# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 04:49:12 2022
#   Inital geometry file: a 323 line input string
#   Ligand name: (3aS,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-1-[4-(4-pyridin-3-yl-1H-imidazol-1-yl)butyl]-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]4N(CCCCn5cnc(c5)c6cccnc6)C(=O)O[C@]14C)OC
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 RU6  RU6  '(3aS,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-1-[4-(4-pyridin-3-yl-1H-imidazol-1-yl)butyl]-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside'  ligand  150  69  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_RU6
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
 RU6  O9    O  O2    0  -0.492   6.9318  -1.3737   1.3494
 RU6  O7    O  O2    0  -0.514   5.9503  -1.9585   3.3015
 RU6  O8    O  OH1   0  -0.669   7.3711   0.0672   4.6478
 RU6  O2    O  O2    0  -0.466   0.1840  -3.0562   5.0238
 RU6  O13   O  O     0  -0.484  -0.7326  -6.4746   5.8112
 RU6  O10   O  O2    0  -0.506   3.2583  -4.2823   2.6238
 RU6  O3    O  O2    0  -0.488   2.5785  -0.1851   2.2636
 RU6  O5    O  O2    0  -0.498   4.2659   1.7904   0.8823
 RU6  O6    O  OH1   0  -0.672   4.7674   1.1726  -1.7394
 RU6  O4    O  O2    0  -0.504   2.3708  -0.9407   0.0628
 RU6  N1    N  NT    0  -0.434   9.4325   1.3478   3.3501
 RU6  N2    N  NR5   0  -0.473   0.2265  -6.7909   3.8561
 RU6  N3    N  NR5   0  -0.410  -0.3422  -4.4315  -1.7613
 RU6  N4    N  N     0  -0.461   0.9235  -3.4416  -3.2659
 RU6  N5    N  N     0  -0.398  -0.1049  -6.1693  -7.1639
 RU6  C1    C  C     0   0.607   0.1764  -2.3144   3.9159
 RU6  C2    C  CH1   0  -0.409   1.0904  -1.1180   4.0246
 RU6  C30   C  CH3   0  -0.667   0.2792   0.1595   3.8131
 RU6  C4    C  CH1   0  -0.308   3.5508  -1.6961   3.8486
 RU6  C31   C  CH3   0  -0.662   4.0520  -0.5145   4.6771
 RU6  C5    C  CH1   0   0.066   4.6312  -2.3243   2.9315
 RU6  C22   C  CH1   0   0.317   6.5189  -0.9065   2.6105
 RU6  C23   C  CH1   0   0.040   7.7339  -0.3993   3.3787
 RU6  C24   C  CH1   0  -0.155   8.3704   0.7327   2.5676
 RU6  C25   C  CH2   0  -0.444   8.7242   0.2351   1.1690
 RU6  C26   C  CH1   0   0.029   7.4819  -0.3616   0.5196
 RU6  C27   C  CH3   0  -0.685   7.7677  -0.9725  -0.8350
 RU6  C28   C  CH3   0  -0.520   9.6854   2.7253   2.9832
 RU6  C29   C  CH3   0  -0.536  10.6644   0.5848   3.4124
 RU6  C6    C  CT    0   0.211   4.5947  -3.8781   2.8971
 RU6  C32   C  CH3   0  -0.702   5.5796  -4.3903   1.8450
 RU6  C7    C  CH2   0  -0.426   4.9112  -4.4886   4.2659
 RU6  C8    C  CH1   0  -0.392   4.9040  -6.0220   4.3008
 RU6  C33   C  CH3   0  -0.672   5.4158  -6.5073   5.6610
 RU6  C9    C  C     0   0.489   3.5455  -6.6242   3.9783
 RU6  C10   C  CH1   0  -0.373   2.4414  -6.4873   5.0263
 RU6  C11   C  CR15  0  -0.104   1.1174  -5.8606   4.5224
 RU6  C39   C  CR5   0   0.683  -0.7996  -7.1558   4.6493
 RU6  C13   C  CH1   0   0.018  -0.6936  -4.1823   5.1505
 RU6  C12   C  CR5   0   0.185   0.1707  -5.3657   5.6576
 RU6  C35   C  CH3   0  -0.722   0.8114  -5.0656   6.9972
 RU6  C38   C  CH3   0  -0.447   2.8536  -4.3424   1.2783
 RU6  C41   C  CH2   0  -0.478  -0.5748  -5.9889   1.6744
 RU6  C42   C  CH2   0  -0.453  -0.3121  -5.9857   0.1736
 RU6  C43   C  CH2   0  -0.299  -0.9198  -4.7414  -0.4689
 RU6  C44   C  CR15  0   0.097   0.5377  -3.4388  -2.0188
 RU6  C45   C  CR5   0   0.124   0.2699  -4.4890  -3.8542
 RU6  C46   C  CR6   0  -0.053   0.4565  -4.8061  -5.2656
 RU6  C47   C  CR16  0  -0.190   1.3481  -4.0826  -6.0561
 RU6  C48   C  CR16  0  -0.312   1.4977  -4.4187  -7.3906
 RU6  C49   C  CR16  0  -0.081   0.7509  -5.4693  -7.9017
 RU6  C50   C  CR16  0  -0.126  -0.2425  -5.8425  -5.8882
 RU6  C51   C  CR15  0  -0.098  -0.5219  -5.1175  -2.9237
 RU6  C34   C  CH3   0  -0.687   2.2478  -7.8778   5.6414
 RU6  C36   C  CH2   0  -0.439  -1.8532  -3.8060   6.0635
 RU6  C37   C  CH3   0  -0.676  -2.7206  -2.6836   5.5072
 RU6  C3    C  CH1   0   0.050   2.2954  -1.3231   3.0460
 RU6  C14   C  CH1   0   0.297   1.8736  -0.0876   1.0572
 RU6  C15   C  CH2   0  -0.502   1.8598   1.3623   0.6080
 RU6  C16   C  CT    0   0.163   3.1722   1.8395  -0.0186
 RU6  C19   C  CH3   0  -0.684   2.9808   3.2396  -0.5992
 RU6  C17   C  CH1   0   0.054   3.5532   0.8347  -1.1147
 RU6  C18   C  CH1   0   0.004   3.6032  -0.5956  -0.5608
 RU6  C21   C  CH3   0  -0.704   3.8363  -1.6147  -1.6587
 RU6  HO8   H  HOH1  0   0.438   8.0442   0.7330   4.8605
 RU6  HO6   H  HOH1  0   0.448   5.4103   1.3660  -1.0474
 RU6  H2    H  HCH1  0   0.275   1.4742  -1.0827   5.0452
 RU6  H301  H  HCH3  0   0.249  -0.4677   0.2602   4.6018
 RU6  H302  H  HCH3  0   0.253   0.9266   1.0328   3.8632
 RU6  H303  H  HCH3  0   0.235  -0.2484   0.1781   2.8611
 RU6  H4    H  HCH1  0   0.239   3.2172  -2.4546   4.5632
 RU6  H311  H  HCH3  0   0.241   4.8703  -0.8071   5.3297
 RU6  H312  H  HCH3  0   0.233   4.3978   0.3157   4.0642
 RU6  H313  H  HCH3  0   0.228   3.2536  -0.1317   5.3147
 RU6  H5    H  HCH1  0   0.244   4.4476  -1.9837   1.9063
 RU6  H22   H  HCH1  0   0.193   5.7925  -0.0849   2.4689
 RU6  H23   H  HCH1  0   0.197   8.4447  -1.2399   3.4521
 RU6  H24   H  HCH1  0   0.235   7.5957   1.5046   2.4579
 RU6  H251  H  HCH2  0   0.245   9.0997   1.0539   0.5501
 RU6  H252  H  HCH2  0   0.232   9.5083  -0.5274   1.2132
 RU6  H26   H  HCH1  0   0.193   6.7403   0.4449   0.4008
 RU6  H271  H  HCH3  0   0.231   8.1740  -0.2149  -1.5050
 RU6  H272  H  HCH3  0   0.230   8.4980  -1.7787  -0.7539
 RU6  H273  H  HCH3  0   0.244   6.8623  -1.3739  -1.2902
 RU6  H281  H  HCH3  0   0.236   8.7641   3.3056   3.0419
 RU6  H282  H  HCH3  0   0.201  10.0959   2.8444   1.9704
 RU6  H283  H  HCH3  0   0.237  10.4008   3.1647   3.6794
 RU6  H291  H  HCH3  0   0.239  10.4690  -0.4570   3.6672
 RU6  H292  H  HCH3  0   0.242  11.3056   0.9972   4.1926
 RU6  H293  H  HCH3  0   0.208  11.2370   0.5978   2.4752
 RU6  H321  H  HCH3  0   0.236   5.4736  -3.8658   0.8945
 RU6  H322  H  HCH3  0   0.253   6.6041  -4.2403   2.1804
 RU6  H323  H  HCH3  0   0.241   5.4412  -5.4550   1.6580
 RU6  H71   H  HCH2  0   0.236   4.2112  -4.1146   5.0201
 RU6  H72   H  HCH2  0   0.255   5.9005  -4.1567   4.5876
 RU6  H8    H  HCH1  0   0.264   5.5932  -6.4012   3.5431
 RU6  H331  H  HCH3  0   0.253   6.4489  -6.1856   5.7929
 RU6  H332  H  HCH3  0   0.228   4.8412  -6.0971   6.4927
 RU6  H333  H  HCH3  0   0.244   5.4009  -7.5944   5.7380
 RU6  H10   H  HCH1  0   0.260   2.8170  -5.8134   5.7994
 RU6  H11   H  HCR5  0   0.289   1.3665  -5.0326   3.8579
 RU6  H13   H  HCH1  0   0.265  -1.0948  -4.4452   4.1670
 RU6  H351  H  HCH3  0   0.262   1.3240  -5.9333   7.4064
 RU6  H352  H  HCH3  0   0.254   1.5361  -4.2581   6.9063
 RU6  H353  H  HCH3  0   0.271   0.0619  -4.7603   7.7254
 RU6  H381  H  HCH3  0   0.236   3.2598  -5.2143   0.7585
 RU6  H382  H  HCH3  0   0.228   3.1142  -3.4440   0.7145
 RU6  H383  H  HCH3  0   0.230   1.7670  -4.4176   1.2785
 RU6  H401  H  HCH2  0   0.263  -0.1667  -8.0450   2.2471
 RU6  H402  H  HCH2  0   0.269   1.2614  -7.0492   2.0951
 RU6  H411  H  HCH2  0   0.232  -0.3058  -5.0038   2.0667
 RU6  H412  H  HCH2  0   0.251  -1.6415  -6.1136   1.8796
 RU6  H421  H  HCH2  0   0.258  -0.7061  -6.8890  -0.2977
 RU6  H422  H  HCH2  0   0.234   0.7663  -5.9879  -0.0054
 RU6  H431  H  HCH2  0   0.256  -0.7507  -3.8713   0.1681
 RU6  H432  H  HCH2  0   0.276  -1.9994  -4.8464  -0.5790
 RU6  H44   H  HCR5  0   0.277   0.8586  -2.7366  -1.2620
 RU6  H47   H  HCR6  0   0.265   1.9153  -3.2684  -5.6245
 RU6  H48   H  HCR6  0   0.269   2.1840  -3.8774  -8.0272
 RU6  H49   H  HCR6  0   0.262   0.8453  -5.7564  -8.9428
 RU6  H50   H  HCR6  0   0.250  -0.9520  -6.4372  -5.3208
 RU6  H51   H  HCR5  0   0.294  -1.1814  -5.9675  -2.9850
 RU6  H341  H  HCH3  0   0.257   3.1848  -8.2645   6.0416
 RU6  H342  H  HCH3  0   0.247   1.5350  -7.8675   6.4647
 RU6  H343  H  HCH3  0   0.247   1.8907  -8.5847   4.8940
 RU6  H361  H  HCH2  0   0.240  -1.4825  -3.5195   7.0499
 RU6  H362  H  HCH2  0   0.246  -2.4722  -4.6926   6.2083
 RU6  H371  H  HCH3  0   0.222  -2.1820  -1.7374   5.4437
 RU6  H372  H  HCH3  0   0.229  -3.1052  -2.9205   4.5147
 RU6  H373  H  HCH3  0   0.244  -3.5756  -2.5174   6.1619
 RU6  H3    H  HCH1  0   0.269   2.0561  -2.1515   2.3761
 RU6  H14   H  HCH1  0   0.220   0.8434  -0.4342   1.1972
 RU6  H151  H  HCH2  0   0.254   1.0775   1.4693  -0.1484
 RU6  H152  H  HCH2  0   0.258   1.5576   2.0043   1.4391
 RU6  H201  H  HCH3  0   0.213   3.3689   2.5190   2.6199
 RU6  H202  H  HCH3  0   0.215   4.2910   3.7155   1.6856
 RU6  H203  H  HCH3  0   0.227   5.1295   2.4445   2.5797
 RU6  H191  H  HCH3  0   0.242   3.9178   3.6523  -0.9729
 RU6  H192  H  HCH3  0   0.238   2.2716   3.2140  -1.4271
 RU6  H193  H  HCH3  0   0.236   2.5797   3.9281   0.1466
 RU6  H17   H  HCH1  0   0.233   2.7820   0.8730  -1.8933
 RU6  H18   H  HCH1  0   0.230   4.4230  -0.6661   0.1653
 RU6  H211  H  HCH3  0   0.231   3.9347  -2.6201  -1.2479
 RU6  H212  H  HCH3  0   0.237   3.0179  -1.6247  -2.3807
 RU6  H213  H  HCH3  0   0.241   4.7586  -1.3921  -2.1916
 RU6  C40   C  CH2   0  -0.312   0.2270  -7.0447   2.4285
 RU6  O1    O  O     0  -0.436  -0.4791  -2.5690   2.9366
 RU6  O12   O  O     0  -0.479  -1.6733  -7.9584   4.4242
 RU6  O11   O  O     0  -0.408   3.3888  -7.3106   2.9924
 RU6  C20   C  CH3   0  -0.406   4.2447   2.6631   1.9814

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
 RU6  O9   C26   single    1.420  0.020  1.420
 RU6  O9   C22   single    1.407  0.020  1.407
 RU6  O7   C22   single    1.381  0.020  1.381
 RU6  O7   C5    single    1.418  0.020  1.418
 RU6  O8   C23   single    1.400  0.020  1.400
 RU6  O8   HO8   single    0.850  0.020  0.980
 RU6  O2   C1    single    1.333  0.020  1.333
 RU6  O2   C13   single    1.433  0.020  1.433
 RU6  O1   C1    double    1.206  0.020  1.206
 RU6  O12  C39   double    1.208  0.020  1.208
 RU6  O13  C39   single    1.348  0.020  1.348
 RU6  O13  C12   single    1.439  0.020  1.439
 RU6  O10  C6    single    1.423  0.020  1.423
 RU6  O10  C38   single    1.406  0.020  1.406
 RU6  O11  C9    double    1.211  0.020  1.211
 RU6  O3   C14   single    1.401  0.020  1.401
 RU6  O3   C3    single    1.410  0.020  1.410
 RU6  O5   C20   single    1.404  0.020  1.404
 RU6  O5   C16   single    1.418  0.020  1.418
 RU6  O6   C17   single    1.407  0.020  1.407
 RU6  O6   HO6   single    0.850  0.020  0.980
 RU6  O4   C18   single    1.424  0.020  1.424
 RU6  O4   C14   single    1.401  0.020  1.401
 RU6  N1   C28   single    1.448  0.020  1.448
 RU6  N1   C29   single    1.450  0.020  1.450
 RU6  N1   C24   single    1.456  0.020  1.456
 RU6  N2   C40   single    1.450  0.020  1.450
 RU6  N2   C11   single    1.450  0.020  1.450
 RU6  N2   C39   single    1.347  0.020  1.347
 RU6  N3   C51   aromatic  1.362  0.020  1.362
 RU6  N3   C43   single    1.449  0.020  1.449
 RU6  N3   C44   aromatic  1.351  0.020  1.351
 RU6  N4   C45   aromatic  1.368  0.020  1.368
 RU6  N4   C44   aromatic  1.305  0.020  1.305
 RU6  N5   C49   aromatic  1.329  0.020  1.329
 RU6  N5   C50   aromatic  1.324  0.020  1.324
 RU6  C1   C2    single    1.509  0.020  1.509
 RU6  C2   C3    single    1.566  0.020  1.566
 RU6  C2   C30   single    1.528  0.020  1.528
 RU6  C2   H2    single    0.970  0.020  1.090
 RU6  C30  H301  single    0.970  0.020  1.090
 RU6  C30  H302  single    0.970  0.020  1.090
 RU6  C30  H303  single    0.970  0.020  1.090
 RU6  C4   C5    single    1.550  0.020  1.550
 RU6  C4   C31   single    1.528  0.020  1.528
 RU6  C4   C3    single    1.536  0.020  1.536
 RU6  C4   H4    single    0.970  0.020  1.090
 RU6  C31  H311  single    0.970  0.020  1.090
 RU6  C31  H312  single    0.970  0.020  1.090
 RU6  C31  H313  single    0.970  0.020  1.090
 RU6  C5   C6    single    1.555  0.020  1.555
 RU6  C5   H5    single    0.970  0.020  1.090
 RU6  C22  C23   single    1.524  0.020  1.524
 RU6  C22  H22   single    0.970  0.020  1.090
 RU6  C23  C24   single    1.531  0.020  1.531
 RU6  C23  H23   single    0.970  0.020  1.090
 RU6  C24  C25   single    1.526  0.020  1.526
 RU6  C24  H24   single    0.970  0.020  1.090
 RU6  C25  C26   single    1.523  0.020  1.523
 RU6  C25  H251  single    0.970  0.020  1.090
 RU6  C25  H252  single    0.970  0.020  1.090
 RU6  C26  C27   single    1.513  0.020  1.513
 RU6  C26  H26   single    0.970  0.020  1.090
 RU6  C27  H271  single    0.970  0.020  1.090
 RU6  C27  H272  single    0.970  0.020  1.090
 RU6  C27  H273  single    0.970  0.020  1.090
 RU6  C28  H281  single    0.970  0.020  1.090
 RU6  C28  H282  single    0.970  0.020  1.090
 RU6  C28  H283  single    0.970  0.020  1.090
 RU6  C29  H291  single    0.970  0.020  1.090
 RU6  C29  H292  single    0.970  0.020  1.090
 RU6  C29  H293  single    0.970  0.020  1.090
 RU6  C6   C32   single    1.529  0.020  1.529
 RU6  C6   C7    single    1.532  0.020  1.532
 RU6  C32  H321  single    0.970  0.020  1.090
 RU6  C32  H322  single    0.970  0.020  1.090
 RU6  C32  H323  single    0.970  0.020  1.090
 RU6  C7   C8    single    1.534  0.020  1.534
 RU6  C7   H71   single    0.970  0.020  1.090
 RU6  C7   H72   single    0.970  0.020  1.090
 RU6  C8   C33   single    1.532  0.020  1.532
 RU6  C8   C9    single    1.521  0.020  1.521
 RU6  C8   H8    single    0.970  0.020  1.090
 RU6  C33  H331  single    0.970  0.020  1.090
 RU6  C33  H332  single    0.970  0.020  1.090
 RU6  C33  H333  single    0.970  0.020  1.090
 RU6  C9   C10   single    1.528  0.020  1.528
 RU6  C10  C34   single    1.533  0.020  1.533
 RU6  C10  C11   single    1.549  0.020  1.549
 RU6  C10  H10   single    0.970  0.020  1.090
 RU6  C11  C12   single    1.559  0.020  1.559
 RU6  C11  H11   single    0.970  0.020  1.090
 RU6  C13  C12   single    1.551  0.020  1.551
 RU6  C13  C36   single    1.523  0.020  1.523
 RU6  C13  H13   single    0.970  0.020  1.090
 RU6  C12  C35   single    1.515  0.020  1.515
 RU6  C35  H351  single    0.970  0.020  1.090
 RU6  C35  H352  single    0.970  0.020  1.090
 RU6  C35  H353  single    0.970  0.020  1.090
 RU6  C38  H381  single    0.970  0.020  1.090
 RU6  C38  H382  single    0.970  0.020  1.090
 RU6  C38  H383  single    0.970  0.020  1.090
 RU6  C40  C41   single    1.525  0.020  1.525
 RU6  C40  H401  single    0.970  0.020  1.090
 RU6  C40  H402  single    0.970  0.020  1.090
 RU6  C41  C42   single    1.524  0.020  1.524
 RU6  C41  H411  single    0.970  0.020  1.090
 RU6  C41  H412  single    0.970  0.020  1.090
 RU6  C42  C43   single    1.527  0.020  1.527
 RU6  C42  H421  single    0.970  0.020  1.090
 RU6  C42  H422  single    0.970  0.020  1.090
 RU6  C43  H431  single    0.970  0.020  1.090
 RU6  C43  H432  single    0.970  0.020  1.090
 RU6  C44  H44   single    0.930  0.020  1.080
 RU6  C45  C51   aromatic  1.374  0.020  1.374
 RU6  C45  C46   single    1.459  0.020  1.459
 RU6  C46  C47   aromatic  1.394  0.020  1.394
 RU6  C46  C50   aromatic  1.397  0.020  1.397
 RU6  C47  C48   aromatic  1.384  0.020  1.384
 RU6  C47  H47   single    0.930  0.020  1.080
 RU6  C48  C49   aromatic  1.387  0.020  1.387
 RU6  C48  H48   single    0.930  0.020  1.080
 RU6  C49  H49   single    0.930  0.020  1.080
 RU6  C50  H50   single    0.930  0.020  1.080
 RU6  C51  H51   single    0.930  0.020  1.080
 RU6  C34  H341  single    0.970  0.020  1.090
 RU6  C34  H342  single    0.970  0.020  1.090
 RU6  C34  H343  single    0.970  0.020  1.090
 RU6  C36  C37   single    1.524  0.020  1.524
 RU6  C36  H361  single    0.970  0.020  1.090
 RU6  C36  H362  single    0.970  0.020  1.090
 RU6  C37  H371  single    0.970  0.020  1.090
 RU6  C37  H372  single    0.970  0.020  1.090
 RU6  C37  H373  single    0.970  0.020  1.090
 RU6  C3   H3    single    0.970  0.020  1.090
 RU6  C14  C15   single    1.518  0.020  1.518
 RU6  C14  H14   single    0.970  0.020  1.090
 RU6  C15  C16   single    1.531  0.020  1.531
 RU6  C15  H151  single    0.970  0.020  1.090
 RU6  C15  H152  single    0.970  0.020  1.090
 RU6  C16  C17   single    1.535  0.020  1.535
 RU6  C16  C19   single    1.528  0.020  1.528
 RU6  C20  H201  single    0.970  0.020  1.090
 RU6  C20  H202  single    0.970  0.020  1.090
 RU6  C20  H203  single    0.970  0.020  1.090
 RU6  C19  H191  single    0.970  0.020  1.090
 RU6  C19  H192  single    0.970  0.020  1.090
 RU6  C19  H193  single    0.970  0.020  1.090
 RU6  C17  C18   single    1.535  0.020  1.535
 RU6  C17  H17   single    0.970  0.020  1.090
 RU6  C18  C21   single    1.516  0.020  1.516
 RU6  C18  H18   single    0.970  0.020  1.090
 RU6  C21  H211  single    0.970  0.020  1.090
 RU6  C21  H212  single    0.970  0.020  1.090
 RU6  C21  H213  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
 RU6  C26   O9   C22   113.64  3.000
 RU6  C22   O7   C5    116.68  3.000
 RU6  HO8   O8   C23   104.33  3.000
 RU6  C13   O2   C1    120.47  3.000
 RU6  C12   O13  C39   109.18  3.000
 RU6  C38   O10  C6    117.79  3.000
 RU6  C14   O3   C3    115.67  3.000
 RU6  C20   O5   C16   117.67  3.000
 RU6  HO6   O6   C17   107.76  3.000
 RU6  C18   O4   C14   118.06  3.000
 RU6  C29   N1   C28   111.29  3.000
 RU6  C29   N1   C24   114.87  3.000
 RU6  C28   N1   C24   113.16  3.000
 RU6  C40   N2   C39   122.17  3.000
 RU6  C39   N2   C11   111.78  3.000
 RU6  C40   N2   C11   124.37  3.000
 RU6  C51   N3   C44   107.06  3.000
 RU6  C44   N3   C43   125.91  3.000
 RU6  C51   N3   C43   126.94  3.000
 RU6  C45   N4   C44   105.74  3.000
 RU6  C50   N5   C49   118.15  3.000
 RU6  C2    C1   O1    123.72  3.000
 RU6  C2    C1   O2    112.19  3.000
 RU6  O1    C1   O2    124.09  3.000
 RU6  H2    C2   C3    108.55  3.000
 RU6  H2    C2   C30   106.81  3.000
 RU6  C3    C2   C30   115.57  3.000
 RU6  H2    C2   C1    107.82  3.000
 RU6  C30   C2   C1    109.34  3.000
 RU6  C3    C2   C1    108.49  3.000
 RU6  H303  C30  H302  108.36  3.000
 RU6  H303  C30  H301  107.39  3.000
 RU6  H302  C30  H301  107.46  3.000
 RU6  H303  C30  C2    113.12  3.000
 RU6  H302  C30  C2    110.40  3.000
 RU6  H301  C30  C2    109.91  3.000
 RU6  H4    C4   C3    105.10  3.000
 RU6  H4    C4   C5    108.54  3.000
 RU6  C3    C4   C5    111.04  3.000
 RU6  H4    C4   C31   106.38  3.000
 RU6  C3    C4   C31   111.32  3.000
 RU6  C5    C4   C31   113.93  3.000
 RU6  H313  C31  H312  107.10  3.000
 RU6  H313  C31  H311  107.13  3.000
 RU6  H312  C31  H311  107.71  3.000
 RU6  H313  C31  C4    110.38  3.000
 RU6  H312  C31  C4    112.88  3.000
 RU6  H311  C31  C4    111.37  3.000
 RU6  H5    C5   C6    106.62  3.000
 RU6  H5    C5   C4    108.11  3.000
 RU6  C6    C5   C4    113.69  3.000
 RU6  H5    C5   O7    108.65  3.000
 RU6  C6    C5   O7    106.59  3.000
 RU6  C4    C5   O7    112.92  3.000
 RU6  H22   C22  C23   109.93  3.000
 RU6  H22   C22  O7    111.08  3.000
 RU6  C23   C22  O7    109.24  3.000
 RU6  H22   C22  O9    108.95  3.000
 RU6  C23   C22  O9    109.16  3.000
 RU6  O7    C22  O9    108.44  3.000
 RU6  H23   C23  C24   109.31  3.000
 RU6  H23   C23  C22   107.07  3.000
 RU6  C24   C23  C22   108.09  3.000
 RU6  H23   C23  O8    111.14  3.000
 RU6  C24   C23  O8    109.97  3.000
 RU6  C22   C23  O8    111.17  3.000
 RU6  H24   C24  C25   107.51  3.000
 RU6  H24   C24  C23   106.20  3.000
 RU6  C25   C24  C23   109.92  3.000
 RU6  H24   C24  N1    105.74  3.000
 RU6  C25   C24  N1    117.47  3.000
 RU6  C23   C24  N1    109.33  3.000
 RU6  H252  C25  H251  107.38  3.000
 RU6  H252  C25  C26   109.18  3.000
 RU6  H251  C25  C26   109.40  3.000
 RU6  H252  C25  C24   110.87  3.000
 RU6  H251  C25  C24   110.75  3.000
 RU6  C26   C25  C24   109.23  3.000
 RU6  H26   C26  C27   109.03  3.000
 RU6  H26   C26  C25   107.94  3.000
 RU6  C27   C26  C25   112.69  3.000
 RU6  H26   C26  O9    108.90  3.000
 RU6  C27   C26  O9    107.98  3.000
 RU6  C25   C26  O9    110.25  3.000
 RU6  H273  C27  H272  108.36  3.000
 RU6  H273  C27  H271  107.99  3.000
 RU6  H272  C27  H271  108.05  3.000
 RU6  H273  C27  C26   111.45  3.000
 RU6  H272  C27  C26   110.99  3.000
 RU6  H271  C27  C26   109.88  3.000
 RU6  H283  C28  H282  107.43  3.000
 RU6  H283  C28  H281  107.78  3.000
 RU6  H282  C28  H281  107.91  3.000
 RU6  H283  C28  N1    109.64  3.000
 RU6  H282  C28  N1    113.69  3.000
 RU6  H281  C28  N1    110.19  3.000
 RU6  H293  C29  H292  107.42  3.000
 RU6  H293  C29  H291  107.70  3.000
 RU6  H292  C29  H291  107.42  3.000
 RU6  H293  C29  N1    113.58  3.000
 RU6  H292  C29  N1    109.34  3.000
 RU6  H291  C29  N1    111.14  3.000
 RU6  C7    C6   C32   110.37  3.000
 RU6  C7    C6   C5    111.95  3.000
 RU6  C32   C6   C5    109.56  3.000
 RU6  C7    C6   O10   104.62  3.000
 RU6  C32   C6   O10   112.19  3.000
 RU6  C5    C6   O10   108.08  3.000
 RU6  H323  C32  H322  107.88  3.000
 RU6  H323  C32  H321  107.93  3.000
 RU6  H322  C32  H321  107.08  3.000
 RU6  H323  C32  C6    111.31  3.000
 RU6  H322  C32  C6    110.37  3.000
 RU6  H321  C32  C6    112.07  3.000
 RU6  H72   C7   H71   105.82  3.000
 RU6  H72   C7   C8    107.55  3.000
 RU6  H71   C7   C8    108.83  3.000
 RU6  H72   C7   C6    109.22  3.000
 RU6  H71   C7   C6    110.32  3.000
 RU6  C8    C7   C6    114.69  3.000
 RU6  H8    C8   C9    106.21  3.000
 RU6  H8    C8   C33   107.16  3.000
 RU6  C9    C8   C33   111.18  3.000
 RU6  H8    C8   C7    109.17  3.000
 RU6  C9    C8   C7    113.29  3.000
 RU6  C33   C8   C7    109.59  3.000
 RU6  H333  C33  H332  108.30  3.000
 RU6  H333  C33  H331  107.38  3.000
 RU6  H332  C33  H331  107.21  3.000
 RU6  H333  C33  C8    111.97  3.000
 RU6  H332  C33  C8    112.44  3.000
 RU6  H331  C33  C8    109.30  3.000
 RU6  C10   C9   C8    117.68  3.000
 RU6  C10   C9   O11   121.02  3.000
 RU6  C8    C9   O11   120.83  3.000
 RU6  H10   C10  C34   108.61  3.000
 RU6  H10   C10  C11   105.94  3.000
 RU6  C34   C10  C11   112.93  3.000
 RU6  H10   C10  C9    106.99  3.000
 RU6  C11   C10  C9    115.51  3.000
 RU6  C34   C10  C9    106.57  3.000
 RU6  H11   C11  C12   109.97  3.000
 RU6  H11   C11  C10   108.07  3.000
 RU6  C12   C11  C10   114.24  3.000
 RU6  H11   C11  N2    110.33  3.000
 RU6  C12   C11  N2     99.51  3.000
 RU6  C10   C11  N2    114.52  3.000
 RU6  N2    C39  O13   109.43  3.000
 RU6  N2    C39  O12   128.41  3.000
 RU6  O13   C39  O12   122.16  3.000
 RU6  H13   C13  C36   108.60  3.000
 RU6  H13   C13  C12   108.35  3.000
 RU6  C36   C13  C12   114.63  3.000
 RU6  H13   C13  O2    109.50  3.000
 RU6  C36   C13  O2    108.97  3.000
 RU6  C12   C13  O2    106.69  3.000
 RU6  C35   C12  C13   111.94  3.000
 RU6  C35   C12  C11   116.75  3.000
 RU6  C13   C12  C11   110.04  3.000
 RU6  C35   C12  O13   108.90  3.000
 RU6  C13   C12  O13   105.85  3.000
 RU6  C11   C12  O13   102.38  3.000
 RU6  H353  C35  H352  107.82  3.000
 RU6  H353  C35  H351  107.25  3.000
 RU6  H352  C35  H351  108.02  3.000
 RU6  H353  C35  C12   110.85  3.000
 RU6  H352  C35  C12   110.77  3.000
 RU6  H351  C35  C12   111.96  3.000
 RU6  H383  C38  H382  107.16  3.000
 RU6  H383  C38  H381  108.41  3.000
 RU6  H382  C38  H381  108.78  3.000
 RU6  H383  C38  O10   106.85  3.000
 RU6  H382  C38  O10   112.95  3.000
 RU6  H381  C38  O10   112.46  3.000
 RU6  H412  C41  H411  105.98  3.000
 RU6  H412  C41  C42   110.69  3.000
 RU6  H411  C41  C42   108.00  3.000
 RU6  H412  C41  C40   109.94  3.000
 RU6  H411  C41  C40   108.47  3.000
 RU6  C42   C41  C40   113.44  3.000
 RU6  H422  C42  H421  106.47  3.000
 RU6  H422  C42  C43   108.99  3.000
 RU6  H421  C42  C43   110.42  3.000
 RU6  H422  C42  C41   109.35  3.000
 RU6  H421  C42  C41   111.17  3.000
 RU6  C43   C42  C41   110.34  3.000
 RU6  H432  C43  H431  106.81  3.000
 RU6  H432  C43  C42   110.99  3.000
 RU6  H431  C43  C42   110.03  3.000
 RU6  H432  C43  N3    108.98  3.000
 RU6  H431  C43  N3    106.75  3.000
 RU6  C42   C43  N3    113.01  3.000
 RU6  H44   C44  N4    125.62  3.000
 RU6  H44   C44  N3    122.48  3.000
 RU6  N4    C44  N3    111.89  3.000
 RU6  C51   C45  C46   129.02  3.000
 RU6  C46   C45  N4    121.44  3.000
 RU6  C51   C45  N4    109.54  3.000
 RU6  C50   C46  C47   116.90  3.000
 RU6  C50   C46  C45   121.92  3.000
 RU6  C47   C46  C45   121.18  3.000
 RU6  H47   C47  C48   120.70  3.000
 RU6  H47   C47  C46   119.97  3.000
 RU6  C48   C47  C46   119.33  3.000
 RU6  H48   C48  C49   120.27  3.000
 RU6  H48   C48  C47   120.97  3.000
 RU6  C49   C48  C47   118.76  3.000
 RU6  H49   C49  C48   120.52  3.000
 RU6  H49   C49  N5    116.72  3.000
 RU6  C48   C49  N5    122.76  3.000
 RU6  H50   C50  C46   120.04  3.000
 RU6  H50   C50  N5    115.86  3.000
 RU6  C46   C50  N5    124.10  3.000
 RU6  H51   C51  C45   132.45  3.000
 RU6  H51   C51  N3    121.79  3.000
 RU6  C45   C51  N3    105.76  3.000
 RU6  H343  C34  H342  108.09  3.000
 RU6  H343  C34  H341  107.68  3.000
 RU6  H342  C34  H341  106.77  3.000
 RU6  H343  C34  C10   110.78  3.000
 RU6  H342  C34  C10   112.17  3.000
 RU6  H341  C34  C10   111.14  3.000
 RU6  H362  C36  H361  106.62  3.000
 RU6  H362  C36  C37   108.91  3.000
 RU6  H361  C36  C37   109.25  3.000
 RU6  H362  C36  C13   108.11  3.000
 RU6  H361  C36  C13   110.36  3.000
 RU6  C37   C36  C13   113.36  3.000
 RU6  H373  C37  H372  107.65  3.000
 RU6  H373  C37  H371  106.87  3.000
 RU6  H372  C37  H371  108.04  3.000
 RU6  H373  C37  C36   109.86  3.000
 RU6  H372  C37  C36   111.91  3.000
 RU6  H371  C37  C36   112.29  3.000
 RU6  H3    C3   C4    108.39  3.000
 RU6  H3    C3   C2    108.31  3.000
 RU6  C4    C3   C2    109.53  3.000
 RU6  H3    C3   O3    108.42  3.000
 RU6  C4    C3   O3    108.78  3.000
 RU6  C2    C3   O3    113.31  3.000
 RU6  H14   C14  C15   109.35  3.000
 RU6  H14   C14  O4    103.40  3.000
 RU6  C15   C14  O4    112.01  3.000
 RU6  H14   C14  O3    109.94  3.000
 RU6  C15   C14  O3    109.02  3.000
 RU6  O4    C14  O3    112.97  3.000
 RU6  H152  C15  H151  105.71  3.000
 RU6  H152  C15  C16   111.43  3.000
 RU6  H151  C15  C16   107.45  3.000
 RU6  H152  C15  C14   109.79  3.000
 RU6  H151  C15  C14   107.73  3.000
 RU6  C16   C15  C14   114.28  3.000
 RU6  C17   C16  C19   111.08  3.000
 RU6  C19   C16  C15   109.50  3.000
 RU6  C17   C16  C15   107.52  3.000
 RU6  C19   C16  O5    111.71  3.000
 RU6  C17   C16  O5    103.86  3.000
 RU6  C15   C16  O5    112.99  3.000
 RU6  H193  C19  H192  107.13  3.000
 RU6  H193  C19  H191  108.14  3.000
 RU6  H192  C19  H191  107.92  3.000
 RU6  H193  C19  C16   111.38  3.000
 RU6  H192  C19  C16   110.40  3.000
 RU6  H191  C19  C16   111.69  3.000
 RU6  H17   C17  C18   108.17  3.000
 RU6  H17   C17  C16   108.03  3.000
 RU6  C18   C17  C16   111.13  3.000
 RU6  H17   C17  O6    106.46  3.000
 RU6  C18   C17  O6    110.86  3.000
 RU6  C16   C17  O6    111.97  3.000
 RU6  H18   C18  C21   108.72  3.000
 RU6  H18   C18  C17   108.85  3.000
 RU6  C21   C18  C17   111.73  3.000
 RU6  H18   C18  O4    109.95  3.000
 RU6  C21   C18  O4    106.70  3.000
 RU6  C17   C18  O4    110.85  3.000
 RU6  H213  C21  H212  108.27  3.000
 RU6  H213  C21  H211  107.25  3.000
 RU6  H212  C21  H211  107.96  3.000
 RU6  H213  C21  C18   110.34  3.000
 RU6  H212  C21  C18   111.71  3.000
 RU6  H211  C21  C18   111.15  3.000
 RU6  H402  C40  H401  106.79  3.000
 RU6  H402  C40  C41   110.58  3.000
 RU6  H401  C40  C41   111.29  3.000
 RU6  H402  C40  N2    107.64  3.000
 RU6  H401  C40  N2    108.92  3.000
 RU6  C41   C40  N2    111.43  3.000
 RU6  H203  C20  H202  107.87  3.000
 RU6  H203  C20  H201  107.65  3.000
 RU6  H202  C20  H201  108.58  3.000
 RU6  H203  C20  O5    107.03  3.000
 RU6  H202  C20  O5    112.69  3.000
 RU6  H201  C20  O5    112.80  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
 RU6  CONST_01  N4    C45  C51  N3      0.00   0.0  0
 RU6  CONST_02  C46   C45  C51  N3    180.00   0.0  0
 RU6  CONST_03  C45   N4   C44  N3      0.00   0.0  0
 RU6  CONST_04  C47   C46  C45  N4      0.00   0.0  0
 RU6  CONST_05  C50   C46  C45  N4    180.00   0.0  0
 RU6  CONST_06  C51   N3   C44  N4      0.00   0.0  0
 RU6  CONST_07  C47   C48  C49  N5      0.00   0.0  0
 RU6  CONST_08  C45   C46  C50  N5    180.00   0.0  0
 RU6  CONST_09  C47   C46  C50  N5      0.00   0.0  0
 RU6  CONST_10  C45   C51  N3   C44     0.00   0.0  0
 RU6  CONST_11  C51   C45  N4   C44     0.00   0.0  0
 RU6  CONST_12  C46   C45  N4   C44   180.00   0.0  0
 RU6  CONST_13  C48   C47  C46  C45   180.00   0.0  0
 RU6  CONST_14  C49   C48  C47  C46     0.00   0.0  0
 RU6  CONST_15  C49   N5   C50  C46     0.00   0.0  0
 RU6  CONST_16  C51   C45  C46  C47   180.00   0.0  0
 RU6  CONST_17  C50   C46  C47  C48     0.00   0.0  0
 RU6  CONST_18  C50   N5   C49  C48     0.00   0.0  0
 RU6  CONST_19  C51   C45  C46  C50     0.00   0.0  0
 RU6  CONST_20  C43   N3   C44  N4    180.00   0.0  0
 RU6  CONST_21  C45   C51  N3   C43   180.00   0.0  0
 RU6  CONST_22  H51   C51  C45  N4    180.00   0.0  0
 RU6  CONST_23  H48   C48  C49  N5    180.00   0.0  0
 RU6  CONST_24  H44   C44  N4   C45   180.00   0.0  0
 RU6  CONST_25  H47   C47  C46  C45     0.00   0.0  0
 RU6  CONST_26  H50   C50  C46  C45     0.00   0.0  0
 RU6  CONST_27  H49   C49  C48  C47   180.00   0.0  0
 RU6  Var_01    C11   N2   C39  O13     3.73  30.0  1
 RU6  Var_02    C41   C40  N2   C11   -82.50  30.0  3
 RU6  Var_03    C51   N3   C43  C42    71.46  30.0  1
 RU6  Var_04    C42   C41  C40  N2    164.80  30.0  3
 RU6  Var_05    C41   C42  C43  N3    160.15  30.0  1
 RU6  Var_06    H281  C28  N1   C24    54.72  30.0  3
 RU6  Var_07    H291  C29  N1   C24   -48.51  30.0  3
 RU6  Var_08    H381  C38  O10  C6     75.17  30.0  3
 RU6  Var_09    H371  C37  C36  C13   -65.89  30.0  3
 RU6  Var_10    H201  C20  O5   C16    58.87  30.0  3
 RU6  Var_11    C43   C42  C41  C40  -168.61  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
 RU6  chir_01  C2   C1   C3   C30  negativ
 RU6  chir_02  C4   C3   C31  C5   positiv
 RU6  chir_03  C5   O7   C4   C6   positiv
 RU6  chir_04  C22  O9   O7   C23  negativ
 RU6  chir_05  C23  O8   C22  C24  negativ
 RU6  chir_06  C24  N1   C25  C23  negativ
 RU6  chir_07  C26  O9   C25  C27  negativ
 RU6  chir_08  C6   C5   C32  C7   negativ
 RU6  chir_09  C8   C9   C33  C7   positiv
 RU6  chir_10  C10  C11  C34  C9   negativ
 RU6  chir_11  C11  N2   C10  C12  positiv
 RU6  chir_12  C13  O2   C12  C36  negativ
 RU6  chir_13  C12  C11  C13  O13  negativ
 RU6  chir_14  C3   O3   C2   C4   positiv
 RU6  chir_15  C14  O4   O3   C15  negativ
 RU6  chir_16  C16  C15  C17  C19  negativ
 RU6  chir_17  C17  O6   C16  C18  positiv
 RU6  chir_18  C18  O4   C17  C21  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
 RU6  plan-1  N3   0.020
 RU6  plan-1  N4   0.020
 RU6  plan-1  C43  0.020
 RU6  plan-1  C44  0.020
 RU6  plan-1  C45  0.020
 RU6  plan-1  C46  0.020
 RU6  plan-1  C51  0.020
 RU6  plan-1  H44  0.020
 RU6  plan-1  H51  0.020
 RU6  plan-2  O13  0.020
 RU6  plan-2  N2   0.020
 RU6  plan-2  C39  0.020
 RU6  plan-2  O12  0.020
 RU6  plan-3  C8   0.020
 RU6  plan-3  C9   0.020
 RU6  plan-3  C10  0.020
 RU6  plan-3  O11  0.020
 RU6  plan-4  N2   0.020
 RU6  plan-4  C11  0.020
 RU6  plan-4  C39  0.020
 RU6  plan-4  C40  0.020
 RU6  plan-5  N5   0.020
 RU6  plan-5  C45  0.020
 RU6  plan-5  C46  0.020
 RU6  plan-5  C47  0.020
 RU6  plan-5  C48  0.020
 RU6  plan-5  C49  0.020
 RU6  plan-5  C50  0.020
 RU6  plan-5  H47  0.020
 RU6  plan-5  H48  0.020
 RU6  plan-5  H49  0.020
 RU6  plan-5  H50  0.020
 RU6  plan-6  O2   0.020
 RU6  plan-6  C1   0.020
 RU6  plan-6  C2   0.020
 RU6  plan-6  O1   0.020

