# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 12:22:08 2022
#   Inital geometry file: a 179 line input string
#   Ligand name: (3~{R},5~{R},6~{S},8~{R},9~{R},10~{R},12~{R},13~{R},14~{R},17~{S})-4,4,8,10,14-pentamethyl-17-[(2~{R})-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,6,12-triol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)CCC[C@@](C)(O1)[C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5[C@@H](O)C[C@@]34C
#
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
 HVL  HVL  "(3R,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol"
  ligand  86  34  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HVL
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
 HVL  C3   C  CH3   0  -0.655  -28.0936   -0.7209  -26.0801
 HVL  C4   C  CT    0  -0.098  -27.0387   -1.2781  -25.1107
 HVL  C5   C  CH1   0   0.096  -25.6284   -0.9438  -25.6837
 HVL  C6   C  CH2   0  -0.469  -25.1965   -1.9970  -26.6785
 HVL  C7   C  CH2   0  -0.439  -24.9504   -3.3373  -25.9882
 HVL  C8   C  CT    0  -0.028  -25.9055   -3.6458  -24.7981
 HVL  C9   C  CH1   0  -0.218  -27.2223   -2.8385  -25.0150
 HVL  C10  C  CH3   0  -0.681  -27.1889   -0.5699  -23.7587
 HVL  O11  O  OH1   0  -0.671  -25.5646    0.3149  -26.3260
 HVL  C22  C  CH1   0   0.098  -28.2932   -3.3033  -24.0185
 HVL  C23  C  CH2   0  -0.459  -28.5908   -4.7905  -24.2030
 HVL  C24  C  CT    0  -0.046  -27.3850   -5.7101  -24.0063
 HVL  C25  C  CH1   0  -0.207  -26.2234   -5.1724  -24.8789
 HVL  C27  C  CH3   0  -0.702  -25.1760   -3.2805  -23.4936
 HVL  C33  C  CT    0  -0.034  -27.6824   -7.1673  -24.5153
 HVL  C34  C  CH1   0  -0.251  -26.4306   -8.0575  -24.3205
 HVL  C35  C  CH1   0  -0.248  -26.9555   -9.4772  -24.6119
 HVL  C36  C  CH2   0  -0.458  -28.3911   -9.4465  -24.0224
 HVL  C37  C  CH2   0  -0.429  -28.7299   -7.9715  -23.7298
 HVL  C38  C  CH1   0   0.095  -25.2206   -7.5216  -25.0808
 HVL  C39  C  CH2   0  -0.470  -24.9822   -6.0550  -24.7271
 HVL  C40  C  CT    0   0.273  -26.1265  -10.6913  -24.1373
 HVL  O41  O  O2    0  -0.560  -24.9713  -10.6820  -24.9933
 HVL  C42  C  CT    0   0.218  -24.1103  -11.8183  -25.1583
 HVL  C43  C  CH2   0  -0.427  -24.9437  -13.0722  -25.4110
 HVL  C44  C  CH2   0  -0.461  -26.0600  -13.2232  -24.3901
 HVL  C45  C  CH2   0  -0.445  -26.9293  -11.9734  -24.3871
 HVL  C46  C  CH3   0  -0.704  -25.7371  -10.5614  -22.6640
 HVL  C47  C  CH3   0  -0.700  -28.1544   -7.1952  -25.9861
 HVL  C48  C  CH3   0  -0.696  -27.0560   -5.7221  -22.5028
 HVL  C49  C  CH3   0  -0.672  -23.1737  -12.0044  -23.9641
 HVL  C50  C  CH3   0  -0.662  -23.2760  -11.4882  -26.3907
 HVL  O51  O  OH1   0  -0.714  -24.0234   -8.2028  -24.7758
 HVL  O2   O  OH1   0  -0.666  -29.4999   -2.5830  -24.2130
 HVL  H1   H  HCH3  0   0.240  -29.0916   -1.0123  -25.7705
 HVL  H2   H  HCH3  0   0.211  -28.0700    0.3684  -26.1211
 HVL  H3   H  HCH3  0   0.213  -27.9427   -1.0909  -27.0969
 HVL  H4   H  HCH1  0   0.199  -24.9101   -0.9382  -24.8534
 HVL  H5   H  HCH2  0   0.233  -24.2851   -1.6787  -27.1905
 HVL  H6   H  HCH2  0   0.220  -25.9620   -2.1043  -27.4534
 HVL  H7   H  HCH2  0   0.229  -25.0365   -4.1221  -26.7435
 HVL  H8   H  HCH2  0   0.227  -23.9172   -3.3759  -25.6337
 HVL  H9   H  HCH1  0   0.213  -27.5840   -3.1515  -26.0065
 HVL  H10  H  HCH3  0   0.231  -26.5177   -0.9771  -23.0024
 HVL  H11  H  HCH3  0   0.215  -26.9576    0.4948  -23.8551
 HVL  H12  H  HCH3  0   0.235  -28.2063   -0.6367  -23.3783
 HVL  H13  H  HOH1  0   0.440  -25.7960    0.9985  -25.6896
 HVL  H14  H  HCH1  0   0.190  -27.9298   -3.1149  -23.0001
 HVL  H15  H  HCH2  0   0.224  -28.9940   -4.8957  -25.2122
 HVL  H16  H  HCH2  0   0.225  -29.3915   -5.0847  -23.5136
 HVL  H17  H  HCH1  0   0.224  -26.5662   -5.2900  -25.9125
 HVL  H18  H  HCH3  0   0.227  -25.8183   -3.2593  -22.6163
 HVL  H19  H  HCH3  0   0.239  -24.3811   -3.9984  -23.2916
 HVL  H20  H  HCH3  0   0.238  -24.6954   -2.3062  -23.5514
 HVL  H21  H  HCH1  0   0.233  -26.1770   -8.0115  -23.2541
 HVL  H22  H  HCH1  0   0.231  -27.0327   -9.6015  -25.6974
 HVL  H23  H  HCH2  0   0.234  -29.1012   -9.8927  -24.7199
 HVL  H24  H  HCH2  0   0.233  -28.4623  -10.0350  -23.1069
 HVL  H25  H  HCH2  0   0.230  -28.6508   -7.7910  -22.6581
 HVL  H26  H  HCH2  0   0.227  -29.7519   -7.7178  -24.0188
 HVL  H27  H  HCH1  0   0.165  -25.4279   -7.5928  -26.1617
 HVL  H28  H  HCH2  0   0.214  -24.6115   -6.0201  -23.6990
 HVL  H29  H  HCH2  0   0.241  -24.1678   -5.6820  -25.3534
 HVL  H30  H  HCH2  0   0.225  -25.3853  -13.0138  -26.4116
 HVL  H31  H  HCH2  0   0.234  -24.2863  -13.9449  -25.4086
 HVL  H32  H  HCH2  0   0.241  -26.6741  -14.0915  -24.6377
 HVL  H33  H  HCH2  0   0.223  -25.6542  -13.4195  -23.3937
 HVL  H34  H  HCH2  0   0.226  -27.4320  -11.8975  -25.3577
 HVL  H35  H  HCH2  0   0.240  -27.7137  -12.0637  -23.6334
 HVL  H36  H  HCH3  0   0.237  -26.5962  -10.2421  -22.0721
 HVL  H37  H  HCH3  0   0.239  -25.3913  -11.4998  -22.2332
 HVL  H38  H  HCH3  0   0.233  -24.9512   -9.8194  -22.5244
 HVL  H39  H  HCH3  0   0.236  -29.0270   -6.5602  -26.1307
 HVL  H40  H  HCH3  0   0.232  -27.4022   -6.8861  -26.7093
 HVL  H41  H  HCH3  0   0.244  -28.4663   -8.1974  -26.2772
 HVL  H42  H  HCH3  0   0.234  -27.8416   -6.2180  -21.9340
 HVL  H43  H  HCH3  0   0.232  -26.1179   -6.2156  -22.2576
 HVL  H44  H  HCH3  0   0.236  -26.9891   -4.7164  -22.0984
 HVL  H45  H  HCH3  0   0.235  -23.6839  -12.3507  -23.0673
 HVL  H46  H  HCH3  0   0.232  -22.4134  -12.7473  -24.2102
 HVL  H47  H  HCH3  0   0.231  -22.6610  -11.0720  -23.7224
 HVL  H48  H  HCH3  0   0.230  -22.6487  -10.6095  -26.2268
 HVL  H49  H  HCH3  0   0.228  -22.6172  -12.3236  -26.6296
 HVL  H50  H  HCH3  0   0.232  -23.9113  -11.3019  -27.2577
 HVL  H51  H  HOH1  0   0.463  -24.2077   -9.1543  -24.8789
 HVL  H52  H  HOH1  0   0.443  -30.1241   -2.8808  -23.5436

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
 HVL  C6   C7   single  1.528  0.020  1.528
 HVL  C6   C5   single  1.512  0.020  1.512
 HVL  O11  C5   single  1.415  0.020  1.415
 HVL  C50  C42  single  1.524  0.020  1.524
 HVL  C47  C33  single  1.545  0.020  1.545
 HVL  C7   C8   single  1.557  0.020  1.557
 HVL  C3   C4   single  1.537  0.020  1.537
 HVL  C5   C4   single  1.558  0.020  1.558
 HVL  C38  C39  single  1.527  0.020  1.527
 HVL  C38  O51  single  1.411  0.020  1.411
 HVL  C38  C34  single  1.526  0.020  1.526
 HVL  C39  C25  single  1.531  0.020  1.531
 HVL  C43  C42  single  1.527  0.020  1.527
 HVL  C43  C44  single  1.520  0.020  1.520
 HVL  C42  O41  single  1.435  0.020  1.435
 HVL  C42  C49  single  1.529  0.020  1.529
 HVL  C25  C8   single  1.561  0.020  1.561
 HVL  C25  C24  single  1.549  0.020  1.549
 HVL  O41  C40  single  1.438  0.020  1.438
 HVL  C4   C9   single  1.574  0.020  1.574
 HVL  C4   C10  single  1.534  0.020  1.534
 HVL  C9   C8   single  1.560  0.020  1.560
 HVL  C9   C22  single  1.535  0.020  1.535
 HVL  C8   C27  single  1.539  0.020  1.539
 HVL  C35  C34  single  1.541  0.020  1.541
 HVL  C35  C40  single  1.545  0.020  1.545
 HVL  C35  C36  single  1.552  0.020  1.552
 HVL  C33  C34  single  1.548  0.020  1.548
 HVL  C33  C24  single  1.572  0.020  1.572
 HVL  C33  C37  single  1.537  0.020  1.537
 HVL  C45  C44  single  1.522  0.020  1.522
 HVL  C45  C40  single  1.533  0.020  1.533
 HVL  C40  C46  single  1.529  0.020  1.529
 HVL  C24  C23  single  1.529  0.020  1.529
 HVL  C24  C48  single  1.539  0.020  1.539
 HVL  C36  C37  single  1.541  0.020  1.541
 HVL  C23  C22  single  1.528  0.020  1.528
 HVL  O2   C22  single  1.419  0.020  1.419
 HVL  C3   H1   single  0.970  0.020  1.090
 HVL  C3   H2   single  0.970  0.020  1.090
 HVL  C3   H3   single  0.970  0.020  1.090
 HVL  C5   H4   single  0.970  0.020  1.090
 HVL  C6   H5   single  0.970  0.020  1.090
 HVL  C6   H6   single  0.970  0.020  1.090
 HVL  C7   H7   single  0.970  0.020  1.090
 HVL  C7   H8   single  0.970  0.020  1.090
 HVL  C9   H9   single  0.970  0.020  1.090
 HVL  C10  H10  single  0.970  0.020  1.090
 HVL  C10  H11  single  0.970  0.020  1.090
 HVL  C10  H12  single  0.970  0.020  1.090
 HVL  O11  H13  single  0.850  0.020  0.980
 HVL  C22  H14  single  0.970  0.020  1.090
 HVL  C23  H15  single  0.970  0.020  1.090
 HVL  C23  H16  single  0.970  0.020  1.090
 HVL  C25  H17  single  0.970  0.020  1.090
 HVL  C27  H18  single  0.970  0.020  1.090
 HVL  C27  H19  single  0.970  0.020  1.090
 HVL  C27  H20  single  0.970  0.020  1.090
 HVL  C34  H21  single  0.970  0.020  1.090
 HVL  C35  H22  single  0.970  0.020  1.090
 HVL  C36  H23  single  0.970  0.020  1.090
 HVL  C36  H24  single  0.970  0.020  1.090
 HVL  C37  H25  single  0.970  0.020  1.090
 HVL  C37  H26  single  0.970  0.020  1.090
 HVL  C38  H27  single  0.970  0.020  1.090
 HVL  C39  H28  single  0.970  0.020  1.090
 HVL  C39  H29  single  0.970  0.020  1.090
 HVL  C43  H30  single  0.970  0.020  1.090
 HVL  C43  H31  single  0.970  0.020  1.090
 HVL  C44  H32  single  0.970  0.020  1.090
 HVL  C44  H33  single  0.970  0.020  1.090
 HVL  C45  H34  single  0.970  0.020  1.090
 HVL  C45  H35  single  0.970  0.020  1.090
 HVL  C46  H36  single  0.970  0.020  1.090
 HVL  C46  H37  single  0.970  0.020  1.090
 HVL  C46  H38  single  0.970  0.020  1.090
 HVL  C47  H39  single  0.970  0.020  1.090
 HVL  C47  H40  single  0.970  0.020  1.090
 HVL  C47  H41  single  0.970  0.020  1.090
 HVL  C48  H42  single  0.970  0.020  1.090
 HVL  C48  H43  single  0.970  0.020  1.090
 HVL  C48  H44  single  0.970  0.020  1.090
 HVL  C49  H45  single  0.970  0.020  1.090
 HVL  C49  H46  single  0.970  0.020  1.090
 HVL  C49  H47  single  0.970  0.020  1.090
 HVL  C50  H48  single  0.970  0.020  1.090
 HVL  C50  H49  single  0.970  0.020  1.090
 HVL  C50  H50  single  0.970  0.020  1.090
 HVL  O51  H51  single  0.850  0.020  0.980
 HVL  O2   H52  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
 HVL  H3   C3   H2   107.48  3.000
 HVL  H3   C3   H1   107.56  3.000
 HVL  H2   C3   H1   107.39  3.000
 HVL  H3   C3   C4   111.68  3.000
 HVL  H2   C3   C4   111.78  3.000
 HVL  H1   C3   C4   110.73  3.000
 HVL  C10  C4   C9   113.12  3.000
 HVL  C10  C4   C5   108.28  3.000
 HVL  C9   C4   C5   109.91  3.000
 HVL  C10  C4   C3   108.74  3.000
 HVL  C9   C4   C3   108.52  3.000
 HVL  C5   C4   C3   108.14  3.000
 HVL  H4   C5   O11  108.02  3.000
 HVL  H4   C5   C6   108.32  3.000
 HVL  O11  C5   C6   107.95  3.000
 HVL  H4   C5   C4   108.37  3.000
 HVL  O11  C5   C4   113.49  3.000
 HVL  C6   C5   C4   110.55  3.000
 HVL  H6   C6   H5   106.28  3.000
 HVL  H6   C6   C7   110.28  3.000
 HVL  H5   C6   C7   109.45  3.000
 HVL  H6   C6   C5   109.54  3.000
 HVL  H5   C6   C5   110.10  3.000
 HVL  C7   C6   C5   111.09  3.000
 HVL  H8   C7   H7   105.86  3.000
 HVL  H8   C7   C8   108.97  3.000
 HVL  H7   C7   C8   109.74  3.000
 HVL  H8   C7   C6   109.26  3.000
 HVL  H7   C7   C6   107.76  3.000
 HVL  C8   C7   C6   114.86  3.000
 HVL  C27  C8   C25  111.87  3.000
 HVL  C27  C8   C9   113.29  3.000
 HVL  C25  C8   C9   109.09  3.000
 HVL  C27  C8   C7   108.07  3.000
 HVL  C9   C8   C7   108.00  3.000
 HVL  C25  C8   C7   106.20  3.000
 HVL  H9   C9   C22  105.63  3.000
 HVL  H9   C9   C8   104.80  3.000
 HVL  C22  C9   C8   110.00  3.000
 HVL  H9   C9   C4   105.39  3.000
 HVL  C22  C9   C4   114.91  3.000
 HVL  C8   C9   C4   115.03  3.000
 HVL  H12  C10  H11  106.76  3.000
 HVL  H12  C10  H10  108.08  3.000
 HVL  H11  C10  H10  107.13  3.000
 HVL  H12  C10  C4   111.80  3.000
 HVL  H11  C10  C4   110.55  3.000
 HVL  H10  C10  C4   112.25  3.000
 HVL  H13  O11  C5   108.72  3.000
 HVL  H14  C22  O2   108.76  3.000
 HVL  H14  C22  C23  110.10  3.000
 HVL  O2   C22  C23  108.18  3.000
 HVL  H14  C22  C9   108.63  3.000
 HVL  O2   C22  C9   110.53  3.000
 HVL  C23  C22  C9   110.63  3.000
 HVL  H16  C23  H15  106.59  3.000
 HVL  H16  C23  C24  109.48  3.000
 HVL  H15  C23  C24  110.62  3.000
 HVL  H16  C23  C22  109.11  3.000
 HVL  H15  C23  C22  106.10  3.000
 HVL  C24  C23  C22  114.60  3.000
 HVL  C48  C24  C33  110.46  3.000
 HVL  C48  C24  C25  113.12  3.000
 HVL  C33  C24  C25  106.33  3.000
 HVL  C48  C24  C23  107.39  3.000
 HVL  C33  C24  C23  111.51  3.000
 HVL  C25  C24  C23  108.07  3.000
 HVL  H17  C25  C39  106.59  3.000
 HVL  H17  C25  C24  105.04  3.000
 HVL  C39  C25  C24  110.62  3.000
 HVL  H17  C25  C8   102.56  3.000
 HVL  C24  C25  C8   117.57  3.000
 HVL  C39  C25  C8   113.18  3.000
 HVL  H20  C27  H19  106.12  3.000
 HVL  H20  C27  H18  106.63  3.000
 HVL  H19  C27  H18  107.10  3.000
 HVL  H20  C27  C8   112.15  3.000
 HVL  H19  C27  C8   110.28  3.000
 HVL  H18  C27  C8   114.12  3.000
 HVL  C47  C33  C37  105.60  3.000
 HVL  C37  C33  C34  100.71  3.000
 HVL  C47  C33  C34  110.88  3.000
 HVL  C37  C33  C24  116.65  3.000
 HVL  C34  C33  C24  109.83  3.000
 HVL  C47  C33  C24  112.51  3.000
 HVL  H21  C34  C38  106.63  3.000
 HVL  H21  C34  C35  107.53  3.000
 HVL  C38  C34  C35  119.95  3.000
 HVL  H21  C34  C33  106.56  3.000
 HVL  C35  C34  C33  103.32  3.000
 HVL  C38  C34  C33  112.11  3.000
 HVL  H22  C35  C40  104.66  3.000
 HVL  H22  C35  C36  108.27  3.000
 HVL  C40  C35  C36  113.28  3.000
 HVL  H22  C35  C34  108.42  3.000
 HVL  C36  C35  C34  103.00  3.000
 HVL  C40  C35  C34  118.88  3.000
 HVL  H24  C36  H23  105.88  3.000
 HVL  H24  C36  C37  110.04  3.000
 HVL  H23  C36  C37  111.70  3.000
 HVL  H24  C36  C35  111.62  3.000
 HVL  H23  C36  C35  110.56  3.000
 HVL  C37  C36  C35  107.11  3.000
 HVL  H26  C37  H25  106.85  3.000
 HVL  H26  C37  C36  112.20  3.000
 HVL  H25  C37  C36  109.22  3.000
 HVL  H26  C37  C33  112.40  3.000
 HVL  H25  C37  C33  111.50  3.000
 HVL  C36  C37  C33  104.71  3.000
 HVL  H27  C38  O51  109.89  3.000
 HVL  H27  C38  C39  108.56  3.000
 HVL  O51  C38  C39  106.33  3.000
 HVL  H27  C38  C34  108.45  3.000
 HVL  O51  C38  C34  113.30  3.000
 HVL  C39  C38  C34  110.22  3.000
 HVL  H29  C39  H28  105.98  3.000
 HVL  H29  C39  C38  108.14  3.000
 HVL  H28  C39  C38  107.53  3.000
 HVL  H29  C39  C25  110.53  3.000
 HVL  H28  C39  C25  110.47  3.000
 HVL  C38  C39  C25  113.84  3.000
 HVL  C46  C40  C45  111.18  3.000
 HVL  C46  C40  O41  111.62  3.000
 HVL  C45  C40  O41  109.22  3.000
 HVL  C46  C40  C35  111.46  3.000
 HVL  C45  C40  C35  109.04  3.000
 HVL  O41  C40  C35  104.07  3.000
 HVL  C42  O41  C40  123.05  3.000
 HVL  C50  C42  C49  108.82  3.000
 HVL  C49  C42  C43  111.32  3.000
 HVL  C50  C42  C43  110.05  3.000
 HVL  C49  C42  O41  111.97  3.000
 HVL  C43  C42  O41  109.99  3.000
 HVL  C50  C42  O41  104.47  3.000
 HVL  H31  C43  H30  106.69  3.000
 HVL  H31  C43  C44  111.16  3.000
 HVL  H30  C43  C44  108.83  3.000
 HVL  H31  C43  C42  109.10  3.000
 HVL  H30  C43  C42  109.12  3.000
 HVL  C44  C43  C42  111.80  3.000
 HVL  H33  C44  H32  105.81  3.000
 HVL  H33  C44  C45  110.94  3.000
 HVL  H32  C44  C45  109.40  3.000
 HVL  H33  C44  C43  110.93  3.000
 HVL  H32  C44  C43  109.86  3.000
 HVL  C45  C44  C43  109.82  3.000
 HVL  H35  C45  H34  106.72  3.000
 HVL  H35  C45  C44  110.10  3.000
 HVL  H34  C45  C44  108.49  3.000
 HVL  H35  C45  C40  109.45  3.000
 HVL  H34  C45  C40  109.07  3.000
 HVL  C44  C45  C40  112.82  3.000
 HVL  H38  C46  H37  107.88  3.000
 HVL  H38  C46  H36  107.41  3.000
 HVL  H37  C46  H36  106.72  3.000
 HVL  H38  C46  C40  111.39  3.000
 HVL  H37  C46  C40  112.87  3.000
 HVL  H36  C46  C40  110.30  3.000
 HVL  H41  C47  H40  106.36  3.000
 HVL  H41  C47  H39  105.76  3.000
 HVL  H40  C47  H39  107.46  3.000
 HVL  H41  C47  C33  111.01  3.000
 HVL  H40  C47  C33  114.61  3.000
 HVL  H39  C47  C33  111.15  3.000
 HVL  H44  C48  H43  106.44  3.000
 HVL  H44  C48  H42  105.76  3.000
 HVL  H43  C48  H42  107.32  3.000
 HVL  H44  C48  C24  111.70  3.000
 HVL  H43  C48  C24  114.08  3.000
 HVL  H42  C48  C24  111.06  3.000
 HVL  H47  C49  H46  107.72  3.000
 HVL  H47  C49  H45  108.04  3.000
 HVL  H46  C49  H45  107.21  3.000
 HVL  H47  C49  C42  110.90  3.000
 HVL  H46  C49  C42  109.48  3.000
 HVL  H45  C49  C42  113.27  3.000
 HVL  H50  C50  H49  107.98  3.000
 HVL  H50  C50  H48  108.44  3.000
 HVL  H49  C50  H48  107.60  3.000
 HVL  H50  C50  C42  111.14  3.000
 HVL  H49  C50  C42  109.99  3.000
 HVL  H48  C50  C42  111.55  3.000
 HVL  H51  O51  C38  106.74  3.000
 HVL  H52  O2   C22  107.40  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
 HVL  Var_01  C8   C7   C6   C5     35.22  30.0  1
 HVL  Var_02  C35  C36  C37  C33    15.90  30.0  1
 HVL  Var_03  C43  C42  O41  C40    47.54  30.0  1
 HVL  Var_04  C43  C44  C45  C40   -55.62  30.0  1
 HVL  Var_05  C44  C43  C42  O41   -49.56  30.0  1
 HVL  Var_06  C45  C44  C43  C42    55.98  30.0  1
 HVL  Var_07  C50  C42  O41  C40   165.61  30.0  1
 HVL  Var_08  C49  C42  O41  C40   -76.79  30.0  1
 HVL  Var_09  C50  C42  C43  C44  -164.13  30.0  1
 HVL  Var_10  C49  C42  C43  C44    75.14  30.0  1
 HVL  Var_11  H7   C7   C6   C5    157.86  30.0  1
 HVL  Var_12  H8   C7   C6   C5    -87.56  30.0  1
 HVL  Var_13  H5   C6   C7   C8    157.01  30.0  1
 HVL  Var_14  H6   C6   C7   C8    -86.42  30.0  1
 HVL  Var_15  H23  C36  C37  C33  -105.29  30.0  1
 HVL  Var_16  H24  C36  C37  C33   137.41  30.0  1
 HVL  Var_17  H25  C37  C36  C35  -103.63  30.0  1
 HVL  Var_18  H26  C37  C36  C35   138.09  30.0  1
 HVL  Var_19  H32  C44  C45  C40  -176.27  30.0  1
 HVL  Var_20  H33  C44  C45  C40    67.37  30.0  1
 HVL  Var_21  H30  C43  C42  O41    70.87  30.0  1
 HVL  Var_22  H31  C43  C42  O41  -172.92  30.0  1
 HVL  Var_23  H32  C44  C43  C42   176.34  30.0  1
 HVL  Var_24  H33  C44  C43  C42   -67.02  30.0  1
 HVL  Var_25  H34  C45  C44  C43    65.34  30.0  1
 HVL  Var_26  H35  C45  C44  C43  -178.22  30.0  1
 HVL  Var_27  H30  C43  C44  C45   -64.62  30.0  1
 HVL  Var_28  H31  C43  C44  C45   178.16  30.0  1
 HVL  Var_29  H1   C3   C4   C5    174.60  30.0  3
 HVL  Var_30  H2   C3   C4   C5    -65.70  30.0  3
 HVL  Var_31  H3   C3   C4   C5     54.77  30.0  3
 HVL  Var_32  H10  C10  C4   C5    -67.18  30.0  3
 HVL  Var_33  H11  C10  C4   C5     52.38  30.0  3
 HVL  Var_34  H12  C10  C4   C5    171.17  30.0  3
 HVL  Var_35  H1   C3   C4   C9     55.41  30.0  3
 HVL  Var_36  H2   C3   C4   C9    175.11  30.0  3
 HVL  Var_37  H3   C3   C4   C9    -64.43  30.0  3
 HVL  Var_38  H10  C10  C4   C9     54.90  30.0  3
 HVL  Var_39  H11  C10  C4   C9    174.46  30.0  3
 HVL  Var_40  H12  C10  C4   C9    -66.75  30.0  3
 HVL  Var_41  H48  C50  C42  O41    63.52  30.0  3
 HVL  Var_42  H49  C50  C42  O41  -177.16  30.0  3
 HVL  Var_43  H50  C50  C42  O41   -57.64  30.0  3
 HVL  Var_44  H45  C49  C42  O41    71.39  30.0  3
 HVL  Var_45  H46  C49  C42  O41  -169.02  30.0  3
 HVL  Var_46  H47  C49  C42  O41   -50.29  30.0  3
 HVL  Var_47  H48  C50  C42  C43  -178.45  30.0  3
 HVL  Var_48  H49  C50  C42  C43   -59.13  30.0  3
 HVL  Var_49  H50  C50  C42  C43    60.39  30.0  3
 HVL  Var_50  H45  C49  C42  C43   -52.19  30.0  3
 HVL  Var_51  H46  C49  C42  C43    67.41  30.0  3
 HVL  Var_52  H47  C49  C42  C43  -173.86  30.0  3
 HVL  Var_53  H30  C43  C42  C49  -164.43  30.0  1
 HVL  Var_54  H31  C43  C42  C49   -48.22  30.0  1
 HVL  Var_55  H30  C43  C42  C50   -43.70  30.0  1
 HVL  Var_56  H31  C43  C42  C50    72.51  30.0  1
 HVL  Var_57  H10  C10  C4   C3    175.54  30.0  3
 HVL  Var_58  H11  C10  C4   C3    -64.90  30.0  3
 HVL  Var_59  H12  C10  C4   C3     53.89  30.0  3
 HVL  Var_60  H1   C3   C4   C10   -68.03  30.0  3
 HVL  Var_61  H2   C3   C4   C10    51.68  30.0  3
 HVL  Var_62  H3   C3   C4   C10   172.14  30.0  3
 HVL  Var_63  H48  C50  C42  C49   -56.22  30.0  3
 HVL  Var_64  H49  C50  C42  C49    63.10  30.0  3
 HVL  Var_65  H50  C50  C42  C49  -177.38  30.0  3
 HVL  Var_66  H45  C49  C42  C50  -173.64  30.0  3
 HVL  Var_67  H46  C49  C42  C50   -54.05  30.0  3
 HVL  Var_68  H47  C49  C42  C50    64.68  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
 HVL  chir_01  C5   C6   O11  C4   negativ
 HVL  chir_02  C8   C25  C9   C7   positiv
 HVL  chir_03  C9   C4   C8   C22  negativ
 HVL  chir_04  C22  O2   C9   C23  positiv
 HVL  chir_05  C24  C23  C33  C25  negativ
 HVL  chir_06  C25  C39  C8   C24  positiv
 HVL  chir_07  C33  C24  C34  C37  negativ
 HVL  chir_08  C34  C33  C35  C38  negativ
 HVL  chir_09  C35  C34  C40  C36  negativ
 HVL  chir_10  C38  O51  C39  C34  positiv
 HVL  chir_11  C40  C35  C45  O41  negativ

