# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 27 17:48:08 2020
#   Inital geometry file: a 230 line input string
#   Ligand name: ~{N}-[(2~{S})-2-[(1~{E},3~{R},4~{S},8~{R},9~{R},10~{R},11~{S},14~{S})-14-(methoxymethyl)-3,10-dimethyl-8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(2-methylbut-3-en-2-yloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,9-bis(oxidanyl)-6-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]propyl]cyclopropanecarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC[C@H]1CC[C@H]\2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](O)[C@H]3O)C4=C(C[C@H](O)[C@]4(C)\C=C1\2)[C@H](C)CNC(=O)C5CC5
#
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
 HY5  HY5  ~{N}-[(2~{S})-2-[(1~{E},3~{R},4~{S},8~{R},9~{R},10~{R},11~{S},14~{S})-14-(methoxymethyl)-3,10-dimethyl-8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(2-methylbut-3-en-2-yloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,9-bis(oxidanyl)-6-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]propyl]cyclopropanecarboxamide  ligand  104  47  .  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_HY5
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
 HY5  C01   C  CH1   0  -0.344   3.6297   0.2328   0.9762
 HY5  C02   C  CH2   0  -0.451   5.0029  -0.2375   1.4880
 HY5  C03   C  CH2   0  -0.442   5.9320  -0.0540   0.2956
 HY5  C04   C  CH1   0  -0.365   5.4583   1.2633  -0.3253
 HY5  C05   C  CH2   0  -0.106   6.0555   2.4894   0.3510
 HY5  C07   C  CH3   0  -0.396   8.0601   3.6288   0.7320
 HY5  C08   C  C     0   0.151   3.9504   1.2312  -0.1135
 HY5  C09   C  C1    0  -0.204   3.1559   1.9428  -0.9074
 HY5  C10   C  CR5   0  -0.248   1.6761   2.2085  -0.9777
 HY5  C11   C  CH3   0  -0.643   1.4300   3.5295  -0.2146
 HY5  C12   C  CR5   0   0.165   0.6029   1.1757  -0.5946
 HY5  C13   C  CR5   0   0.127  -0.4681   1.3326  -1.3896
 HY5  C14   C  CH1   0  -0.420  -1.8341   0.7058  -1.2913
 HY5  C15   C  CH3   0  -0.660  -2.2808   0.1035  -2.6233
 HY5  C16   C  CH2   0  -0.219  -2.8031   1.7858  -0.7941
 HY5  C18   C  C     0   0.593  -5.2294   2.0843  -0.5927
 HY5  C20   C  CH1   0  -0.426  -6.5228   1.3870  -0.3611
 HY5  C21   C  CH2   0  -0.465  -7.7653   1.9699  -0.9790
 HY5  C22   C  CH2   0  -0.465  -7.5553   2.0830   0.4865
 HY5  C23   C  CH2   0  -0.535  -0.2166   2.3661  -2.4555
 HY5  C24   C  CR15  0   0.074   1.3007   2.4807  -2.4505
 HY5  C26   C  CH1   0  -0.118   0.6097   0.1444   0.5040
 HY5  C28   C  CH1   0   0.246   1.1351  -2.1909   0.7547
 HY5  C30   C  CH1   0  -0.022  -0.9858  -2.9652  -0.0215
 HY5  C31   C  CH2   0  -0.173  -2.3249  -3.3589   0.5643
 HY5  C33   C  CT    0   0.171  -4.2363  -2.2899   1.5900
 HY5  C34   C  CH3   0  -0.651  -4.4451  -1.0359   2.4398
 HY5  C35   C  CH3   0  -0.699  -4.4613  -3.5291   2.4619
 HY5  C36   C  C1    0  -0.159  -5.2458  -2.2870   0.4680
 HY5  C37   C  C2    0  -0.572  -4.9900  -2.1476  -0.8278
 HY5  C38   C  CH1   0   0.031  -0.3506  -4.1067  -0.8132
 HY5  C40   C  CH1   0  -0.005   1.0688  -3.7286  -1.2193
 HY5  C42   C  CH1   0  -0.015   1.8582  -3.3225   0.0173
 HY5  C44   C  CH1   0   0.029   1.1667   0.5607   1.8860
 HY5  C46   C  CH1   0  -0.269   2.7027   0.6515   2.1317
 HY5  C47   C  CH3   0  -0.666   3.1477   1.9689   2.7664
 HY5  N17   N  NH1   0  -0.671  -4.1492   1.2822  -0.6325
 HY5  O06   O  O2    0  -0.486   7.4450   2.5179   0.1347
 HY5  O19   O  O     0  -0.508  -5.1559   3.2988  -0.7355
 HY5  O25   O  OH1   0  -0.666   1.8894   1.4856  -3.2550
 HY5  O27   O  O2    0  -0.496   1.1700  -1.0485  -0.0400
 HY5  O29   O  O2    0  -0.501  -0.1657  -2.5914   1.0724
 HY5  O32   O  O2    0  -0.495  -2.9103  -2.1963   1.1033
 HY5  O39   O  OH1   0  -0.669  -1.1654  -4.3450  -1.9336
 HY5  O41   O  OH1   0  -0.675   1.6347  -4.8509  -1.8545
 HY5  O43   O  OH1   0  -0.658   3.1621  -2.9771  -0.3773
 HY5  O45   O  OH1   0  -0.649   0.5403   1.7743   2.2467
 HY5  H011  H  HCH1  0   0.293   3.1991  -0.6247   0.4661
 HY5  H021  H  HCH2  0   0.223   5.3444   0.3667   2.3323
 HY5  H022  H  HCH2  0   0.229   4.9617  -1.2685   1.8458
 HY5  H032  H  HCH2  0   0.230   6.9896  -0.0522   0.5620
 HY5  H031  H  HCH2  0   0.229   5.7779  -0.8650  -0.4216
 HY5  H041  H  HCH1  0   0.240   5.7013   1.3181  -1.3907
 HY5  H051  H  HCH2  0   0.203   5.5802   3.3927  -0.0594
 HY5  H052  H  HCH2  0   0.195   5.8338   2.4860   1.4291
 HY5  H073  H  HCH3  0   0.231   9.1283   3.5803   0.5219
 HY5  H072  H  HCH3  0   0.201   7.6734   4.5763   0.3368
 HY5  H071  H  HCH3  0   0.202   7.9231   3.6410   1.8203
 HY5  H091  H  H     0   0.214   3.6870   2.5592  -1.6332
 HY5  H111  H  HCH3  0   0.224   0.4009   3.8746  -0.3260
 HY5  H113  H  HCH3  0   0.261   1.6235   3.4125   0.8450
 HY5  H112  H  HCH3  0   0.215   2.0883   4.3120  -0.5979
 HY5  H141  H  HCH1  0   0.248  -1.8319  -0.1015  -0.5528
 HY5  H151  H  HCH3  0   0.233  -3.2534  -0.3806  -2.5357
 HY5  H152  H  HCH3  0   0.233  -2.3738   0.8604  -3.4023
 HY5  H153  H  HCH3  0   0.238  -1.5695  -0.6493  -2.9651
 HY5  H162  H  HCH2  0   0.241  -2.4303   2.1916   0.1532
 HY5  H161  H  HCH2  0   0.242  -2.8295   2.6141  -1.5040
 HY5  H201  H  HCH1  0   0.274  -6.4820   0.3071  -0.2825
 HY5  H212  H  HCH2  0   0.256  -7.6483   2.8598  -1.5833
 HY5  H211  H  HCH2  0   0.261  -8.5032   1.2676  -1.3434
 HY5  H221  H  HCH2  0   0.261  -8.1439   1.4579   1.1444
 HY5  H222  H  HCH2  0   0.256  -7.2938   3.0514   0.8924
 HY5  H232  H  HCH2  0   0.253  -0.6007   2.0826  -3.4385
 HY5  H231  H  HCH2  0   0.247  -0.6918   3.3215  -2.2071
 HY5  H241  H  HCR5  0   0.207   1.6454   3.4783  -2.7553
 HY5  H261  H  HCH1  0   0.223  -0.4462  -0.0624   0.7265
 HY5  H281  H  HCH1  0   0.232   1.6218  -2.0279   1.7261
 HY5  H301  H  HCH1  0   0.234  -1.1284  -2.1204  -0.7110
 HY5  H312  H  HCH2  0   0.221  -2.9454  -3.8090  -0.2158
 HY5  H311  H  HCH2  0   0.222  -2.1617  -4.1245   1.3336
 HY5  H342  H  HCH3  0   0.224  -4.2457  -0.1306   1.8657
 HY5  H341  H  HCH3  0   0.230  -5.4709  -0.9818   2.8041
 HY5  H343  H  HCH3  0   0.239  -3.7792  -1.0441   3.3043
 HY5  H353  H  HCH3  0   0.243  -3.7246  -3.5758   3.2657
 HY5  H351  H  HCH3  0   0.246  -5.4500  -3.4860   2.9195
 HY5  H352  H  HCH3  0   0.245  -4.4115  -4.4579   1.8931
 HY5  H361  H  H     0   0.258  -6.2779  -2.4004   0.7894
 HY5  H372  H  H     0   0.243  -3.9846  -2.0463  -1.2176
 HY5  H371  H  H     0   0.252  -5.7884  -2.1424  -1.5574
 HY5  H381  H  HCH1  0   0.212  -0.2966  -4.9979  -0.1664
 HY5  H401  H  HCH1  0   0.220   1.0145  -2.8737  -1.9095
 HY5  H421  H  HCH1  0   0.234   1.8766  -4.1768   0.7082
 HY5  H441  H  HCH1  0   0.228   0.8104  -0.2146   2.5769
 HY5  H461  H  HCH1  0   0.234   2.8844  -0.1156   2.8933
 HY5  H473  H  HCH3  0   0.232   2.5573   2.2213   3.6454
 HY5  H472  H  HCH3  0   0.225   4.1828   1.8883   3.0997
 HY5  H471  H  HCH3  0   0.229   3.0998   2.8079   2.0737
 HY5  H171  H  HNH1  0   0.398  -4.2783   0.2997  -0.4408
 HY5  H251  H  HOH1  0   0.445   1.6288   1.6502  -4.1662
 HY5  H391  H  HOH1  0   0.455  -0.7935  -5.0851  -2.4241
 HY5  H411  H  HOH1  0   0.455   2.4986  -4.6025  -2.1985
 HY5  H431  H  HOH1  0   0.461   3.7603  -3.1221   0.3614
 HY5  H451  H  HOH1  0   0.443  -0.4123   1.6384   2.2572

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
 HY5  C36  C37   double  1.328  0.020  1.328
 HY5  C36  C33   single  1.509  0.020  1.509
 HY5  C34  C33   single  1.529  0.020  1.529
 HY5  C33  O32   single  1.416  0.020  1.416
 HY5  C33  C35   single  1.532  0.020  1.532
 HY5  O41  C40   single  1.408  0.020  1.408
 HY5  O32  C31   single  1.409  0.020  1.409
 HY5  C38  O39   single  1.406  0.020  1.406
 HY5  C38  C40   single  1.524  0.020  1.524
 HY5  C38  C30   single  1.528  0.020  1.528
 HY5  C40  C42   single  1.522  0.020  1.522
 HY5  C42  O43   single  1.405  0.020  1.405
 HY5  C42  C28   single  1.532  0.020  1.532
 HY5  C31  C30   single  1.514  0.020  1.514
 HY5  C30  O29   single  1.417  0.020  1.417
 HY5  O29  C28   single  1.398  0.020  1.398
 HY5  C22  C21   single  1.485  0.020  1.485
 HY5  C22  C20   single  1.506  0.020  1.506
 HY5  C28  O27   single  1.392  0.020  1.392
 HY5  C21  C20   single  1.505  0.020  1.505
 HY5  C20  C18   single  1.488  0.020  1.488
 HY5  O27  C26   single  1.426  0.020  1.426
 HY5  C18  O19   double  1.225  0.020  1.225
 HY5  C18  N17   single  1.346  0.020  1.346
 HY5  N17  C16   single  1.446  0.020  1.446
 HY5  C26  C12   single  1.507  0.020  1.507
 HY5  C26  C44   single  1.547  0.020  1.547
 HY5  C16  C14   single  1.534  0.020  1.534
 HY5  O45  C44   single  1.413  0.020  1.413
 HY5  C11  C10   single  1.545  0.020  1.545
 HY5  C12  C13   double  1.343  0.020  1.343
 HY5  C12  C10   single  1.538  0.020  1.538
 HY5  C44  C46   single  1.558  0.020  1.558
 HY5  C14  C13   single  1.506  0.020  1.506
 HY5  C14  C15   single  1.529  0.020  1.529
 HY5  C13  C23   single  1.506  0.020  1.506
 HY5  C10  C24   single  1.544  0.020  1.544
 HY5  C10  C09   single  1.505  0.020  1.505
 HY5  C24  C23   single  1.522  0.020  1.522
 HY5  C24  O25   single  1.409  0.020  1.409
 HY5  C47  C46   single  1.529  0.020  1.529
 HY5  C46  C01   single  1.539  0.020  1.539
 HY5  C09  C08   double  1.330  0.020  1.330
 HY5  C01  C08   single  1.512  0.020  1.512
 HY5  C01  C02   single  1.539  0.020  1.539
 HY5  C08  C04   single  1.523  0.020  1.523
 HY5  C02  C03   single  1.523  0.020  1.523
 HY5  C05  C04   single  1.522  0.020  1.522
 HY5  C05  O06   single  1.407  0.020  1.407
 HY5  C04  C03   single  1.531  0.020  1.531
 HY5  C07  O06   single  1.403  0.020  1.403
 HY5  C01  H011  single  0.970  0.020  1.090
 HY5  C02  H021  single  0.970  0.020  1.090
 HY5  C02  H022  single  0.970  0.020  1.090
 HY5  C03  H032  single  0.970  0.020  1.090
 HY5  C03  H031  single  0.970  0.020  1.090
 HY5  C04  H041  single  0.970  0.020  1.090
 HY5  C05  H051  single  0.970  0.020  1.090
 HY5  C05  H052  single  0.970  0.020  1.090
 HY5  C07  H073  single  0.970  0.020  1.090
 HY5  C07  H072  single  0.970  0.020  1.090
 HY5  C07  H071  single  0.970  0.020  1.090
 HY5  C09  H091  single  0.930  0.020  1.080
 HY5  C11  H111  single  0.970  0.020  1.090
 HY5  C11  H113  single  0.970  0.020  1.090
 HY5  C11  H112  single  0.970  0.020  1.090
 HY5  C14  H141  single  0.970  0.020  1.090
 HY5  C15  H151  single  0.970  0.020  1.090
 HY5  C15  H152  single  0.970  0.020  1.090
 HY5  C15  H153  single  0.970  0.020  1.090
 HY5  C16  H162  single  0.970  0.020  1.090
 HY5  C16  H161  single  0.970  0.020  1.090
 HY5  C20  H201  single  0.970  0.020  1.090
 HY5  C21  H212  single  0.970  0.020  1.090
 HY5  C21  H211  single  0.970  0.020  1.090
 HY5  C22  H221  single  0.970  0.020  1.090
 HY5  C22  H222  single  0.970  0.020  1.090
 HY5  C23  H232  single  0.970  0.020  1.090
 HY5  C23  H231  single  0.970  0.020  1.090
 HY5  C24  H241  single  0.970  0.020  1.090
 HY5  C26  H261  single  0.970  0.020  1.090
 HY5  C28  H281  single  0.970  0.020  1.090
 HY5  C30  H301  single  0.970  0.020  1.090
 HY5  C31  H312  single  0.970  0.020  1.090
 HY5  C31  H311  single  0.970  0.020  1.090
 HY5  C34  H342  single  0.970  0.020  1.090
 HY5  C34  H341  single  0.970  0.020  1.090
 HY5  C34  H343  single  0.970  0.020  1.090
 HY5  C35  H353  single  0.970  0.020  1.090
 HY5  C35  H351  single  0.970  0.020  1.090
 HY5  C35  H352  single  0.970  0.020  1.090
 HY5  C36  H361  single  0.930  0.020  1.080
 HY5  C37  H372  single  0.930  0.020  1.080
 HY5  C37  H371  single  0.930  0.020  1.080
 HY5  C38  H381  single  0.970  0.020  1.090
 HY5  C40  H401  single  0.970  0.020  1.090
 HY5  C42  H421  single  0.970  0.020  1.090
 HY5  C44  H441  single  0.970  0.020  1.090
 HY5  C46  H461  single  0.970  0.020  1.090
 HY5  C47  H473  single  0.970  0.020  1.090
 HY5  C47  H472  single  0.970  0.020  1.090
 HY5  C47  H471  single  0.970  0.020  1.090
 HY5  N17  H171  single  0.860  0.020  1.020
 HY5  O25  H251  single  0.850  0.020  0.980
 HY5  O39  H391  single  0.850  0.020  0.980
 HY5  O41  H411  single  0.850  0.020  0.980
 HY5  O43  H431  single  0.850  0.020  0.980
 HY5  O45  H451  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
 HY5  H011  C01  C46   109.17  3.000
 HY5  H011  C01  C08   105.47  3.000
 HY5  C46   C01  C08   119.27  3.000
 HY5  H011  C01  C02   105.58  3.000
 HY5  C08   C01  C02   104.60  3.000
 HY5  C46   C01  C02   111.76  3.000
 HY5  H022  C02  H021  106.30  3.000
 HY5  H022  C02  C03   113.16  3.000
 HY5  H021  C02  C03   110.34  3.000
 HY5  H022  C02  C01   111.33  3.000
 HY5  H021  C02  C01   111.52  3.000
 HY5  C03   C02  C01   104.31  3.000
 HY5  H031  C03  H032  107.34  3.000
 HY5  H031  C03  C04   109.17  3.000
 HY5  H032  C03  C04   113.42  3.000
 HY5  H031  C03  C02   109.77  3.000
 HY5  H032  C03  C02   113.62  3.000
 HY5  C04   C03  C02   103.44  3.000
 HY5  H041  C04  C08   110.87  3.000
 HY5  H041  C04  C05   107.77  3.000
 HY5  C08   C04  C05   110.10  3.000
 HY5  H041  C04  C03   111.67  3.000
 HY5  C05   C04  C03   113.04  3.000
 HY5  C08   C04  C03   103.40  3.000
 HY5  H052  C05  H051  106.31  3.000
 HY5  H052  C05  O06   110.47  3.000
 HY5  H051  C05  O06   110.66  3.000
 HY5  H052  C05  C04   110.71  3.000
 HY5  H051  C05  C04   109.03  3.000
 HY5  O06   C05  C04   109.61  3.000
 HY5  H071  C07  H072  107.68  3.000
 HY5  H071  C07  H073  108.31  3.000
 HY5  H072  C07  H073  108.33  3.000
 HY5  H071  C07  O06   112.11  3.000
 HY5  H072  C07  O06   112.08  3.000
 HY5  H073  C07  O06   108.20  3.000
 HY5  C09   C08  C04   119.82  3.000
 HY5  C04   C08  C01   108.91  3.000
 HY5  C09   C08  C01   131.06  3.000
 HY5  H091  C09  C10   110.36  3.000
 HY5  H091  C09  C08   114.14  3.000
 HY5  C10   C09  C08   135.23  3.000
 HY5  C24   C10  C12   100.74  3.000
 HY5  C24   C10  C11   106.36  3.000
 HY5  C12   C10  C11   109.87  3.000
 HY5  C24   C10  C09   108.35  3.000
 HY5  C12   C10  C09   123.77  3.000
 HY5  C11   C10  C09   106.53  3.000
 HY5  H112  C11  H113  108.24  3.000
 HY5  H112  C11  H111  107.82  3.000
 HY5  H113  C11  H111  107.60  3.000
 HY5  H112  C11  C10   110.07  3.000
 HY5  H113  C11  C10   111.23  3.000
 HY5  H111  C11  C10   111.73  3.000
 HY5  C26   C12  C13   121.01  3.000
 HY5  C13   C12  C10   109.30  3.000
 HY5  C26   C12  C10   129.65  3.000
 HY5  C23   C13  C14   118.90  3.000
 HY5  C23   C13  C12   111.47  3.000
 HY5  C14   C13  C12   129.49  3.000
 HY5  H141  C14  C16   107.58  3.000
 HY5  H141  C14  C15   107.34  3.000
 HY5  C16   C14  C15   112.04  3.000
 HY5  H141  C14  C13   110.44  3.000
 HY5  C15   C14  C13   111.85  3.000
 HY5  C16   C14  C13   107.52  3.000
 HY5  H153  C15  H152  108.11  3.000
 HY5  H153  C15  H151  107.49  3.000
 HY5  H152  C15  H151  106.84  3.000
 HY5  H153  C15  C14   110.76  3.000
 HY5  H152  C15  C14   111.96  3.000
 HY5  H151  C15  C14   111.45  3.000
 HY5  H161  C16  H162  106.82  3.000
 HY5  H161  C16  N17   108.33  3.000
 HY5  H162  C16  N17   110.43  3.000
 HY5  H161  C16  C14   109.80  3.000
 HY5  H162  C16  C14   109.03  3.000
 HY5  N17   C16  C14   112.27  3.000
 HY5  O19   C18  N17   122.62  3.000
 HY5  N17   C18  C20   115.03  3.000
 HY5  O19   C18  C20   122.35  3.000
 HY5  H201  C20  C22   116.46  3.000
 HY5  H201  C20  C21   116.54  3.000
 HY5  C22   C20  C21    59.08  3.000
 HY5  H201  C20  C18   116.47  3.000
 HY5  C21   C20  C18   118.18  3.000
 HY5  C22   C20  C18   117.84  3.000
 HY5  H211  C21  H212  114.81  3.000
 HY5  H211  C21  C22   118.58  3.000
 HY5  H212  C21  C22   118.24  3.000
 HY5  H211  C21  C20   116.73  3.000
 HY5  H212  C21  C20   117.29  3.000
 HY5  C22   C21  C20    60.49  3.000
 HY5  H222  C22  H221  114.86  3.000
 HY5  H222  C22  C21   118.20  3.000
 HY5  H221  C22  C21   118.64  3.000
 HY5  H222  C22  C20   117.33  3.000
 HY5  H221  C22  C20   116.63  3.000
 HY5  C21   C22  C20    60.42  3.000
 HY5  H231  C23  H232  106.12  3.000
 HY5  H231  C23  C24   111.47  3.000
 HY5  H232  C23  C24   111.90  3.000
 HY5  H231  C23  C13   111.45  3.000
 HY5  H232  C23  C13   113.58  3.000
 HY5  C24   C23  C13   102.47  3.000
 HY5  H241  C24  O25   110.60  3.000
 HY5  H241  C24  C23   112.36  3.000
 HY5  O25   C24  C23   111.20  3.000
 HY5  H241  C24  C10   110.39  3.000
 HY5  O25   C24  C10   108.58  3.000
 HY5  C23   C24  C10   103.43  3.000
 HY5  H261  C26  O27   107.31  3.000
 HY5  H261  C26  C44   102.46  3.000
 HY5  O27   C26  C44   115.12  3.000
 HY5  H261  C26  C12   105.79  3.000
 HY5  C44   C26  C12   117.95  3.000
 HY5  O27   C26  C12   107.23  3.000
 HY5  H281  C28  O29   104.70  3.000
 HY5  H281  C28  O27   111.84  3.000
 HY5  O29   C28  O27   112.85  3.000
 HY5  H281  C28  C42   109.03  3.000
 HY5  O27   C28  C42   108.63  3.000
 HY5  O29   C28  C42   109.70  3.000
 HY5  H301  C30  O29   110.87  3.000
 HY5  H301  C30  C38   107.64  3.000
 HY5  O29   C30  C38   110.88  3.000
 HY5  H301  C30  C31   109.13  3.000
 HY5  O29   C30  C31   106.37  3.000
 HY5  C38   C30  C31   111.97  3.000
 HY5  H311  C31  H312  107.29  3.000
 HY5  H311  C31  O32   111.67  3.000
 HY5  H312  C31  O32   112.13  3.000
 HY5  H311  C31  C30   108.73  3.000
 HY5  H312  C31  C30   109.45  3.000
 HY5  O32   C31  C30   107.52  3.000
 HY5  O32   C33  C36   111.77  3.000
 HY5  O32   C33  C35   112.75  3.000
 HY5  C36   C33  C35   109.05  3.000
 HY5  C35   C33  C34   109.09  3.000
 HY5  O32   C33  C34   105.35  3.000
 HY5  C36   C33  C34   108.68  3.000
 HY5  H343  C34  H341  108.05  3.000
 HY5  H343  C34  H342  108.17  3.000
 HY5  H341  C34  H342  107.87  3.000
 HY5  H343  C34  C33   110.53  3.000
 HY5  H341  C34  C33   110.79  3.000
 HY5  H342  C34  C33   111.31  3.000
 HY5  H352  C35  H351  107.10  3.000
 HY5  H352  C35  H353  108.48  3.000
 HY5  H351  C35  H353  107.74  3.000
 HY5  H352  C35  C33   112.68  3.000
 HY5  H351  C35  C33   109.89  3.000
 HY5  H353  C35  C33   110.77  3.000
 HY5  H361  C36  C37   118.84  3.000
 HY5  H361  C36  C33   114.53  3.000
 HY5  C37   C36  C33   126.63  3.000
 HY5  H371  C37  H372  116.23  3.000
 HY5  H371  C37  C36   121.10  3.000
 HY5  H372  C37  C36   122.66  3.000
 HY5  H381  C38  O39   111.03  3.000
 HY5  H381  C38  C40   108.13  3.000
 HY5  O39   C38  C40   111.69  3.000
 HY5  H381  C38  C30   108.69  3.000
 HY5  C40   C38  C30   109.88  3.000
 HY5  O39   C38  C30   107.38  3.000
 HY5  H401  C40  O41   110.86  3.000
 HY5  H401  C40  C42   109.15  3.000
 HY5  O41   C40  C42   111.75  3.000
 HY5  H401  C40  C38   108.30  3.000
 HY5  C42   C40  C38   109.44  3.000
 HY5  O41   C40  C38   107.26  3.000
 HY5  H421  C42  O43   110.61  3.000
 HY5  H421  C42  C40   108.18  3.000
 HY5  O43   C42  C40   108.58  3.000
 HY5  H421  C42  C28   106.23  3.000
 HY5  O43   C42  C28   113.05  3.000
 HY5  C40   C42  C28   110.08  3.000
 HY5  H441  C44  O45   107.58  3.000
 HY5  H441  C44  C46   105.18  3.000
 HY5  O45   C44  C46   110.29  3.000
 HY5  H441  C44  C26   104.79  3.000
 HY5  C46   C44  C26   120.76  3.000
 HY5  O45   C44  C26   107.43  3.000
 HY5  H461  C46  C47   105.45  3.000
 HY5  H461  C46  C44   103.43  3.000
 HY5  C47   C46  C44   113.75  3.000
 HY5  H461  C46  C01   103.38  3.000
 HY5  C47   C46  C01   111.76  3.000
 HY5  C44   C46  C01   117.35  3.000
 HY5  H471  C47  H472  107.05  3.000
 HY5  H471  C47  H473  108.13  3.000
 HY5  H472  C47  H473  106.57  3.000
 HY5  H471  C47  C46   112.77  3.000
 HY5  H472  C47  C46   109.85  3.000
 HY5  H473  C47  C46   112.16  3.000
 HY5  H171  N17  C18   118.15  3.000
 HY5  H171  N17  C16   118.64  3.000
 HY5  C18   N17  C16   122.87  3.000
 HY5  C07   O06  C05   112.56  3.000
 HY5  H251  O25  C24   107.87  3.000
 HY5  C28   O27  C26   117.32  3.000
 HY5  C30   O29  C28   116.02  3.000
 HY5  C33   O32  C31   117.79  3.000
 HY5  H391  O39  C38   108.21  3.000
 HY5  H411  O41  C40   108.44  3.000
 HY5  H431  O43  C42   108.93  3.000
 HY5  H451  O45  C44   108.69  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
 HY5  CONST_01  C20   C18  N17  C16   180.00   0.0  0
 HY5  CONST_02  H171  N17  C18  C20     0.00   0.0  0
 HY5  CONST_03  O19   C18  N17  C16     0.00   0.0  0
 HY5  Var_01    C04   C03  C02  C01    39.13  30.0  1
 HY5  Var_02    C24   C23  C13  C12    17.34  30.0  1
 HY5  Var_03    C21   C22  C20  C18   107.83  30.0  1
 HY5  Var_04    H212  C21  C22  C20  -107.10  30.0  1
 HY5  Var_05    O19   C18  C20  C21    31.50  30.0  3
 HY5  Var_06    C18   N17  C16  C14  -160.02  30.0  1
 HY5  Var_07    C36   C33  O32  C31   -77.50  30.0  2
 HY5  Var_08    C37   C36  C33  C34   112.53  30.0  1
 HY5  Var_09    H372  C37  C36  C33     1.85   0.0  2
 HY5  Var_10    H073  C07  O06  C05   179.97  30.0  3
 HY5  Var_11    H051  C05  O06  C07    59.61  30.0  1
 HY5  Var_12    H312  C31  O32  C33    53.36  30.0  3
 HY5  Var_13    H353  C35  C33  C34   -63.22  30.0  3
 HY5  Var_14    H342  C34  C33  C35   177.22  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
 HY5  chir_01  C01  C46  C08  C02  negativ
 HY5  chir_02  C04  C03  C05  C08  positiv
 HY5  chir_03  C10  C12  C24  C09  positiv
 HY5  chir_04  C14  C16  C13  C15  positiv
 HY5  chir_06  C24  C10  C23  O25  positiv
 HY5  chir_07  C26  O27  C12  C44  positiv
 HY5  chir_08  C28  O27  O29  C42  negativ
 HY5  chir_09  C30  O29  C31  C38  positiv
 HY5  chir_10  C38  O39  C30  C40  positiv
 HY5  chir_11  C40  O41  C38  C42  negativ
 HY5  chir_12  C42  O43  C40  C28  positiv
 HY5  chir_13  C44  O45  C26  C46  negativ
 HY5  chir_14  C46  C44  C47  C01  positiv
 HY5  chir_15  C20  C22  C21  C18  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
 HY5  plan-1  C16   0.020
 HY5  plan-1  C18   0.020
 HY5  plan-1  C20   0.020
 HY5  plan-1  N17   0.020
 HY5  plan-1  O19   0.020
 HY5  plan-1  H171  0.020
 HY5  plan-2  C33   0.020
 HY5  plan-2  C36   0.020
 HY5  plan-2  C37   0.020
 HY5  plan-2  H361  0.020
 HY5  plan-2  H372  0.020
 HY5  plan-2  H371  0.020

