# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Dec  2 17:59:57 2022
#   Inital geometry file: a 463 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[NH2+][C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]6C[C@](C)([NH3+])[C@@H](O)[C@H](C)O6)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c8ccc(O)c(c8)c9c(O)cc(O)cc9[C@H](NC7=O)C(O)=O)c3O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O[C@H]%11C[C@](C)([NH3+])[C@@H](O)[C@H](C)O%11)c(Cl)c2
#
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
 VAX  VAX  "4-EPI-VANCOSAMINYL DERIVATIVE OF VANCOMYCIN"  ligand  202  111  .  2023-02-16  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_VAX
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
 VAX  C1    C   CH3   0  -0.538   3.9689  11.8565   0.5548
 VAX  N2    N   NT2   1  -0.648   3.9744  11.1404  -0.7458
 VAX  C3    C   CH1   0  -0.261   3.1820   9.8813  -0.7634
 VAX  C6    C   CH2   0  -0.450   3.5695   9.0198  -1.9684
 VAX  C7    C   CH1   0  -0.254   4.8934   8.2609  -1.8415
 VAX  C8    C   CH3   0  -0.657   4.8281   7.1873  -0.7608
 VAX  C9    C   CH3   0  -0.653   5.2308   7.6410  -3.1937
 VAX  C4    C   C     0   0.582   1.7102  10.2710  -0.8697
 VAX  O5    O   O     0  -0.438   1.3775  11.2681  -1.4790
 VAX  N10   N   NH1   0  -0.677   0.8629   9.3883  -0.3047
 VAX  C11   C   CH1   0  -0.259  -0.5729   9.4542  -0.4357
 VAX  C14   C   CH1   0  -0.015  -1.2669   9.6230   0.9415
 VAX  O15   O   OH1   0  -0.642  -0.8584  10.8115   1.5557
 VAX  C16   C   CR6   0   0.102  -1.0738   8.3923   1.8010
 VAX  C17   C   CR16  0  -0.266  -2.0638   7.4157   1.8222
 VAX  C19   C   CR6   0  -0.092  -1.8383   6.2052   2.4563
 VAX  CL2   CL  CL    0  -0.077  -3.0440   4.9746   2.4313
 VAX  C21   C   CR6   0   0.344  -0.6116   5.9473   3.0527
 VAX  O22   O   O2    0  -0.511  -0.3150   4.6956   3.5144
 VAX  C20   C   CR16  0  -0.268   0.3403   6.9492   3.1197
 VAX  C18   C   CR16  0  -0.344   0.1035   8.1712   2.5122
 VAX  C12   C   C     0   0.575  -1.1639   8.2930  -1.2437
 VAX  O13   O   O     0  -0.460  -2.3707   8.1582  -1.3254
 VAX  N24   N   NH1   0  -0.662  -0.2754   7.5012  -1.8699
 VAX  C25   C   CH1   0  -0.210  -0.6382   6.5285  -2.8731
 VAX  C28   C   CH2   0  -0.605   0.3540   6.6036  -4.0346
 VAX  C29   C   C     0   0.533   0.3376   7.9733  -4.6915
 VAX  O30   O   O     0  -0.475  -0.7023   8.5896  -4.8599
 VAX  N31   N   NH2   0  -0.804   1.5366   8.4280  -5.0796
 VAX  C26   C   C     0   0.569  -0.6672   5.0823  -2.3783
 VAX  O27   O   O     0  -0.459  -1.4723   4.2927  -2.8367
 VAX  N32   N   NH1   0  -0.642   0.2887   4.7430  -1.4879
 VAX  C33   C   CH1   0  -0.238   0.5624   3.3747  -1.1414
 VAX  C36   C   CR6   0   0.105   0.7688   3.1849   0.3552
 VAX  C38   C   CR16  0  -0.409   0.1942   4.0814   1.2383
 VAX  C40   C   CR6   0   0.347   0.2800   3.8637   2.6074
 VAX  C41   C   CR6   0   0.221   0.9740   2.7698   3.1200
 VAX  O42   O   O2    0  -0.499   0.9767   2.4792   4.4479
 VAX  C39   C   CR6   0   0.318   1.6012   1.9105   2.2168
 VAX  C37   C   CR16  0  -0.395   1.4679   2.0913   0.8478
 VAX  C34   C   C     0   0.526   1.7989   2.8791  -1.8954
 VAX  O35   O   O     0  -0.451   2.8034   3.5612  -1.9904
 VAX  N43   N   NH1   0  -0.625   1.6926   1.6289  -2.3697
 VAX  C44   C   CH1   0  -0.328   2.8467   0.8544  -2.7433
 VAX  C47   C   CR6   0   0.178   3.2827   0.9723  -4.1880
 VAX  C48   C   CR16  0  -0.351   4.5965   1.2929  -4.4853
 VAX  C50   C   CR6   0  -0.048   5.1087   1.2113  -5.7761
 VAX  C52   C   CR6   0   0.318   4.2426   0.8653  -6.8147
 VAX  O53   O   OH1   0  -0.610   4.6494   0.7566  -8.0907
 VAX  C51   C   CR16  0  -0.321   2.8990   0.6027  -6.5394
 VAX  C49   C   CR16  0  -0.288   2.4312   0.6391  -5.2399
 VAX  C45   C   C     0   0.563   2.5050  -0.6196  -2.4857
 VAX  O46   O   O     0  -0.464   1.3403  -0.9784  -2.4383
 VAX  N54   N   NH1   0  -0.608   3.5198  -1.4949  -2.3882
 VAX  C55   C   CH1   0  -0.279   4.9282  -1.2238  -2.3074
 VAX  C58   C   CH1   0   0.016   5.5222  -1.8345  -1.0219
 VAX  O59   O   O2    0  -0.502   5.3640  -3.2240  -1.0977
 VAX  C60   C   C     0   0.062   4.7738  -1.2174   0.1425
 VAX  C61   C   C1    0  -0.285   3.6429  -1.8128   0.6887
 VAX  C63   C   C1    0  -0.302   2.8383  -1.1123   1.5751
 VAX  C65   C   C     0   0.349   3.1535   0.1883   1.9305
 VAX  O66   O   O2    0  -0.485   2.3139   0.8818   2.7540
 VAX  C64   C   C     0  -0.090   4.3239   0.7612   1.4376
 VAX  CL6   CL  CL    0  -0.080   4.7565   2.3681   1.8858
 VAX  C62   C   C1    0  -0.255   5.1286   0.0608   0.5555
 VAX  C56   C   C     0   0.598   5.5985  -1.6715  -3.6128
 VAX  O57   O   O     0  -0.454   5.1571  -2.5884  -4.2795
 VAX  N68   N   NH1   0  -0.623   6.6407  -0.9202  -4.0147
 VAX  C69   C   CH1   0  -0.253   7.0487  -0.9312  -5.3997
 VAX  C72   C   CR6   0   0.125   7.5162   0.4530  -5.8181
 VAX  C73   C   CR6   0  -0.166   6.5538   1.4518  -6.0166
 VAX  C75   C   CR6   0   0.387   6.9899   2.7301  -6.3856
 VAX  O79   O   OH1   0  -0.611   6.0431   3.6653  -6.5586
 VAX  C76   C   CR16  0  -0.479   8.3401   3.0077  -6.5582
 VAX  C77   C   CR6   0   0.406   9.2777   2.0060  -6.3476
 VAX  O78   O   OH1   0  -0.623  10.5701   2.3250  -6.5164
 VAX  C74   C   CR16  0  -0.463   8.8667   0.7283  -5.9703
 VAX  C70   C   C     0   0.521   8.0621  -2.0157  -5.7373
 VAX  O71   O   O     0  -0.414   8.1863  -2.4569  -6.8492
 VAX  O80   O   OH1   0  -0.578   8.7769  -2.3983  -4.6936
 VAX  C81   C   CH1   0   0.276   6.1622  -3.9748  -0.2197
 VAX  O82   O   O2    0  -0.488   7.4945  -3.9882  -0.6198
 VAX  C83   C   CH1   0  -0.004   7.7869  -4.6998  -1.8167
 VAX  C84   C   CH3   0  -0.700   9.2814  -4.5915  -2.0395
 VAX  C85   C   CH1   0   0.083   7.3377  -6.1607  -1.6753
 VAX  O86   O   OH1   0  -0.660   7.5602  -6.8989  -2.8464
 VAX  C87   C   CT    0  -0.038   5.8425  -6.2283  -1.3474
 VAX  N88   N   NT3   1  -0.788   5.5383  -7.6572  -0.9755
 VAX  C89   C   CH3   0  -0.659   4.9366  -5.8957  -2.5280
 VAX  C90   C   CH2   0  -0.467   5.5791  -5.3748  -0.1084
 VAX  C1'   C   CH1   0   0.299   1.7505   3.2575   5.3110
 VAX  C2'   C   CH1   0  -0.016   1.2554   2.9922   6.7300
 VAX  O2'   O   O2    0  -0.505  -0.0433   3.5116   6.8722
 VAX  C3'   C   CH1   0  -0.006   2.1841   3.6810   7.7224
 VAX  O3'   O   OH1   0  -0.665   1.7689   3.3221   9.0185
 VAX  C4'   C   CH1   0   0.028   3.6421   3.2995   7.4641
 VAX  O4'   O   OH1   0  -0.671   4.5119   4.0600   8.2682
 VAX  C5'   C   CH1   0  -0.014   3.9749   3.5860   5.9999
 VAX  O5'   O   O2    0  -0.487   3.0797   2.8548   5.1792
 VAX  C6'   C   CH2   0  -0.177   5.3895   3.2302   5.5987
 VAX  O6'   O   OH1   0  -0.667   5.6205   1.8630   5.8315
 VAX  C1B   C   CH1   0   0.267  -0.9970   2.7263   7.5219
 VAX  C2B   C   CH2   0  -0.453  -1.8834   3.6234   8.3770
 VAX  C3B   C   CT    0  -0.039  -2.8443   4.4635   7.5407
 VAX  N3'   N   NT3   1  -0.787  -3.8602   5.0597   8.4799
 VAX  C3M   C   CH3   0  -0.653  -2.1795   5.6412   6.8368
 VAX  C4B   C   CH1   0   0.083  -3.6055   3.5302   6.5943
 VAX  O4B   O   OH1   0  -0.660  -4.4479   4.3198   5.7989
 VAX  C5B   C   CH1   0  -0.004  -2.6125   2.7063   5.7614
 VAX  O5B   O   O2    0  -0.489  -1.7551   1.9714   6.6239
 VAX  C5M   C   CH3   0  -0.698  -3.3140   1.7014   4.8711
 VAX  H11A  H   HCH3  0   0.292   2.9483  12.1084   0.8252
 VAX  H12   H   HCH3  0   0.295   4.4101  11.2118   1.3081
 VAX  H13   H   HCH3  0   0.299   4.5545  12.7638   0.4484
 VAX  HN21  H   HNT2  0   0.480   4.9421  10.9411  -1.0076
 VAX  HN22  H   HNT2  0   0.465   3.6104  11.7603  -1.4767
 VAX  H3    H   HCH1  0   0.333   3.3889   9.3647   0.1758
 VAX  H61A  H   HCH2  0   0.276   3.5722   9.6526  -2.8612
 VAX  H62A  H   HCH2  0   0.276   2.7819   8.2799  -2.1281
 VAX  H7    H   HCH1  0   0.234   5.6983   8.9611  -1.5876
 VAX  H81A  H   HCH3  0   0.239   5.7764   6.6531  -0.6946
 VAX  H82   H   HCH3  0   0.234   4.6220   7.5953   0.2296
 VAX  H83A  H   HCH3  0   0.221   4.0497   6.4540  -0.9884
 VAX  H91   H   HCH3  0   0.233   5.3448   8.4027  -3.9662
 VAX  H92   H   HCH3  0   0.224   4.4404   6.9568  -3.5123
 VAX  H93   H   HCH3  0   0.237   6.1610   7.0742  -3.1439
 VAX  HN0   H   HNH1  0   0.434   1.2601   8.6222   0.2241
 VAX  H11   H   HCH1  0   0.328  -0.8018  10.3540  -1.0139
 VAX  H14   H   HCH1  0   0.278  -2.3324   9.7422   0.7406
 VAX  HO5   H   HOH1  0   0.458   0.0992  10.8237   1.6626
 VAX  H17   H   HCR6  0   0.286  -3.0055   7.5815   1.3162
 VAX  H20   H   HCR6  0   0.292   1.2826   6.7555   3.6167
 VAX  H18   H   HCR6  0   0.277   0.8742   8.9290   2.5822
 VAX  HN4   H   HNH1  0   0.426   0.7009   7.7312  -1.7795
 VAX  H25   H   HCH1  0   0.297  -1.6402   6.7578  -3.2335
 VAX  H281  H   HCH2  0   0.311   0.0780   5.8648  -4.7918
 VAX  H282  H   HCH2  0   0.278   1.3576   6.3376  -3.6911
 VAX  HN11  H   HNH2  0   0.414   2.3825   7.9049  -4.9301
 VAX  HN12  H   HNH2  0   0.402   1.6141   9.3028  -5.5735
 VAX  HN2   H   HNH1  0   0.407   0.9706   5.4333  -1.2090
 VAX  H33   H   HCH1  0   0.311  -0.3121   2.7903  -1.4366
 VAX  H38   H   HCR6  0   0.292  -0.3352   4.9378   0.8466
 VAX  H37   H   HCR6  0   0.299   1.9167   1.3734   0.1752
 VAX  HN3   H   HNH1  0   0.412   0.8248   1.1203  -2.2676
 VAX  H44   H   HCH1  0   0.303   3.6737   1.1759  -2.1050
 VAX  H48   H   HCR6  0   0.273   5.2671   1.5940  -3.6884
 VAX  HO3   H   HOH1  0   0.476   5.5990   0.9215  -8.1592
 VAX  H51   H   HCR6  0   0.266   2.2322   0.3412  -7.3515
 VAX  H49   H   HCR6  0   0.261   1.3937   0.3920  -5.0487
 VAX  HN5   H   HNH1  0   0.405   3.2397  -2.4657  -2.3396
 VAX  H55   H   HCH1  0   0.309   5.0848  -0.1532  -2.2023
 VAX  H58   H   HCH1  0   0.277   6.5814  -1.5471  -0.9767
 VAX  H61   H   H     0   0.275   3.3514  -2.8136   0.3995
 VAX  H63   H   H     0   0.285   1.9373  -1.5645   1.9694
 VAX  H62   H   H     0   0.287   6.0182   0.5364   0.1586
 VAX  HN8   H   HNH1  0   0.419   6.9867  -0.1799  -3.4235
 VAX  H69   H   HCH1  0   0.309   6.1695  -1.1826  -6.0001
 VAX  HO7   H   HOH1  0   0.480   6.4380   4.5068  -6.8161
 VAX  H76   H   HCR6  0   0.283   8.6669   4.0007  -6.8473
 VAX  HO8   H   HOH1  0   0.478  11.1369   1.5603  -6.3604
 VAX  H74   H   HCR6  0   0.272   9.6189  -0.0308  -5.7910
 VAX  HO0   H   HOH1  0   0.488   9.4084  -3.0878  -4.9526
 VAX  H81   H   HCH1  0   0.256   6.1638  -3.5141   0.7747
 VAX  H83   H   HCH1  0   0.238   7.2701  -4.2458  -2.6714
 VAX  H841  H   HCH3  0   0.250   9.5855  -3.5462  -2.0833
 VAX  H842  H   HCH3  0   0.235   9.8390  -5.0791  -1.2380
 VAX  H843  H   HCH3  0   0.238   9.5656  -5.0518  -2.9850
 VAX  H85   H   HCH1  0   0.249   7.8890  -6.5896  -0.8234
 VAX  HO6   H   HOH1  0   0.468   8.4704  -7.2098  -2.8601
 VAX  HN81  H   HNT3  0   0.474   4.5428  -7.7962  -0.7872
 VAX  HN82  H   HNT3  0   0.471   6.0435  -7.9631  -0.1408
 VAX  HN83  H   HNT3  0   0.469   5.7933  -8.2969  -1.7317
 VAX  H891  H   HCH3  0   0.274   5.1613  -4.9185  -2.9433
 VAX  H892  H   HCH3  0   0.257   5.0364  -6.6299  -3.3264
 VAX  H893  H   HCH3  0   0.255   3.8947  -5.8829  -2.2058
 VAX  H901  H   HCH2  0   0.279   6.0529  -5.8453   0.7576
 VAX  H902  H   HCH2  0   0.286   4.5096  -5.3181   0.1049
 VAX  H1'   H   HCH1  0   0.218   1.6580   4.3303   5.0768
 VAX  H2'   H   HCH1  0   0.246   1.2769   1.9060   6.9005
 VAX  H3'   H   HCH1  0   0.221   2.0922   4.7674   7.5699
 VAX  HO3'  H   HOH1  0   0.457   1.9818   4.0361   9.6259
 VAX  H4'   H   HCH1  0   0.223   3.7649   2.2240   7.6506
 VAX  HO4'  H   HOH1  0   0.454   4.5133   3.6913   9.1565
 VAX  H5'   H   HCH1  0   0.230   3.8557   4.6672   5.8190
 VAX  H6'1  H   HCH2  0   0.210   5.5226   3.4925   4.5416
 VAX  H6'2  H   HCH2  0   0.211   6.0710   3.8696   6.1702
 VAX  HO6'  H   HOH1  0   0.456   6.5434   1.6776   5.6379
 VAX  H1B   H   HCH1  0   0.251  -0.5100   1.9937   8.1719
 VAX  H2'1  H   HCH2  0   0.270  -2.4589   2.9688   9.0387
 VAX  H2'2  H   HCH2  0   0.275  -1.2630   4.2585   9.0117
 VAX  HN31  H   HNT3  0   0.473  -3.4342   5.7322   9.1211
 VAX  HN32  H   HNT3  0   0.470  -4.3230   4.3542   9.0561
 VAX  HN33  H   HNT3  0   0.467  -4.5913   5.5538   7.9636
 VAX  H3M1  H   HCH3  0   0.255  -1.5817   6.2122   7.5480
 VAX  H3M2  H   HCH3  0   0.270  -1.5158   5.3067   6.0467
 VAX  H3M3  H   HCH3  0   0.254  -2.9165   6.3107   6.3946
 VAX  H4B   H   HCH1  0   0.245  -4.1851   2.8239   7.2102
 VAX  HO4A  H   HOH1  0   0.467  -5.1724   3.7813   5.4665
 VAX  H5B   H   HCH1  0   0.233  -2.0316   3.3841   5.1263
 VAX  H5M1  H   HCH3  0   0.235  -3.9445   2.2031   4.1376
 VAX  H5M2  H   HCH3  0   0.249  -2.5834   1.1121   4.3169
 VAX  H5M3  H   HCH3  0   0.232  -3.9384   1.0196   5.4512

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
 VAX  C1   N2    single    1.485  0.020  1.485
 VAX  C1   H11A  single    0.970  0.020  1.090
 VAX  C1   H12   single    0.970  0.020  1.090
 VAX  C1   H13   single    0.970  0.020  1.090
 VAX  N2   C3    single    1.488  0.020  1.488
 VAX  N2   HN21  single    0.890  0.020  1.040
 VAX  N2   HN22  single    0.890  0.020  1.040
 VAX  C3   C6    single    1.531  0.020  1.531
 VAX  C3   C4    single    1.526  0.020  1.526
 VAX  C3   H3    single    0.970  0.020  1.090
 VAX  C6   C7    single    1.531  0.020  1.531
 VAX  C6   H61A  single    0.970  0.020  1.090
 VAX  C6   H62A  single    0.970  0.020  1.090
 VAX  C7   C8    single    1.525  0.020  1.525
 VAX  C7   C9    single    1.525  0.020  1.525
 VAX  C7   H7    single    0.970  0.020  1.090
 VAX  C8   H81A  single    0.970  0.020  1.090
 VAX  C8   H82   single    0.970  0.020  1.090
 VAX  C8   H83A  single    0.970  0.020  1.090
 VAX  C9   H91   single    0.970  0.020  1.090
 VAX  C9   H92   single    0.970  0.020  1.090
 VAX  C9   H93   single    0.970  0.020  1.090
 VAX  C4   O5    double    1.215  0.020  1.215
 VAX  C4   N10   single    1.348  0.020  1.348
 VAX  N10  C11   single    1.443  0.020  1.443
 VAX  N10  HN0   single    0.860  0.020  1.020
 VAX  C11  C14   single    1.551  0.020  1.551
 VAX  C11  C12   single    1.533  0.020  1.533
 VAX  C11  H11   single    0.970  0.020  1.090
 VAX  C14  O15   single    1.399  0.020  1.399
 VAX  C14  C16   single    1.513  0.020  1.513
 VAX  C14  H14   single    0.970  0.020  1.090
 VAX  O15  HO5   single    0.850  0.020  0.980
 VAX  C16  C17   aromatic  1.391  0.020  1.391
 VAX  C16  C18   aromatic  1.393  0.020  1.393
 VAX  C17  C19   aromatic  1.385  0.020  1.385
 VAX  C17  H17   single    0.930  0.020  1.080
 VAX  C19  CL2   single    1.723  0.020  1.723
 VAX  C19  C21   aromatic  1.388  0.020  1.388
 VAX  C21  O22   single    1.367  0.020  1.367
 VAX  C21  C20   aromatic  1.384  0.020  1.384
 VAX  O22  C40   single    1.367  0.020  1.367
 VAX  C20  C18   aromatic  1.385  0.020  1.385
 VAX  C20  H20   single    0.930  0.020  1.080
 VAX  C18  H18   single    0.930  0.020  1.080
 VAX  C12  O13   double    1.217  0.020  1.217
 VAX  C12  N24   single    1.345  0.020  1.345
 VAX  N24  C25   single    1.444  0.020  1.444
 VAX  N24  HN4   single    0.860  0.020  1.020
 VAX  C25  C28   single    1.529  0.020  1.529
 VAX  C25  C26   single    1.529  0.020  1.529
 VAX  C25  H25   single    0.970  0.020  1.090
 VAX  C28  C29   single    1.519  0.020  1.519
 VAX  C28  H281  single    0.970  0.020  1.090
 VAX  C28  H282  single    0.970  0.020  1.090
 VAX  C29  O30   double    1.220  0.020  1.220
 VAX  C29  N31   single    1.340  0.020  1.340
 VAX  N31  HN11  single    0.860  0.020  1.020
 VAX  N31  HN12  single    0.860  0.020  1.020
 VAX  C26  O27   double    1.217  0.020  1.217
 VAX  C26  N32   single    1.350  0.020  1.350
 VAX  N32  C33   single    1.438  0.020  1.438
 VAX  N32  HN2   single    0.860  0.020  1.020
 VAX  C33  C36   single    1.523  0.020  1.523
 VAX  C33  C34   single    1.531  0.020  1.531
 VAX  C33  H33   single    0.970  0.020  1.090
 VAX  C36  C38   aromatic  1.383  0.020  1.383
 VAX  C36  C37   aromatic  1.388  0.020  1.388
 VAX  C38  C40   aromatic  1.389  0.020  1.389
 VAX  C38  H38   single    0.930  0.020  1.080
 VAX  C40  C41   single    1.393  0.020  1.393
 VAX  C41  O42   single    1.359  0.020  1.359
 VAX  C41  C39   single    1.396  0.020  1.396
 VAX  O42  C1'   single    1.396  0.020  1.396
 VAX  C39  C37   aromatic  1.387  0.020  1.387
 VAX  C39  O66   single    1.362  0.020  1.362
 VAX  C37  H37   single    0.930  0.020  1.080
 VAX  C34  O35   double    1.218  0.020  1.218
 VAX  C34  N43   single    1.341  0.020  1.341
 VAX  N43  C44   single    1.439  0.020  1.439
 VAX  N43  HN3   single    0.860  0.020  1.020
 VAX  C44  C47   single    1.514  0.020  1.514
 VAX  C44  C45   single    1.535  0.020  1.535
 VAX  C44  H44   single    0.970  0.020  1.090
 VAX  C47  C48   aromatic  1.385  0.020  1.385
 VAX  C47  C49   single    1.394  0.020  1.394
 VAX  C48  C50   aromatic  1.391  0.020  1.391
 VAX  C48  H48   single    0.930  0.020  1.080
 VAX  C50  C52   single    1.396  0.020  1.396
 VAX  C50  C73   aromatic  1.485  0.020  1.485
 VAX  C52  O53   single    1.344  0.020  1.344
 VAX  C52  C51   aromatic  1.396  0.020  1.396
 VAX  O53  HO3   single    0.850  0.020  0.980
 VAX  C51  C49   aromatic  1.382  0.020  1.382
 VAX  C51  H51   single    0.930  0.020  1.080
 VAX  C49  H49   single    0.930  0.020  1.080
 VAX  C45  O46   double    1.220  0.020  1.220
 VAX  C45  N54   single    1.344  0.020  1.344
 VAX  N54  C55   single    1.436  0.020  1.436
 VAX  N54  HN5   single    0.860  0.020  1.020
 VAX  C55  C58   single    1.542  0.020  1.542
 VAX  C55  C56   single    1.534  0.020  1.534
 VAX  C55  H55   single    0.970  0.020  1.090
 VAX  C58  O59   single    1.401  0.020  1.401
 VAX  C58  C60   single    1.515  0.020  1.515
 VAX  C58  H58   single    0.970  0.020  1.090
 VAX  O59  C81   single    1.404  0.020  1.404
 VAX  C60  C61   aromatic  1.390  0.020  1.390
 VAX  C60  C62   aromatic  1.389  0.020  1.389
 VAX  C61  C63   aromatic  1.387  0.020  1.387
 VAX  C61  H61   single    0.930  0.020  1.080
 VAX  C63  C65   aromatic  1.385  0.020  1.385
 VAX  C63  H63   single    0.930  0.020  1.080
 VAX  C65  O66   single    1.365  0.020  1.365
 VAX  C65  C64   aromatic  1.393  0.020  1.393
 VAX  C64  CL6   single    1.723  0.020  1.723
 VAX  C64  C62   aromatic  1.384  0.020  1.384
 VAX  C62  H62   single    0.930  0.020  1.080
 VAX  C56  O57   double    1.217  0.020  1.217
 VAX  C56  N68   single    1.346  0.020  1.346
 VAX  N68  C69   single    1.444  0.020  1.444
 VAX  N68  HN8   single    0.860  0.020  1.020
 VAX  C69  C72   single    1.520  0.020  1.520
 VAX  C69  C70   single    1.522  0.020  1.522
 VAX  C69  H69   single    0.970  0.020  1.090
 VAX  C72  C73   aromatic  1.401  0.020  1.401
 VAX  C72  C74   single    1.387  0.020  1.387
 VAX  C73  C75   single    1.400  0.020  1.400
 VAX  C75  O79   single    1.342  0.020  1.342
 VAX  C75  C76   aromatic  1.389  0.020  1.389
 VAX  O79  HO7   single    0.850  0.020  0.980
 VAX  C76  C77   aromatic  1.388  0.020  1.388
 VAX  C76  H76   single    0.930  0.020  1.080
 VAX  C77  O78   single    1.342  0.020  1.342
 VAX  C77  C74   aromatic  1.394  0.020  1.394
 VAX  O78  HO8   single    0.850  0.020  0.980
 VAX  C74  H74   single    0.930  0.020  1.080
 VAX  C70  O71   double    1.203  0.020  1.203
 VAX  C70  O80   single    1.322  0.020  1.322
 VAX  O80  HO0   single    0.850  0.020  0.980
 VAX  C81  O82   single    1.391  0.020  1.391
 VAX  C81  C90   single    1.521  0.020  1.521
 VAX  C81  H81   single    0.970  0.020  1.090
 VAX  O82  C83   single    1.423  0.020  1.423
 VAX  C83  C84   single    1.515  0.020  1.515
 VAX  C83  C85   single    1.535  0.020  1.535
 VAX  C83  H83   single    0.970  0.020  1.090
 VAX  C84  H841  single    0.970  0.020  1.090
 VAX  C84  H842  single    0.970  0.020  1.090
 VAX  C84  H843  single    0.970  0.020  1.090
 VAX  C85  O86   single    1.402  0.020  1.402
 VAX  C85  C87   single    1.532  0.020  1.532
 VAX  C85  H85   single    0.970  0.020  1.090
 VAX  O86  HO6   single    0.850  0.020  0.980
 VAX  C87  N88   single    1.508  0.020  1.508
 VAX  C87  C89   single    1.525  0.020  1.525
 VAX  C87  C90   single    1.527  0.020  1.527
 VAX  N88  HN81  single    0.890  0.020  1.040
 VAX  N88  HN82  single    0.890  0.020  1.040
 VAX  N88  HN83  single    0.890  0.020  1.040
 VAX  C89  H891  single    0.970  0.020  1.090
 VAX  C89  H892  single    0.970  0.020  1.090
 VAX  C89  H893  single    0.970  0.020  1.090
 VAX  C90  H901  single    0.970  0.020  1.090
 VAX  C90  H902  single    0.970  0.020  1.090
 VAX  C1'  C2'   single    1.526  0.020  1.526
 VAX  C1'  O5'   single    1.395  0.020  1.395
 VAX  C1'  H1'   single    0.970  0.020  1.090
 VAX  C2'  O2'   single    1.406  0.020  1.406
 VAX  C2'  C3'   single    1.524  0.020  1.524
 VAX  C2'  H2'   single    0.970  0.020  1.090
 VAX  O2'  C1B   single    1.396  0.020  1.396
 VAX  C3'  O3'   single    1.407  0.020  1.407
 VAX  C3'  C4'   single    1.529  0.020  1.529
 VAX  C3'  H3'   single    0.970  0.020  1.090
 VAX  O3'  HO3'  single    0.850  0.020  0.980
 VAX  C4'  O4'   single    1.408  0.020  1.408
 VAX  C4'  C5'   single    1.529  0.020  1.529
 VAX  C4'  H4'   single    0.970  0.020  1.090
 VAX  O4'  HO4'  single    0.850  0.020  0.980
 VAX  C5'  O5'   single    1.418  0.020  1.418
 VAX  C5'  C6'   single    1.513  0.020  1.513
 VAX  C5'  H5'   single    0.970  0.020  1.090
 VAX  C6'  O6'   single    1.406  0.020  1.406
 VAX  C6'  H6'1  single    0.970  0.020  1.090
 VAX  C6'  H6'2  single    0.970  0.020  1.090
 VAX  O6'  HO6'  single    0.850  0.020  0.980
 VAX  C1B  C2B   single    1.524  0.020  1.524
 VAX  C1B  O5B   single    1.397  0.020  1.397
 VAX  C1B  H1B   single    0.970  0.020  1.090
 VAX  C2B  C3B   single    1.526  0.020  1.526
 VAX  C2B  H2'1  single    0.970  0.020  1.090
 VAX  C2B  H2'2  single    0.970  0.020  1.090
 VAX  C3B  N3'   single    1.507  0.020  1.507
 VAX  C3B  C3M   single    1.525  0.020  1.525
 VAX  C3B  C4B   single    1.532  0.020  1.532
 VAX  N3'  HN31  single    0.890  0.020  1.040
 VAX  N3'  HN32  single    0.890  0.020  1.040
 VAX  N3'  HN33  single    0.890  0.020  1.040
 VAX  C3M  H3M1  single    0.970  0.020  1.090
 VAX  C3M  H3M2  single    0.970  0.020  1.090
 VAX  C3M  H3M3  single    0.970  0.020  1.090
 VAX  C4B  O4B   single    1.402  0.020  1.402
 VAX  C4B  C5B   single    1.536  0.020  1.536
 VAX  C4B  H4B   single    0.970  0.020  1.090
 VAX  O4B  HO4A  single    0.850  0.020  0.980
 VAX  C5B  O5B   single    1.421  0.020  1.421
 VAX  C5B  C5M   single    1.515  0.020  1.515
 VAX  C5B  H5B   single    0.970  0.020  1.090
 VAX  C5M  H5M1  single    0.970  0.020  1.090
 VAX  C5M  H5M2  single    0.970  0.020  1.090
 VAX  C5M  H5M3  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
 VAX  H13   C1   H12   110.20  3.000
 VAX  H13   C1   H11A  109.75  3.000
 VAX  H12   C1   H11A  110.32  3.000
 VAX  H13   C1   N2    108.38  3.000
 VAX  H12   C1   N2    108.66  3.000
 VAX  H11A  C1   N2    109.49  3.000
 VAX  HN22  N2   HN21  105.76  3.000
 VAX  HN22  N2   C3    108.31  3.000
 VAX  HN21  N2   C3    109.65  3.000
 VAX  HN22  N2   C1    109.37  3.000
 VAX  HN21  N2   C1    108.78  3.000
 VAX  C3    N2   C1    114.61  3.000
 VAX  H3    C3   C4    111.32  3.000
 VAX  H3    C3   C6    111.28  3.000
 VAX  C4    C3   C6    109.45  3.000
 VAX  H3    C3   N2    106.82  3.000
 VAX  C4    C3   N2    107.36  3.000
 VAX  C6    C3   N2    110.53  3.000
 VAX  H62A  C6   H61A  105.91  3.000
 VAX  H62A  C6   C7    107.45  3.000
 VAX  H61A  C6   C7    110.62  3.000
 VAX  H62A  C6   C3    108.28  3.000
 VAX  H61A  C6   C3    108.50  3.000
 VAX  C7    C6   C3    115.62  3.000
 VAX  H7    C7   C9    107.60  3.000
 VAX  H7    C7   C8    108.47  3.000
 VAX  C9    C7   C8    110.59  3.000
 VAX  H7    C7   C6    109.71  3.000
 VAX  C9    C7   C6    108.61  3.000
 VAX  C8    C7   C6    111.76  3.000
 VAX  H83A  C8   H82   107.78  3.000
 VAX  H83A  C8   H81A  107.65  3.000
 VAX  H82   C8   H81A  107.01  3.000
 VAX  H83A  C8   C7    110.80  3.000
 VAX  H82   C8   C7    112.85  3.000
 VAX  H81A  C8   C7    110.53  3.000
 VAX  H93   C9   H92   107.74  3.000
 VAX  H93   C9   H91   107.83  3.000
 VAX  H92   C9   H91   107.83  3.000
 VAX  H93   C9   C7    111.07  3.000
 VAX  H92   C9   C7    110.67  3.000
 VAX  H91   C9   C7    111.54  3.000
 VAX  N10   C4   O5    125.14  3.000
 VAX  N10   C4   C3    114.20  3.000
 VAX  O5    C4   C3    120.57  3.000
 VAX  HN0   N10  C11   118.20  3.000
 VAX  HN0   N10  C4    117.90  3.000
 VAX  C11   N10  C4    123.88  3.000
 VAX  H11   C11  C12   105.30  3.000
 VAX  H11   C11  C14   106.62  3.000
 VAX  C12   C11  C14   112.20  3.000
 VAX  H11   C11  N10   107.08  3.000
 VAX  C12   C11  N10   113.38  3.000
 VAX  C14   C11  N10   111.68  3.000
 VAX  H14   C14  C16   108.55  3.000
 VAX  H14   C14  O15   105.86  3.000
 VAX  C16   C14  O15   113.85  3.000
 VAX  H14   C14  C11   106.58  3.000
 VAX  C16   C14  C11   111.01  3.000
 VAX  O15   C14  C11   110.58  3.000
 VAX  HO5   O15  C14   110.47  3.000
 VAX  C18   C16  C17   118.84  3.000
 VAX  C18   C16  C14   121.79  3.000
 VAX  C17   C16  C14   119.26  3.000
 VAX  H17   C17  C19   119.33  3.000
 VAX  H17   C17  C16   120.32  3.000
 VAX  C19   C17  C16   120.32  3.000
 VAX  C21   C19  CL2   119.46  3.000
 VAX  C21   C19  C17   120.20  3.000
 VAX  CL2   C19  C17   120.25  3.000
 VAX  C20   C21  O22   119.84  3.000
 VAX  C20   C21  C19   119.62  3.000
 VAX  O22   C21  C19   120.47  3.000
 VAX  C40   O22  C21   115.32  3.000
 VAX  H20   C20  C18   120.52  3.000
 VAX  H20   C20  C21   119.43  3.000
 VAX  C18   C20  C21   120.00  3.000
 VAX  H18   C18  C20   117.86  3.000
 VAX  H18   C18  C16   121.55  3.000
 VAX  C20   C18  C16   120.56  3.000
 VAX  N24   C12  O13   123.96  3.000
 VAX  N24   C12  C11   115.89  3.000
 VAX  O13   C12  C11   120.10  3.000
 VAX  HN4   N24  C25   117.38  3.000
 VAX  HN4   N24  C12   117.66  3.000
 VAX  C25   N24  C12   123.66  3.000
 VAX  H25   C25  C26   106.78  3.000
 VAX  H25   C25  C28   109.58  3.000
 VAX  C26   C25  C28   107.73  3.000
 VAX  H25   C25  N24   108.62  3.000
 VAX  C26   C25  N24   114.66  3.000
 VAX  C28   C25  N24   109.37  3.000
 VAX  H282  C28  H281  106.55  3.000
 VAX  H282  C28  C29   111.41  3.000
 VAX  H281  C28  C29   107.88  3.000
 VAX  H282  C28  C25   110.17  3.000
 VAX  H281  C28  C25   109.21  3.000
 VAX  C29   C28  C25   111.45  3.000
 VAX  N31   C29  O30   123.45  3.000
 VAX  N31   C29  C28   114.93  3.000
 VAX  O30   C29  C28   121.61  3.000
 VAX  HN12  N31  HN11  117.37  3.000
 VAX  HN12  N31  C29   120.36  3.000
 VAX  HN11  N31  C29   122.22  3.000
 VAX  N32   C26  O27   123.63  3.000
 VAX  N32   C26  C25   115.97  3.000
 VAX  O27   C26  C25   120.28  3.000
 VAX  HN2   N32  C33   117.10  3.000
 VAX  HN2   N32  C26   119.25  3.000
 VAX  C33   N32  C26   122.21  3.000
 VAX  H33   C33  C34   109.89  3.000
 VAX  H33   C33  C36   107.91  3.000
 VAX  C34   C33  C36   109.53  3.000
 VAX  H33   C33  N32   106.95  3.000
 VAX  C34   C33  N32   110.07  3.000
 VAX  C36   C33  N32   112.42  3.000
 VAX  C37   C36  C38   119.55  3.000
 VAX  C37   C36  C33   121.01  3.000
 VAX  C38   C36  C33   119.36  3.000
 VAX  H38   C38  C40   120.79  3.000
 VAX  H38   C38  C36   119.07  3.000
 VAX  C40   C38  C36   120.13  3.000
 VAX  C41   C40  C38   121.10  3.000
 VAX  C41   C40  O22   116.77  3.000
 VAX  C38   C40  O22   122.12  3.000
 VAX  C39   C41  O42   119.98  3.000
 VAX  C39   C41  C40   117.98  3.000
 VAX  O42   C41  C40   121.89  3.000
 VAX  C1'   O42  C41   119.06  3.000
 VAX  O66   C39  C37   122.54  3.000
 VAX  O66   C39  C41   116.42  3.000
 VAX  C37   C39  C41   121.02  3.000
 VAX  H37   C37  C39   119.17  3.000
 VAX  H37   C37  C36   120.75  3.000
 VAX  C39   C37  C36   120.08  3.000
 VAX  N43   C34  O35   124.04  3.000
 VAX  N43   C34  C33   114.33  3.000
 VAX  O35   C34  C33   121.55  3.000
 VAX  HN3   N43  C44   116.35  3.000
 VAX  HN3   N43  C34   120.08  3.000
 VAX  C44   N43  C34   121.99  3.000
 VAX  H44   C44  C45   110.66  3.000
 VAX  H44   C44  C47   108.45  3.000
 VAX  C45   C44  C47   107.40  3.000
 VAX  H44   C44  N43   107.27  3.000
 VAX  C45   C44  N43   107.14  3.000
 VAX  C47   C44  N43   115.90  3.000
 VAX  C49   C47  C48   118.23  3.000
 VAX  C49   C47  C44   121.72  3.000
 VAX  C48   C47  C44   119.75  3.000
 VAX  H48   C48  C50   118.07  3.000
 VAX  H48   C48  C47   119.56  3.000
 VAX  C50   C48  C47   122.34  3.000
 VAX  C73   C50  C52   121.58  3.000
 VAX  C73   C50  C48   119.94  3.000
 VAX  C52   C50  C48   118.46  3.000
 VAX  C51   C52  O53   117.60  3.000
 VAX  C51   C52  C50   119.80  3.000
 VAX  O53   C52  C50   122.60  3.000
 VAX  HO3   O53  C52   110.55  3.000
 VAX  H51   C51  C49   120.21  3.000
 VAX  H51   C51  C52   119.35  3.000
 VAX  C49   C51  C52   120.41  3.000
 VAX  H49   C49  C51   118.95  3.000
 VAX  H49   C49  C47   120.42  3.000
 VAX  C51   C49  C47   120.62  3.000
 VAX  N54   C45  O46   121.79  3.000
 VAX  N54   C45  C44   118.01  3.000
 VAX  O46   C45  C44   120.11  3.000
 VAX  HN5   N54  C55   116.74  3.000
 VAX  HN5   N54  C45   114.80  3.000
 VAX  C55   N54  C45   128.44  3.000
 VAX  H55   C55  C56   107.85  3.000
 VAX  H55   C55  C58   104.71  3.000
 VAX  C56   C55  C58   115.18  3.000
 VAX  H55   C55  N54   109.42  3.000
 VAX  C56   C55  N54   108.99  3.000
 VAX  C58   C55  N54   110.48  3.000
 VAX  H58   C58  C60   109.76  3.000
 VAX  H58   C58  O59   111.76  3.000
 VAX  C60   C58  O59   112.94  3.000
 VAX  H58   C58  C55   107.59  3.000
 VAX  C60   C58  C55   106.80  3.000
 VAX  O59   C58  C55   107.71  3.000
 VAX  C81   O59  C58   115.62  3.000
 VAX  C62   C60  C61   119.02  3.000
 VAX  C62   C60  C58   118.48  3.000
 VAX  C61   C60  C58   121.96  3.000
 VAX  H61   C61  C63   118.80  3.000
 VAX  H61   C61  C60   120.70  3.000
 VAX  C63   C61  C60   120.45  3.000
 VAX  H63   C63  C65   119.23  3.000
 VAX  H63   C63  C61   120.31  3.000
 VAX  C65   C63  C61   120.43  3.000
 VAX  C64   C65  O66   121.41  3.000
 VAX  C64   C65  C63   119.12  3.000
 VAX  O66   C65  C63   119.47  3.000
 VAX  C65   O66  C39   117.88  3.000
 VAX  C62   C64  CL6   119.45  3.000
 VAX  C62   C64  C65   120.38  3.000
 VAX  CL6   C64  C65   120.15  3.000
 VAX  H62   C62  C64   119.23  3.000
 VAX  H62   C62  C60   120.29  3.000
 VAX  C64   C62  C60   120.43  3.000
 VAX  N68   C56  O57   122.54  3.000
 VAX  N68   C56  C55   115.44  3.000
 VAX  O57   C56  C55   121.85  3.000
 VAX  HN8   N68  C69   118.09  3.000
 VAX  HN8   N68  C56   120.01  3.000
 VAX  C69   N68  C56   120.06  3.000
 VAX  H69   C69  C70   104.45  3.000
 VAX  H69   C69  C72   107.78  3.000
 VAX  C70   C69  C72   112.52  3.000
 VAX  H69   C69  N68   107.52  3.000
 VAX  C70   C69  N68   113.97  3.000
 VAX  C72   C69  N68   110.13  3.000
 VAX  C74   C72  C73   120.78  3.000
 VAX  C74   C72  C69   120.71  3.000
 VAX  C73   C72  C69   118.49  3.000
 VAX  C75   C73  C72   118.31  3.000
 VAX  C75   C73  C50   119.58  3.000
 VAX  C72   C73  C50   122.02  3.000
 VAX  C76   C75  O79   122.04  3.000
 VAX  C76   C75  C73   121.19  3.000
 VAX  O79   C75  C73   116.77  3.000
 VAX  HO7   O79  C75   110.70  3.000
 VAX  H76   C76  C77   119.84  3.000
 VAX  H76   C76  C75   120.59  3.000
 VAX  C77   C76  C75   119.57  3.000
 VAX  C74   C77  O78   122.40  3.000
 VAX  C74   C77  C76   120.22  3.000
 VAX  O78   C77  C76   117.38  3.000
 VAX  HO8   O78  C77   110.93  3.000
 VAX  H74   C74  C77   118.83  3.000
 VAX  H74   C74  C72   121.25  3.000
 VAX  C77   C74  C72   119.92  3.000
 VAX  O80   C70  O71   124.61  3.000
 VAX  O80   C70  C69   113.03  3.000
 VAX  O71   C70  C69   122.36  3.000
 VAX  HO0   O80  C70   110.31  3.000
 VAX  H81   C81  C90   108.74  3.000
 VAX  H81   C81  O82   105.28  3.000
 VAX  C90   C81  O82   112.30  3.000
 VAX  H81   C81  O59   110.09  3.000
 VAX  C90   C81  O59   108.67  3.000
 VAX  O82   C81  O59   111.70  3.000
 VAX  C83   O82  C81   116.33  3.000
 VAX  H83   C83  C85   109.13  3.000
 VAX  H83   C83  C84   108.70  3.000
 VAX  C85   C83  C84   111.73  3.000
 VAX  H83   C83  O82   110.59  3.000
 VAX  C85   C83  O82   109.78  3.000
 VAX  C84   C83  O82   106.90  3.000
 VAX  H843  C84  H842  108.38  3.000
 VAX  H843  C84  H841  107.32  3.000
 VAX  H842  C84  H841  108.40  3.000
 VAX  H843  C84  C83   110.78  3.000
 VAX  H842  C84  C83   111.35  3.000
 VAX  H841  C84  C83   110.47  3.000
 VAX  H85   C85  C87   107.79  3.000
 VAX  H85   C85  O86   111.20  3.000
 VAX  C87   C85  O86   108.08  3.000
 VAX  H85   C85  C83   107.18  3.000
 VAX  C87   C85  C83   110.32  3.000
 VAX  O86   C85  C83   112.20  3.000
 VAX  HO6   O86  C85   109.40  3.000
 VAX  C90   C87  C89   113.81  3.000
 VAX  C90   C87  N88   107.14  3.000
 VAX  C89   C87  N88   106.14  3.000
 VAX  C90   C87  C85   108.49  3.000
 VAX  C89   C87  C85   113.85  3.000
 VAX  N88   C87  C85   106.95  3.000
 VAX  HN83  N88  HN82  107.05  3.000
 VAX  HN83  N88  HN81  107.09  3.000
 VAX  HN82  N88  HN81  106.86  3.000
 VAX  HN83  N88  C87   111.11  3.000
 VAX  HN82  N88  C87   112.66  3.000
 VAX  HN81  N88  C87   111.75  3.000
 VAX  H893  C89  H892  108.18  3.000
 VAX  H893  C89  H891  107.47  3.000
 VAX  H892  C89  H891  107.91  3.000
 VAX  H893  C89  C87   109.96  3.000
 VAX  H892  C89  C87   111.48  3.000
 VAX  H891  C89  C87   111.69  3.000
 VAX  H902  C90  H901  106.97  3.000
 VAX  H902  C90  C87   110.88  3.000
 VAX  H901  C90  C87   109.11  3.000
 VAX  H902  C90  C81   110.00  3.000
 VAX  H901  C90  C81   106.73  3.000
 VAX  C87   C90  C81   112.89  3.000
 VAX  H1'   C1'  O5'   109.94  3.000
 VAX  H1'   C1'  C2'   109.86  3.000
 VAX  O5'   C1'  C2'   110.29  3.000
 VAX  H1'   C1'  O42   111.39  3.000
 VAX  O5'   C1'  O42   107.98  3.000
 VAX  C2'   C1'  O42   107.34  3.000
 VAX  H2'   C2'  C3'   109.48  3.000
 VAX  H2'   C2'  O2'   111.55  3.000
 VAX  C3'   C2'  O2'   109.28  3.000
 VAX  H2'   C2'  C1'   108.03  3.000
 VAX  C3'   C2'  C1'   109.22  3.000
 VAX  O2'   C2'  C1'   109.24  3.000
 VAX  C1B   O2'  C2'   118.06  3.000
 VAX  H3'   C3'  C4'   107.60  3.000
 VAX  H3'   C3'  O3'   110.77  3.000
 VAX  C4'   C3'  O3'   111.91  3.000
 VAX  H3'   C3'  C2'   107.75  3.000
 VAX  C4'   C3'  C2'   111.00  3.000
 VAX  O3'   C3'  C2'   107.74  3.000
 VAX  HO3'  O3'  C3'   109.10  3.000
 VAX  H4'   C4'  C5'   108.77  3.000
 VAX  H4'   C4'  O4'   111.28  3.000
 VAX  C5'   C4'  O4'   108.14  3.000
 VAX  H4'   C4'  C3'   108.80  3.000
 VAX  C5'   C4'  C3'   108.82  3.000
 VAX  O4'   C4'  C3'   110.97  3.000
 VAX  HO4'  O4'  C4'   108.75  3.000
 VAX  H5'   C5'  C6'   106.75  3.000
 VAX  H5'   C5'  O5'   110.03  3.000
 VAX  C6'   C5'  O5'   108.40  3.000
 VAX  H5'   C5'  C4'   108.50  3.000
 VAX  C6'   C5'  C4'   114.42  3.000
 VAX  O5'   C5'  C4'   108.68  3.000
 VAX  C5'   O5'  C1'   113.46  3.000
 VAX  H6'2  C6'  H6'1  106.72  3.000
 VAX  H6'2  C6'  O6'   112.27  3.000
 VAX  H6'1  C6'  O6'   111.84  3.000
 VAX  H6'2  C6'  C5'   107.82  3.000
 VAX  H6'1  C6'  C5'   108.22  3.000
 VAX  O6'   C6'  C5'   109.78  3.000
 VAX  HO6'  O6'  C6'   108.18  3.000
 VAX  H1B   C1B  O5B   105.17  3.000
 VAX  H1B   C1B  C2B   108.65  3.000
 VAX  O5B   C1B  C2B   111.30  3.000
 VAX  H1B   C1B  O2'   110.44  3.000
 VAX  O5B   C1B  O2'   112.07  3.000
 VAX  C2B   C1B  O2'   109.12  3.000
 VAX  H2'2  C2B  H2'1  107.18  3.000
 VAX  H2'2  C2B  C3B   110.88  3.000
 VAX  H2'1  C2B  C3B   109.24  3.000
 VAX  H2'2  C2B  C1B   109.77  3.000
 VAX  H2'1  C2B  C1B   107.05  3.000
 VAX  C3B   C2B  C1B   112.51  3.000
 VAX  C4B   C3B  C3M   113.71  3.000
 VAX  C4B   C3B  N3'   106.94  3.000
 VAX  C3M   C3B  N3'   106.03  3.000
 VAX  C4B   C3B  C2B   108.43  3.000
 VAX  C3M   C3B  C2B   113.81  3.000
 VAX  N3'   C3B  C2B   107.51  3.000
 VAX  HN33  N3'  HN32  107.12  3.000
 VAX  HN33  N3'  HN31  107.27  3.000
 VAX  HN32  N3'  HN31  106.82  3.000
 VAX  HN33  N3'  C3B   111.02  3.000
 VAX  HN32  N3'  C3B   112.56  3.000
 VAX  HN31  N3'  C3B   111.75  3.000
 VAX  H3M3  C3M  H3M2  107.93  3.000
 VAX  H3M3  C3M  H3M1  108.28  3.000
 VAX  H3M2  C3M  H3M1  107.52  3.000
 VAX  H3M3  C3M  C3B   111.53  3.000
 VAX  H3M2  C3M  C3B   111.40  3.000
 VAX  H3M1  C3M  C3B   110.02  3.000
 VAX  H4B   C4B  C5B   107.42  3.000
 VAX  H4B   C4B  O4B   111.22  3.000
 VAX  C5B   C4B  O4B   112.52  3.000
 VAX  H4B   C4B  C3B   107.85  3.000
 VAX  C5B   C4B  C3B   109.92  3.000
 VAX  O4B   C4B  C3B   107.82  3.000
 VAX  HO4A  O4B  C4B   109.47  3.000
 VAX  H5B   C5B  C5M   108.38  3.000
 VAX  H5B   C5B  O5B   110.60  3.000
 VAX  C5M   C5B  O5B   107.04  3.000
 VAX  H5B   C5B  C4B   108.99  3.000
 VAX  C5M   C5B  C4B   112.04  3.000
 VAX  O5B   C5B  C4B   109.78  3.000
 VAX  C5B   O5B  C1B   115.99  3.000
 VAX  H5M3  C5M  H5M2  108.42  3.000
 VAX  H5M3  C5M  H5M1  108.33  3.000
 VAX  H5M2  C5M  H5M1  107.13  3.000
 VAX  H5M3  C5M  C5B   111.53  3.000
 VAX  H5M2  C5M  C5B   110.30  3.000
 VAX  H5M1  C5M  C5B   110.99  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
 VAX  CONST_01   C21   C19  C17  C16     0.00   0.0  0
 VAX  CONST_02   C21   C20  C18  C16     0.00   0.0  0
 VAX  CONST_03   C20   C18  C16  C17     0.00   0.0  0
 VAX  CONST_04   C20   C21  C19  C17     0.00   0.0  0
 VAX  CONST_05   C18   C16  C17  C19     0.00   0.0  0
 VAX  CONST_07   C18   C20  C21  C19     0.00   0.0  0
 VAX  CONST_11   C41   C40  C38  C36     0.00   0.0  0
 VAX  CONST_12   C41   C39  C37  C36     0.00   0.0  0
 VAX  CONST_13   C39   C37  C36  C38     0.00   0.0  0
 VAX  CONST_14   C39   C41  C40  C38     0.00   0.0  0
 VAX  CONST_15   C37   C36  C38  C40     0.00   0.0  0
 VAX  CONST_16   C37   C39  C41  C40     0.00   0.0  0
 VAX  CONST_17   C65   O66  C39  C41   180.00   0.0  0
 VAX  CONST_20   C65   O66  C39  C37     0.00   0.0  0
 VAX  CONST_21   C52   C50  C48  C47     0.00   0.0  0
 VAX  CONST_22   C73   C50  C48  C47   180.00   0.0  0
 VAX  CONST_23   C52   C51  C49  C47     0.00   0.0  0
 VAX  CONST_24   C51   C49  C47  C48     0.00   0.0  0
 VAX  CONST_25   C51   C52  C50  C48     0.00   0.0  0
 VAX  CONST_28   C49   C47  C48  C50     0.00   0.0  0
 VAX  CONST_29   C49   C51  C52  C50     0.00   0.0  0
 VAX  CONST_30   C74   C72  C73  C50   180.00   0.0  0
 VAX  CONST_31   C76   C75  C73  C50   180.00   0.0  0
 VAX  CONST_34   C73   C50  C52  C51   180.00   0.0  0
 VAX  CONST_35   C65   C63  C61  C60     0.00   0.0  0
 VAX  CONST_36   C65   C64  C62  C60     0.00   0.0  0
 VAX  CONST_37   C64   C62  C60  C61     0.00   0.0  0
 VAX  CONST_38   C64   C65  C63  C61     0.00   0.0  0
 VAX  CONST_39   C62   C60  C61  C63     0.00   0.0  0
 VAX  CONST_40   C62   C64  C65  C63     0.00   0.0  0
 VAX  CONST_41   C76   C75  C73  C72     0.00   0.0  0
 VAX  CONST_42   C76   C77  C74  C72     0.00   0.0  0
 VAX  CONST_43   C77   C74  C72  C73     0.00   0.0  0
 VAX  CONST_44   C77   C76  C75  C73     0.00   0.0  0
 VAX  CONST_45   C74   C72  C73  C75     0.00   0.0  0
 VAX  CONST_46   C74   C77  C76  C75     0.00   0.0  0
 VAX  CONST_47   C25   N24  C12  C11   180.00   0.0  0
 VAX  CONST_48   C33   N32  C26  C25   180.00   0.0  0
 VAX  CONST_50   C55   N54  C45  C44     0.00   0.0  0
 VAX  CONST_52   CL2   C19  C17  C16   180.00   0.0  0
 VAX  CONST_53   O22   C21  C19  CL2     0.00   0.0  0
 VAX  CONST_54   C20   C21  C19  CL2   180.00   0.0  0
 VAX  CONST_55   O42   C41  C40  O22     0.00   0.0  0
 VAX  CONST_56   O42   C41  C40  C38   180.00   0.0  0
 VAX  CONST_57   C37   C39  C41  O42   180.00   0.0  0
 VAX  CONST_58   O66   C39  C41  O42     0.00   0.0  0
 VAX  CONST_59   O53   C52  C50  C48   180.00   0.0  0
 VAX  CONST_60   O79   C75  C73  C50     0.00   0.0  0
 VAX  CONST_61   C73   C50  C52  O53     0.00   0.0  0
 VAX  CONST_62   C49   C51  C52  O53   180.00   0.0  0
 VAX  CONST_63   CL6   C64  C62  C60   180.00   0.0  0
 VAX  CONST_64   CL6   C64  C65  C63   180.00   0.0  0
 VAX  CONST_65   CL6   C64  C65  O66     0.00   0.0  0
 VAX  CONST_66   O79   C75  C73  C72   180.00   0.0  0
 VAX  CONST_67   O78   C77  C74  C72   180.00   0.0  0
 VAX  CONST_68   O78   C77  C76  C75   180.00   0.0  0
 VAX  CONST_69   C77   C76  C75  O79   180.00   0.0  0
 VAX  CONST_70   C25   N24  C12  O13     0.00   0.0  0
 VAX  CONST_71   C33   N32  C26  O27     0.00   0.0  0
 VAX  CONST_73   C55   N54  C45  O46   180.00   0.0  0
 VAX  CONST_75   H17   C17  C16  C14     0.00   0.0  0
 VAX  CONST_76   H18   C18  C16  C14     0.00   0.0  0
 VAX  CONST_77   H20   C20  C18  C16   180.00   0.0  0
 VAX  CONST_78   H18   C18  C16  C17   180.00   0.0  0
 VAX  CONST_79   H20   C20  C21  C19   180.00   0.0  0
 VAX  CONST_80   H17   C17  C19  C21   180.00   0.0  0
 VAX  CONST_81   H18   C18  C20  C21   180.00   0.0  0
 VAX  CONST_82   H20   C20  C21  O22     0.00   0.0  0
 VAX  CONST_83   H38   C38  C40  O22     0.00   0.0  0
 VAX  CONST_84   H17   C17  C16  C18   180.00   0.0  0
 VAX  CONST_85   H38   C38  C36  C33     0.00   0.0  0
 VAX  CONST_86   H37   C37  C36  C33     0.00   0.0  0
 VAX  CONST_87   H37   C37  C36  C38   180.00   0.0  0
 VAX  CONST_88   H38   C38  C40  C41   180.00   0.0  0
 VAX  CONST_89   H37   C37  C39  C41   180.00   0.0  0
 VAX  CONST_90   H38   C38  C36  C37   180.00   0.0  0
 VAX  CONST_91   H48   C48  C47  C44     0.00   0.0  0
 VAX  CONST_92   H49   C49  C47  C44     0.00   0.0  0
 VAX  CONST_93   H51   C51  C49  C47   180.00   0.0  0
 VAX  CONST_94   H49   C49  C47  C48   180.00   0.0  0
 VAX  CONST_95   H51   C51  C52  C50   180.00   0.0  0
 VAX  CONST_96   H48   C48  C50  C52   180.00   0.0  0
 VAX  CONST_97   H49   C49  C51  C52   180.00   0.0  0
 VAX  CONST_98   H48   C48  C47  C49   180.00   0.0  0
 VAX  CONST_99   H61   C61  C60  C58     0.00   0.0  0
 VAX  CONST_100  H62   C62  C60  C58     0.00   0.0  0
 VAX  CONST_101  H63   C63  C61  C60   180.00   0.0  0
 VAX  CONST_102  H62   C62  C60  C61   180.00   0.0  0
 VAX  CONST_103  H61   C61  C63  C65   180.00   0.0  0
 VAX  CONST_104  H62   C62  C64  C65   180.00   0.0  0
 VAX  CONST_105  H37   C37  C39  O66     0.00   0.0  0
 VAX  CONST_106  H63   C63  C65  O66     0.00   0.0  0
 VAX  CONST_107  H63   C63  C65  C64   180.00   0.0  0
 VAX  CONST_108  H61   C61  C60  C62   180.00   0.0  0
 VAX  CONST_109  H74   C74  C72  C69     0.00   0.0  0
 VAX  CONST_110  H48   C48  C50  C73     0.00   0.0  0
 VAX  CONST_111  H74   C74  C72  C73   180.00   0.0  0
 VAX  CONST_112  H76   C76  C75  C73   180.00   0.0  0
 VAX  CONST_113  H74   C74  C77  C76   180.00   0.0  0
 VAX  CONST_114  H76   C76  C77  C74   180.00   0.0  0
 VAX  CONST_115  HN4   N24  C12  C11     0.00   0.0  0
 VAX  CONST_116  HN2   N32  C26  C25     0.00   0.0  0
 VAX  CONST_117  HN3   N43  C34  C33     0.00   0.0  0
 VAX  CONST_118  HN5   N54  C45  C44   180.00   0.0  0
 VAX  CONST_119  HN8   N68  C56  C55     0.00   0.0  0
 VAX  CONST_120  HN4   N24  C12  O13   180.00   0.0  0
 VAX  CONST_121  HN2   N32  C26  O27   180.00   0.0  0
 VAX  CONST_122  HN3   N43  C34  O35   180.00   0.0  0
 VAX  CONST_123  HN5   N54  C45  O46     0.00   0.0  0
 VAX  CONST_124  HN8   N68  C56  O57   180.00   0.0  0
 VAX  CONST_125  C11   N10  C4   C3    180.00   0.0  0
 VAX  CONST_126  C11   N10  C4   O5      0.00   0.0  0
 VAX  CONST_127  HO0   O80  C70  C69   180.00   0.0  0
 VAX  CONST_128  HN0   N10  C4   C3      0.00   0.0  0
 VAX  CONST_129  HN0   N10  C4   O5    180.00   0.0  0
 VAX  CONST_130  HN11  N31  C29  C28     0.00   0.0  0
 VAX  CONST_131  HN12  N31  C29  C28   180.00   0.0  0
 VAX  CONST_132  HN11  N31  C29  O30   180.00   0.0  0
 VAX  CONST_133  HN12  N31  C29  O30     0.00   0.0  0
 VAX  CONST_134  HO0   O80  C70  O71     0.00   0.0  0
 VAX  Var_01     C1'   O42  C41  C40   -75.11  30.0  2
 VAX  Var_02     C1'   O42  C41  C39   109.40  30.0  2
 VAX  Var_03     O30   C29  C28  C25   -39.14  30.0  3
 VAX  Var_04     N31   C29  C28  C25   141.78  30.0  3
 VAX  Var_05     C8    C7   C6   C3     66.58  30.0  3
 VAX  Var_06     C9    C7   C6   C3   -171.14  30.0  3
 VAX  Var_07     H11A  C1   N2   C3    -59.08  30.0  3
 VAX  Var_08     H12   C1   N2   C3     61.48  30.0  3
 VAX  Var_09     H13   C1   N2   C3   -178.76  30.0  3
 VAX  Var_10     H7    C7   C6   C3    -53.78  30.0  3
 VAX  Var_11     H81A  C8   C7   C6    179.41  30.0  3
 VAX  Var_12     H82   C8   C7   C6    -60.81  30.0  3
 VAX  Var_13     H83A  C8   C7   C6     60.16  30.0  3
 VAX  Var_14     H91   C9   C7   C6     60.69  30.0  3
 VAX  Var_15     H92   C9   C7   C6    -59.37  30.0  3
 VAX  Var_16     H93   C9   C7   C6   -179.00  30.0  3
 VAX  Var_17     H61A  C6   C7   C8   -169.61  30.0  2
 VAX  Var_18     H62A  C6   C7   C8    -54.44  30.0  2
 VAX  Var_19     H91   C9   C7   C8   -176.33  30.0  3
 VAX  Var_20     H92   C9   C7   C8     63.61  30.0  3
 VAX  Var_21     H93   C9   C7   C8    -56.01  30.0  3
 VAX  Var_22     H61A  C6   C7   C9    -47.33  30.0  2
 VAX  Var_23     H62A  C6   C7   C9     67.84  30.0  2
 VAX  Var_24     H81A  C8   C7   C9     58.27  30.0  3
 VAX  Var_25     H82   C8   C7   C9    178.06  30.0  3
 VAX  Var_26     H83A  C8   C7   C9    -60.98  30.0  3
 VAX  Var_27     H281  C28  C29  O30    80.75  30.0  1
 VAX  Var_28     H282  C28  C29  O30  -162.64  30.0  1
 VAX  Var_29     H281  C28  C29  N31   -98.34  30.0  1
 VAX  Var_30     H282  C28  C29  N31    18.28  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
 VAX  chir_01  C3   N2   C6   C4   positiv
 VAX  chir_02  C11  N10  C14  C12  positiv
 VAX  chir_03  C14  O15  C11  C16  negativ
 VAX  chir_04  C25  N24  C28  C26  negativ
 VAX  chir_05  C33  N32  C36  C34  positiv
 VAX  chir_06  C44  N43  C47  C45  positiv
 VAX  chir_07  C55  N54  C58  C56  negativ
 VAX  chir_08  C58  O59  C55  C60  negativ
 VAX  chir_09  C69  N68  C72  C70  negativ
 VAX  chir_10  C81  O59  O82  C90  positiv
 VAX  chir_11  C83  O82  C85  C84  positiv
 VAX  chir_12  C85  O86  C83  C87  negativ
 VAX  chir_13  C87  C90  C89  C85  negativ
 VAX  chir_14  C1'  O42  C2'  O5'  negativ
 VAX  chir_15  C2'  O2'  C3'  C1'  positiv
 VAX  chir_16  C3'  O3'  C2'  C4'  positiv
 VAX  chir_17  C4'  O4'  C5'  C3'  positiv
 VAX  chir_18  C5'  O5'  C4'  C6'  negativ
 VAX  chir_19  C1B  O2'  O5B  C2B  positiv
 VAX  chir_20  C3B  C4B  C3M  C2B  positiv
 VAX  chir_21  C4B  O4B  C5B  C3B  negativ
 VAX  chir_22  C5B  O5B  C4B  C5M  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
 VAX  plan-1   C14   0.020
 VAX  plan-1   C16   0.020
 VAX  plan-1   C17   0.020
 VAX  plan-1   C19   0.020
 VAX  plan-1   CL2   0.020
 VAX  plan-1   C21   0.020
 VAX  plan-1   O22   0.020
 VAX  plan-1   C20   0.020
 VAX  plan-1   C18   0.020
 VAX  plan-1   H17   0.020
 VAX  plan-1   H20   0.020
 VAX  plan-1   H18   0.020
 VAX  plan-2   C33   0.020
 VAX  plan-2   C34   0.020
 VAX  plan-2   O35   0.020
 VAX  plan-2   N43   0.020
 VAX  plan-2   C44   0.020
 VAX  plan-2   HN3   0.020
 VAX  plan-3   C44   0.020
 VAX  plan-3   C45   0.020
 VAX  plan-3   O46   0.020
 VAX  plan-3   N54   0.020
 VAX  plan-3   C55   0.020
 VAX  plan-3   HN5   0.020
 VAX  plan-4   C55   0.020
 VAX  plan-4   C56   0.020
 VAX  plan-4   O57   0.020
 VAX  plan-4   N68   0.020
 VAX  plan-4   C69   0.020
 VAX  plan-4   HN8   0.020
 VAX  plan-5   O22   0.020
 VAX  plan-5   C33   0.020
 VAX  plan-5   C36   0.020
 VAX  plan-5   C38   0.020
 VAX  plan-5   C40   0.020
 VAX  plan-5   C41   0.020
 VAX  plan-5   O42   0.020
 VAX  plan-5   C39   0.020
 VAX  plan-5   C37   0.020
 VAX  plan-5   O66   0.020
 VAX  plan-5   H38   0.020
 VAX  plan-5   H37   0.020
 VAX  plan-6   C69   0.020
 VAX  plan-6   C70   0.020
 VAX  plan-6   O71   0.020
 VAX  plan-6   O80   0.020
 VAX  plan-6   HO0   0.020
 VAX  plan-7   C44   0.020
 VAX  plan-7   C47   0.020
 VAX  plan-7   C48   0.020
 VAX  plan-7   C50   0.020
 VAX  plan-7   C52   0.020
 VAX  plan-7   O53   0.020
 VAX  plan-7   C51   0.020
 VAX  plan-7   C49   0.020
 VAX  plan-7   C73   0.020
 VAX  plan-7   H48   0.020
 VAX  plan-7   H51   0.020
 VAX  plan-7   H49   0.020
 VAX  plan-8   C58   0.020
 VAX  plan-8   C60   0.020
 VAX  plan-8   C61   0.020
 VAX  plan-8   C63   0.020
 VAX  plan-8   C65   0.020
 VAX  plan-8   O66   0.020
 VAX  plan-8   C64   0.020
 VAX  plan-8   CL6   0.020
 VAX  plan-8   C62   0.020
 VAX  plan-8   H61   0.020
 VAX  plan-8   H63   0.020
 VAX  plan-8   H62   0.020
 VAX  plan-9   C50   0.020
 VAX  plan-9   C69   0.020
 VAX  plan-9   C72   0.020
 VAX  plan-9   C73   0.020
 VAX  plan-9   C75   0.020
 VAX  plan-9   O79   0.020
 VAX  plan-9   C76   0.020
 VAX  plan-9   C77   0.020
 VAX  plan-9   O78   0.020
 VAX  plan-9   C74   0.020
 VAX  plan-9   H76   0.020
 VAX  plan-9   H74   0.020
 VAX  plan-10  C3    0.020
 VAX  plan-10  C4    0.020
 VAX  plan-10  O5    0.020
 VAX  plan-10  N10   0.020
 VAX  plan-10  C11   0.020
 VAX  plan-10  HN0   0.020
 VAX  plan-11  C11   0.020
 VAX  plan-11  C12   0.020
 VAX  plan-11  O13   0.020
 VAX  plan-11  N24   0.020
 VAX  plan-11  C25   0.020
 VAX  plan-11  HN4   0.020
 VAX  plan-12  C28   0.020
 VAX  plan-12  C29   0.020
 VAX  plan-12  O30   0.020
 VAX  plan-12  N31   0.020
 VAX  plan-12  HN11  0.020
 VAX  plan-12  HN12  0.020
 VAX  plan-13  C25   0.020
 VAX  plan-13  C26   0.020
 VAX  plan-13  O27   0.020
 VAX  plan-13  N32   0.020
 VAX  plan-13  C33   0.020
 VAX  plan-13  HN2   0.020

