# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun  4 04:43:05 2020
#   Inital geometry file: a 362 line input string
#   Ligand name: (1R)-3-{[(3S)-1-{[tert-butyl(diphenyl)silyl]oxy}-2-oxoazepan-3-yl]amino}-1-methyl-3-oxopropyl N~6~-hexadecanoyl-N~6~-hydroxy-N~2~-{[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}-L-lysinate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)N(O)CCCC[C@H](NC(=O)[C@H]1COC(=N1)c2ccccc2O)C(=O)O[C@H](C)CC(=O)N[C@H]3CCCCN(O[Si](c4ccccc4)(c5ccccc5)C(C)(C)C)C3=O
#
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
 JH0  JH0  '(1R)-3-{[(3S)-1-{[tert-butyl(diphenyl)silyl]oxy}-2-oxoazepan-3-yl]amino}-1-methyl-3-oxopropyl N~6~-hexadecanoyl-N~6~-hydroxy-N~2~-{[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}-L-lysinate'  ligand  159  74  .  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_JH0
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
 JH0  O4    O   O     0  -0.491   -3.5039   3.9709   5.1710
 JH0  C     C   C     0   0.554   -2.9347   5.0429   5.0306
 JH0  C12   C   CH2   0  -0.572   -2.5984   5.6034   3.6631
 JH0  C13   C   CH2   0  -0.439   -3.4576   5.0185   2.5505
 JH0  C14   C   CH2   0  -0.406   -4.9176   5.4520   2.6138
 JH0  C15   C   CH2   0  -0.417   -5.7259   4.9647   1.4190
 JH0  C16   C   CH2   0  -0.408   -7.1986   5.3461   1.4894
 JH0  C17   C   CH2   0  -0.415   -7.9830   4.9424   0.2477
 JH0  C18   C   CH2   0  -0.409   -9.4611   5.3023   0.3259
 JH0  C19   C   CH2   0  -0.412  -10.2362   4.9563  -0.9388
 JH0  C20   C   CH2   0  -0.412  -11.7186   5.2952  -0.8453
 JH0  C21   C   CH2   0  -0.412  -12.4939   4.9783  -2.1176
 JH0  C22   C   CH2   0  -0.412  -13.9785   5.3040  -2.0130
 JH0  C23   C   CH2   0  -0.412  -14.7564   4.9968  -3.2861
 JH0  C24   C   CH2   0  -0.406  -16.2422   5.3135  -3.1738
 JH0  C25   C   CH2   0  -0.419  -17.0250   5.0058  -4.4442
 JH0  C26   C   CH3   0  -0.662  -18.5089   5.3200  -4.3140
 JH0  N     N   NT    0  -0.204   -2.5732   5.7863   6.1048
 JH0  ON1   O   OH1   0  -0.541   -1.7908   6.8933   5.9014
 JH0  C1    C   CH2   0  -0.307   -2.6746   5.3599   7.4859
 JH0  C2    C   CH2   0  -0.433   -1.3207   5.1414   8.1521
 JH0  C3    C   CH2   0  -0.427   -0.4231   4.1687   7.4020
 JH0  C4    C   CH2   0  -0.426    0.9482   4.0347   8.0538
 JH0  C5    C   CH1   0  -0.233    1.9856   3.3280   7.1774
 JH0  N2    N   NH1   0  -0.664    2.1227   3.9626   5.8853
 JH0  C11   C   C     0   0.565    2.8047   5.0936   5.6825
 JH0  O3    O   O     0  -0.476    3.4836   5.6592   6.5222
 JH0  C39   C   CR15  0  -0.316    2.5995   5.6846   4.2877
 JH0  N4    N   N     0  -0.534    3.7689   6.4261   3.8767
 JH0  C38   C   CR5   0   0.634    3.4651   7.6662   3.8830
 JH0  O6    O   O     0  -0.458    2.2043   7.9877   4.1726
 JH0  C37   C   CH2   0  -0.213    1.4836   6.7559   4.3081
 JH0  C45   C   CR6   0  -0.175    4.4076   8.7334   3.5947
 JH0  C44   C   CR16  0  -0.273    4.0104  10.0742   3.5778
 JH0  C43   C   CR16  0  -0.274    4.9198  11.0778   3.3138
 JH0  C42   C   CR16  0  -0.233    6.2497  10.7425   3.0629
 JH0  C41   C   CR16  0  -0.344    6.6654   9.4253   3.0742
 JH0  C40   C   CR6   0   0.367    5.7540   8.4003   3.3384
 JH0  O7    O   OH1   0  -0.630    6.1967   7.1454   3.3368
 JH0  C6    C   C     0   0.607    1.6544   1.8544   6.9777
 JH0  O     O   O     0  -0.435    0.9585   1.2197   7.7265
 JH0  O1    O   O2    0  -0.458    2.2371   1.3619   5.8984
 JH0  C7    C   CH1   0   0.008    1.7160   0.1702   5.2843
 JH0  C9    C   CH3   0  -0.673    2.6255  -1.0025   5.5870
 JH0  C8    C   CH2   0  -0.591    1.6307   0.4598   3.7938
 JH0  C10   C   C     0   0.607    0.6571   1.5615   3.4249
 JH0  O2    O   O     0  -0.494    0.3257   2.4624   4.1897
 JH0  N1    N   NH1   0  -0.650    0.1855   1.5012   2.1701
 JH0  C35   C   CH1   0  -0.215   -0.7369   2.4983   1.6536
 JH0  C36   C   C     0   0.533   -1.6372   1.8506   0.6005
 JH0  O5    O   O     0  -0.453   -2.7583   1.4890   0.9065
 JH0  C34   C   CH2   0  -0.457   -0.0635   3.8173   1.2597
 JH0  C33   C   CH2   0  -0.437    1.1539   3.7138   0.3566
 JH0  C32   C   CH2   0  -0.435    0.8518   3.1832  -1.0334
 JH0  C31   C   CH2   0  -0.350    0.2559   1.7867  -1.0550
 JH0  N3    N   NT    0  -0.187   -1.1540   1.7375  -0.6601
 JH0  ON2   O   O2    0  -0.504   -1.9458   0.9731  -1.4862
 JH0  SI70  SI  SI    0   1.183   -2.7200   1.7115  -2.8189
 JH0  C27   C   CT    0  -0.347   -3.8989   3.1313  -2.3754
 JH0  C28   C   CH3   0  -0.683   -4.4712   3.6614  -3.6999
 JH0  C29   C   CH3   0  -0.680   -5.0613   2.5865  -1.5370
 JH0  C30   C   CH3   0  -0.683   -3.2397   4.2831  -1.6085
 JH0  C46   C   CR6   0  -0.206   -1.3787   2.1683  -4.0552
 JH0  C47   C   CR6   0  -0.181   -3.6833   0.2482  -3.4838
 JH0  C48   C   CR16  0  -0.234    0.3657   1.3666  -5.5465
 JH0  C49   C   CR16  0  -0.268    0.7365   2.6743  -5.8343
 JH0  C50   C   CR16  0  -0.229    0.0576   3.7277  -5.2394
 JH0  C51   C   CR16  0  -0.291   -0.9867   3.4735  -4.3593
 JH0  C52   C   CR16  0  -0.314   -0.6791   1.1210  -4.6680
 JH0  C53   C   CR16  0  -0.295   -3.9770   0.1521  -4.8466
 JH0  C54   C   CR16  0  -0.244   -4.7379  -0.8968  -5.3463
 JH0  C55   C   CR16  0  -0.266   -5.2177  -1.8752  -4.4859
 JH0  C56   C   CR16  0  -0.239   -4.9371  -1.7972  -3.1277
 JH0  C57   C   CR16  0  -0.307   -4.1801  -0.7439  -2.6328
 JH0  H121  H   HCH2  0   0.258   -2.6710   6.6911   3.6472
 JH0  H122  H   HCH2  0   0.261   -1.5417   5.3768   3.4770
 JH0  H131  H   HCH2  0   0.225   -3.3993   3.9277   2.5513
 JH0  H132  H   HCH2  0   0.225   -3.0320   5.3456   1.5965
 JH0  H141  H   HCH2  0   0.217   -5.3742   5.0806   3.5359
 JH0  H142  H   HCH2  0   0.206   -4.9715   6.5454   2.6632
 JH0  H151  H   HCH2  0   0.210   -5.2895   5.3692   0.4990
 JH0  H152  H   HCH2  0   0.209   -5.6340   3.8765   1.3352
 JH0  H161  H   HCH2  0   0.207   -7.6524   4.8853   2.3738
 JH0  H162  H   HCH2  0   0.205   -7.2873   6.4288   1.6350
 JH0  H171  H   HCH2  0   0.207   -7.8804   3.8636   0.0843
 JH0  H172  H   HCH2  0   0.204   -7.5361   5.4214  -0.6310
 JH0  H181  H   HCH2  0   0.207   -9.9138   4.7894   1.1818
 JH0  H182  H   HCH2  0   0.206   -9.5626   6.3743   0.5300
 JH0  H191  H   HCH2  0   0.206  -10.1217   3.8886  -1.1569
 JH0  H192  H   HCH2  0   0.206   -9.7942   5.4859  -1.7902
 JH0  H201  H   HCH2  0   0.206  -12.1624   4.7502  -0.0045
 JH0  H202  H   HCH2  0   0.206  -11.8325   6.3588  -0.6071
 JH0  H211  H   HCH2  0   0.206  -12.3727   3.9173  -2.3633
 JH0  H212  H   HCH2  0   0.206  -12.0577   5.5328  -2.9560
 JH0  H221  H   HCH2  0   0.206  -14.0997   6.3634  -1.7603
 JH0  H222  H   HCH2  0   0.206  -14.4143   4.7443  -1.1778
 JH0  H231  H   HCH2  0   0.206  -14.3257   5.5618  -4.1205
 JH0  H232  H   HCH2  0   0.206  -14.6305   3.9389  -3.5426
 JH0  H241  H   HCH2  0   0.205  -16.6718   4.7484  -2.3388
 JH0  H242  H   HCH2  0   0.205  -16.3692   6.3714  -2.9170
 JH0  H251  H   HCH2  0   0.210  -16.8956   3.9496  -4.7011
 JH0  H252  H   HCH2  0   0.210  -16.5997   5.5732  -5.2780
 JH0  H261  H   HCH3  0   0.215  -18.9625   4.7412  -3.5071
 JH0  H262  H   HCH3  0   0.225  -19.0519   5.0896  -5.2314
 JH0  H263  H   HCH3  0   0.215  -18.6695   6.3761  -4.0893
 JH0  HN1   H   HOH1  0   0.477   -2.3715   7.6612   5.9970
 JH0  H11   H   HCH2  0   0.252   -3.2464   6.1064   8.0449
 JH0  H12   H   HCH2  0   0.253   -3.2582   4.4419   7.4923
 JH0  H21   H   HCH2  0   0.235   -1.5137   4.7756   9.1643
 JH0  H22   H   HCH2  0   0.225   -0.8065   6.0986   8.2683
 JH0  H31   H   HCH2  0   0.229   -0.9132   3.1947   7.3304
 JH0  H32   H   HCH2  0   0.212   -0.2982   4.5219   6.3753
 JH0  H41A  H   HCH2  0   0.242    1.3429   5.0300   8.2753
 JH0  H42A  H   HCH2  0   0.243    0.8727   3.5188   9.0129
 JH0  H5    H   HCH1  0   0.312    2.9545   3.3635   7.6896
 JH0  HN2   H   HNH1  0   0.432    1.5582   3.5798   5.1328
 JH0  H39   H   HCR5  0   0.279    2.3796   4.8892   3.5700
 JH0  H371  H   HCH2  0   0.256    0.7978   6.6556   3.4649
 JH0  H372  H   HCH2  0   0.267    0.9018   6.7882   5.2287
 JH0  H44   H   HCR6  0   0.267    2.9777  10.3282   3.7756
 JH0  H43   H   HCR6  0   0.260    4.6037  12.1116   3.3042
 JH0  H42   H   HCR6  0   0.267    6.9719  11.5218   2.8560
 JH0  H41   H   HCR6  0   0.269    7.6996   9.1716   2.8792
 JH0  HO7   H   HOH1  0   0.474    5.4364   6.5402   3.5381
 JH0  H7    H   HCH1  0   0.258    0.7175  -0.0333   5.6775
 JH0  H91   H   HCH3  0   0.250    2.6720  -1.1907   6.6592
 JH0  H92   H   HCH3  0   0.242    2.2428  -1.9033   5.1076
 JH0  H93   H   HCH3  0   0.236    3.6374  -0.8270   5.2197
 JH0  H81   H   HCH2  0   0.282    1.3541  -0.4624   3.2784
 JH0  H82   H   HCH2  0   0.295    2.6194   0.7349   3.4115
 JH0  H1    H   HNH1  0   0.417    0.4651   0.7219   1.5958
 JH0  H35   H   HCH1  0   0.301   -1.4307   2.7315   2.4627
 JH0  H341  H   HCH2  0   0.238    0.2306   4.3073   2.1907
 JH0  H342  H   HCH2  0   0.246   -0.8185   4.4663   0.8064
 JH0  H331  H   HCH2  0   0.229    1.9100   3.0812   0.8315
 JH0  H332  H   HCH2  0   0.249    1.6015   4.7060   0.2684
 JH0  H321  H   HCH2  0   0.237    0.1831   3.8644  -1.5672
 JH0  H322  H   HCH2  0   0.250    1.7786   3.1454  -1.6097
 JH0  H311  H   HCH2  0   0.302    0.2922   1.4068  -2.0723
 JH0  H312  H   HCH2  0   0.254    0.8598   1.0965  -0.4577
 JH0  H281  H   HCH3  0   0.235   -4.9621   2.8786  -4.2831
 JH0  H282  H   HCH3  0   0.238   -5.2264   4.4244  -3.4876
 JH0  H283  H   HCH3  0   0.235   -3.7175   4.1243  -4.3384
 JH0  H291  H   HCH3  0   0.247   -4.7307   2.2416  -0.5579
 JH0  H292  H   HCH3  0   0.232   -5.5783   1.7627  -2.0324
 JH0  H293  H   HCH3  0   0.231   -5.7994   3.3783  -1.3755
 JH0  H301  H   HCH3  0   0.232   -2.3521   4.6811  -2.1006
 JH0  H302  H   HCH3  0   0.233   -3.9499   5.1095  -1.5091
 JH0  H303  H   HCH3  0   0.237   -2.9540   3.9869  -0.5998
 JH0  H48   H   HCR6  0   0.258    0.8906   0.5393  -6.0068
 JH0  H49   H   HCR6  0   0.261    1.5515   2.8687  -6.5196
 JH0  H50   H   HCR6  0   0.258    0.3409   4.7492  -5.4573
 JH0  H51   H   HCR6  0   0.248   -1.4921   4.3188  -3.9113
 JH0  H52   H   HCR6  0   0.258   -0.9504   0.0920  -4.4589
 JH0  H53   H   HCR6  0   0.253   -3.6026   0.9002  -5.5367
 JH0  H54   H   HCR6  0   0.256   -4.9526  -0.9520  -6.4058
 JH0  H55   H   HCR6  0   0.259   -5.8063  -2.6972  -4.8726
 JH0  H56   H   HCR6  0   0.255   -5.3093  -2.5576  -2.4530
 JH0  H57   H   HCR6  0   0.254   -3.9777  -0.7008  -1.5695

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
 JH0  O4    C     double    1.222  0.020  1.222
 JH0  C     C12   single    1.516  0.020  1.516
 JH0  C     N     single    1.355  0.020  1.355
 JH0  C12   C13   single    1.523  0.020  1.523
 JH0  C12   H121  single    0.970  0.020  1.090
 JH0  C12   H122  single    0.970  0.020  1.090
 JH0  C13   C14   single    1.524  0.020  1.524
 JH0  C13   H131  single    0.970  0.020  1.090
 JH0  C13   H132  single    0.970  0.020  1.090
 JH0  C14   C15   single    1.523  0.020  1.523
 JH0  C14   H141  single    0.970  0.020  1.090
 JH0  C14   H142  single    0.970  0.020  1.090
 JH0  C15   C16   single    1.523  0.020  1.523
 JH0  C15   H151  single    0.970  0.020  1.090
 JH0  C15   H152  single    0.970  0.020  1.090
 JH0  C16   C17   single    1.523  0.020  1.523
 JH0  C16   H161  single    0.970  0.020  1.090
 JH0  C16   H162  single    0.970  0.020  1.090
 JH0  C17   C18   single    1.523  0.020  1.523
 JH0  C17   H171  single    0.970  0.020  1.090
 JH0  C17   H172  single    0.970  0.020  1.090
 JH0  C18   C19   single    1.523  0.020  1.523
 JH0  C18   H181  single    0.970  0.020  1.090
 JH0  C18   H182  single    0.970  0.020  1.090
 JH0  C19   C20   single    1.523  0.020  1.523
 JH0  C19   H191  single    0.970  0.020  1.090
 JH0  C19   H192  single    0.970  0.020  1.090
 JH0  C20   C21   single    1.523  0.020  1.523
 JH0  C20   H201  single    0.970  0.020  1.090
 JH0  C20   H202  single    0.970  0.020  1.090
 JH0  C21   C22   single    1.523  0.020  1.523
 JH0  C21   H211  single    0.970  0.020  1.090
 JH0  C21   H212  single    0.970  0.020  1.090
 JH0  C22   C23   single    1.523  0.020  1.523
 JH0  C22   H221  single    0.970  0.020  1.090
 JH0  C22   H222  single    0.970  0.020  1.090
 JH0  C23   C24   single    1.523  0.020  1.523
 JH0  C23   H231  single    0.970  0.020  1.090
 JH0  C23   H232  single    0.970  0.020  1.090
 JH0  C24   C25   single    1.524  0.020  1.524
 JH0  C24   H241  single    0.970  0.020  1.090
 JH0  C24   H242  single    0.970  0.020  1.090
 JH0  C25   C26   single    1.522  0.020  1.522
 JH0  C25   H251  single    0.970  0.020  1.090
 JH0  C25   H252  single    0.970  0.020  1.090
 JH0  C26   H261  single    0.970  0.020  1.090
 JH0  C26   H262  single    0.970  0.020  1.090
 JH0  C26   H263  single    0.970  0.020  1.090
 JH0  N     ON1   single    1.371  0.020  1.371
 JH0  N     C1    single    1.449  0.020  1.449
 JH0  ON1   HN1   single    0.850  0.020  0.980
 JH0  C1    C2    single    1.525  0.020  1.525
 JH0  C1    H11   single    0.970  0.020  1.090
 JH0  C1    H12   single    0.970  0.020  1.090
 JH0  C2    C3    single    1.521  0.020  1.521
 JH0  C2    H21   single    0.970  0.020  1.090
 JH0  C2    H22   single    0.970  0.020  1.090
 JH0  C3    C4    single    1.524  0.020  1.524
 JH0  C3    H31   single    0.970  0.020  1.090
 JH0  C3    H32   single    0.970  0.020  1.090
 JH0  C4    C5    single    1.531  0.020  1.531
 JH0  C4    H41A  single    0.970  0.020  1.090
 JH0  C4    H42A  single    0.970  0.020  1.090
 JH0  C5    N2    single    1.446  0.020  1.446
 JH0  C5    C6    single    1.523  0.020  1.523
 JH0  C5    H5    single    0.970  0.020  1.090
 JH0  N2    C11   single    1.336  0.020  1.336
 JH0  N2    HN2   single    0.860  0.020  1.020
 JH0  C11   O3    double    1.219  0.020  1.219
 JH0  C11   C39   single    1.529  0.020  1.529
 JH0  C39   N4    single    1.444  0.020  1.444
 JH0  C39   C37   single    1.547  0.020  1.547
 JH0  C39   H39   single    0.970  0.020  1.090
 JH0  N4    C38   double    1.277  0.020  1.277
 JH0  C38   O6    single    1.333  0.020  1.333
 JH0  C38   C45   single    1.453  0.020  1.453
 JH0  O6    C37   single    1.434  0.020  1.434
 JH0  C37   H371  single    0.970  0.020  1.090
 JH0  C37   H372  single    0.970  0.020  1.090
 JH0  C45   C44   aromatic  1.398  0.020  1.398
 JH0  C45   C40   aromatic  1.411  0.020  1.411
 JH0  C44   C43   aromatic  1.380  0.020  1.380
 JH0  C44   H44   single    0.930  0.020  1.080
 JH0  C43   C42   aromatic  1.394  0.020  1.394
 JH0  C43   H43   single    0.930  0.020  1.080
 JH0  C42   C41   aromatic  1.381  0.020  1.381
 JH0  C42   H42   single    0.930  0.020  1.080
 JH0  C41   C40   aromatic  1.397  0.020  1.397
 JH0  C41   H41   single    0.930  0.020  1.080
 JH0  C40   O7    single    1.331  0.020  1.331
 JH0  O7    HO7   single    0.850  0.020  0.980
 JH0  C6    O     double    1.203  0.020  1.203
 JH0  C6    O1    single    1.322  0.020  1.322
 JH0  O1    C7    single    1.438  0.020  1.438
 JH0  C7    C9    single    1.515  0.020  1.515
 JH0  C7    C8    single    1.521  0.020  1.521
 JH0  C7    H7    single    0.970  0.020  1.090
 JH0  C9    H91   single    0.970  0.020  1.090
 JH0  C9    H92   single    0.970  0.020  1.090
 JH0  C9    H93   single    0.970  0.020  1.090
 JH0  C8    C10   single    1.516  0.020  1.516
 JH0  C8    H81   single    0.970  0.020  1.090
 JH0  C8    H82   single    0.970  0.020  1.090
 JH0  C10   O2    double    1.227  0.020  1.227
 JH0  C10   N1    single    1.342  0.020  1.342
 JH0  N1    C35   single    1.453  0.020  1.453
 JH0  N1    H1    single    0.860  0.020  1.020
 JH0  C35   C36   single    1.529  0.020  1.529
 JH0  C35   C34   single    1.532  0.020  1.532
 JH0  C35   H35   single    0.970  0.020  1.090
 JH0  C36   O5    double    1.217  0.020  1.217
 JH0  C36   N3    single    1.355  0.020  1.355
 JH0  C34   C33   single    1.519  0.020  1.519
 JH0  C34   H341  single    0.970  0.020  1.090
 JH0  C34   H342  single    0.970  0.020  1.090
 JH0  C33   C32   single    1.518  0.020  1.518
 JH0  C33   H331  single    0.970  0.020  1.090
 JH0  C33   H332  single    0.970  0.020  1.090
 JH0  C32   C31   single    1.519  0.020  1.519
 JH0  C32   H321  single    0.970  0.020  1.090
 JH0  C32   H322  single    0.970  0.020  1.090
 JH0  C31   N3    single    1.465  0.020  1.465
 JH0  C31   H311  single    0.970  0.020  1.090
 JH0  C31   H312  single    0.970  0.020  1.090
 JH0  N3    ON2   single    1.376  0.020  1.376
 JH0  ON2   SI70  single    1.709  0.020  1.709
 JH0  SI70  C27   single    1.898  0.020  1.898
 JH0  SI70  C46   single    1.880  0.020  1.880
 JH0  SI70  C47   single    1.874  0.020  1.874
 JH0  C27   C28   single    1.537  0.020  1.537
 JH0  C27   C29   single    1.533  0.020  1.533
 JH0  C27   C30   single    1.533  0.020  1.533
 JH0  C28   H281  single    0.970  0.020  1.090
 JH0  C28   H282  single    0.970  0.020  1.090
 JH0  C28   H283  single    0.970  0.020  1.090
 JH0  C29   H291  single    0.970  0.020  1.090
 JH0  C29   H292  single    0.970  0.020  1.090
 JH0  C29   H293  single    0.970  0.020  1.090
 JH0  C30   H301  single    0.970  0.020  1.090
 JH0  C30   H302  single    0.970  0.020  1.090
 JH0  C30   H303  single    0.970  0.020  1.090
 JH0  C46   C51   aromatic  1.396  0.020  1.396
 JH0  C46   C52   aromatic  1.401  0.020  1.401
 JH0  C47   C53   aromatic  1.397  0.020  1.397
 JH0  C47   C57   aromatic  1.398  0.020  1.398
 JH0  C48   C49   aromatic  1.389  0.020  1.389
 JH0  C48   C52   aromatic  1.387  0.020  1.387
 JH0  C48   H48   single    0.930  0.020  1.080
 JH0  C49   C50   aromatic  1.387  0.020  1.387
 JH0  C49   H49   single    0.930  0.020  1.080
 JH0  C50   C51   aromatic  1.389  0.020  1.389
 JH0  C50   H50   single    0.930  0.020  1.080
 JH0  C51   H51   single    0.930  0.020  1.080
 JH0  C52   H52   single    0.930  0.020  1.080
 JH0  C53   C54   aromatic  1.389  0.020  1.389
 JH0  C53   H53   single    0.930  0.020  1.080
 JH0  C54   C55   aromatic  1.388  0.020  1.388
 JH0  C54   H54   single    0.930  0.020  1.080
 JH0  C55   C56   aromatic  1.389  0.020  1.389
 JH0  C55   H55   single    0.930  0.020  1.080
 JH0  C56   C57   aromatic  1.388  0.020  1.388
 JH0  C56   H56   single    0.930  0.020  1.080
 JH0  C57   H57   single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 JH0  N     C     C12   116.94  3.000
 JH0  N     C     O4    120.96  3.000
 JH0  C12   C     O4    122.11  3.000
 JH0  H122  C12   H121  105.54  3.000
 JH0  H122  C12   C13   109.89  3.000
 JH0  H121  C12   C13   109.57  3.000
 JH0  H122  C12   C     106.89  3.000
 JH0  H121  C12   C     111.55  3.000
 JH0  C13   C12   C     113.08  3.000
 JH0  H132  C13   H131  106.16  3.000
 JH0  H132  C13   C14   108.88  3.000
 JH0  H131  C13   C14   109.57  3.000
 JH0  H132  C13   C12   107.62  3.000
 JH0  H131  C13   C12   110.67  3.000
 JH0  C14   C13   C12   113.64  3.000
 JH0  H142  C14   H141  106.27  3.000
 JH0  H142  C14   C15   109.18  3.000
 JH0  H141  C14   C15   109.34  3.000
 JH0  H142  C14   C13   109.44  3.000
 JH0  H141  C14   C13   109.77  3.000
 JH0  C15   C14   C13   112.64  3.000
 JH0  H152  C15   H151  105.61  3.000
 JH0  H152  C15   C16   109.48  3.000
 JH0  H151  C15   C16   109.36  3.000
 JH0  H152  C15   C14   109.47  3.000
 JH0  H151  C15   C14   109.22  3.000
 JH0  C16   C15   C14   113.39  3.000
 JH0  H162  C16   H161  105.94  3.000
 JH0  H162  C16   C17   109.18  3.000
 JH0  H161  C16   C17   109.47  3.000
 JH0  H162  C16   C15   109.38  3.000
 JH0  H161  C16   C15   109.42  3.000
 JH0  C17   C16   C15   113.20  3.000
 JH0  H172  C17   H171  105.81  3.000
 JH0  H172  C17   C18   109.48  3.000
 JH0  H171  C17   C18   109.33  3.000
 JH0  H172  C17   C16   109.13  3.000
 JH0  H171  C17   C16   109.53  3.000
 JH0  C18   C17   C16   113.28  3.000
 JH0  H182  C18   H181  105.91  3.000
 JH0  H182  C18   C19   109.25  3.000
 JH0  H181  C18   C19   109.39  3.000
 JH0  H182  C18   C17   109.30  3.000
 JH0  H181  C18   C17   109.29  3.000
 JH0  C19   C18   C17   113.42  3.000
 JH0  H192  C19   H191  105.91  3.000
 JH0  H192  C19   C20   109.43  3.000
 JH0  H191  C19   C20   109.31  3.000
 JH0  H192  C19   C18   109.27  3.000
 JH0  H191  C19   C18   109.48  3.000
 JH0  C20   C19   C18   113.19  3.000
 JH0  H202  C20   H201  105.89  3.000
 JH0  H202  C20   C21   109.30  3.000
 JH0  H201  C20   C21   109.34  3.000
 JH0  H202  C20   C19   109.29  3.000
 JH0  H201  C20   C19   109.30  3.000
 JH0  C21   C20   C19   113.44  3.000
 JH0  H212  C21   H211  105.92  3.000
 JH0  H212  C21   C22   109.40  3.000
 JH0  H211  C21   C22   109.28  3.000
 JH0  H212  C21   C20   109.34  3.000
 JH0  H211  C21   C20   109.42  3.000
 JH0  C22   C21   C20   113.22  3.000
 JH0  H222  C22   H221  105.90  3.000
 JH0  H222  C22   C23   109.32  3.000
 JH0  H221  C22   C23   109.35  3.000
 JH0  H222  C22   C21   109.31  3.000
 JH0  H221  C22   C21   109.29  3.000
 JH0  C23   C22   C21   113.40  3.000
 JH0  H232  C23   H231  105.92  3.000
 JH0  H232  C23   C24   109.27  3.000
 JH0  H231  C23   C24   109.40  3.000
 JH0  H232  C23   C22   109.37  3.000
 JH0  H231  C23   C22   109.37  3.000
 JH0  C24   C23   C22   113.24  3.000
 JH0  H242  C24   H241  105.89  3.000
 JH0  H242  C24   C25   109.32  3.000
 JH0  H241  C24   C25   109.25  3.000
 JH0  H242  C24   C23   109.33  3.000
 JH0  H241  C24   C23   109.34  3.000
 JH0  C25   C24   C23   113.43  3.000
 JH0  H252  C25   H251  105.99  3.000
 JH0  H252  C25   C26   109.69  3.000
 JH0  H251  C25   C26   109.54  3.000
 JH0  H252  C25   C24   109.32  3.000
 JH0  H251  C25   C24   109.26  3.000
 JH0  C26   C25   C24   112.82  3.000
 JH0  H263  C26   H262  107.72  3.000
 JH0  H263  C26   H261  107.43  3.000
 JH0  H262  C26   H261  107.62  3.000
 JH0  H263  C26   C25   111.15  3.000
 JH0  H262  C26   C25   111.70  3.000
 JH0  H261  C26   C25   111.02  3.000
 JH0  C1    N     ON1   114.77  3.000
 JH0  C1    N     C     125.12  3.000
 JH0  ON1   N     C     118.53  3.000
 JH0  HN1   ON1   N     106.49  3.000
 JH0  H12   C1    H11   107.00  3.000
 JH0  H12   C1    C2    110.66  3.000
 JH0  H11   C1    C2    109.80  3.000
 JH0  H12   C1    N     106.95  3.000
 JH0  H11   C1    N     108.83  3.000
 JH0  C2    C1    N     113.36  3.000
 JH0  H22   C2    H21   106.11  3.000
 JH0  H22   C2    C3    109.56  3.000
 JH0  H21   C2    C3    110.29  3.000
 JH0  H22   C2    C1    109.80  3.000
 JH0  H21   C2    C1    107.20  3.000
 JH0  C3    C2    C1    113.59  3.000
 JH0  H32   C3    H31   106.13  3.000
 JH0  H32   C3    C4    109.10  3.000
 JH0  H31   C3    C4    110.68  3.000
 JH0  H32   C3    C2    108.90  3.000
 JH0  H31   C3    C2    109.73  3.000
 JH0  C4    C3    C2    112.10  3.000
 JH0  H42A  C4    H41A  106.10  3.000
 JH0  H42A  C4    C5    109.37  3.000
 JH0  H41A  C4    C5    106.95  3.000
 JH0  H42A  C4    C3    110.79  3.000
 JH0  H41A  C4    C3    109.35  3.000
 JH0  C5    C4    C3    113.92  3.000
 JH0  H5    C5    C6    106.54  3.000
 JH0  H5    C5    N2    108.63  3.000
 JH0  C6    C5    N2    109.15  3.000
 JH0  H5    C5    C4    108.44  3.000
 JH0  C6    C5    C4    111.97  3.000
 JH0  N2    C5    C4    111.91  3.000
 JH0  HN2   N2    C11   119.36  3.000
 JH0  HN2   N2    C5    116.36  3.000
 JH0  C11   N2    C5    123.74  3.000
 JH0  C39   C11   O3    121.59  3.000
 JH0  C39   C11   N2    113.40  3.000
 JH0  O3    C11   N2    124.93  3.000
 JH0  H39   C39   C37   111.55  3.000
 JH0  H39   C39   N4    110.45  3.000
 JH0  C37   C39   N4    103.43  3.000
 JH0  H39   C39   C11   110.15  3.000
 JH0  C37   C39   C11   110.64  3.000
 JH0  N4    C39   C11   110.45  3.000
 JH0  C38   N4    C39   107.73  3.000
 JH0  C45   C38   O6    118.66  3.000
 JH0  C45   C38   N4    123.93  3.000
 JH0  O6    C38   N4    117.41  3.000
 JH0  C37   O6    C38   106.79  3.000
 JH0  H372  C37   H371  108.67  3.000
 JH0  H372  C37   O6    108.83  3.000
 JH0  H371  C37   O6    108.77  3.000
 JH0  H372  C37   C39   114.63  3.000
 JH0  H371  C37   C39   112.29  3.000
 JH0  O6    C37   C39   103.36  3.000
 JH0  C40   C45   C44   119.69  3.000
 JH0  C40   C45   C38   118.81  3.000
 JH0  C44   C45   C38   121.50  3.000
 JH0  H44   C44   C43   119.57  3.000
 JH0  H44   C44   C45   119.61  3.000
 JH0  C43   C44   C45   120.83  3.000
 JH0  H43   C43   C42   120.48  3.000
 JH0  H43   C43   C44   120.30  3.000
 JH0  C42   C43   C44   119.22  3.000
 JH0  H42   C42   C41   119.16  3.000
 JH0  H42   C42   C43   119.85  3.000
 JH0  C41   C42   C43   120.99  3.000
 JH0  H41   C41   C40   119.04  3.000
 JH0  H41   C41   C42   120.63  3.000
 JH0  C40   C41   C42   120.33  3.000
 JH0  O7    C40   C41   118.35  3.000
 JH0  O7    C40   C45   122.72  3.000
 JH0  C41   C40   C45   118.94  3.000
 JH0  HO7   O7    C40   108.66  3.000
 JH0  O1    C6    O     124.51  3.000
 JH0  O1    C6    C5    111.81  3.000
 JH0  O     C6    C5    123.68  3.000
 JH0  C7    O1    C6    119.84  3.000
 JH0  H7    C7    C8    109.70  3.000
 JH0  H7    C7    C9    109.44  3.000
 JH0  C8    C7    C9    112.15  3.000
 JH0  H7    C7    O1    109.38  3.000
 JH0  C8    C7    O1    106.32  3.000
 JH0  C9    C7    O1    109.79  3.000
 JH0  H93   C9    H92   108.09  3.000
 JH0  H93   C9    H91   108.63  3.000
 JH0  H92   C9    H91   107.76  3.000
 JH0  H93   C9    C7    111.42  3.000
 JH0  H92   C9    C7    109.95  3.000
 JH0  H91   C9    C7    110.86  3.000
 JH0  H82   C8    H81   106.02  3.000
 JH0  H82   C8    C10   108.21  3.000
 JH0  H81   C8    C10   109.65  3.000
 JH0  H82   C8    C7    109.84  3.000
 JH0  H81   C8    C7    108.41  3.000
 JH0  C10   C8    C7    114.39  3.000
 JH0  N1    C10   O2    121.38  3.000
 JH0  N1    C10   C8    114.88  3.000
 JH0  O2    C10   C8    123.74  3.000
 JH0  H1    N1    C35   120.29  3.000
 JH0  H1    N1    C10   118.04  3.000
 JH0  C35   N1    C10   121.64  3.000
 JH0  H35   C35   C34   106.63  3.000
 JH0  H35   C35   C36   103.11  3.000
 JH0  C34   C35   C36   116.50  3.000
 JH0  H35   C35   N1    106.66  3.000
 JH0  C34   C35   N1    113.76  3.000
 JH0  C36   C35   N1    109.13  3.000
 JH0  N3    C36   O5    122.53  3.000
 JH0  N3    C36   C35   117.78  3.000
 JH0  O5    C36   C35   119.66  3.000
 JH0  H342  C34   H341  105.84  3.000
 JH0  H342  C34   C33   110.31  3.000
 JH0  H341  C34   C33   108.75  3.000
 JH0  H342  C34   C35   108.29  3.000
 JH0  H341  C34   C35   106.58  3.000
 JH0  C33   C34   C35   116.50  3.000
 JH0  H332  C33   H331  106.09  3.000
 JH0  H332  C33   C32   108.97  3.000
 JH0  H331  C33   C32   109.44  3.000
 JH0  H332  C33   C34   108.33  3.000
 JH0  H331  C33   C34   109.58  3.000
 JH0  C32   C33   C34   114.12  3.000
 JH0  H322  C32   H321  106.43  3.000
 JH0  H322  C32   C31   107.08  3.000
 JH0  H321  C32   C31   109.02  3.000
 JH0  H322  C32   C33   109.05  3.000
 JH0  H321  C32   C33   110.54  3.000
 JH0  C31   C32   C33   114.36  3.000
 JH0  H312  C31   H311  105.79  3.000
 JH0  H312  C31   N3    111.27  3.000
 JH0  H311  C31   N3    105.83  3.000
 JH0  H312  C31   C32   110.83  3.000
 JH0  H311  C31   C32   108.77  3.000
 JH0  N3    C31   C32   113.87  3.000
 JH0  ON2   N3    C31   114.24  3.000
 JH0  ON2   N3    C36   113.56  3.000
 JH0  C31   N3    C36   126.25  3.000
 JH0  SI70  ON2   N3    119.26  3.000
 JH0  C47   SI70  C46   108.85  3.000
 JH0  C47   SI70  C27   110.35  3.000
 JH0  C46   SI70  C27   114.52  3.000
 JH0  C47   SI70  ON2    99.91  3.000
 JH0  C46   SI70  ON2   107.13  3.000
 JH0  C27   SI70  ON2   114.98  3.000
 JH0  C30   C27   C29   108.63  3.000
 JH0  C30   C27   C28   109.40  3.000
 JH0  C29   C27   C28   108.15  3.000
 JH0  C30   C27   SI70  114.32  3.000
 JH0  C29   C27   SI70  109.44  3.000
 JH0  C28   C27   SI70  106.73  3.000
 JH0  H283  C28   H282  107.12  3.000
 JH0  H283  C28   H281  107.58  3.000
 JH0  H282  C28   H281  107.04  3.000
 JH0  H283  C28   C27   113.17  3.000
 JH0  H282  C28   C27   109.28  3.000
 JH0  H281  C28   C27   112.34  3.000
 JH0  H293  C29   H292  107.07  3.000
 JH0  H293  C29   H291  107.52  3.000
 JH0  H292  C29   H291  108.23  3.000
 JH0  H293  C29   C27   109.56  3.000
 JH0  H292  C29   C27   112.28  3.000
 JH0  H291  C29   C27   111.95  3.000
 JH0  H303  C30   H302  106.95  3.000
 JH0  H303  C30   H301  107.68  3.000
 JH0  H302  C30   H301  107.08  3.000
 JH0  H303  C30   C27   111.83  3.000
 JH0  H302  C30   C27   109.50  3.000
 JH0  H301  C30   C27   113.50  3.000
 JH0  C52   C46   C51   117.61  3.000
 JH0  C52   C46   SI70  117.53  3.000
 JH0  C51   C46   SI70  124.78  3.000
 JH0  C57   C47   C53   118.04  3.000
 JH0  C57   C47   SI70  121.38  3.000
 JH0  C53   C47   SI70  120.51  3.000
 JH0  H48   C48   C52   119.96  3.000
 JH0  H48   C48   C49   120.12  3.000
 JH0  C52   C48   C49   119.93  3.000
 JH0  H49   C49   C50   120.23  3.000
 JH0  H49   C49   C48   120.08  3.000
 JH0  C50   C49   C48   119.69  3.000
 JH0  H50   C50   C51   119.80  3.000
 JH0  H50   C50   C49   120.15  3.000
 JH0  C51   C50   C49   120.04  3.000
 JH0  H51   C51   C50   118.07  3.000
 JH0  H51   C51   C46   120.60  3.000
 JH0  C50   C51   C46   121.33  3.000
 JH0  H52   C52   C48   118.60  3.000
 JH0  H52   C52   C46   120.01  3.000
 JH0  C48   C52   C46   121.40  3.000
 JH0  H53   C53   C54   118.76  3.000
 JH0  H53   C53   C47   120.04  3.000
 JH0  C54   C53   C47   121.19  3.000
 JH0  H54   C54   C55   120.14  3.000
 JH0  H54   C54   C53   119.95  3.000
 JH0  C55   C54   C53   119.91  3.000
 JH0  H55   C55   C56   120.12  3.000
 JH0  H55   C55   C54   120.11  3.000
 JH0  C56   C55   C54   119.77  3.000
 JH0  H56   C56   C57   119.88  3.000
 JH0  H56   C56   C55   120.04  3.000
 JH0  C57   C56   C55   120.09  3.000
 JH0  H57   C57   C56   118.81  3.000
 JH0  H57   C57   C47   120.19  3.000
 JH0  C56   C57   C47   121.00  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 JH0  CONST_01  C42   C43   C44   C45      0.00   0.0  0
 JH0  CONST_02  C42   C41   C40   C45      0.00   0.0  0
 JH0  CONST_03  C41   C40   C45   C44      0.00   0.0  0
 JH0  CONST_04  C41   C42   C43   C44      0.00   0.0  0
 JH0  CONST_05  C40   C45   C44   C43      0.00   0.0  0
 JH0  CONST_06  C40   C41   C42   C43      0.00   0.0  0
 JH0  CONST_07  C49   C50   C51   C46      0.00   0.0  0
 JH0  CONST_08  C49   C48   C52   C46      0.00   0.0  0
 JH0  CONST_09  C55   C54   C53   C47      0.00   0.0  0
 JH0  CONST_10  C55   C56   C57   C47      0.00   0.0  0
 JH0  CONST_11  C51   C50   C49   C48      0.00   0.0  0
 JH0  CONST_12  C51   C46   C52   C48      0.00   0.0  0
 JH0  CONST_13  C52   C48   C49   C50      0.00   0.0  0
 JH0  CONST_14  C52   C46   C51   C50      0.00   0.0  0
 JH0  CONST_15  C56   C57   C47   C53      0.00   0.0  0
 JH0  CONST_16  C56   C55   C54   C53      0.00   0.0  0
 JH0  CONST_17  C57   C47   C53   C54      0.00   0.0  0
 JH0  CONST_18  C57   C56   C55   C54      0.00   0.0  0
 JH0  CONST_19  C43   C44   C45   C38    180.00   0.0  0
 JH0  CONST_20  C41   C40   C45   C38    180.00   0.0  0
 JH0  CONST_21  O7    C40   C45   C38      0.00   0.0  0
 JH0  CONST_22  O7    C40   C45   C44    180.00   0.0  0
 JH0  CONST_23  O7    C40   C41   C42    180.00   0.0  0
 JH0  CONST_24  C50   C51   C46   SI70   180.00   0.0  0
 JH0  CONST_25  C48   C52   C46   SI70   180.00   0.0  0
 JH0  CONST_26  C54   C53   C47   SI70   180.00   0.0  0
 JH0  CONST_27  C56   C57   C47   SI70   180.00   0.0  0
 JH0  CONST_28  H44   C44   C45   C38      0.00   0.0  0
 JH0  CONST_29  H43   C43   C44   C45    180.00   0.0  0
 JH0  CONST_30  H41   C41   C40   C45    180.00   0.0  0
 JH0  CONST_31  H42   C42   C43   C44    180.00   0.0  0
 JH0  CONST_32  H50   C50   C51   C46    180.00   0.0  0
 JH0  CONST_33  H48   C48   C52   C46    180.00   0.0  0
 JH0  CONST_34  H54   C54   C53   C47    180.00   0.0  0
 JH0  CONST_35  H56   C56   C57   C47    180.00   0.0  0
 JH0  CONST_36  H52   C52   C48   C49    180.00   0.0  0
 JH0  CONST_37  H51   C51   C50   C49    180.00   0.0  0
 JH0  CONST_38  H49   C49   C50   C51    180.00   0.0  0
 JH0  CONST_39  H57   C57   C47   C53    180.00   0.0  0
 JH0  CONST_40  H55   C55   C54   C53    180.00   0.0  0
 JH0  CONST_41  H53   C53   C54   C55    180.00   0.0  0
 JH0  CONST_42  C39   C11   N2    C5     180.00   0.0  0
 JH0  CONST_43  C35   N1    C10   C8     180.00   0.0  0
 JH0  CONST_44  C35   N1    C10   O2       0.00   0.0  0
 JH0  CONST_45  HN2   N2    C11   C39      0.00   0.0  0
 JH0  CONST_46  ON1   N     C     O4     180.00   0.0  0
 JH0  CONST_47  C1    N     C     O4       0.00   0.0  0
 JH0  CONST_48  ON1   N     C     C12      0.00   0.0  0
 JH0  CONST_49  C1    N     C     C12    180.00   0.0  0
 JH0  CONST_50  O3    C11   N2    C5       0.00   0.0  0
 JH0  CONST_51  H1    N1    C10   C8       0.00   0.0  0
 JH0  Var_01    O6    C38   N4    C39     -3.46  30.0  1
 JH0  Var_02    C44   C45   C38   N4     178.11  30.0  2
 JH0  Var_03    C53   C47   SI70  C46    -38.43  30.0  2
 JH0  Var_04    C51   C46   SI70  C47    142.02  30.0  2
 JH0  Var_05    H371  C37   O6    C38   -110.09  30.0  1
 JH0  Var_06    C46   SI70  ON2   N3      69.31  30.0  3
 JH0  Var_07    C13   C12   C     O4      21.65  30.0  3
 JH0  Var_08    C14   C13   C12   C       69.00  30.0  3
 JH0  Var_09    C2    C1    N     C      111.60  30.0  3
 JH0  Var_10    C15   C14   C13   C12    174.48  30.0  3
 JH0  Var_11    C16   C15   C14   C13    177.95  30.0  3
 JH0  Var_12    C17   C16   C15   C14    175.96  30.0  3
 JH0  Var_13    C18   C17   C16   C15    179.04  30.0  3
 JH0  Var_14    C19   C18   C17   C16    177.43  30.0  3
 JH0  Var_15    C20   C19   C18   C17    178.95  30.0  3
 JH0  Var_16    C21   C20   C19   C18    178.80  30.0  3
 JH0  Var_17    C22   C21   C20   C19    179.33  30.0  3
 JH0  Var_18    C23   C22   C21   C20    179.64  30.0  3
 JH0  Var_19    C24   C23   C22   C21    179.54  30.0  3
 JH0  Var_20    C25   C24   C23   C22   -179.91  30.0  3
 JH0  Var_21    C26   C25   C24   C23    179.68  30.0  3
 JH0  Var_22    C3    C2    C1    N      -55.06  30.0  3
 JH0  Var_23    C4    C3    C2    C1     176.81  30.0  3
 JH0  Var_24    C5    C4    C3    C2    -166.83  30.0  3
 JH0  Var_25    O2    C10   C8    C7      25.25  30.0  3
 JH0  Var_26    H261  C26   C25   C24    -59.64  30.0  3
 JH0  Var_27    H281  C28   C27   SI70    56.34  30.0  3
 JH0  Var_28    H291  C29   C27   SI70    67.14  30.0  3
 JH0  Var_29    H301  C30   C27   SI70    53.05  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
 JH0  chir_01  C5   C4  N2   C6   positiv
 JH0  chir_02  C39  N4  C11  C37  negativ
 JH0  chir_03  C7   O1  C8   C9   negativ
 JH0  chir_04  C35  N1  C36  C34  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
 JH0  plan-1  C5    0.020
 JH0  plan-1  C6    0.020
 JH0  plan-1  O     0.020
 JH0  plan-1  O1    0.020
 JH0  plan-2  C38   0.020
 JH0  plan-2  C45   0.020
 JH0  plan-2  C44   0.020
 JH0  plan-2  C43   0.020
 JH0  plan-2  C42   0.020
 JH0  plan-2  C41   0.020
 JH0  plan-2  C40   0.020
 JH0  plan-2  O7    0.020
 JH0  plan-2  H44   0.020
 JH0  plan-2  H43   0.020
 JH0  plan-2  H42   0.020
 JH0  plan-2  H41   0.020
 JH0  plan-3  SI70  0.020
 JH0  plan-3  C46   0.020
 JH0  plan-3  C48   0.020
 JH0  plan-3  C49   0.020
 JH0  plan-3  C50   0.020
 JH0  plan-3  C51   0.020
 JH0  plan-3  C52   0.020
 JH0  plan-3  H48   0.020
 JH0  plan-3  H49   0.020
 JH0  plan-3  H50   0.020
 JH0  plan-3  H51   0.020
 JH0  plan-3  H52   0.020
 JH0  plan-4  SI70  0.020
 JH0  plan-4  C47   0.020
 JH0  plan-4  C53   0.020
 JH0  plan-4  C54   0.020
 JH0  plan-4  C55   0.020
 JH0  plan-4  C56   0.020
 JH0  plan-4  C57   0.020
 JH0  plan-4  H53   0.020
 JH0  plan-4  H54   0.020
 JH0  plan-4  H55   0.020
 JH0  plan-4  H56   0.020
 JH0  plan-4  H57   0.020
 JH0  plan-5  C5    0.020
 JH0  plan-5  N2    0.020
 JH0  plan-5  C11   0.020
 JH0  plan-5  O3    0.020
 JH0  plan-5  C39   0.020
 JH0  plan-5  HN2   0.020
 JH0  plan-6  C8    0.020
 JH0  plan-6  C10   0.020
 JH0  plan-6  O2    0.020
 JH0  plan-6  N1    0.020
 JH0  plan-6  C35   0.020
 JH0  plan-6  H1    0.020
 JH0  plan-7  C35   0.020
 JH0  plan-7  C36   0.020
 JH0  plan-7  O5    0.020
 JH0  plan-7  C31   0.020
 JH0  plan-7  N3    0.020
 JH0  plan-7  ON2   0.020
 JH0  plan-8  O4    0.020
 JH0  plan-8  C     0.020
 JH0  plan-8  C12   0.020
 JH0  plan-8  N     0.020
 JH0  plan-8  ON1   0.020
 JH0  plan-8  C1    0.020

