27  C23  109.27  3.000
 VDP  H6   C27  C26  112.98  3.000
 VDP  H5   C27  C26  109.21  3.000
 VDP  C23  C27  C26  104.77  3.000
 VDP  H7   C23  C22  109.84  3.000
 VDP  H7   C23  N28  108.55  3.000
 VDP  C22  C23  N28  112.67  3.000
 VDP  H7   C23  C27  110.34  3.000
 VDP  C22  C23  C27  112.72  3.000
 VDP  N28  C23  C27  102.47  3.000
 VDP  C28  N28  C23  123.33  3.000
 VDP  C23  N28  C25  113.79  3.000
 VDP  C28  N28  C25  122.26  3.000
 VDP  H9   C28  H8   106.62  3.000
 VDP  H9   C28  C29  109.37  3.000
 VDP  H8   C28  C29  110.31  3.000
 VDP  H9   C28  N28  108.32  3.000
 VDP  H8   C28  N28  108.06  3.000
 VDP  C29  C28  N28  113.88  3.000
 VDP  H11  C29  H10  106.64  3.000
 VDP  H11  C29  C30  109.74  3.000
 VDP  H10  C29  C30  109.68  3.000
 VDP  H11  C29  C28  109.97  3.000
 VDP  H10  C29  C28  109.17  3.000
 VDP  C30  C29  C28  111.51  3.000
 VDP  H13  C30  H12  106.25  3.000
 VDP  H13  C30  C31  109.26  3.000
 VDP  H12  C30  C31  109.16  3.000
 VDP  H13  C30  C29  109.53  3.000
 VDP  H12  C30  C29  109.89  3.000
 VDP  C31  C30  C29  112.56  3.000
 VDP  H15  C31  H14  106.64  3.000
 VDP  H15  C31  C32  109.84  3.000
 VDP  H14  C31  C32  109.88  3.000
 VDP  H15  C31  C30  109.18  3.000
 VDP  H14  C31  C30  109.16  3.000
 VDP  C32  C31  C30  111.98  3.000
 VDP  C37  C32  C33  118.37  3.000
 VDP  C33  C32  C31  120.83  3.000
 VDP  C37  C32  C31  120.76  3.000
 VDP  H16  C33  C34  119.65  3.000
 VDP  H16  C33  C32  119.40  3.000
 VDP  C34  C33  C32  120.96  3.000
 VDP  H17  C34  C35  120.06  3.000
 VDP  H17  C34  C33  119.83  3.000
 VDP  C35  C34  C33  120.11  3.000
 VDP  H18  C35  C36  120.26  3.000
 VDP  H18  C35  C34  120.25  3.000
 VDP  C36  C35  C34  119.49  3.000
 VDP  H19  C36  C37  119.80  3.000
 VDP  H19  C36  C35  120.05  3.000
 VDP  C37  C36  C35  120.14  3.000
 VDP  H20  C37  C36  119.63  3.000
 VDP  H20  C37  C32  119.45  3.000
 VDP  C36  C37  C32  120.92  3.000
 VDP  H22  C22  H21  106.73  3.000
 VDP  H22  C22  C20  110.67  3.000
 VDP  H21  C22  C20  108.41  3.000
 VDP  H22  C22  C23  107.30  3.000
 VDP  H21  C22  C23  110.28  3.000
 VDP  C20  C22  C23  113.27  3.000
 VDP  H23  C20  C16  107.18  3.000
 VDP  H23  C20  C21  108.18  3.000
 VDP  C16  C20  C21  113.39  3.000
 VDP  H23  C20  C22  108.02  3.000
 VDP  C16  C20  C22  109.99  3.000
 VDP  C21  C20  C22  109.90  3.000
 VDP  H26  C21  H25  107.84  3.000
 VDP  H26  C21  H24  106.66  3.000
 VDP  H25  C21  H24  107.38  3.000
 VDP  H26  C21  C20  112.11  3.000
 VDP  H25  C21  C20  111.03  3.000
 VDP  H24  C21  C20  111.57  3.000
 VDP  H27  C16  C17  108.27  3.000
 VDP  H27  C16  C11  106.72  3.000
 VDP  C17  C16  C11  103.62  3.000
 VDP  H27  C16  C20  107.49  3.000
 VDP  C17  C16  C20  112.00  3.000
 VDP  C11  C16  C20  118.28  3.000
 VDP  C12  C11  C9   107.31  3.000
 VDP  C9   C11  C18  110.95  3.000
 VDP  C12  C11  C18  110.97  3.000
 VDP  C18  C11  C16  110.74  3.000
 VDP  C9   C11  C16  100.20  3.000
 VDP  C12  C11  C16  116.09  3.000
 VDP  H30  C18  H29  107.00  3.000
 VDP  H30  C18  H28  107.09  3.000
 VDP  H29  C18  H28  107.21  3.000
 VDP  H30  C18  C11  112.29  3.000
 VDP  H29  C18  C11  111.98  3.000
 VDP  H28  C18  C11  110.97  3.000
 VDP  H31  C9   C8   106.29  3.000
 VDP  H31  C9   C15  106.90  3.000
 VDP  C8   C9   C15  120.78  3.000
 VDP  H31  C9   C11  104.93  3.000
 VDP  C8   C9   C11  112.52  3.000
 VDP  C15  C9   C11  104.28  3.000
 VDP  H33  C15  H32  106.70  3.000
 VDP  H33  C15  C17  112.65  3.000
 VDP  H32  C15  C17  110.59  3.000
 VDP  H33  C15  C9   112.12  3.000
 VDP  H32  C15  C9   111.31  3.000
 VDP  C17  C15  C9   103.56  3.000
 VDP  H35  C17  H34  106.24  3.000
 VDP  H35  C17  C15  110.68  3.000
 VDP  H34  C17  C15  111.23  3.000
 VDP  H35  C17  C16  110.35  3.000
 VDP  H34  C17  C16  110.98  3.000
 VDP  C15  C17  C16  107.40  3.000
 VDP  H37  C12  H36  106.21  3.000
 VDP  H37  C12  C13  109.32  3.000
 VDP  H36  C12  C13  108.82  3.000
 VDP  H37  C12  C11  108.53  3.000
 VDP  H36  C12  C11  111.75  3.000
 VDP  C13  C12  C11  112.02  3.000
 VDP  H39  C13  H38  105.85  3.000
 VDP  H39  C13  C14  108.96  3.000
 VDP  H38  C13  C14  109.39  3.000
 VDP  H39  C13  C12  109.30  3.000
 VDP  H38  C13  C12  109.93  3.000
 VDP  C14  C13  C12  113.15  3.000
 VDP  H41  C14  H40  106.13  3.000
 VDP  H41  C14  C8   107.76  3.000
 VDP  H40  C14  C8   112.53  3.000
 VDP  H41  C14  C13  108.43  3.000
 VDP  H40  C14  C13  109.63  3.000
 VDP  C8   C14  C13  112.09  3.000
 VDP  C7   C8   C14  125.68  3.000
 VDP  C7   C8   C9   122.75  3.000
 VDP  C14  C8   C9   111.56  3.000
 VDP  H42  C7   C6   115.98  3.000
 VDP  H42  C7   C8   117.63  3.000
 VDP  C6   C7   C8   126.39  3.000
 VDP  H43  C6   C5   116.36  3.000
 VDP  H43  C6   C7   117.31  3.000
 VDP  C5   C6   C7   126.29  3.000
 VDP  C10  C5   C4   113.43  3.000
 VDP  C10  C5   C6   124.87  3.000
 VDP  C4   C5   C6   121.69  3.000
 VDP  H45  C4   H44  107.29  3.000
 VDP  H45  C4   C3   107.84  3.000
 VDP  H44  C4   C3   110.19  3.000
 VDP  H45  C4   C5   109.52  3.000
 VDP  H44  C4   C5   110.44  3.000
 VDP  C3   C4   C5   111.43  3.000
 VDP  H46  C3   C2   109.03  3.000
 VDP  H46  C3   O2   110.29  3.000
 VDP  C2   C3   O2   107.57  3.000
 VDP  H46  C3   C4   108.23  3.000
 VDP  C2   C3   C4   110.00  3.000
 VDP  O2   C3   C4   111.69  3.000
 VDP  H47  O2   C3   108.16  3.000
 VDP  H49  C2   H48  107.03  3.000
 VDP  H49  C2   C1   108.23  3.000
 VDP  H48  C2   C1   109.58  3.000
 VDP  H49  C2   C3   109.19  3.000
 VDP  H48  C2   C3   110.61  3.000
 VDP  C1   C2   C3   112.04  3.000
 VDP  H50  C1   C10  108.85  3.000
 VDP  H50  C1   O1   110.65  3.000
 VDP  C10  C1   O1   110.26  3.000
 VDP  H50  C1   C2   108.76  3.000
 VDP  O1   C1   C2   107.61  3.000
 VDP  C10  C1   C2   110.71  3.000
 VDP  H51  O1   C1   108.10  3.000
 VDP  C19  C10  C1   121.27  3.000
 VDP  C1   C10  C5   114.47  3.000
 VDP  C19  C10  C5   124.23  3.000
 VDP  H53  C19  H52  116.78  3.000
 VDP  H53  C19  C10  121.21  3.000
 VDP  H52  C19  C10  122.00  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
 VDP  CONST_01  C35  C36  C37  C32     0.00   0.0  0
 VDP  CONST_02  C35  C34  C33  C32     0.00   0.0  0
 VDP  CONST_03  C36  C37  C32  C33     0.00   0.0  0
 VDP  CONST_04  C36  C35  C34  C33     0.00   0.0  0
 VDP  CONST_05  C37  C36  C35  C34     0.00   0.0  0
 VDP  CONST_06  C37  C32  C33  C34     0.00   0.0  0
 VDP  CONST_07  C23  N28  C25  C26     0.00   0.0  0
 VDP  CONST_08  C36  C37  C32  C31   180.00   0.0  0
 VDP  CONST_09  C34  C33  C32  C31   180.00   0.0  0
 VDP  CONST_10  C23  N28  C25  O3    180.00   0.0  0
 VDP  CONST_11  C28  N28  C25  C26   180.00   0.0  0
 VDP  CONST_12  H19  C36  C37  C32   180.00   0.0  0
 VDP  CONST_13  H17  C34  C33  C32   180.00   0.0  0
 VDP  CONST_14  H20  C37  C32  C33   180.00   0.0  0
 VDP  CONST_15  H18  C35  C34  C33   180.00   0.0  0
 VDP  CONST_16  H16  C33  C34  C35   180.00   0.0  0
 VDP  CONST_17  C28  N28  C25  O3      0.00   0.0  0
 VDP  Var_01    C9   C15  C17  C16    10.30  30.0  1
 VDP  Var_02    C14  C13  C12  C11   -52.71  30.0  1
 VDP  Var_03    C13  C14  C8   C9    -51.65  30.0  1
 VDP  Var_04    C8   C14  C13  C12    49.22  30.0  1
 VDP  Var_05    C1   C10  C5   C4    -50.43  30.0  1
 VDP  Var_06    C10  C5   C4   C3     52.24  30.0  1
 VDP  Var_07    C29  C28  N28  C25    88.68  30.0  1
 VDP  Var_08    C37  C32  C31  C30   -87.94  30.0  2
 VDP  Var_09    C6   C7   C8   C9    178.20  30.0  2
 VDP  Var_10    C5   C6   C7   C8    174.33  30.0  2
 VDP  Var_11    C4   C5   C6   C7    176.04  30.0  2
 VDP  Var_12    H52  C19  C10  C5      0.42  30.0  2
 VDP  Var_13    C30  C29  C28  N28  -174.23  30.0  2
 VDP  Var_14    C32  C31  C30  C29  -178.96  30.0  3
 VDP  Var_15    C31  C30  C29  C28  -178.04  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
 VDP  chir_01  C26  C25  C27  O4   negativ
 VDP  chir_02  C23  N28  C22  C27  negativ
 VDP  chir_03  C20  C16  C22  C21  negativ
 VDP  chir_04  C16  C17  C11  C20  negativ
 VDP  chir_05  C11  C16  C9   C12  positiv
 VDP  chir_06  C9   C8   C15  C11  positiv
 VDP  chir_07  C3   O2   C2   C4   negativ
 VDP  chir_08  C1   O1   C2   C10  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
 VDP  plan-1  C31  0.020
 VDP  plan-1  C32  0.020
 VDP  plan-1  C33  0.020
 VDP  plan-1  C34  0.020
 VDP  plan-1  C35  0.020
 VDP  plan-1  C36  0.020
 VDP  plan-1  C37  0.020
 VDP  plan-1  H16  0.020
 VDP  plan-1  H17  0.020
 VDP  plan-1  H18  0.020
 VDP  plan-1  H19  0.020
 VDP  plan-1  H20  0.020
 VDP  plan-2  O3   0.020
 VDP  plan-2  C25  0.020
 VDP  plan-2  C26  0.020
 VDP  plan-2  C23  0.020
 VDP  plan-2  N28  0.020
 VDP  plan-2  C28  0.020

