# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 30 07:33:47 2020
#   Inital geometry file: a 279 line input string
#   Ligand name: (10S,11R,14S,16S,20S,21R,24E)-14,16-dihydroxy-20-{(2S,3S,7R,8R,10E)-11-[(hydroxymethyl)(methyl)amino]-2,8-dimethoxy-3,7-dimethyl-6-oxoundec-10-en-1-yl}-10-methoxy-11,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1~2,5~.1~6,9~]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaene-12,18-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@H](C/C=C/N(C)CO)[C@@H](C)C(=O)CC[C@H](C)[C@H](C[C@@H]1OC(=O)C[C@@H](O)C[C@H](O)CC(=O)[C@H](C)[C@H](OC)c2coc(n2)c3coc(n3)c4coc(/C=C/CC[C@H]1C)n4)OC
#
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
 JAS  JAS  (10S,11R,14S,16S,20S,21R,24E)-14,16-dihydroxy-20-{(2S,3S,7R,8R,10E)-11-[(hydroxymethyl)(methyl)amino]-2,8-dimethoxy-3,7-dimethyl-6-oxoundec-10-en-1-yl}-10-methoxy-11,21-dimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1~2,5~.1~6,9~]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaene-12,18-dione  ligand  125  61  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_JAS
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
 JAS  O13   O  OH1   0  -0.703  12.5818   6.4826   4.4421
 JAS  C40   C  CH2   0  -0.072  12.8223   5.6872   5.5769
 JAS  N4    N  NT    0  -0.451  12.8271   4.2752   5.3444
 JAS  C41   C  CH3   0  -0.520  13.9480   3.7521   4.5944
 JAS  C35   C  C1    0   0.005  11.6455   3.5651   5.2659
 JAS  C34   C  C1    0  -0.312  10.3825   3.9961   5.3740
 JAS  C33   C  CH2   0  -0.545   9.2297   3.0379   5.3976
 JAS  C32   C  CH1   0   0.115   8.3051   3.1311   4.1763
 JAS  O12   O  O2    0  -0.476   7.7264   4.4115   4.0487
 JAS  C42   C  CH3   0  -0.404   6.7181   4.6957   4.9798
 JAS  C31   C  CH1   0  -0.403   9.0389   2.8616   2.8653
 JAS  C39   C  CH3   0  -0.666   9.5254   1.4158   2.7533
 JAS  C30   C  C     0   0.453   8.1360   3.1556   1.6780
 JAS  O11   O  O     0  -0.413   7.0338   2.6602   1.5898
 JAS  C29   C  CH2   0  -0.569   8.7147   4.0363   0.6005
 JAS  C28   C  CH2   0  -0.421   8.9172   5.4694   1.1006
 JAS  C27   C  CH1   0  -0.278   9.5551   6.3988   0.0643
 JAS  C38   C  CH3   0  -0.683  10.9223   5.9110  -0.4067
 JAS  C26   C  CH1   0   0.096   9.6482   7.8471   0.5925
 JAS  O10   O  O2    0  -0.475   8.4025   8.3378   1.0255
 JAS  C43   C  CH3   0  -0.404   7.4605   8.5193   0.0019
 JAS  C25   C  CH2   0  -0.526  10.6544   7.9586   1.7398
 JAS  C24   C  CH1   0   0.050  10.5840   9.1908   2.6344
 JAS  O2    O  O2    0  -0.447   9.3656   9.2126   3.3991
 JAS  C1    C  C     0   0.641   9.2097   8.4417   4.4508
 JAS  O1    O  O     0  -0.466  10.0569   7.6930   4.8860
 JAS  C2    C  CH2   0  -0.615   7.8296   8.5731   5.0358
 JAS  C3    C  CH1   0   0.014   7.7761   8.2168   6.5148
 JAS  O3    O  OH1   0  -0.675   8.4905   9.1422   7.3068
 JAS  C4    C  CH2   0  -0.489   6.3395   8.0161   6.9681
 JAS  C5    C  CH1   0   0.070   6.1941   7.4736   8.3916
 JAS  O4    O  OH1   0  -0.671   7.0390   6.3646   8.6279
 JAS  C6    C  CH2   0  -0.586   4.7618   7.0178   8.5947
 JAS  C23   C  CH1   0  -0.290  10.6773  10.5406   1.9202
 JAS  C37   C  CH3   0  -0.672  12.0702  10.7147   1.3195
 JAS  C22   C  CH2   0  -0.434  10.3182  11.7107   2.8465
 JAS  C21   C  CH2   0  -0.525  11.1281  11.7939   4.1604
 JAS  C20   C  C1    0  -0.144  10.2471  11.9414   5.3521
 JAS  C19   C  C1    0  -0.384  10.3089  12.9539   6.2170
 JAS  C18   C  CR5   0   0.533   9.4353  13.0861   7.3616
 JAS  O9    O  O     0  -0.400   9.6536  14.1525   8.1532
 JAS  C17   C  CR15  0  -0.010   8.7340  14.0891   9.1292
 JAS  N3    N  N     0  -0.457   8.4474  12.3528   7.7662
 JAS  C16   C  CR5   0   0.063   7.9861  12.9835   8.8976
 JAS  C15   C  CR5   0   0.439   6.8590  12.5271   9.6732
 JAS  N2    N  N     0  -0.401   6.0640  11.5343   9.4732
 JAS  O8    O  O     0  -0.401   6.5582  13.2520  10.7634
 JAS  C14   C  CR15  0   0.002   5.4707  12.6671  11.2981
 JAS  C13   C  CR5   0   0.065   5.1596  11.6104  10.5108
 JAS  C12   C  CR5   0   0.414   4.0658  10.6832  10.6692
 JAS  N1    N  N     0  -0.405   3.7675   9.6609   9.9480
 JAS  O7    O  O     0  -0.412   3.2270  10.8840  11.6948
 JAS  C11   C  CR15  0  -0.061   2.3116   9.8875  11.6027
 JAS  C10   C  CR5   0   0.114   2.6388   9.1297  10.5364
 JAS  C9    C  CH1   0  -0.028   1.9998   7.8816  10.0140
 JAS  O6    O  O2    0  -0.473   1.7592   7.9654   8.6352
 JAS  C44   C  CH3   0  -0.402   0.7734   8.9074   8.2839
 JAS  C8    C  CH1   0  -0.376   2.8633   6.6436  10.3222
 JAS  C36   C  CH3   0  -0.671   2.3173   5.3848   9.6484
 JAS  C7    C  C     0   0.422   4.3458   6.8416  10.0301
 JAS  O5    O  O     0  -0.402   5.1465   6.8362  10.9385
 JAS  H401  H  HCH2  0   0.221  13.8155   5.9485   5.9518
 JAS  H402  H  HCH2  0   0.220  12.0992   5.8976   6.3711
 JAS  H411  H  HCH3  0   0.233  14.8760   4.1855   4.9679
 JAS  H412  H  HCH3  0   0.219  13.8855   3.9581   3.5209
 JAS  H413  H  HCH3  0   0.238  14.0116   2.6711   4.7241
 JAS  H35   H  H     0   0.236  11.8106   2.4971   5.1380
 JAS  H34   H  H     0   0.237  10.1467   5.0518   5.4487
 JAS  H331  H  HCH2  0   0.242   9.5933   2.0104   5.4817
 JAS  H332  H  HCH2  0   0.239   8.6233   3.1930   6.2967
 JAS  H32   H  HCH1  0   0.203   7.5111   2.3760   4.2936
 JAS  H421  H  HCH3  0   0.227   6.2120   5.6035   4.6498
 JAS  H422  H  HCH3  0   0.203   7.0986   4.8720   5.9930
 JAS  H423  H  HCH3  0   0.204   5.9706   3.8946   5.0356
 JAS  H31   H  HCH1  0   0.257   9.9125   3.5182   2.8253
 JAS  H391  H  HCH3  0   0.231   8.7050   0.7091   2.8850
 JAS  H392  H  HCH3  0   0.243   9.9790   1.2272   1.7791
 JAS  H393  H  HCH3  0   0.242  10.2832   1.1997   3.5050
 JAS  H291  H  HCH2  0   0.254   9.6803   3.6072   0.3116
 JAS  H292  H  HCH2  0   0.248   8.0663   4.0216  -0.2783
 JAS  H281  H  HCH2  0   0.246   7.9544   5.8753   1.4170
 JAS  H282  H  HCH2  0   0.229   9.5349   5.4404   2.0006
 JAS  H27   H  HCH1  0   0.235   8.9018   6.4161  -0.8164
 JAS  H381  H  HCH3  0   0.222  11.5897   5.6920   0.4293
 JAS  H382  H  HCH3  0   0.241  10.8403   5.0036  -1.0051
 JAS  H383  H  HCH3  0   0.235  11.4105   6.6604  -1.0337
 JAS  H26   H  HCH1  0   0.207  10.0066   8.4730  -0.2437
 JAS  H431  H  HCH3  0   0.201   7.8744   9.0824  -0.8443
 JAS  H432  H  HCH3  0   0.233   6.6301   9.0905   0.4156
 JAS  H433  H  HCH3  0   0.204   7.0610   7.5763  -0.3868
 JAS  H251  H  HCH2  0   0.249  10.6041   7.0774   2.3799
 JAS  H252  H  HCH2  0   0.264  11.6592   7.9324   1.3127
 JAS  H24   H  HCH1  0   0.239  11.4246   9.1098   3.3335
 JAS  H21   H  HCH2  0   0.271   7.4290   9.5724   4.8468
 JAS  H22   H  HCH2  0   0.288   7.1919   7.8868   4.4671
 JAS  H3    H  HCH1  0   0.235   8.3024   7.2670   6.6379
 JAS  H41   H  HCH2  0   0.227   5.8605   7.3200   6.2726
 JAS  H42   H  HCH2  0   0.236   5.7766   8.9538   6.8977
 JAS  H5    H  HCH1  0   0.218   6.4087   8.2840   9.0981
 JAS  HO4   H  HOH1  0   0.449   7.9237   6.6878   8.8199
 JAS  H61   H  HCH2  0   0.267   4.6011   6.0672   8.0704
 JAS  H62   H  HCH2  0   0.282   4.0777   7.7220   8.1218
 JAS  H23   H  HCH1  0   0.253   9.9503  10.5576   1.1021
 JAS  H371  H  HCH3  0   0.236  12.2882   9.9584   0.5652
 JAS  H372  H  HCH3  0   0.239  12.1540  11.6875   0.8339
 JAS  H373  H  HCH3  0   0.226  12.8507  10.6546   2.0813
 JAS  H221  H  HCH2  0   0.247   9.2512  11.6737   3.0721
 JAS  H222  H  HCH2  0   0.246  10.4583  12.6371   2.2860
 JAS  H211  H  HCH2  0   0.264  11.8444  12.6158   4.1205
 JAS  H212  H  HCH2  0   0.252  11.7285  10.8893   4.3008
 JAS  H20   H  H     0   0.250   9.5077  11.1625   5.5119
 JAS  H19   H  H     0   0.283  11.0396  13.7441   6.0862
 JAS  H17   H  HCR5  0   0.319   8.7317  14.8634   9.8777
 JAS  H14   H  HCR5  0   0.318   5.0544  13.0956  12.1941
 JAS  H11   H  HCR5  0   0.305   1.5267   9.8553  12.3394
 JAS  H9    H  HCH1  0   0.244   1.0498   7.7335  10.5512
 JAS  H441  H  HCH3  0   0.240   0.6343   8.8490   7.2056
 JAS  H442  H  HCH3  0   0.213   1.0604   9.9323   8.5404
 JAS  H443  H  HCH3  0   0.209  -0.1837   8.6911   8.7719
 JAS  H8    H  HCH1  0   0.270   2.7915   6.5096  11.4052
 JAS  H361  H  HCH3  0   0.244   2.8503   4.5024  10.0030
 JAS  H362  H  HCH3  0   0.244   1.2630   5.2537   9.8954
 JAS  H363  H  HCH3  0   0.240   2.4049   5.4177   8.5641
 JAS  HO1   H  HOH1  0   0.470  11.6654   6.7870   4.4550
 JAS  HO2   H  HOH1  0   0.442   8.0236   9.9875   7.3478

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
 JAS  O13  C40   single    1.406  0.020  1.406
 JAS  C40  N4    single    1.431  0.020  1.431
 JAS  C40  H401  single    0.970  0.020  1.090
 JAS  C40  H402  single    0.970  0.020  1.090
 JAS  N4   C41   single    1.447  0.020  1.447
 JAS  N4   C35   single    1.381  0.020  1.381
 JAS  C41  H411  single    0.970  0.020  1.090
 JAS  C41  H412  single    0.970  0.020  1.090
 JAS  C41  H413  single    0.970  0.020  1.090
 JAS  C35  C34   double    1.339  0.020  1.339
 JAS  C35  H35   single    0.930  0.020  1.080
 JAS  C34  C33   single    1.499  0.020  1.499
 JAS  C34  H34   single    0.930  0.020  1.080
 JAS  C33  C32   single    1.535  0.020  1.535
 JAS  C33  H331  single    0.970  0.020  1.090
 JAS  C33  H332  single    0.970  0.020  1.090
 JAS  C32  O12   single    1.411  0.020  1.411
 JAS  C32  C31   single    1.526  0.020  1.526
 JAS  C32  H32   single    0.970  0.020  1.090
 JAS  O12  C42   single    1.402  0.020  1.402
 JAS  C42  H421  single    0.970  0.020  1.090
 JAS  C42  H422  single    0.970  0.020  1.090
 JAS  C42  H423  single    0.970  0.020  1.090
 JAS  C31  C39   single    1.530  0.020  1.530
 JAS  C31  C30   single    1.520  0.020  1.520
 JAS  C31  H31   single    0.970  0.020  1.090
 JAS  C39  H391  single    0.970  0.020  1.090
 JAS  C39  H392  single    0.970  0.020  1.090
 JAS  C39  H393  single    0.970  0.020  1.090
 JAS  C30  O11   double    1.212  0.020  1.212
 JAS  C30  C29   single    1.507  0.020  1.507
 JAS  C29  C28   single    1.531  0.020  1.531
 JAS  C29  H291  single    0.970  0.020  1.090
 JAS  C29  H292  single    0.970  0.020  1.090
 JAS  C28  C27   single    1.531  0.020  1.531
 JAS  C28  H281  single    0.970  0.020  1.090
 JAS  C28  H282  single    0.970  0.020  1.090
 JAS  C27  C38   single    1.526  0.020  1.526
 JAS  C27  C26   single    1.544  0.020  1.544
 JAS  C27  H27   single    0.970  0.020  1.090
 JAS  C38  H381  single    0.970  0.020  1.090
 JAS  C38  H382  single    0.970  0.020  1.090
 JAS  C38  H383  single    0.970  0.020  1.090
 JAS  C26  O10   single    1.407  0.020  1.407
 JAS  C26  C25   single    1.530  0.020  1.530
 JAS  C26  H26   single    0.970  0.020  1.090
 JAS  O10  C43   single    1.403  0.020  1.403
 JAS  C43  H431  single    0.970  0.020  1.090
 JAS  C43  H432  single    0.970  0.020  1.090
 JAS  C43  H433  single    0.970  0.020  1.090
 JAS  C25  C24   single    1.524  0.020  1.524
 JAS  C25  H251  single    0.970  0.020  1.090
 JAS  C25  H252  single    0.970  0.020  1.090
 JAS  C24  O2    single    1.439  0.020  1.439
 JAS  C24  C23   single    1.530  0.020  1.530
 JAS  C24  H24   single    0.970  0.020  1.090
 JAS  O2   C1    single    1.313  0.020  1.313
 JAS  C1   O1    double    1.211  0.020  1.211
 JAS  C1   C2    single    1.505  0.020  1.505
 JAS  C2   C3    single    1.522  0.020  1.522
 JAS  C2   H21   single    0.970  0.020  1.090
 JAS  C2   H22   single    0.970  0.020  1.090
 JAS  C3   O3    single    1.412  0.020  1.412
 JAS  C3   C4    single    1.520  0.020  1.520
 JAS  C3   H3    single    0.970  0.020  1.090
 JAS  C4   C5    single    1.530  0.020  1.530
 JAS  C4   H41   single    0.970  0.020  1.090
 JAS  C4   H42   single    0.970  0.020  1.090
 JAS  C5   O4    single    1.414  0.020  1.414
 JAS  C5   C6    single    1.517  0.020  1.517
 JAS  C5   H5    single    0.970  0.020  1.090
 JAS  O4   HO4   single    0.850  0.020  0.980
 JAS  C6   C7    single    1.505  0.020  1.505
 JAS  C6   H61   single    0.970  0.020  1.090
 JAS  C6   H62   single    0.970  0.020  1.090
 JAS  C23  C37   single    1.527  0.020  1.527
 JAS  C23  C22   single    1.535  0.020  1.535
 JAS  C23  H23   single    0.970  0.020  1.090
 JAS  C37  H371  single    0.970  0.020  1.090
 JAS  C37  H372  single    0.970  0.020  1.090
 JAS  C37  H373  single    0.970  0.020  1.090
 JAS  C22  C21   single    1.546  0.020  1.546
 JAS  C22  H221  single    0.970  0.020  1.090
 JAS  C22  H222  single    0.970  0.020  1.090
 JAS  C21  C20   single    1.489  0.020  1.489
 JAS  C21  H211  single    0.970  0.020  1.090
 JAS  C21  H212  single    0.970  0.020  1.090
 JAS  C20  C19   double    1.333  0.020  1.333
 JAS  C20  H20   single    0.930  0.020  1.080
 JAS  C19  C18   single    1.446  0.020  1.446
 JAS  C19  H19   single    0.930  0.020  1.080
 JAS  C18  O9    aromatic  1.346  0.020  1.346
 JAS  C18  N3    aromatic  1.295  0.020  1.295
 JAS  O9   C17   aromatic  1.343  0.020  1.343
 JAS  C17  C16   aromatic  1.355  0.020  1.355
 JAS  C17  H17   single    0.930  0.020  1.080
 JAS  N3   C16   aromatic  1.375  0.020  1.375
 JAS  C16  C15   aromatic  1.442  0.020  1.442
 JAS  C15  N2    aromatic  1.288  0.020  1.288
 JAS  C15  O8    aromatic  1.343  0.020  1.343
 JAS  N2   C13   aromatic  1.378  0.020  1.378
 JAS  O8   C14   aromatic  1.346  0.020  1.346
 JAS  C14  C13   aromatic  1.354  0.020  1.354
 JAS  C14  H14   single    0.930  0.020  1.080
 JAS  C13  C12   aromatic  1.443  0.020  1.443
 JAS  C12  N1    aromatic  1.286  0.020  1.286
 JAS  C12  O7    aromatic  1.340  0.020  1.340
 JAS  N1   C10   aromatic  1.379  0.020  1.379
 JAS  O7   C11   aromatic  1.356  0.020  1.356
 JAS  C11  C10   aromatic  1.348  0.020  1.348
 JAS  C11  H11   single    0.930  0.020  1.080
 JAS  C10  C9    single    1.496  0.020  1.496
 JAS  C9   O6    single    1.402  0.020  1.402
 JAS  C9   C8    single    1.541  0.020  1.541
 JAS  C9   H9    single    0.970  0.020  1.090
 JAS  O6   C44   single    1.408  0.020  1.408
 JAS  C44  H441  single    0.970  0.020  1.090
 JAS  C44  H442  single    0.970  0.020  1.090
 JAS  C44  H443  single    0.970  0.020  1.090
 JAS  C8   C36   single    1.529  0.020  1.529
 JAS  C8   C7    single    1.524  0.020  1.524
 JAS  C8   H8    single    0.970  0.020  1.090
 JAS  C36  H361  single    0.970  0.020  1.090
 JAS  C36  H362  single    0.970  0.020  1.090
 JAS  C36  H363  single    0.970  0.020  1.090
 JAS  C7   O5    double    1.211  0.020  1.211
 JAS  HO1  O13   single    0.850  0.020  0.980
 JAS  HO2  O3    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
 JAS  HO1   O13  C40   109.25  3.000
 JAS  H402  C40  H401  107.78  3.000
 JAS  H402  C40  N4    108.05  3.000
 JAS  H401  C40  N4    106.76  3.000
 JAS  H402  C40  O13   111.33  3.000
 JAS  H401  C40  O13   107.27  3.000
 JAS  N4    C40  O13   115.31  3.000
 JAS  C35   N4   C41   116.59  3.000
 JAS  C35   N4   C40   120.92  3.000
 JAS  C41   N4   C40   116.34  3.000
 JAS  H413  C41  H412  107.84  3.000
 JAS  H413  C41  H411  107.68  3.000
 JAS  H412  C41  H411  108.04  3.000
 JAS  H413  C41  N4    110.00  3.000
 JAS  H412  C41  N4    113.34  3.000
 JAS  H411  C41  N4    109.77  3.000
 JAS  H35   C35  C34   117.94  3.000
 JAS  H35   C35  N4    112.43  3.000
 JAS  C34   C35  N4    129.57  3.000
 JAS  H34   C34  C33   117.00  3.000
 JAS  H34   C34  C35   121.61  3.000
 JAS  C33   C34  C35   121.39  3.000
 JAS  H332  C33  H331  104.72  3.000
 JAS  H332  C33  C32   108.12  3.000
 JAS  H331  C33  C32   108.58  3.000
 JAS  H332  C33  C34   110.37  3.000
 JAS  H331  C33  C34   110.26  3.000
 JAS  C32   C33  C34   114.33  3.000
 JAS  H32   C32  C31   108.47  3.000
 JAS  H32   C32  O12   109.63  3.000
 JAS  C31   C32  O12   106.24  3.000
 JAS  H32   C32  C33   107.93  3.000
 JAS  C31   C32  C33   112.53  3.000
 JAS  O12   C32  C33   111.97  3.000
 JAS  C42   O12  C32   114.77  3.000
 JAS  H423  C42  H422  107.87  3.000
 JAS  H423  C42  H421  107.88  3.000
 JAS  H422  C42  H421  107.86  3.000
 JAS  H423  C42  O12   112.08  3.000
 JAS  H422  C42  O12   113.38  3.000
 JAS  H421  C42  O12   107.56  3.000
 JAS  H31   C31  C30   109.25  3.000
 JAS  H31   C31  C39   108.10  3.000
 JAS  C30   C31  C39   108.33  3.000
 JAS  H31   C31  C32   108.03  3.000
 JAS  C30   C31  C32   110.55  3.000
 JAS  C39   C31  C32   112.50  3.000
 JAS  H393  C39  H392  107.02  3.000
 JAS  H393  C39  H391  108.15  3.000
 JAS  H392  C39  H391  107.97  3.000
 JAS  H393  C39  C31   110.99  3.000
 JAS  H392  C39  C31   111.16  3.000
 JAS  H391  C39  C31   111.36  3.000
 JAS  C29   C30  O11   122.43  3.000
 JAS  C29   C30  C31   116.31  3.000
 JAS  O11   C30  C31   121.20  3.000
 JAS  H292  C29  H291  107.81  3.000
 JAS  H292  C29  C28   110.73  3.000
 JAS  H291  C29  C28   109.65  3.000
 JAS  H292  C29  C30   109.84  3.000
 JAS  H291  C29  C30   107.34  3.000
 JAS  C28   C29  C30   111.35  3.000
 JAS  H282  C28  H281  105.66  3.000
 JAS  H282  C28  C27   109.77  3.000
 JAS  H281  C28  C27   109.75  3.000
 JAS  H282  C28  C29   108.61  3.000
 JAS  H281  C28  C29   109.03  3.000
 JAS  C27   C28  C29   113.71  3.000
 JAS  H27   C27  C26   107.20  3.000
 JAS  H27   C27  C38   106.91  3.000
 JAS  C26   C27  C38   110.57  3.000
 JAS  H27   C27  C28   107.75  3.000
 JAS  C26   C27  C28   111.27  3.000
 JAS  C38   C27  C28   112.84  3.000
 JAS  H383  C38  H382  106.84  3.000
 JAS  H383  C38  H381  107.69  3.000
 JAS  H382  C38  H381  107.42  3.000
 JAS  H383  C38  C27   111.00  3.000
 JAS  H382  C38  C27   111.60  3.000
 JAS  H381  C38  C27   112.04  3.000
 JAS  H26   C26  C25   108.24  3.000
 JAS  H26   C26  O10   108.83  3.000
 JAS  C25   C26  O10   109.03  3.000
 JAS  H26   C26  C27   106.98  3.000
 JAS  C25   C26  C27   111.37  3.000
 JAS  O10   C26  C27   112.27  3.000
 JAS  C43   O10  C26   114.52  3.000
 JAS  H433  C43  H432  107.94  3.000
 JAS  H433  C43  H431  107.80  3.000
 JAS  H432  C43  H431  108.14  3.000
 JAS  H433  C43  O10   113.10  3.000
 JAS  H432  C43  O10   107.61  3.000
 JAS  H431  C43  O10   112.07  3.000
 JAS  H252  C25  H251  104.64  3.000
 JAS  H252  C25  C24   106.94  3.000
 JAS  H251  C25  C24   107.86  3.000
 JAS  H252  C25  C26   108.06  3.000
 JAS  H251  C25  C26   110.55  3.000
 JAS  C24   C25  C26   117.94  3.000
 JAS  H24   C24  C23   108.43  3.000
 JAS  H24   C24  O2    108.15  3.000
 JAS  C23   C24  O2    106.64  3.000
 JAS  H24   C24  C25   106.21  3.000
 JAS  C23   C24  C25   115.87  3.000
 JAS  O2    C24  C25   111.30  3.000
 JAS  C1    O2   C24   121.15  3.000
 JAS  C2    C1   O1    123.76  3.000
 JAS  C2    C1   O2    111.65  3.000
 JAS  O1    C1   O2    124.57  3.000
 JAS  H22   C2   H21   105.64  3.000
 JAS  H22   C2   C3    109.70  3.000
 JAS  H21   C2   C3    111.66  3.000
 JAS  H22   C2   C1    106.10  3.000
 JAS  H21   C2   C1    110.41  3.000
 JAS  C3    C2   C1    112.92  3.000
 JAS  H3    C3   C4    107.87  3.000
 JAS  H3    C3   O3    105.23  3.000
 JAS  C4    C3   O3    113.42  3.000
 JAS  H3    C3   C2    107.22  3.000
 JAS  C4    C3   C2    110.73  3.000
 JAS  O3    C3   C2    111.95  3.000
 JAS  HO2   O3   C3    110.64  3.000
 JAS  H42   C4   H41   106.17  3.000
 JAS  H42   C4   C5    108.31  3.000
 JAS  H41   C4   C5    108.91  3.000
 JAS  H42   C4   C3    110.69  3.000
 JAS  H41   C4   C3    107.95  3.000
 JAS  C5    C4   C3    114.46  3.000
 JAS  H5    C5   C6    108.71  3.000
 JAS  H5    C5   O4    110.80  3.000
 JAS  C6    C5   O4    107.82  3.000
 JAS  H5    C5   C4    108.60  3.000
 JAS  C6    C5   C4    108.71  3.000
 JAS  O4    C5   C4    112.13  3.000
 JAS  HO4   O4   C5    108.64  3.000
 JAS  H62   C6   H61   105.10  3.000
 JAS  H62   C6   C7    108.43  3.000
 JAS  H61   C6   C7    108.29  3.000
 JAS  H62   C6   C5    109.90  3.000
 JAS  H61   C6   C5    109.55  3.000
 JAS  C7    C6   C5    115.08  3.000
 JAS  H23   C23  C22   106.48  3.000
 JAS  H23   C23  C37   108.06  3.000
 JAS  C22   C23  C37   111.34  3.000
 JAS  H23   C23  C24   108.79  3.000
 JAS  C22   C23  C24   112.12  3.000
 JAS  C37   C23  C24   109.87  3.000
 JAS  H373  C37  H372  107.75  3.000
 JAS  H373  C37  H371  107.54  3.000
 JAS  H372  C37  H371  107.19  3.000
 JAS  H373  C37  C23   111.78  3.000
 JAS  H372  C37  C23   110.31  3.000
 JAS  H371  C37  C23   112.06  3.000
 JAS  H222  C22  H221  105.09  3.000
 JAS  H222  C22  C21   108.87  3.000
 JAS  H221  C22  C21   109.78  3.000
 JAS  H222  C22  C23   107.88  3.000
 JAS  H221  C22  C23   109.14  3.000
 JAS  C21   C22  C23   115.56  3.000
 JAS  H212  C21  H211  105.49  3.000
 JAS  H212  C21  C20   107.67  3.000
 JAS  H211  C21  C20   110.06  3.000
 JAS  H212  C21  C22   110.60  3.000
 JAS  H211  C21  C22   110.70  3.000
 JAS  C20   C21  C22   112.06  3.000
 JAS  H20   C20  C19   118.75  3.000
 JAS  H20   C20  C21   116.71  3.000
 JAS  C19   C20  C21   124.54  3.000
 JAS  H19   C19  C18   115.85  3.000
 JAS  H19   C19  C20   120.43  3.000
 JAS  C18   C19  C20   123.71  3.000
 JAS  N3    C18  O9    112.87  3.000
 JAS  N3    C18  C19   131.02  3.000
 JAS  O9    C18  C19   116.11  3.000
 JAS  C17   O9   C18   106.21  3.000
 JAS  H17   C17  C16   134.78  3.000
 JAS  H17   C17  O9    118.22  3.000
 JAS  C16   C17  O9    107.00  3.000
 JAS  C16   N3   C18   104.66  3.000
 JAS  C15   C16  N3    124.02  3.000
 JAS  C15   C16  C17   126.70  3.000
 JAS  N3    C16  C17   109.26  3.000
 JAS  O8    C15  N2    113.82  3.000
 JAS  O8    C15  C16   116.15  3.000
 JAS  N2    C15  C16   130.02  3.000
 JAS  C13   N2   C15   104.22  3.000
 JAS  C14   O8   C15   105.60  3.000
 JAS  H14   C14  C13   134.87  3.000
 JAS  H14   C14  O8    118.04  3.000
 JAS  C13   C14  O8    107.09  3.000
 JAS  C12   C13  C14   127.73  3.000
 JAS  C12   C13  N2    123.00  3.000
 JAS  C14   C13  N2    109.27  3.000
 JAS  O7    C12  N1    113.77  3.000
 JAS  O7    C12  C13   117.54  3.000
 JAS  N1    C12  C13   128.69  3.000
 JAS  C10   N1   C12   104.87  3.000
 JAS  C11   O7   C12   105.10  3.000
 JAS  H11   C11  C10   134.51  3.000
 JAS  H11   C11  O7    117.86  3.000
 JAS  C10   C11  O7    107.63  3.000
 JAS  C9    C10  C11   129.88  3.000
 JAS  C9    C10  N1    121.45  3.000
 JAS  C11   C10  N1    108.63  3.000
 JAS  H9    C9   C8    106.13  3.000
 JAS  H9    C9   O6    109.86  3.000
 JAS  C8    C9   O6    109.93  3.000
 JAS  H9    C9   C10   108.07  3.000
 JAS  C8    C9   C10   111.17  3.000
 JAS  O6    C9   C10   111.52  3.000
 JAS  C44   O6   C9    113.92  3.000
 JAS  H443  C44  H442  108.03  3.000
 JAS  H443  C44  H441  108.59  3.000
 JAS  H442  C44  H441  108.41  3.000
 JAS  H443  C44  O6    111.61  3.000
 JAS  H442  C44  O6    112.60  3.000
 JAS  H441  C44  O6    107.49  3.000
 JAS  H8    C8   C7    105.64  3.000
 JAS  H8    C8   C36   108.19  3.000
 JAS  C7    C8   C36   111.72  3.000
 JAS  H8    C8   C9    105.06  3.000
 JAS  C7    C8   C9    113.73  3.000
 JAS  C36   C8   C9    111.92  3.000
 JAS  H363  C36  H362  107.89  3.000
 JAS  H363  C36  H361  108.01  3.000
 JAS  H362  C36  H361  107.55  3.000
 JAS  H363  C36  C8    112.68  3.000
 JAS  H362  C36  C8    110.15  3.000
 JAS  H361  C36  C8    110.40  3.000
 JAS  O5    C7   C8    119.93  3.000
 JAS  O5    C7   C6    122.23  3.000
 JAS  C8    C7   C6    117.84  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
 JAS  CONST_01  C16   C17  O9   C18     0.00   0.0  0
 JAS  CONST_02  C17   C16  N3   C18     0.00   0.0  0
 JAS  CONST_03  C15   C16  N3   C18   180.00   0.0  0
 JAS  CONST_04  C16   N3   C18  O9      0.00   0.0  0
 JAS  CONST_05  N3    C16  C17  O9      0.00   0.0  0
 JAS  CONST_06  C15   C16  C17  O9    180.00   0.0  0
 JAS  CONST_07  N3    C18  O9   C17     0.00   0.0  0
 JAS  CONST_08  N2    C15  C16  C17   180.00   0.0  0
 JAS  CONST_09  O8    C15  C16  C17     0.00   0.0  0
 JAS  CONST_10  N2    C15  C16  N3      0.00   0.0  0
 JAS  CONST_11  O8    C15  C16  N3    180.00   0.0  0
 JAS  CONST_12  C13   N2   C15  C16   180.00   0.0  0
 JAS  CONST_13  C14   O8   C15  C16   180.00   0.0  0
 JAS  CONST_14  C14   C13  N2   C15     0.00   0.0  0
 JAS  CONST_15  C12   C13  N2   C15   180.00   0.0  0
 JAS  CONST_16  C13   C14  O8   C15     0.00   0.0  0
 JAS  CONST_17  C14   O8   C15  N2      0.00   0.0  0
 JAS  CONST_18  O8    C14  C13  N2      0.00   0.0  0
 JAS  CONST_19  N1    C12  C13  N2      0.00   0.0  0
 JAS  CONST_20  O7    C12  C13  N2    180.00   0.0  0
 JAS  CONST_21  C13   N2   C15  O8      0.00   0.0  0
 JAS  CONST_22  C12   C13  C14  O8    180.00   0.0  0
 JAS  CONST_23  N1    C12  C13  C14   180.00   0.0  0
 JAS  CONST_24  O7    C12  C13  C14     0.00   0.0  0
 JAS  CONST_25  C10   N1   C12  C13   180.00   0.0  0
 JAS  CONST_26  C11   O7   C12  C13   180.00   0.0  0
 JAS  CONST_27  C11   C10  N1   C12     0.00   0.0  0
 JAS  CONST_28  C10   C11  O7   C12     0.00   0.0  0
 JAS  CONST_29  C11   O7   C12  N1      0.00   0.0  0
 JAS  CONST_30  O7    C11  C10  N1      0.00   0.0  0
 JAS  CONST_31  C10   N1   C12  O7      0.00   0.0  0
 JAS  CONST_32  H17   C17  O9   C18   180.00   0.0  0
 JAS  CONST_33  H14   C14  O8   C15   180.00   0.0  0
 JAS  CONST_34  H11   C11  O7   C12   180.00   0.0  0
 JAS  Var_01    C18   C19  C20  C21   179.37   0.0  0
 JAS  Var_02    C2    C1   O2   C24  -176.43  30.0  1
 JAS  Var_03    C3    C2   C1   O2   -155.02  30.0  1
 JAS  Var_04    C8    C7   C6   C5    168.72  30.0  1
 JAS  Var_05    C20   C21  C22  C23  -129.76  30.0  1
 JAS  Var_06    C19   C20  C21  C22  -121.93  30.0  1
 JAS  Var_07    O9    C18  C19  C20   178.41  30.0  1
 JAS  Var_08    H20   C20  C19  C18    -0.51   0.0  0
 JAS  Var_09    H441  C44  O6   C9   -177.07  30.0  3
 JAS  Var_10    C33   C34  C35  N4   -173.67   0.0  2
 JAS  Var_11    C41   N4   C40  O13    70.46  30.0  3
 JAS  Var_12    C34   C35  N4   C40     0.21  30.0  2
 JAS  Var_13    C32   C33  C34  C35  -113.41  30.0  3
 JAS  Var_14    C28   C29  C30  C31   -67.91  30.0  3
 JAS  Var_15    C27   C28  C29  C30   177.73  30.0  3
 JAS  Var_16    H411  C41  N4   C40    45.12  30.0  3
 JAS  Var_17    H421  C42  O12  C32  -168.02  30.0  3
 JAS  Var_18    H431  C43  O10  C26   -49.45  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
 JAS  chir_01  C32  C33  O12  C31  negativ
 JAS  chir_02  C31  C32  C39  C30  negativ
 JAS  chir_03  C27  C26  C38  C28  negativ
 JAS  chir_04  C26  O10  C25  C27  negativ
 JAS  chir_05  C24  O2   C23  C25  positiv
 JAS  chir_06  C3   O3   C2   C4   positiv
 JAS  chir_07  C5   O4   C4   C6   negativ
 JAS  chir_08  C23  C24  C37  C22  positiv
 JAS  chir_09  C9   O6   C8   C10  negativ
 JAS  chir_10  C8   C9   C36  C7   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
 JAS  plan-1  C19  0.020
 JAS  plan-1  C18  0.020
 JAS  plan-1  O9   0.020
 JAS  plan-1  C17  0.020
 JAS  plan-1  N3   0.020
 JAS  plan-1  C16  0.020
 JAS  plan-1  C15  0.020
 JAS  plan-1  H17  0.020
 JAS  plan-2  C16  0.020
 JAS  plan-2  C15  0.020
 JAS  plan-2  N2   0.020
 JAS  plan-2  O8   0.020
 JAS  plan-2  C14  0.020
 JAS  plan-2  C13  0.020
 JAS  plan-2  C12  0.020
 JAS  plan-2  H14  0.020
 JAS  plan-3  C13  0.020
 JAS  plan-3  C12  0.020
 JAS  plan-3  N1   0.020
 JAS  plan-3  O7   0.020
 JAS  plan-3  C11  0.020
 JAS  plan-3  C10  0.020
 JAS  plan-3  C9   0.020
 JAS  plan-3  H11  0.020
 JAS  plan-4  C31  0.020
 JAS  plan-4  C30  0.020
 JAS  plan-4  O11  0.020
 JAS  plan-4  C29  0.020
 JAS  plan-5  C6   0.020
 JAS  plan-5  C8   0.020
 JAS  plan-5  C7   0.020
 JAS  plan-5  O5   0.020
 JAS  plan-6  N4   0.020
 JAS  plan-6  C35  0.020
 JAS  plan-6  C34  0.020
 JAS  plan-6  C33  0.020
 JAS  plan-6  H35  0.020
 JAS  plan-6  H34  0.020
 JAS  plan-7  O2   0.020
 JAS  plan-7  C1   0.020
 JAS  plan-7  O1   0.020
 JAS  plan-7  C2   0.020
 JAS  plan-8  C21  0.020
 JAS  plan-8  C20  0.020
 JAS  plan-8  C19  0.020
 JAS  plan-8  C18  0.020
 JAS  plan-8  H20  0.020
 JAS  plan-8  H19  0.020

