# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jul 13 07:42:31 2020
#   Inital geometry file: a 290 line input string
#   Ligand name: (1R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22S,23R,25S,27R,28S,29R)-22-ethyl-7,11,14,15,23-pentahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethyl-3',4',5',6'-tetrahydro-3H,9H,13H-spiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-pyran]-3,9,13-trione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H]1/C=C/C=C/C[C@@H](C)[C@H](O)[C@@](C)(O)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)\C=C\C(=O)O[C@@H]2[C@H](C)[C@H](C[C@H]1O)O[C@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)[C@H]2C
#
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
 E21  E21  (1R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22S,23R,25S,27R,28S,29R)-22-ethyl-7,11,14,15,23-pentahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethyl-3',4',5',6'-tetrahydro-3H,9H,13H-spiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-pyran]-3,9,13-trione  ligand  131  57  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_E21
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
 E21  C1A  C  CH3   0  -0.666  -5.6894   3.0421  -0.9110
 E21  C10  C  CH1   0  -0.297  -4.9997   1.7951  -1.4538
 E21  C11  C  CH1   0   0.053  -3.5242   1.7525  -1.0547
 E21  C12  C  CH1   0  -0.254  -2.8122   0.5094  -1.5907
 E21  C1B  C  CH3   0  -0.698  -2.6824   0.4936  -3.1125
 E21  O37  O  O2    0  -0.491  -2.8073   2.8882  -1.5595
 E21  C36  C  C     0   0.578  -2.2442   3.7576  -0.7194
 E21  O36  O  O     0  -0.448  -2.6426   3.9709   0.4012
 E21  C35  C  C1    0  -0.399  -1.0361   4.3459  -1.3226
 E21  C34  C  C1    0  -0.136  -0.2685   5.1980  -0.6420
 E21  C33  C  CH1   0  -0.338   1.1027   5.6330  -1.0364
 E21  C3B  C  CH3   0  -0.693   1.5687   5.1083  -2.3866
 E21  C32  C  CH1   0   0.076   2.1186   5.2762   0.0842
 E21  O32  O  OH1   0  -0.659   1.9150   6.0585   1.2329
 E21  C31  C  CH1   0  -0.393   2.0618   3.7860   0.4803
 E21  C3A  C  CH3   0  -0.667   1.1302   3.4973   1.6691
 E21  C30  C  C     0   0.464   3.4337   3.2444   0.8454
 E21  O30  O  O     0  -0.411   4.1954   3.9162   1.5101
 E21  C29  C  CH1   0  -0.424   3.8120   1.8609   0.3335
 E21  C2D  C  CH3   0  -0.661   2.7006   0.8319   0.5534
 E21  C28  C  CH1   0   0.103   5.2274   1.4703   0.8101
 E21  O28  O  OH1   0  -0.679   5.3628   1.4684   2.2099
 E21  C27  C  CH1   0  -0.413   5.7973   0.1510   0.2571
 E21  C2C  C  CH3   0  -0.666   5.5819   0.0493  -1.2573
 E21  C26  C  C     0   0.440   5.4015  -1.1016   1.0179
 E21  O26  O  O     0  -0.398   4.5109  -1.1278   1.8325
 E21  C25  C  CT    0   0.122   6.2255  -2.4051   0.8274
 E21  C2B  C  CH3   0  -0.702   6.8198  -2.7697   2.1899
 E21  O25  O  OH1   0  -0.658   7.2437  -2.2860  -0.1347
 E21  C24  C  CH1   0   0.075   5.2083  -3.4564   0.3563
 E21  O24  O  OH1   0  -0.663   4.5785  -2.9110  -0.7827
 E21  C23  C  CH1   0  -0.272   5.7493  -4.8811   0.1195
 E21  C2A  C  CH3   0  -0.652   6.3026  -5.1148  -1.2815
 E21  C22  C  CH2   0  -0.496   4.6516  -5.9148   0.4739
 E21  C21  C  C1    0  -0.256   3.4020  -5.7556  -0.3345
 E21  C20  C  C1    0  -0.265   2.3215  -5.0824   0.0820
 E21  C19  C  C1    0  -0.248   1.1746  -4.7673  -0.7543
 E21  C18  C  C1    0  -0.192   0.3052  -3.7999  -0.4493
 E21  C17  C  CH1   0  -0.317  -0.7844  -3.3169  -1.3689
 E21  C1C  C  CH2   0  -0.437  -0.1603  -2.6034  -2.5841
 E21  C1D  C  CH3   0  -0.673   0.7403  -1.4198  -2.2526
 E21  C16  C  CH1   0   0.055  -1.7748  -2.4235  -0.6183
 E21  O16  O  OH1   0  -0.685  -2.1586  -3.1065   0.5605
 E21  C15  C  CH2   0  -0.517  -3.0092  -2.0493  -1.4483
 E21  C13  C  CH1   0   0.030  -3.5737  -0.6963  -1.0350
 E21  O14  O  O2    0  -0.523  -4.9223  -0.6320  -1.4573
 E21  C8   C  CT    0   0.523  -5.6555   0.4766  -0.9847
 E21  O9   O  O2    0  -0.517  -5.6464   0.5177   0.4155
 E21  C7   C  CH2   0  -0.467  -7.0718   0.2700  -1.5146
 E21  C6   C  CH2   0  -0.447  -7.7555  -0.9010  -0.8114
 E21  C5   C  CH1   0  -0.244  -7.6717  -0.7712   0.7132
 E21  C51  C  CH3   0  -0.679  -8.5529   0.3566   1.2422
 E21  C4   C  CH1   0   0.049  -6.1967  -0.6112   1.0836
 E21  C3   C  CH2   0  -0.467  -5.9395  -0.4109   2.5675
 E21  C2   C  CH1   0   0.052  -4.4712  -0.3646   2.9688
 E21  C1   C  CH3   0  -0.695  -4.3260  -0.0197   4.4429
 E21  O2   O  OH1   0  -0.682  -3.8818  -1.6328   2.6889
 E21  H1   H  HCH3  0   0.230  -5.6024   3.1127   0.1723
 E21  H2   H  HCH3  0   0.235  -5.2509   3.9413  -1.3426
 E21  H3   H  HCH3  0   0.233  -6.7489   3.0593  -1.1645
 E21  H4   H  HCH1  0   0.248  -5.0748   1.8076  -2.5475
 E21  H5   H  HCH1  0   0.258  -3.4566   1.7552   0.0368
 E21  H6   H  HCH1  0   0.236  -1.8077   0.5054  -1.1542
 E21  H7   H  HCH3  0   0.231  -3.6222   0.2454  -3.6054
 E21  H8   H  HCH3  0   0.245  -2.3481   1.4571  -3.4933
 E21  H9   H  HCH3  0   0.241  -1.9416  -0.2382  -3.4329
 E21  H10  H  H     0   0.272  -0.7403   3.9611  -2.2903
 E21  H11  H  H     0   0.271  -0.6214   5.5703   0.3148
 E21  H12  H  HCH1  0   0.270   1.1008   6.7300  -1.0888
 E21  H13  H  HCH3  0   0.247   0.9057   5.4359  -3.1875
 E21  H14  H  HCH3  0   0.249   2.5671   5.4824  -2.6130
 E21  H15  H  HCH3  0   0.228   1.6088   4.0177  -2.4186
 E21  H16  H  HCH1  0   0.234   3.1077   5.4882  -0.3457
 E21  H17  H  HOH1  0   0.454   2.0603   6.9807   0.9986
 E21  H18  H  HCH1  0   0.259   1.6929   3.2215  -0.3815
 E21  H19  H  HCH3  0   0.249   0.1102   3.8154   1.4654
 E21  H20  H  HCH3  0   0.249   1.0898   2.4299   1.8771
 E21  H21  H  HCH3  0   0.243   1.4692   3.9977   2.5734
 E21  H22  H  HCH1  0   0.277   3.8796   2.0103  -0.7543
 E21  H23  H  HCH3  0   0.226   1.7650   1.1567   0.0987
 E21  H24  H  HCH3  0   0.252   2.9574  -0.1134   0.0833
 E21  H25  H  HCH3  0   0.237   2.5211   0.6395   1.6080
 E21  H26  H  HCH1  0   0.220   5.8880   2.2365   0.3764
 E21  H27  H  HOH1  0   0.447   5.2950   2.3872   2.4907
 E21  H28  H  HCH1  0   0.263   6.8831   0.2293   0.4014
 E21  H29  H  HCH3  0   0.230   5.9192   0.9736  -1.7298
 E21  H30  H  HCH3  0   0.261   6.1506  -0.7704  -1.6823
 E21  H31  H  HCH3  0   0.227   4.5365  -0.1019  -1.5206
 E21  H32  H  HCH3  0   0.250   7.4395  -3.6636   2.1174
 E21  H33  H  HCH3  0   0.247   7.4549  -1.9616   2.5618
 E21  H34  H  HCH3  0   0.244   6.0473  -2.9478   2.9352
 E21  H35  H  HOH1  0   0.453   8.0018  -1.8440   0.2614
 E21  H36  H  HCH1  0   0.219   4.4865  -3.5257   1.1809
 E21  H37  H  HOH1  0   0.455   3.7735  -3.4151  -0.9409
 E21  H38  H  HCH1  0   0.240   6.5596  -5.0576   0.8331
 E21  H39  H  HCH3  0   0.216   5.5370  -5.0073  -2.0499
 E21  H40  H  HCH3  0   0.237   7.1069  -4.4209  -1.5152
 E21  H41  H  HCH3  0   0.219   6.7002  -6.1284  -1.3578
 E21  H42  H  HCH2  0   0.242   5.0619  -6.9188   0.3318
 E21  H43  H  HCH2  0   0.244   4.4135  -5.8167   1.5366
 E21  H44  H  H     0   0.247   3.4098  -6.1551  -1.3462
 E21  H45  H  H     0   0.249   2.3136  -4.6670   1.0883
 E21  H46  H  H     0   0.240   1.0908  -5.3005  -1.6990
 E21  H47  H  H     0   0.240   0.4428  -3.2727   0.4914
 E21  H48  H  HCH1  0   0.249  -1.3363  -4.1834  -1.7545
 E21  H49  H  HCH2  0   0.239   0.4216  -3.3404  -3.1415
 E21  H50  H  HCH2  0   0.230  -0.9514  -2.2822  -3.2654
 E21  H51  H  HCH3  0   0.213   0.2237  -0.6412  -1.6888
 E21  H52  H  HCH3  0   0.227   1.6039  -1.7296  -1.6618
 E21  H53  H  HCH3  0   0.237   1.1157  -0.9607  -3.1672
 E21  H54  H  HCH1  0   0.193  -1.2356  -1.5041  -0.3402
 E21  H55  H  HOH1  0   0.440  -2.7837  -2.5565   1.0505
 E21  H56  H  HCH2  0   0.243  -2.7994  -2.0636  -2.5186
 E21  H57  H  HCH2  0   0.253  -3.7673  -2.8208  -1.2841
 E21  H58  H  HCH1  0   0.229  -3.5300  -0.6341   0.0623
 E21  H59  H  HCH2  0   0.238  -7.6552   1.1794  -1.3654
 E21  H60  H  HCH2  0   0.242  -7.0342   0.1016  -2.5933
 E21  H61  H  HCH2  0   0.233  -8.7999  -0.9586  -1.1277
 E21  H62  H  HCH2  0   0.232  -7.2862  -1.8397  -1.1158
 E21  H63  H  HCH1  0   0.231  -8.0164  -1.7121   1.1553
 E21  H64  H  HCH3  0   0.230  -9.5757   0.2429   0.8784
 E21  H65  H  HCH3  0   0.232  -8.5979   0.3569   2.3317
 E21  H66  H  HCH3  0   0.225  -8.1974   1.3388   0.9287
 E21  H67  H  HCH1  0   0.223  -5.6772  -1.5235   0.7600
 E21  H68  H  HCH2  0   0.234  -6.4049   0.5230   2.8937
 E21  H69  H  HCH2  0   0.229  -6.4348  -1.2166   3.1201
 E21  H70  H  HCH1  0   0.210  -3.9686   0.4145   2.3814
 E21  H71  H  HCH3  0   0.235  -3.2757   0.0138   4.7414
 E21  H72  H  HCH3  0   0.233  -4.7528   0.9618   4.6501
 E21  H73  H  HCH3  0   0.226  -4.8356  -0.7515   5.0729
 E21  H74  H  HOH1  0   0.456  -3.0266  -1.6582   3.1307

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
 E21  C2A  C23  single  1.524  0.020  1.524
 E21  C2B  C25  single  1.531  0.020  1.531
 E21  O25  C25  single  1.406  0.020  1.406
 E21  C23  C22  single  1.549  0.020  1.549
 E21  C23  C24  single  1.542  0.020  1.542
 E21  C2D  C29  single  1.531  0.020  1.531
 E21  C25  C24  single  1.537  0.020  1.537
 E21  C25  C26  single  1.554  0.020  1.554
 E21  C22  C21  single  1.497  0.020  1.497
 E21  C24  O24  single  1.411  0.020  1.411
 E21  C29  C30  single  1.523  0.020  1.523
 E21  C29  C28  single  1.544  0.020  1.544
 E21  O30  C30  double  1.214  0.020  1.214
 E21  C21  C20  double  1.339  0.020  1.339
 E21  C26  C27  single  1.518  0.020  1.518
 E21  C26  O26  double  1.207  0.020  1.207
 E21  C27  C28  single  1.540  0.020  1.540
 E21  C27  C2C  single  1.533  0.020  1.533
 E21  C30  C31  single  1.519  0.020  1.519
 E21  C28  O28  single  1.406  0.020  1.406
 E21  C3A  C31  single  1.538  0.020  1.538
 E21  C20  C19  single  1.454  0.020  1.454
 E21  C31  C32  single  1.543  0.020  1.543
 E21  O32  C32  single  1.405  0.020  1.405
 E21  C19  C18  double  1.336  0.020  1.336
 E21  C32  C33  single  1.554  0.020  1.554
 E21  C18  C17  single  1.505  0.020  1.505
 E21  C33  C34  single  1.492  0.020  1.492
 E21  C33  C3B  single  1.522  0.020  1.522
 E21  C1B  C12  single  1.527  0.020  1.527
 E21  C1D  C1C  single  1.524  0.020  1.524
 E21  C17  C1C  single  1.541  0.020  1.541
 E21  C17  C16  single  1.530  0.020  1.530
 E21  C34  C35  double  1.334  0.020  1.334
 E21  C35  C36  single  1.473  0.020  1.473
 E21  C15  C16  single  1.534  0.020  1.534
 E21  C15  C13  single  1.523  0.020  1.523
 E21  C12  C13  single  1.531  0.020  1.531
 E21  C12  C11  single  1.530  0.020  1.530
 E21  C36  O36  double  1.208  0.020  1.208
 E21  C36  O37  single  1.334  0.020  1.334
 E21  C16  O16  single  1.415  0.020  1.415
 E21  O37  C11  single  1.435  0.020  1.435
 E21  C13  O14  single  1.415  0.020  1.415
 E21  C11  C10  single  1.529  0.020  1.529
 E21  O14  C8   single  1.411  0.020  1.411
 E21  C10  C8   single  1.546  0.020  1.546
 E21  C10  C1A  single  1.525  0.020  1.525
 E21  C8   O9   single  1.401  0.020  1.401
 E21  C8   C7   single  1.526  0.020  1.526
 E21  O2   C2   single  1.426  0.020  1.426
 E21  O9   C4   single  1.423  0.020  1.423
 E21  C7   C6   single  1.527  0.020  1.527
 E21  C2   C1   single  1.521  0.020  1.521
 E21  C2   C3   single  1.523  0.020  1.523
 E21  C4   C3   single  1.519  0.020  1.519
 E21  C4   C5   single  1.529  0.020  1.529
 E21  C6   C5   single  1.532  0.020  1.532
 E21  C5   C51  single  1.526  0.020  1.526
 E21  C1A  H1   single  0.970  0.020  1.090
 E21  C1A  H2   single  0.970  0.020  1.090
 E21  C1A  H3   single  0.970  0.020  1.090
 E21  C10  H4   single  0.970  0.020  1.090
 E21  C11  H5   single  0.970  0.020  1.090
 E21  C12  H6   single  0.970  0.020  1.090
 E21  C1B  H7   single  0.970  0.020  1.090
 E21  C1B  H8   single  0.970  0.020  1.090
 E21  C1B  H9   single  0.970  0.020  1.090
 E21  C35  H10  single  0.930  0.020  1.080
 E21  C34  H11  single  0.930  0.020  1.080
 E21  C33  H12  single  0.970  0.020  1.090
 E21  C3B  H13  single  0.970  0.020  1.090
 E21  C3B  H14  single  0.970  0.020  1.090
 E21  C3B  H15  single  0.970  0.020  1.090
 E21  C32  H16  single  0.970  0.020  1.090
 E21  O32  H17  single  0.850  0.020  0.980
 E21  C31  H18  single  0.970  0.020  1.090
 E21  C3A  H19  single  0.970  0.020  1.090
 E21  C3A  H20  single  0.970  0.020  1.090
 E21  C3A  H21  single  0.970  0.020  1.090
 E21  C29  H22  single  0.970  0.020  1.090
 E21  C2D  H23  single  0.970  0.020  1.090
 E21  C2D  H24  single  0.970  0.020  1.090
 E21  C2D  H25  single  0.970  0.020  1.090
 E21  C28  H26  single  0.970  0.020  1.090
 E21  O28  H27  single  0.850  0.020  0.980
 E21  C27  H28  single  0.970  0.020  1.090
 E21  C2C  H29  single  0.970  0.020  1.090
 E21  C2C  H30  single  0.970  0.020  1.090
 E21  C2C  H31  single  0.970  0.020  1.090
 E21  C2B  H32  single  0.970  0.020  1.090
 E21  C2B  H33  single  0.970  0.020  1.090
 E21  C2B  H34  single  0.970  0.020  1.090
 E21  O25  H35  single  0.850  0.020  0.980
 E21  C24  H36  single  0.970  0.020  1.090
 E21  O24  H37  single  0.850  0.020  0.980
 E21  C23  H38  single  0.970  0.020  1.090
 E21  C2A  H39  single  0.970  0.020  1.090
 E21  C2A  H40  single  0.970  0.020  1.090
 E21  C2A  H41  single  0.970  0.020  1.090
 E21  C22  H42  single  0.970  0.020  1.090
 E21  C22  H43  single  0.970  0.020  1.090
 E21  C21  H44  single  0.930  0.020  1.080
 E21  C20  H45  single  0.930  0.020  1.080
 E21  C19  H46  single  0.930  0.020  1.080
 E21  C18  H47  single  0.930  0.020  1.080
 E21  C17  H48  single  0.970  0.020  1.090
 E21  C1C  H49  single  0.970  0.020  1.090
 E21  C1C  H50  single  0.970  0.020  1.090
 E21  C1D  H51  single  0.970  0.020  1.090
 E21  C1D  H52  single  0.970  0.020  1.090
 E21  C1D  H53  single  0.970  0.020  1.090
 E21  C16  H54  single  0.970  0.020  1.090
 E21  O16  H55  single  0.850  0.020  0.980
 E21  C15  H56  single  0.970  0.020  1.090
 E21  C15  H57  single  0.970  0.020  1.090
 E21  C13  H58  single  0.970  0.020  1.090
 E21  C7   H59  single  0.970  0.020  1.090
 E21  C7   H60  single  0.970  0.020  1.090
 E21  C6   H61  single  0.970  0.020  1.090
 E21  C6   H62  single  0.970  0.020  1.090
 E21  C5   H63  single  0.970  0.020  1.090
 E21  C51  H64  single  0.970  0.020  1.090
 E21  C51  H65  single  0.970  0.020  1.090
 E21  C51  H66  single  0.970  0.020  1.090
 E21  C4   H67  single  0.970  0.020  1.090
 E21  C3   H68  single  0.970  0.020  1.090
 E21  C3   H69  single  0.970  0.020  1.090
 E21  C2   H70  single  0.970  0.020  1.090
 E21  C1   H71  single  0.970  0.020  1.090
 E21  C1   H72  single  0.970  0.020  1.090
 E21  C1   H73  single  0.970  0.020  1.090
 E21  O2   H74  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
 E21  H3   C1A  H2   106.63  3.000
 E21  H3   C1A  H1   107.94  3.000
 E21  H2   C1A  H1   107.96  3.000
 E21  H3   C1A  C10  111.71  3.000
 E21  H2   C1A  C10  110.60  3.000
 E21  H1   C1A  C10  111.78  3.000
 E21  H4   C10  C8   106.47  3.000
 E21  H4   C10  C11  109.08  3.000
 E21  C8   C10  C11  107.84  3.000
 E21  H4   C10  C1A  108.35  3.000
 E21  C8   C10  C1A  113.43  3.000
 E21  C11  C10  C1A  111.49  3.000
 E21  H5   C11  O37  108.56  3.000
 E21  H5   C11  C12  108.84  3.000
 E21  O37  C11  C12  106.70  3.000
 E21  H5   C11  C10  108.67  3.000
 E21  O37  C11  C10  111.61  3.000
 E21  C12  C11  C10  112.36  3.000
 E21  H6   C12  C13  107.98  3.000
 E21  H6   C12  C1B  108.61  3.000
 E21  C13  C12  C1B  113.32  3.000
 E21  H6   C12  C11  106.87  3.000
 E21  C13  C12  C11  106.34  3.000
 E21  C1B  C12  C11  113.40  3.000
 E21  H9   C1B  H8   106.43  3.000
 E21  H9   C1B  H7   107.48  3.000
 E21  H8   C1B  H7   107.95  3.000
 E21  H9   C1B  C12  110.96  3.000
 E21  H8   C1B  C12  111.44  3.000
 E21  H7   C1B  C12  112.32  3.000
 E21  C36  O37  C11  120.36  3.000
 E21  C35  C36  O36  125.43  3.000
 E21  O36  C36  O37  124.06  3.000
 E21  C35  C36  O37  110.41  3.000
 E21  H10  C35  C34  121.73  3.000
 E21  H10  C35  C36  116.63  3.000
 E21  C34  C35  C36  121.22  3.000
 E21  H11  C34  C33  115.59  3.000
 E21  H11  C34  C35  118.80  3.000
 E21  C33  C34  C35  125.49  3.000
 E21  H12  C33  C32  105.36  3.000
 E21  H12  C33  C3B  107.62  3.000
 E21  C32  C33  C3B  111.13  3.000
 E21  H12  C33  C34  107.59  3.000
 E21  C3B  C33  C34  114.55  3.000
 E21  C32  C33  C34  110.08  3.000
 E21  H15  C3B  H14  107.64  3.000
 E21  H15  C3B  H13  107.52  3.000
 E21  H14  C3B  H13  107.54  3.000
 E21  H15  C3B  C33  112.44  3.000
 E21  H14  C3B  C33  110.27  3.000
 E21  H13  C3B  C33  111.23  3.000
 E21  H16  C32  C31  108.65  3.000
 E21  H16  C32  O32  110.06  3.000
 E21  C31  C32  O32  108.82  3.000
 E21  H16  C32  C33  105.18  3.000
 E21  O32  C32  C33  111.54  3.000
 E21  C31  C32  C33  112.51  3.000
 E21  H17  O32  C32  108.21  3.000
 E21  H18  C31  C30  108.04  3.000
 E21  H18  C31  C3A  107.92  3.000
 E21  C30  C31  C3A  107.12  3.000
 E21  H18  C31  C32  107.96  3.000
 E21  C3A  C31  C32  113.71  3.000
 E21  C30  C31  C32  111.88  3.000
 E21  H21  C3A  H20  107.69  3.000
 E21  H21  C3A  H19  108.26  3.000
 E21  H20  C3A  H19  106.73  3.000
 E21  H21  C3A  C31  111.57  3.000
 E21  H20  C3A  C31  110.76  3.000
 E21  H19  C3A  C31  111.62  3.000
 E21  C29  C30  O30  122.07  3.000
 E21  O30  C30  C31  120.06  3.000
 E21  C29  C30  C31  117.86  3.000
 E21  H22  C29  C28  106.46  3.000
 E21  H22  C29  C2D  106.14  3.000
 E21  C28  C29  C2D  116.83  3.000
 E21  H22  C29  C30  102.96  3.000
 E21  C28  C29  C30  110.73  3.000
 E21  C2D  C29  C30  112.47  3.000
 E21  H25  C2D  H24  107.75  3.000
 E21  H25  C2D  H23  108.41  3.000
 E21  H24  C2D  H23  106.37  3.000
 E21  H25  C2D  C29  112.22  3.000
 E21  H24  C2D  C29  110.56  3.000
 E21  H23  C2D  C29  111.29  3.000
 E21  H26  C28  C27  103.46  3.000
 E21  H26  C28  O28  109.59  3.000
 E21  C27  C28  O28  108.70  3.000
 E21  H26  C28  C29  104.63  3.000
 E21  O28  C28  C29  113.32  3.000
 E21  C27  C28  C29  116.44  3.000
 E21  H27  O28  C28  106.38  3.000
 E21  H28  C27  C26  104.53  3.000
 E21  H28  C27  C2C  105.87  3.000
 E21  C26  C27  C2C  113.81  3.000
 E21  H28  C27  C28  104.93  3.000
 E21  C2C  C27  C28  111.07  3.000
 E21  C26  C27  C28  115.50  3.000
 E21  H31  C2C  H30  107.68  3.000
 E21  H31  C2C  H29  108.04  3.000
 E21  H30  C2C  H29  107.96  3.000
 E21  H31  C2C  C27  112.53  3.000
 E21  H30  C2C  C27  111.32  3.000
 E21  H29  C2C  C27  109.16  3.000
 E21  C25  C26  O26  117.11  3.000
 E21  O26  C26  C27  123.26  3.000
 E21  C25  C26  C27  119.50  3.000
 E21  C24  C25  O25  109.12  3.000
 E21  C24  C25  C2B  111.52  3.000
 E21  O25  C25  C2B  110.38  3.000
 E21  C24  C25  C26  105.09  3.000
 E21  O25  C25  C26  113.39  3.000
 E21  C2B  C25  C26  107.25  3.000
 E21  H34  C2B  H33  107.49  3.000
 E21  H34  C2B  H32  108.36  3.000
 E21  H33  C2B  H32  107.37  3.000
 E21  H34  C2B  C25  111.91  3.000
 E21  H33  C2B  C25  110.63  3.000
 E21  H32  C2B  C25  110.91  3.000
 E21  H35  O25  C25  109.12  3.000
 E21  H36  C24  C23  106.71  3.000
 E21  H36  C24  O24  109.71  3.000
 E21  C23  C24  O24  112.93  3.000
 E21  H36  C24  C25  104.37  3.000
 E21  O24  C24  C25  106.16  3.000
 E21  C23  C24  C25  116.54  3.000
 E21  H37  O24  C24  107.66  3.000
 E21  H38  C23  C22  105.54  3.000
 E21  H38  C23  C2A  107.82  3.000
 E21  C22  C23  C2A  111.42  3.000
 E21  H38  C23  C24  107.98  3.000
 E21  C22  C23  C24  109.43  3.000
 E21  C2A  C23  C24  114.21  3.000
 E21  H41  C2A  H40  107.94  3.000
 E21  H41  C2A  H39  107.35  3.000
 E21  H40  C2A  H39  107.76  3.000
 E21  H41  C2A  C23  109.81  3.000
 E21  H40  C2A  C23  111.60  3.000
 E21  H39  C2A  C23  112.20  3.000
 E21  H43  C22  H42  106.88  3.000
 E21  H43  C22  C21  109.48  3.000
 E21  H42  C22  C21  109.91  3.000
 E21  H43  C22  C23  108.47  3.000
 E21  H42  C22  C23  108.48  3.000
 E21  C21  C22  C23  113.40  3.000
 E21  H44  C21  C20  118.66  3.000
 E21  H44  C21  C22  117.21  3.000
 E21  C20  C21  C22  123.98  3.000
 E21  H45  C20  C19  116.30  3.000
 E21  H45  C20  C21  119.02  3.000
 E21  C19  C20  C21  124.50  3.000
 E21  H46  C19  C18  120.20  3.000
 E21  H46  C19  C20  117.00  3.000
 E21  C18  C19  C20  122.62  3.000
 E21  H47  C18  C17  117.69  3.000
 E21  H47  C18  C19  117.79  3.000
 E21  C17  C18  C19  124.33  3.000
 E21  H48  C17  C16  107.93  3.000
 E21  H48  C17  C1C  106.99  3.000
 E21  C16  C17  C1C  112.24  3.000
 E21  H48  C17  C18  108.99  3.000
 E21  C16  C17  C18  110.86  3.000
 E21  C1C  C17  C18  109.70  3.000
 E21  H50  C1C  H49  105.43  3.000
 E21  H50  C1C  C1D  109.59  3.000
 E21  H49  C1C  C1D  108.68  3.000
 E21  H50  C1C  C17  109.55  3.000
 E21  H49  C1C  C17  107.81  3.000
 E21  C1D  C1C  C17  115.30  3.000
 E21  H53  C1D  H52  107.54  3.000
 E21  H53  C1D  H51  107.22  3.000
 E21  H52  C1D  H51  107.30  3.000
 E21  H53  C1D  C1C  110.38  3.000
 E21  H52  C1D  C1C  111.40  3.000
 E21  H51  C1D  C1C  112.76  3.000
 E21  H54  C16  C15  109.08  3.000
 E21  H54  C16  O16  108.98  3.000
 E21  C15  C16  O16  110.50  3.000
 E21  H54  C16  C17  107.12  3.000
 E21  O16  C16  C17  107.59  3.000
 E21  C15  C16  C17  113.44  3.000
 E21  H55  O16  C16  108.85  3.000
 E21  H57  C15  H56  105.74  3.000
 E21  H57  C15  C13  109.20  3.000
 E21  H56  C15  C13  110.44  3.000
 E21  H57  C15  C16  107.72  3.000
 E21  H56  C15  C16  111.90  3.000
 E21  C13  C15  C16  111.60  3.000
 E21  H58  C13  O14  109.46  3.000
 E21  H58  C13  C15  107.83  3.000
 E21  O14  C13  C15  108.22  3.000
 E21  H58  C13  C12  107.33  3.000
 E21  O14  C13  C12  109.28  3.000
 E21  C15  C13  C12  114.63  3.000
 E21  C8   O14  C13  115.54  3.000
 E21  C7   C8   O9   110.92  3.000
 E21  C7   C8   O14  105.05  3.000
 E21  O9   C8   O14  110.77  3.000
 E21  C7   C8   C10  113.82  3.000
 E21  O9   C8   C10  106.00  3.000
 E21  O14  C8   C10  110.38  3.000
 E21  C4   O9   C8   116.34  3.000
 E21  H60  C7   H59  106.38  3.000
 E21  H60  C7   C6   110.60  3.000
 E21  H59  C7   C6   109.68  3.000
 E21  H60  C7   C8   109.37  3.000
 E21  H59  C7   C8   109.64  3.000
 E21  C6   C7   C8   111.06  3.000
 E21  H62  C6   H61  106.53  3.000
 E21  H62  C6   C5   109.05  3.000
 E21  H61  C6   C5   110.16  3.000
 E21  H62  C6   C7   109.76  3.000
 E21  H61  C6   C7   109.57  3.000
 E21  C5   C6   C7   111.63  3.000
 E21  H63  C5   C4   107.20  3.000
 E21  H63  C5   C51  108.25  3.000
 E21  C4   C5   C51  113.31  3.000
 E21  H63  C5   C6   108.16  3.000
 E21  C51  C5   C6   112.08  3.000
 E21  C4   C5   C6   107.61  3.000
 E21  H66  C51  H65  107.48  3.000
 E21  H66  C51  H64  107.67  3.000
 E21  H65  C51  H64  107.12  3.000
 E21  H66  C51  C5   112.19  3.000
 E21  H65  C51  C5   111.74  3.000
 E21  H64  C51  C5   110.40  3.000
 E21  H67  C4   C3   108.49  3.000
 E21  H67  C4   C5   107.33  3.000
 E21  C3   C4   C5   114.44  3.000
 E21  H67  C4   O9   109.74  3.000
 E21  C5   C4   O9   110.03  3.000
 E21  C3   C4   O9   106.77  3.000
 E21  H69  C3   H68  106.58  3.000
 E21  H69  C3   C2   108.99  3.000
 E21  H68  C3   C2   107.81  3.000
 E21  H69  C3   C4   108.62  3.000
 E21  H68  C3   C4   109.39  3.000
 E21  C2   C3   C4   115.13  3.000
 E21  H70  C2   O2   109.69  3.000
 E21  H70  C2   C1   108.30  3.000
 E21  O2   C2   C1   110.64  3.000
 E21  H70  C2   C3   108.79  3.000
 E21  C1   C2   C3   110.76  3.000
 E21  O2   C2   C3   108.64  3.000
 E21  H73  C1   H72  108.12  3.000
 E21  H73  C1   H71  108.16  3.000
 E21  H72  C1   H71  107.27  3.000
 E21  H73  C1   C2   111.26  3.000
 E21  H72  C1   C2   110.55  3.000
 E21  H71  C1   C2   111.32  3.000
 E21  H74  O2   C2   107.48  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
 E21  Var_01  C33  C34  C35  C36   166.77   0.0  0
 E21  Var_02  C19  C20  C21  C22   171.38   0.0  0
 E21  Var_03  C17  C18  C19  C20   171.45   0.0  0
 E21  Var_04  C35  C36  O37  C11   149.09  30.0  1
 E21  Var_05  C34  C35  C36  O37  -176.81  30.0  1
 E21  Var_06  C20  C21  C22  C23   -96.45  30.0  1
 E21  Var_07  C18  C19  C20  C21  -160.56  30.0  1
 E21  Var_08  C5   C6   C7   C8     51.50  30.0  1
 E21  Var_09  H10  C35  C34  C33    -5.58   0.0  0
 E21  Var_10  H44  C21  C20  C19    -4.11   0.0  0
 E21  Var_11  H46  C19  C18  C17    -3.34   0.0  0
 E21  Var_12  H51  C1D  C1C  C17   -58.62  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
 E21  chir_01  C10  C11  C8   C1A  negativ
 E21  chir_02  C11  O37  C10  C12  negativ
 E21  chir_03  C12  C11  C13  C1B  negativ
 E21  chir_04  C33  C32  C34  C3B  positiv
 E21  chir_05  C32  O32  C33  C31  positiv
 E21  chir_06  C31  C32  C3A  C30  positiv
 E21  chir_07  C29  C2D  C30  C28  negativ
 E21  chir_08  C28  O28  C29  C27  positiv
 E21  chir_09  C27  C26  C28  C2C  positiv
 E21  chir_10  C25  C2B  C24  C26  negativ
 E21  chir_11  C24  O24  C25  C23  positiv
 E21  chir_12  C23  C24  C22  C2A  negativ
 E21  chir_13  C17  C18  C1C  C16  positiv
 E21  chir_14  C16  O16  C17  C15  negativ
 E21  chir_15  C13  O14  C12  C15  positiv
 E21  chir_16  C8   O14  C7   C10  positiv
 E21  chir_17  C5   C4   C6   C51  positiv
 E21  chir_18  C4   O9   C3   C5   negativ
 E21  chir_19  C2   O2   C1   C3   positiv

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
 E21  plan-1  C31  0.020
 E21  plan-1  C30  0.020
 E21  plan-1  O30  0.020
 E21  plan-1  C29  0.020
 E21  plan-2  C27  0.020
 E21  plan-2  C26  0.020
 E21  plan-2  O26  0.020
 E21  plan-2  C25  0.020
 E21  plan-3  C22  0.020
 E21  plan-3  C21  0.020
 E21  plan-3  C20  0.020
 E21  plan-3  C19  0.020
 E21  plan-3  H44  0.020
 E21  plan-3  H45  0.020
 E21  plan-4  C20  0.020
 E21  plan-4  C19  0.020
 E21  plan-4  C18  0.020
 E21  plan-4  C17  0.020
 E21  plan-4  H46  0.020
 E21  plan-4  H47  0.020
 E21  plan-5  C36  0.020
 E21  plan-5  C35  0.020
 E21  plan-5  C34  0.020
 E21  plan-5  C33  0.020
 E21  plan-5  H10  0.020
 E21  plan-5  H11  0.020
 E21  plan-6  O37  0.020
 E21  plan-6  C36  0.020
 E21  plan-6  O36  0.020
 E21  plan-6  C35  0.020

