# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  8 09:02:53 2022
#   Inital geometry file: a 361 line input string
#   Ligand name: (25R)-2beta,15alpha-dihydroxy-5beta,8alpha,10alpha,14beta,17beta-spirostan-3alpha-yl beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CC[C@@]2(OC1)O[C@H]3[C@@H](O)[C@H]4[C@@H]5CC[C@H]6C[C@@H](O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)[C@H]%10O)[C@H](O)[C@H]7O)[C@H](O)C[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[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
 AJP  AJP  "Digitonin"
  ligand  177  85  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AJP
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
 AJP  C01  C  CH3   0  -0.659   97.9794   99.5623  113.5970
 AJP  C02  C  CH1   0  -0.265   98.1647   99.9266  115.0623
 AJP  C03  C  CH2   0  -0.430   96.8907   99.7117  115.8728
 AJP  C04  C  CH2   0  -0.463   97.0775  100.2040  117.3029
 AJP  C05  C  CT    0   0.529   97.5979  101.6334  117.3469
 AJP  C06  C  CH1   0  -0.257   97.9386  102.1443  118.7524
 AJP  C07  C  CH1   0  -0.287   97.7828  103.6589  118.6006
 AJP  C08  C  CH1   0   0.083   96.8480  103.7971  117.3715
 AJP  O09  O  O2    0  -0.520   96.5800  102.4954  116.8994
 AJP  C10  C  CH1   0   0.000   95.6005  104.5700  117.8276
 AJP  C11  C  CH1   0  -0.239   96.2310  105.4403  118.9129
 AJP  C12  C  CT    0  -0.012   97.1345  104.4964  119.7340
 AJP  C13  C  CH2   0  -0.409   98.1160  105.3916  120.4912
 AJP  C14  C  CH2   0  -0.454   97.3825  106.4076  121.3709
 AJP  C15  C  CH1   0  -0.163   96.3410  107.2422  120.6139
 AJP  C16  C  CH1   0  -0.250   95.3844  106.3787  119.7582
 AJP  C17  C  CH2   0  -0.418   94.4913  107.2756  118.9031
 AJP  C18  C  CH2   0  -0.416   93.7483  108.3151  119.7322
 AJP  C19  C  CH1   0  -0.209   94.7140  109.1324  120.5802
 AJP  C20  C  CT    0  -0.057   95.5668  108.2411  121.5126
 AJP  C21  C  CH2   0  -0.455   96.5518  109.1604  122.2484
 AJP  C22  C  CH1   0   0.036   95.8856  110.2977  123.0123
 AJP  C23  C  CH1   0   0.051   95.0272  111.1324  122.0691
 AJP  C24  C  CH2   0  -0.466   94.0191  110.2644  121.3307
 AJP  O25  O  O2    0  -0.516   94.3662  112.1207  122.8502
 AJP  C26  C  CH1   0   0.301   94.2191  113.3750  122.3065
 AJP  C27  C  CH1   0  -0.061   93.1992  114.1316  123.1556
 AJP  C28  C  CH1   0   0.046   93.1393  115.5948  122.7329
 AJP  C29  C  CH1   0  -0.024   94.5329  116.2159  122.7319
 AJP  C30  C  CH1   0  -0.003   95.4416  115.3448  121.8652
 AJP  O31  O  O2    0  -0.499   95.4651  114.0258  122.3672
 AJP  C32  C  CH2   0  -0.200   96.8963  115.8013  121.7984
 AJP  O33  O  OH1   0  -0.681   97.0286  117.0879  121.2540
 AJP  O34  O  O2    0  -0.513   95.0766  116.2599  124.0446
 AJP  C35  C  CH1   0   0.340   95.2250  117.4869  124.6577
 AJP  C36  C  CH1   0  -0.034   95.9384  117.2733  126.0026
 AJP  C37  C  CH1   0  -0.026   96.4668  118.6007  126.5611
 AJP  C38  C  CH1   0   0.052   97.1697  119.4838  125.5275
 AJP  C39  C  CH1   0  -0.009   96.2734  119.5820  124.2984
 AJP  O40  O  O2    0  -0.521   96.0467  118.2703  123.8274
 AJP  C41  C  CH2   0  -0.190   96.8424  120.4010  123.1611
 AJP  O42  O  OH1   0  -0.667   98.0584  119.8292  122.7425
 AJP  O43  O  OH1   0  -0.687   97.3810  120.7873  125.9993
 AJP  O44  O  O2    0  -0.506   97.3572  118.2630  127.6103
 AJP  C45  C  CH1   0   0.294   97.2740  118.9500  128.7989
 AJP  C46  C  CH1   0  -0.033   97.8467  118.0605  129.9018
 AJP  C47  C  CH1   0  -0.012   97.8871  118.8404  131.2111
 AJP  C48  C  CH1   0   0.029   98.6392  120.1510  131.0162
 AJP  C49  C  CH2   0  -0.213   98.0272  120.9177  129.8512
 AJP  O50  O  O2    0  -0.512   98.0502  120.1243  128.6810
 AJP  O51  O  OH1   0  -0.664   98.5615  120.9793  132.1473
 AJP  O52  O  OH1   0  -0.668   98.5357  118.1278  132.2362
 AJP  O53  O  OH1   0  -0.687   97.0572  116.9189  130.0976
 AJP  O54  O  O2    0  -0.511   95.0633  116.7745  127.0011
 AJP  C55  C  CH1   0   0.310   95.1870  115.4861  127.5100
 AJP  C56  C  CH1   0  -0.033   94.4993  114.4488  126.6264
 AJP  C57  C  CH1   0  -0.014   94.8055  113.0272  127.0750
 AJP  C58  C  CH1   0   0.027   96.3081  112.8286  127.1910
 AJP  C59  C  CH1   0  -0.035   96.8128  113.8802  128.1833
 AJP  O60  O  O2    0  -0.522   96.5451  115.1932  127.7136
 AJP  C61  C  CH2   0  -0.182   98.2936  113.7716  128.4823
 AJP  O62  O  OH1   0  -0.669   99.0357  113.9059  127.2866
 AJP  O63  O  OH1   0  -0.684   96.8788  112.9580  125.9126
 AJP  O64  O  O2    0  -0.504   94.2063  112.1836  126.1109
 AJP  C65  C  CH1   0   0.310   93.6019  111.0315  126.5506
 AJP  C66  C  CH1   0  -0.002   92.5471  110.6027  125.5371
 AJP  C67  C  CH1   0  -0.026   91.9134  109.3162  126.0440
 AJP  C68  C  CH1   0   0.014   92.9841  108.2517  126.2579
 AJP  C69  C  CH1   0  -0.025   94.1033  108.8023  127.1550
 AJP  O70  O  O2    0  -0.501   94.5830  110.0315  126.6522
 AJP  C71  C  CH2   0  -0.180   95.3194  107.8874  127.2009
 AJP  O72  O  OH1   0  -0.670   94.9183  106.6286  127.7030
 AJP  O73  O  OH1   0  -0.679   92.3510  107.1349  126.8268
 AJP  O74  O  OH1   0  -0.667   90.9481  108.9236  125.0984
 AJP  O75  O  OH1   0  -0.675   91.6000  111.6397  125.4029
 AJP  O76  O  OH1   0  -0.675   93.1234  114.7312  126.7024
 AJP  O77  O  OH1   0  -0.664   92.3015  116.3510  123.5657
 AJP  O78  O  OH1   0  -0.686   91.9117  113.5790  123.0429
 AJP  O79  O  OH1   0  -0.690   96.9118  111.0514  123.6127
 AJP  C80  C  CH3   0  -0.702   94.7058  107.4992  122.5457
 AJP  C81  C  CH3   0  -0.701   96.3840  103.6297  120.7511
 AJP  O82  O  OH1   0  -0.661   94.6091  103.6782  118.2763
 AJP  C83  C  CH3   0  -0.660   99.2754  101.6958  119.3134
 AJP  O84  O  O2    0  -0.511   98.7479  101.7757  116.5512
 AJP  C85  C  CH2   0  -0.160   98.6048  101.3760  115.2000
 AJP  H1   H  HCH3  0   0.230   97.6802   98.5188  113.4889
 AJP  H2   H  HCH3  0   0.217   97.2038  100.1777  113.1355
 AJP  H3   H  HCH3  0   0.227   98.8992   99.7029  113.0263
 AJP  H4   H  HCH1  0   0.222   98.9518   99.2909  115.4861
 AJP  H5   H  HCH2  0   0.217   96.0621  100.2447  115.3950
 AJP  H6   H  HCH2  0   0.232   96.6177   98.6535  115.8738
 AJP  H7   H  HCH2  0   0.237   96.1446  100.1442  117.8675
 AJP  H8   H  HCH2  0   0.231   97.7987   99.5623  117.8184
 AJP  H9   H  HCH1  0   0.244   97.1499  101.7511  119.3988
 AJP  H10  H  HCH1  0   0.235   98.7593  104.0948  118.3667
 AJP  H11  H  HCH1  0   0.223   97.3316  104.3922  116.5875
 AJP  H12  H  HCH1  0   0.211   95.2094  105.1875  117.0071
 AJP  H13  H  HCH1  0   0.218   96.9211  106.0927  118.3525
 AJP  H14  H  HCH2  0   0.221   98.7924  104.7935  121.1107
 AJP  H15  H  HCH2  0   0.213   98.7458  105.9230  119.7684
 AJP  H16  H  HCH2  0   0.220   96.9155  105.8848  122.2090
 AJP  H17  H  HCH2  0   0.236   98.1264  107.0726  121.8146
 AJP  H18  H  HCH1  0   0.201   96.9006  107.8586  119.8916
 AJP  H19  H  HCH1  0   0.220   94.7385  105.7908  120.4197
 AJP  H20  H  HCH2  0   0.206   95.1165  107.7880  118.1621
 AJP  H21  H  HCH2  0   0.228   93.7739  106.6735  118.3382
 AJP  H22  H  HCH2  0   0.225   93.1904  108.9842  119.0709
 AJP  H23  H  HCH2  0   0.213   93.0042  107.8292  120.3720
 AJP  H24  H  HCH1  0   0.212   95.4245  109.6043  119.8848
 AJP  H25  H  HCH2  0   0.238   97.1539  108.5887  122.9587
 AJP  H26  H  HCH2  0   0.220   97.2484  109.5965  121.5209
 AJP  H27  H  HCH1  0   0.198   95.2252  109.8722  123.7827
 AJP  H28  H  HCH1  0   0.217   95.6950  111.6085  121.3376
 AJP  H29  H  HCH2  0   0.236   93.4591  110.8801  120.6198
 AJP  H30  H  HCH2  0   0.226   93.2851  109.8654  122.0384
 AJP  H31  H  HCH1  0   0.185   93.8778  113.3311  121.2545
 AJP  H32  H  HCH1  0   0.230   93.5490  114.0846  124.1892
 AJP  H33  H  HCH1  0   0.207   92.7878  115.6306  121.6878
 AJP  H34  H  HCH1  0   0.263   94.4698  117.2157  122.2908
 AJP  H35  H  HCH1  0   0.221   95.0286  115.3600  120.8434
 AJP  H36  H  HCH2  0   0.229   97.4320  115.1078  121.1448
 AJP  H37  H  HCH2  0   0.208   97.3544  115.7203  122.7903
 AJP  H38  H  HOH1  0   0.454   96.9294  117.7269  121.9688
 AJP  H39  H  HCH1  0   0.208   94.2580  117.9976  124.8042
 AJP  H40  H  HCH1  0   0.257   96.7828  116.6008  125.8154
 AJP  H41  H  HCH1  0   0.239   95.6097  119.1697  126.9518
 AJP  H42  H  HCH1  0   0.212   98.1128  118.9967  125.2414
 AJP  H43  H  HCH1  0   0.237   95.3217  120.0546  124.5887
 AJP  H44  H  HCH2  0   0.221   96.1029  120.4220  122.3503
 AJP  H45  H  HCH2  0   0.223   96.9658  121.4332  123.5064
 AJP  H46  H  HOH1  0   0.461   98.3817  120.3232  121.9838
 AJP  H47  H  HOH1  0   0.457   97.8140  120.7487  126.8648
 AJP  H48  H  HCH1  0   0.205   96.2296  119.2200  129.0369
 AJP  H49  H  HCH1  0   0.216   98.8774  117.7965  129.6163
 AJP  H50  H  HCH1  0   0.213   96.8509  119.0848  131.4970
 AJP  H51  H  HCH1  0   0.213   99.6854  119.9168  130.7657
 AJP  H52  H  HCH2  0   0.262   98.6003  121.8198  129.6373
 AJP  H53  H  HCH2  0   0.223   97.0001  121.2191  130.0996
 AJP  H54  H  HOH1  0   0.451   98.9386  120.5032  132.8943
 AJP  H55  H  HOH1  0   0.454   97.9763  117.3925  132.5051
 AJP  H56  H  HOH1  0   0.473   97.0526  116.4034  129.2787
 AJP  H57  H  HCH1  0   0.230   94.6622  115.5113  128.4778
 AJP  H58  H  HCH1  0   0.242   94.8788  114.5617  125.6059
 AJP  H59  H  HCH1  0   0.244   94.3607  112.8464  128.0644
 AJP  H60  H  HCH1  0   0.234   96.5150  111.8419  127.6290
 AJP  H61  H  HCH1  0   0.250   96.2922  113.7072  129.1380
 AJP  H62  H  HCH2  0   0.231   98.4589  112.7979  128.9555
 AJP  H63  H  HCH2  0   0.227   98.5746  114.5386  129.2136
 AJP  H64  H  HOH1  0   0.471   99.9321  113.5914  127.4386
 AJP  H65  H  HOH1  0   0.457   97.8232  113.1429  126.0319
 AJP  H66  H  HCH1  0   0.205   93.1249  111.1888  127.5361
 AJP  H67  H  HCH1  0   0.242   93.0417  110.4042  124.5763
 AJP  H68  H  HCH1  0   0.221   91.4413  109.5239  127.0179
 AJP  H69  H  HCH1  0   0.215   93.4260  108.0081  125.2773
 AJP  H70  H  HCH1  0   0.230   93.7015  108.9361  128.1727
 AJP  H71  H  HCH2  0   0.217   95.7306  107.8028  126.1870
 AJP  H72  H  HCH2  0   0.224   96.0895  108.3424  127.8353
 AJP  H73  H  HOH1  0   0.469   95.6076  105.9851  127.5137
 AJP  H74  H  HOH1  0   0.451   93.0458  106.5107  127.0776
 AJP  H75  H  HOH1  0   0.458   90.3816  108.2540  125.4945
 AJP  H76  H  HOH1  0   0.462   90.7699  111.2521  125.0984
 AJP  H77  H  HOH1  0   0.449   92.6406  114.0426  126.2320
 AJP  H78  H  HOH1  0   0.448   91.4616  115.8847  123.6416
 AJP  H79  H  HOH1  0   0.452   91.8198  112.8903  123.7158
 AJP  H80  H  HOH1  0   0.442   96.5379  111.6676  124.2556
 AJP  H81  H  HCH3  0   0.240   94.0402  108.1728  123.0845
 AJP  H82  H  HCH3  0   0.237   94.0772  106.7296  122.1008
 AJP  H83  H  HCH3  0   0.231   95.3319  107.0143  123.2969
 AJP  H84  H  HCH3  0   0.236   95.8335  104.2298  121.4745
 AJP  H85  H  HCH3  0   0.240   95.6695  102.9544  120.2899
 AJP  H86  H  HCH3  0   0.222   97.0960  103.0277  121.3209
 AJP  H87  H  HOH1  0   0.450   93.9176  104.1912  118.7062
 AJP  H88  H  HCH3  0   0.229   99.3830  102.0344  120.3454
 AJP  H89  H  HCH3  0   0.225   99.3676  100.6082  119.3187
 AJP  H90  H  HCH3  0   0.222  100.1121  102.1035  118.7468
 AJP  H91  H  HCH2  0   0.227   99.5822  101.5267  114.7363
 AJP  H92  H  HCH2  0   0.193   97.8942  102.0267  114.6722

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
 AJP  C01  C02  single  1.521  0.020  1.521
 AJP  C02  C85  single  1.521  0.020  1.521
 AJP  C02  C03  single  1.525  0.020  1.525
 AJP  C85  O84  single  1.416  0.020  1.416
 AJP  C03  C04  single  1.524  0.020  1.524
 AJP  O84  C05  single  1.406  0.020  1.406
 AJP  C05  C04  single  1.522  0.020  1.522
 AJP  C05  O09  single  1.407  0.020  1.407
 AJP  C05  C06  single  1.534  0.020  1.534
 AJP  O09  C08  single  1.410  0.020  1.410
 AJP  C08  C10  single  1.537  0.020  1.537
 AJP  C08  C07  single  1.550  0.020  1.550
 AJP  C83  C06  single  1.518  0.020  1.518
 AJP  C06  C07  single  1.530  0.020  1.530
 AJP  C10  O82  single  1.407  0.020  1.407
 AJP  C10  C11  single  1.527  0.020  1.527
 AJP  C07  C12  single  1.551  0.020  1.551
 AJP  C11  C12  single  1.543  0.020  1.543
 AJP  C11  C16  single  1.520  0.020  1.520
 AJP  C12  C81  single  1.533  0.020  1.533
 AJP  C12  C13  single  1.529  0.020  1.529
 AJP  C17  C16  single  1.528  0.020  1.528
 AJP  C17  C18  single  1.523  0.020  1.523
 AJP  C13  C14  single  1.531  0.020  1.531
 AJP  C16  C15  single  1.547  0.020  1.547
 AJP  C15  C14  single  1.534  0.020  1.534
 AJP  C15  C20  single  1.551  0.020  1.551
 AJP  C18  C19  single  1.523  0.020  1.523
 AJP  C19  C20  single  1.546  0.020  1.546
 AJP  C19  C24  single  1.526  0.020  1.526
 AJP  C20  C21  single  1.535  0.020  1.535
 AJP  C20  C80  single  1.536  0.020  1.536
 AJP  C21  C22  single  1.523  0.020  1.523
 AJP  C24  C23  single  1.522  0.020  1.522
 AJP  O33  C32  single  1.403  0.020  1.403
 AJP  C23  C22  single  1.524  0.020  1.524
 AJP  C23  O25  single  1.423  0.020  1.423
 AJP  C32  C30  single  1.526  0.020  1.526
 AJP  C22  O79  single  1.408  0.020  1.408
 AJP  C30  O31  single  1.412  0.020  1.412
 AJP  C30  C29  single  1.528  0.020  1.528
 AJP  O31  C26  single  1.407  0.020  1.407
 AJP  C26  O25  single  1.375  0.020  1.375
 AJP  C26  C27  single  1.528  0.020  1.528
 AJP  C29  C28  single  1.526  0.020  1.526
 AJP  C29  O34  single  1.422  0.020  1.422
 AJP  C41  C39  single  1.513  0.020  1.513
 AJP  C41  O42  single  1.407  0.020  1.407
 AJP  C28  C27  single  1.524  0.020  1.524
 AJP  C28  O77  single  1.403  0.020  1.403
 AJP  C27  O78  single  1.406  0.020  1.406
 AJP  O40  C39  single  1.412  0.020  1.412
 AJP  O40  C35  single  1.407  0.020  1.407
 AJP  C39  C38  single  1.524  0.020  1.524
 AJP  O34  C35  single  1.380  0.020  1.380
 AJP  C35  C36  single  1.537  0.020  1.537
 AJP  C38  O43  single  1.402  0.020  1.402
 AJP  C38  C37  single  1.530  0.020  1.530
 AJP  C36  C37  single  1.534  0.020  1.534
 AJP  C36  O54  single  1.418  0.020  1.418
 AJP  C37  O44  single  1.417  0.020  1.417
 AJP  O54  C55  single  1.391  0.020  1.391
 AJP  O76  C56  single  1.407  0.020  1.407
 AJP  O50  C49  single  1.414  0.020  1.414
 AJP  O50  C45  single  1.413  0.020  1.413
 AJP  C56  C55  single  1.526  0.020  1.526
 AJP  C56  C57  single  1.522  0.020  1.522
 AJP  O44  C45  single  1.375  0.020  1.375
 AJP  C55  O60  single  1.404  0.020  1.404
 AJP  C49  C48  single  1.523  0.020  1.523
 AJP  C45  C46  single  1.528  0.020  1.528
 AJP  O60  C59  single  1.420  0.020  1.420
 AJP  O63  C58  single  1.406  0.020  1.406
 AJP  O75  C66  single  1.411  0.020  1.411
 AJP  O64  C57  single  1.414  0.020  1.414
 AJP  O64  C65  single  1.373  0.020  1.373
 AJP  C57  C58  single  1.520  0.020  1.520
 AJP  O62  C61  single  1.414  0.020  1.414
 AJP  C48  O51  single  1.404  0.020  1.404
 AJP  C48  C47  single  1.524  0.020  1.524
 AJP  C58  C59  single  1.531  0.020  1.531
 AJP  C59  C61  single  1.515  0.020  1.515
 AJP  C46  C47  single  1.524  0.020  1.524
 AJP  C46  O53  single  1.402  0.020  1.402
 AJP  C66  C65  single  1.524  0.020  1.524
 AJP  C66  C67  single  1.521  0.020  1.521
 AJP  C65  O70  single  1.405  0.020  1.405
 AJP  C47  O52  single  1.407  0.020  1.407
 AJP  O74  C67  single  1.407  0.020  1.407
 AJP  C67  C68  single  1.525  0.020  1.525
 AJP  O70  C69  single  1.412  0.020  1.412
 AJP  C68  C69  single  1.536  0.020  1.536
 AJP  C68  O73  single  1.404  0.020  1.404
 AJP  C69  C71  single  1.523  0.020  1.523
 AJP  C71  O72  single  1.413  0.020  1.413
 AJP  C01  H1   single  0.970  0.020  1.090
 AJP  C01  H2   single  0.970  0.020  1.090
 AJP  C01  H3   single  0.970  0.020  1.090
 AJP  C02  H4   single  0.970  0.020  1.090
 AJP  C03  H5   single  0.970  0.020  1.090
 AJP  C03  H6   single  0.970  0.020  1.090
 AJP  C04  H7   single  0.970  0.020  1.090
 AJP  C04  H8   single  0.970  0.020  1.090
 AJP  C06  H9   single  0.970  0.020  1.090
 AJP  C07  H10  single  0.970  0.020  1.090
 AJP  C08  H11  single  0.970  0.020  1.090
 AJP  C10  H12  single  0.970  0.020  1.090
 AJP  C11  H13  single  0.970  0.020  1.090
 AJP  C13  H14  single  0.970  0.020  1.090
 AJP  C13  H15  single  0.970  0.020  1.090
 AJP  C14  H16  single  0.970  0.020  1.090
 AJP  C14  H17  single  0.970  0.020  1.090
 AJP  C15  H18  single  0.970  0.020  1.090
 AJP  C16  H19  single  0.970  0.020  1.090
 AJP  C17  H20  single  0.970  0.020  1.090
 AJP  C17  H21  single  0.970  0.020  1.090
 AJP  C18  H22  single  0.970  0.020  1.090
 AJP  C18  H23  single  0.970  0.020  1.090
 AJP  C19  H24  single  0.970  0.020  1.090
 AJP  C21  H25  single  0.970  0.020  1.090
 AJP  C21  H26  single  0.970  0.020  1.090
 AJP  C22  H27  single  0.970  0.020  1.090
 AJP  C23  H28  single  0.970  0.020  1.090
 AJP  C24  H29  single  0.970  0.020  1.090
 AJP  C24  H30  single  0.970  0.020  1.090
 AJP  C26  H31  single  0.970  0.020  1.090
 AJP  C27  H32  single  0.970  0.020  1.090
 AJP  C28  H33  single  0.970  0.020  1.090
 AJP  C29  H34  single  0.970  0.020  1.090
 AJP  C30  H35  single  0.970  0.020  1.090
 AJP  C32  H36  single  0.970  0.020  1.090
 AJP  C32  H37  single  0.970  0.020  1.090
 AJP  O33  H38  single  0.850  0.020  0.980
 AJP  C35  H39  single  0.970  0.020  1.090
 AJP  C36  H40  single  0.970  0.020  1.090
 AJP  C37  H41  single  0.970  0.020  1.090
 AJP  C38  H42  single  0.970  0.020  1.090
 AJP  C39  H43  single  0.970  0.020  1.090
 AJP  C41  H44  single  0.970  0.020  1.090
 AJP  C41  H45  single  0.970  0.020  1.090
 AJP  O42  H46  single  0.850  0.020  0.980
 AJP  O43  H47  single  0.850  0.020  0.980
 AJP  C45  H48  single  0.970  0.020  1.090
 AJP  C46  H49  single  0.970  0.020  1.090
 AJP  C47  H50  single  0.970  0.020  1.090
 AJP  C48  H51  single  0.970  0.020  1.090
 AJP  C49  H52  single  0.970  0.020  1.090
 AJP  C49  H53  single  0.970  0.020  1.090
 AJP  O51  H54  single  0.850  0.020  0.980
 AJP  O52  H55  single  0.850  0.020  0.980
 AJP  O53  H56  single  0.850  0.020  0.980
 AJP  C55  H57  single  0.970  0.020  1.090
 AJP  C56  H58  single  0.970  0.020  1.090
 AJP  C57  H59  single  0.970  0.020  1.090
 AJP  C58  H60  single  0.970  0.020  1.090
 AJP  C59  H61  single  0.970  0.020  1.090
 AJP  C61  H62  single  0.970  0.020  1.090
 AJP  C61  H63  single  0.970  0.020  1.090
 AJP  O62  H64  single  0.850  0.020  0.980
 AJP  O63  H65  single  0.850  0.020  0.980
 AJP  C65  H66  single  0.970  0.020  1.090
 AJP  C66  H67  single  0.970  0.020  1.090
 AJP  C67  H68  single  0.970  0.020  1.090
 AJP  C68  H69  single  0.970  0.020  1.090
 AJP  C69  H70  single  0.970  0.020  1.090
 AJP  C71  H71  single  0.970  0.020  1.090
 AJP  C71  H72  single  0.970  0.020  1.090
 AJP  O72  H73  single  0.850  0.020  0.980
 AJP  O73  H74  single  0.850  0.020  0.980
 AJP  O74  H75  single  0.850  0.020  0.980
 AJP  O75  H76  single  0.850  0.020  0.980
 AJP  O76  H77  single  0.850  0.020  0.980
 AJP  O77  H78  single  0.850  0.020  0.980
 AJP  O78  H79  single  0.850  0.020  0.980
 AJP  O79  H80  single  0.850  0.020  0.980
 AJP  C80  H81  single  0.970  0.020  1.090
 AJP  C80  H82  single  0.970  0.020  1.090
 AJP  C80  H83  single  0.970  0.020  1.090
 AJP  C81  H84  single  0.970  0.020  1.090
 AJP  C81  H85  single  0.970  0.020  1.090
 AJP  C81  H86  single  0.970  0.020  1.090
 AJP  O82  H87  single  0.850  0.020  0.980
 AJP  C83  H88  single  0.970  0.020  1.090
 AJP  C83  H89  single  0.970  0.020  1.090
 AJP  C83  H90  single  0.970  0.020  1.090
 AJP  C85  H91  single  0.970  0.020  1.090
 AJP  C85  H92  single  0.970  0.020  1.090

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
 AJP  H3   C01  H2   107.75  3.000
 AJP  H3   C01  H1   107.61  3.000
 AJP  H2   C01  H1   107.59  3.000
 AJP  H3   C01  C02  111.72  3.000
 AJP  H2   C01  C02  111.01  3.000
 AJP  H1   C01  C02  110.98  3.000
 AJP  H4   C02  C85  108.03  3.000
 AJP  H4   C02  C03  108.21  3.000
 AJP  C85  C02  C03  109.14  3.000
 AJP  H4   C02  C01  108.71  3.000
 AJP  C03  C02  C01  112.11  3.000
 AJP  C85  C02  C01  110.53  3.000
 AJP  H6   C03  H5   106.42  3.000
 AJP  H6   C03  C04  110.03  3.000
 AJP  H5   C03  C04  110.18  3.000
 AJP  H6   C03  C02  110.22  3.000
 AJP  H5   C03  C02  109.37  3.000
 AJP  C04  C03  C02  110.54  3.000
 AJP  H8   C04  H7   106.70  3.000
 AJP  H8   C04  C05  108.17  3.000
 AJP  H7   C04  C05  109.18  3.000
 AJP  H8   C04  C03  109.47  3.000
 AJP  H7   C04  C03  111.27  3.000
 AJP  C05  C04  C03  111.86  3.000
 AJP  O84  C05  O09  110.48  3.000
 AJP  O09  C05  C06  104.36  3.000
 AJP  O84  C05  C06  107.65  3.000
 AJP  C06  C05  C04  114.54  3.000
 AJP  O09  C05  C04  108.60  3.000
 AJP  O84  C05  C04  111.01  3.000
 AJP  H9   C06  C83  108.10  3.000
 AJP  H9   C06  C07  109.95  3.000
 AJP  C83  C06  C07  114.76  3.000
 AJP  H9   C06  C05  105.18  3.000
 AJP  C07  C06  C05  102.49  3.000
 AJP  C83  C06  C05  115.85  3.000
 AJP  H10  C07  C12  108.30  3.000
 AJP  H10  C07  C08  109.45  3.000
 AJP  C12  C07  C08  106.21  3.000
 AJP  H10  C07  C06  108.93  3.000
 AJP  C12  C07  C06  120.30  3.000
 AJP  C08  C07  C06  103.19  3.000
 AJP  H11  C08  C10  107.29  3.000
 AJP  H11  C08  O09  110.21  3.000
 AJP  C10  C08  O09  114.16  3.000
 AJP  H11  C08  C07  110.44  3.000
 AJP  C10  C08  C07  107.39  3.000
 AJP  O09  C08  C07  107.32  3.000
 AJP  C08  O09  C05  108.76  3.000
 AJP  H12  C10  O82  110.09  3.000
 AJP  H12  C10  C11  110.93  3.000
 AJP  O82  C10  C11  115.18  3.000
 AJP  H12  C10  C08  110.49  3.000
 AJP  C11  C10  C08   99.35  3.000
 AJP  O82  C10  C08  110.36  3.000
 AJP  H13  C11  C16  105.42  3.000
 AJP  H13  C11  C12  105.42  3.000
 AJP  C16  C11  C12  114.06  3.000
 AJP  H13  C11  C10  103.55  3.000
 AJP  C16  C11  C10  121.12  3.000
 AJP  C12  C11  C10  105.74  3.000
 AJP  C81  C12  C13  108.46  3.000
 AJP  C13  C12  C11  106.34  3.000
 AJP  C81  C12  C11  114.35  3.000
 AJP  C13  C12  C07  114.18  3.000
 AJP  C81  C12  C07  112.59  3.000
 AJP  C11  C12  C07  100.73  3.000
 AJP  H15  C13  H14  106.44  3.000
 AJP  H15  C13  C14  109.41  3.000
 AJP  H14  C13  C14  109.48  3.000
 AJP  H15  C13  C12  109.03  3.000
 AJP  H14  C13  C12  110.91  3.000
 AJP  C14  C13  C12  111.44  3.000
 AJP  H17  C14  H16  105.72  3.000
 AJP  H17  C14  C15  109.37  3.000
 AJP  H16  C14  C15  110.40  3.000
 AJP  H17  C14  C13  108.13  3.000
 AJP  H16  C14  C13  109.14  3.000
 AJP  C15  C14  C13  113.75  3.000
 AJP  H18  C15  C20  105.84  3.000
 AJP  H18  C15  C16  105.29  3.000
 AJP  C20  C15  C16  111.80  3.000
 AJP  H18  C15  C14  106.43  3.000
 AJP  C20  C15  C14  113.78  3.000
 AJP  C16  C15  C14  112.90  3.000
 AJP  H19  C16  C17  107.96  3.000
 AJP  H19  C16  C15  109.28  3.000
 AJP  C17  C16  C15  110.09  3.000
 AJP  H19  C16  C11  109.44  3.000
 AJP  C15  C16  C11  107.92  3.000
 AJP  C17  C16  C11  112.13  3.000
 AJP  H21  C17  H20  106.38  3.000
 AJP  H21  C17  C18  109.69  3.000
 AJP  H20  C17  C18  109.09  3.000
 AJP  H21  C17  C16  110.45  3.000
 AJP  H20  C17  C16  108.62  3.000
 AJP  C18  C17  C16  112.41  3.000
 AJP  H23  C18  H22  106.14  3.000
 AJP  H23  C18  C19  110.10  3.000
 AJP  H22  C18  C19  109.38  3.000
 AJP  H23  C18  C17  110.28  3.000
 AJP  H22  C18  C17  109.70  3.000
 AJP  C19  C18  C17  111.10  3.000
 AJP  H24  C19  C24  106.67  3.000
 AJP  H24  C19  C20  105.79  3.000
 AJP  C24  C19  C20  112.47  3.000
 AJP  H24  C19  C18  106.72  3.000
 AJP  C24  C19  C18  112.53  3.000
 AJP  C20  C19  C18  112.09  3.000
 AJP  C80  C20  C21  109.06  3.000
 AJP  C80  C20  C19  112.02  3.000
 AJP  C21  C20  C19  107.32  3.000
 AJP  C80  C20  C15  111.01  3.000
 AJP  C21  C20  C15  110.07  3.000
 AJP  C19  C20  C15  107.28  3.000
 AJP  H26  C21  H25  106.80  3.000
 AJP  H26  C21  C22  108.25  3.000
 AJP  H25  C21  C22  107.79  3.000
 AJP  H26  C21  C20  109.12  3.000
 AJP  H25  C21  C20  110.60  3.000
 AJP  C22  C21  C20  114.00  3.000
 AJP  H27  C22  O79  110.24  3.000
 AJP  H27  C22  C23  107.89  3.000
 AJP  O79  C22  C23  112.41  3.000
 AJP  H27  C22  C21  108.96  3.000
 AJP  O79  C22  C21  107.15  3.000
 AJP  C23  C22  C21  110.17  3.000
 AJP  H28  C23  O25  110.30  3.000
 AJP  H28  C23  C24  109.07  3.000
 AJP  O25  C23  C24  110.79  3.000
 AJP  H28  C23  C22  107.88  3.000
 AJP  O25  C23  C22  107.60  3.000
 AJP  C24  C23  C22  111.16  3.000
 AJP  H30  C24  H29  106.37  3.000
 AJP  H30  C24  C23  109.78  3.000
 AJP  H29  C24  C23  109.47  3.000
 AJP  H30  C24  C19  110.67  3.000
 AJP  H29  C24  C19  109.32  3.000
 AJP  C23  C24  C19  111.11  3.000
 AJP  C26  O25  C23  117.80  3.000
 AJP  H31  C26  O31  109.42  3.000
 AJP  H31  C26  C27  110.00  3.000
 AJP  O31  C26  C27  109.77  3.000
 AJP  H31  C26  O25  111.88  3.000
 AJP  C27  C26  O25  107.67  3.000
 AJP  O31  C26  O25  108.07  3.000
 AJP  H32  C27  O78  110.63  3.000
 AJP  H32  C27  C28  108.44  3.000
 AJP  O78  C27  C28  108.61  3.000
 AJP  H32  C27  C26  106.91  3.000
 AJP  O78  C27  C26  111.85  3.000
 AJP  C28  C27  C26  110.34  3.000
 AJP  H33  C28  O77  110.77  3.000
 AJP  H33  C28  C29  106.09  3.000
 AJP  O77  C28  C29  109.06  3.000
 AJP  H33  C28  C27  107.84  3.000
 AJP  O77  C28  C27  112.11  3.000
 AJP  C29  C28  C27  110.80  3.000
 AJP  H34  C29  O34  111.46  3.000
 AJP  H34  C29  C30  109.05  3.000
 AJP  O34  C29  C30  108.30  3.000
 AJP  H34  C29  C28  108.63  3.000
 AJP  O34  C29  C28  111.18  3.000
 AJP  C30  C29  C28  108.15  3.000
 AJP  H35  C30  C32  108.21  3.000
 AJP  H35  C30  O31  110.42  3.000
 AJP  C32  C30  O31  106.21  3.000
 AJP  H35  C30  C29  107.16  3.000
 AJP  O31  C30  C29  109.93  3.000
 AJP  C32  C30  C29  114.90  3.000
 AJP  C30  O31  C26  113.71  3.000
 AJP  H37  C32  H36  106.83  3.000
 AJP  H37  C32  O33  112.31  3.000
 AJP  H36  C32  O33  107.67  3.000
 AJP  H37  C32  C30  109.68  3.000
 AJP  H36  C32  C30  107.67  3.000
 AJP  O33  C32  C30  112.40  3.000
 AJP  H38  O33  C32  108.09  3.000
 AJP  C35  O34  C29  118.62  3.000
 AJP  H39  C35  O40  109.43  3.000
 AJP  H39  C35  C36  110.78  3.000
 AJP  O40  C35  C36  108.82  3.000
 AJP  H39  C35  O34  112.11  3.000
 AJP  C36  C35  O34  108.37  3.000
 AJP  O40  C35  O34  107.21  3.000
 AJP  H40  C36  O54  112.33  3.000
 AJP  H40  C36  C37  109.14  3.000
 AJP  O54  C36  C37  105.10  3.000
 AJP  H40  C36  C35  107.06  3.000
 AJP  O54  C36  C35  112.23  3.000
 AJP  C37  C36  C35  110.99  3.000
 AJP  H41  C37  O44  110.48  3.000
 AJP  H41  C37  C38  107.41  3.000
 AJP  O44  C37  C38  110.43  3.000
 AJP  H41  C37  C36  107.96  3.000
 AJP  O44  C37  C36  106.25  3.000
 AJP  C38  C37  C36  114.30  3.000
 AJP  H42  C38  O43  111.72  3.000
 AJP  H42  C38  C39  108.85  3.000
 AJP  O43  C38  C39  107.46  3.000
 AJP  H42  C38  C37  108.31  3.000
 AJP  O43  C38  C37  112.23  3.000
 AJP  C39  C38  C37  108.16  3.000
 AJP  H43  C39  C41  106.91  3.000
 AJP  H43  C39  O40  110.35  3.000
 AJP  C41  C39  O40  108.22  3.000
 AJP  H43  C39  C38  108.85  3.000
 AJP  O40  C39  C38  107.67  3.000
 AJP  C41  C39  C38  114.83  3.000
 AJP  C39  O40  C35  114.48  3.000
 AJP  H45  C41  H44  106.90  3.000
 AJP  H45  C41  O42  112.28  3.000
 AJP  H44  C41  O42  111.72  3.000
 AJP  H45  C41  C39  108.40  3.000
 AJP  H44  C41  C39  108.21  3.000
 AJP  O42  C41  C39  109.19  3.000
 AJP  H46  O42  C41  108.45  3.000
 AJP  H47  O43  C38  109.33  3.000
 AJP  C45  O44  C37  118.87  3.000
 AJP  H48  C45  O50  109.53  3.000
 AJP  H48  C45  C46  109.94  3.000
 AJP  O50  C45  C46  109.76  3.000
 AJP  H48  C45  O44  111.43  3.000
 AJP  C46  C45  O44  108.08  3.000
 AJP  O50  C45  O44  108.05  3.000
 AJP  H49  C46  O53  111.59  3.000
 AJP  H49  C46  C47  108.69  3.000
 AJP  O53  C46  C47  108.16  3.000
 AJP  H49  C46  C45  107.64  3.000
 AJP  O53  C46  C45  111.33  3.000
 AJP  C47  C46  C45  109.39  3.000
 AJP  H50  C47  O52  110.89  3.000
 AJP  H50  C47  C48  107.85  3.000
 AJP  O52  C47  C48  107.54  3.000
 AJP  H50  C47  C46  108.13  3.000
 AJP  O52  C47  C46  112.26  3.000
 AJP  C48  C47  C46  110.08  3.000
 AJP  H51  C48  O51  111.18  3.000
 AJP  H51  C48  C49  108.35  3.000
 AJP  O51  C48  C49  107.28  3.000
 AJP  H51  C48  C47  108.37  3.000
 AJP  O51  C48  C47  112.15  3.000
 AJP  C49  C48  C47  109.42  3.000
 AJP  H53  C49  H52  107.98  3.000
 AJP  H53  C49  O50  110.86  3.000
 AJP  H52  C49  O50  107.07  3.000
 AJP  H53  C49  C48  109.92  3.000
 AJP  H52  C49  C48  110.82  3.000
 AJP  O50  C49  C48  110.13  3.000
 AJP  C49  O50  C45  112.86  3.000
 AJP  H54  O51  C48  108.16  3.000
 AJP  H55  O52  C47  108.83  3.000
 AJP  H56  O53  C46  108.56  3.000
 AJP  C55  O54  C36  121.91  3.000
 AJP  H57  C55  O60  109.77  3.000
 AJP  H57  C55  C56  108.04  3.000
 AJP  O60  C55  C56  112.21  3.000
 AJP  H57  C55  O54  104.95  3.000
 AJP  O60  C55  O54  109.41  3.000
 AJP  C56  C55  O54  112.20  3.000
 AJP  H58  C56  O76  111.64  3.000
 AJP  H58  C56  C57  107.54  3.000
 AJP  O76  C56  C57  111.62  3.000
 AJP  H58  C56  C55  108.26  3.000
 AJP  C57  C56  C55  111.94  3.000
 AJP  O76  C56  C55  105.84  3.000
 AJP  H59  C57  O64  110.12  3.000
 AJP  H59  C57  C58  108.04  3.000
 AJP  O64  C57  C58  113.14  3.000
 AJP  H59  C57  C56  109.72  3.000
 AJP  C58  C57  C56  110.08  3.000
 AJP  O64  C57  C56  105.72  3.000
 AJP  H60  C58  O63  111.62  3.000
 AJP  H60  C58  C59  107.22  3.000
 AJP  O63  C58  C59  113.09  3.000
 AJP  H60  C58  C57  109.50  3.000
 AJP  C59  C58  C57  106.59  3.000
 AJP  O63  C58  C57  108.65  3.000
 AJP  H61  C59  C61  106.25  3.000
 AJP  H61  C59  O60  110.06  3.000
 AJP  C61  C59  O60  108.42  3.000
 AJP  H61  C59  C58  107.34  3.000
 AJP  C61  C59  C58  113.64  3.000
 AJP  O60  C59  C58  111.00  3.000
 AJP  C59  O60  C55  115.04  3.000
 AJP  H63  C61  H62  107.17  3.000
 AJP  H63  C61  O62  111.29  3.000
 AJP  H62  C61  O62  111.76  3.000
 AJP  H63  C61  C59  109.40  3.000
 AJP  H62  C61  C59  107.25  3.000
 AJP  O62  C61  C59  109.85  3.000
 AJP  H64  O62  C61  108.93  3.000
 AJP  H65  O63  C58  107.51  3.000
 AJP  C65  O64  C57  117.95  3.000
 AJP  H66  C65  O70  109.76  3.000
 AJP  H66  C65  C66  109.51  3.000
 AJP  O70  C65  C66  109.34  3.000
 AJP  H66  C65  O64  110.84  3.000
 AJP  O70  C65  O64  108.24  3.000
 AJP  C66  C65  O64  109.13  3.000
 AJP  H67  C66  O75  110.60  3.000
 AJP  H67  C66  C67  109.04  3.000
 AJP  O75  C66  C67  111.94  3.000
 AJP  H67  C66  C65  108.71  3.000
 AJP  C67  C66  C65  107.74  3.000
 AJP  O75  C66  C65  108.73  3.000
 AJP  H68  C67  O74  110.64  3.000
 AJP  H68  C67  C68  107.96  3.000
 AJP  O74  C67  C68  112.40  3.000
 AJP  H68  C67  C66  108.28  3.000
 AJP  C68  C67  C66  110.16  3.000
 AJP  O74  C67  C66  107.33  3.000
 AJP  H69  C68  O73  111.42  3.000
 AJP  H69  C68  C69  107.84  3.000
 AJP  O73  C68  C69  112.14  3.000
 AJP  H69  C68  C67  108.11  3.000
 AJP  O73  C68  C67  107.19  3.000
 AJP  C69  C68  C67  110.07  3.000
 AJP  H70  C69  C71  109.65  3.000
 AJP  H70  C69  O70  110.30  3.000
 AJP  C71  C69  O70  105.22  3.000
 AJP  H70  C69  C68  108.48  3.000
 AJP  C71  C69  C68  112.59  3.000
 AJP  O70  C69  C68  110.58  3.000
 AJP  C69  O70  C65  114.09  3.000
 AJP  H72  C71  H71  107.66  3.000
 AJP  H72  C71  O72  111.31  3.000
 AJP  H71  C71  O72  111.46  3.000
 AJP  H72  C71  C69  109.21  3.000
 AJP  H71  C71  C69  108.52  3.000
 AJP  O72  C71  C69  108.62  3.000
 AJP  H73  O72  C71  108.82  3.000
 AJP  H74  O73  C68  107.13  3.000
 AJP  H75  O74  C67  108.75  3.000
 AJP  H76  O75  C66  108.19  3.000
 AJP  H77  O76  C56  108.68  3.000
 AJP  H78  O77  C28  107.85  3.000
 AJP  H79  O78  C27  108.13  3.000
 AJP  H80  O79  C22  110.08  3.000
 AJP  H83  C80  H82  107.36  3.000
 AJP  H83  C80  H81  106.54  3.000
 AJP  H82  C80  H81  106.65  3.000
 AJP  H83  C80  C20  110.85  3.000
 AJP  H82  C80  C20  112.97  3.000
 AJP  H81  C80  C20  112.11  3.000
 AJP  H86  C81  H85  107.91  3.000
 AJP  H86  C81  H84  106.65  3.000
 AJP  H85  C81  H84  106.99  3.000
 AJP  H86  C81  C12  109.79  3.000
 AJP  H85  C81  C12  113.08  3.000
 AJP  H84  C81  C12  112.13  3.000
 AJP  H87  O82  C10  108.11  3.000
 AJP  H90  C83  H89  108.09  3.000
 AJP  H90  C83  H88  107.46  3.000
 AJP  H89  C83  H88  107.23  3.000
 AJP  H90  C83  C06  111.94  3.000
 AJP  H89  C83  C06  111.75  3.000
 AJP  H88  C83  C06  110.17  3.000
 AJP  C85  O84  C05  115.39  3.000
 AJP  H92  C85  H91  107.04  3.000
 AJP  H92  C85  O84  110.89  3.000
 AJP  H91  C85  O84  106.00  3.000
 AJP  H92  C85  C02  109.49  3.000
 AJP  H91  C85  C02  110.61  3.000
 AJP  O84  C85  C02  112.61  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
 AJP  Var_01  C05  O84  C85  C02   -57.60  30.0  1
 AJP  Var_02  C05  C04  C03  C02    52.15  30.0  1
 AJP  Var_03  C15  C14  C13  C12   -53.33  30.0  1
 AJP  Var_04  C19  C18  C17  C16    54.20  30.0  1
 AJP  Var_05  C48  C49  O50  C45    62.82  30.0  1
 AJP  Var_06  H7   C04  C03  C02   174.57  30.0  1
 AJP  Var_07  H8   C04  C03  C02   -67.73  30.0  1
 AJP  Var_08  H91  C85  O84  C05  -178.68  30.0  1
 AJP  Var_09  H92  C85  O84  C05    65.48  30.0  1
 AJP  Var_10  H5   C03  C04  C05   -68.85  30.0  1
 AJP  Var_11  H6   C03  C04  C05   174.11  30.0  1
 AJP  Var_12  H16  C14  C13  C12    70.43  30.0  1
 AJP  Var_13  H17  C14  C13  C12  -175.02  30.0  1
 AJP  Var_14  H14  C13  C14  C15  -176.39  30.0  1
 AJP  Var_15  H15  C13  C14  C15    67.32  30.0  1
 AJP  Var_16  H22  C18  C17  C16   175.26  30.0  1
 AJP  Var_17  H23  C18  C17  C16   -68.17  30.0  1
 AJP  Var_18  H20  C17  C18  C19   -66.34  30.0  1
 AJP  Var_19  H21  C17  C18  C19   177.50  30.0  1
 AJP  Var_20  H52  C49  O50  C45  -176.61  30.0  1
 AJP  Var_21  H53  C49  O50  C45   -59.05  30.0  1

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
 AJP  chir_01  C02  C01  C85  C03  negativ
 AJP  chir_02  C05  O84  C06  C04  positiv
 AJP  chir_03  C06  C05  C83  C07  negativ
 AJP  chir_04  C07  C12  C06  C08  negativ
 AJP  chir_05  C08  O09  C10  C07  negativ
 AJP  chir_06  C10  O82  C11  C08  negativ
 AJP  chir_07  C11  C16  C12  C10  negativ
 AJP  chir_08  C12  C11  C07  C13  negativ
 AJP  chir_09  C15  C16  C14  C20  positiv
 AJP  chir_10  C16  C15  C17  C11  negativ
 AJP  chir_11  C19  C18  C20  C24  positiv
 AJP  chir_12  C20  C19  C21  C15  positiv
 AJP  chir_13  C22  O79  C23  C21  negativ
 AJP  chir_14  C23  O25  C24  C22  positiv
 AJP  chir_15  C26  O31  O25  C27  negativ
 AJP  chir_16  C27  O78  C26  C28  negativ
 AJP  chir_17  C28  O77  C27  C29  positiv
 AJP  chir_18  C29  O34  C30  C28  negativ
 AJP  chir_19  C30  O31  C29  C32  negativ
 AJP  chir_20  C35  O40  O34  C36  negativ
 AJP  chir_21  C36  O54  C37  C35  positiv
 AJP  chir_22  C37  O44  C38  C36  negativ
 AJP  chir_23  C38  O43  C37  C39  negativ
 AJP  chir_24  C39  O40  C38  C41  negativ
 AJP  chir_25  C45  O50  O44  C46  negativ
 AJP  chir_26  C46  O53  C45  C47  negativ
 AJP  chir_27  C47  O52  C46  C48  positiv
 AJP  chir_28  C48  O51  C47  C49  negativ
 AJP  chir_29  C55  O54  C56  O60  negativ
 AJP  chir_30  C56  O76  C55  C57  negativ
 AJP  chir_31  C57  O64  C58  C56  negativ
 AJP  chir_32  C58  O63  C59  C57  negativ
 AJP  chir_33  C59  O60  C58  C61  negativ
 AJP  chir_34  C65  O64  O70  C66  positiv
 AJP  chir_35  C66  O75  C65  C67  negativ
 AJP  chir_36  C67  O74  C66  C68  positiv
 AJP  chir_37  C68  O73  C69  C67  positiv
 AJP  chir_38  C69  O70  C68  C71  negativ

