# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jul  8 09:32:08 2020
#   Inital geometry file: a 285 line input string
#   Ligand name: (2S)-2-{[(4R)-4-{[(2S)-2-{[(2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoyl]amino}propanoyl]amino}-4-carboxybutanoyl]amino}-6-aminohexanoic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(O)=O)C(O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 UML  UML  '(2S)-2-{[(4R)-4-{[(2S)-2-{[(2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoyl]amino}propanoyl]amino}-4-carboxybutanoyl]amino}-6-aminohexanoic acid (non-preferred name)'  ligand  118  67  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_UML
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
 UML  N1    N  NR6    0  -0.578    5.9706  -2.6352  -0.5654
 UML  C2    C  CR6    0   0.754    5.3938  -1.4906  -1.0957
 UML  N3    N  NR16   0  -0.769    4.4078  -1.7163  -2.0186
 UML  C4    C  CR6    0   0.563    3.9021  -2.9293  -2.4492
 UML  C5    C  CR16   0  -0.509    4.5199  -4.0678  -1.8148
 UML  C6    C  CR16   0   0.097    5.5051  -3.8706  -0.9253
 UML  O2    O  O      0  -0.455    5.7347  -0.3699  -0.7886
 UML  O4    O  O      0  -0.466    3.0209  -2.9704  -3.2903
 UML  C1'A  C  CH1    0   0.235    7.0377  -2.5553   0.4213
 UML  C2'A  C  CH1    0  -0.068    8.2417  -1.6842   0.0546
 UML  O2'   O  OH1    0  -0.660    9.1188  -2.4242  -0.7496
 UML  C3'A  C  CH1    0  -0.040    8.7892  -1.3570   1.4465
 UML  C4'A  C  CH1    0  -0.027    7.5167  -1.2439   2.2806
 UML  O4'A  O  O2     0  -0.485    6.5476  -2.0790   1.6375
 UML  O3'A  O  OH1    0  -0.672    9.5510  -2.4295   1.9439
 UML  C5'A  C  CH2    0  -0.145    6.9844   0.1668   2.4378
 UML  O5'A  O  O2     0  -0.620    6.0049   0.1424   3.4576
 UML  PA    P  P      0   1.361    4.8874   1.3321   3.5884
 UML  O1A   O  O      0  -0.802    5.4324   2.6201   3.0628
 UML  O2A   O  OP    -1  -0.793    4.3372   1.2121   4.9721
 UML  O3A   O  O2     0  -0.720    3.7975   0.7015   2.5197
 UML  PB    P  P      0   1.376    2.3873   1.3658   2.0728
 UML  O1B   O  O      0  -0.788    2.0466   2.5839   2.8680
 UML  O2B   O  OP    -1  -0.781    1.4085   0.2231   1.9669
 UML  C1'   C  CH1    0   0.274    2.1459   2.7354  -0.2369
 UML  C2'   C  CH1    0  -0.159    0.9483   2.0828  -0.9506
 UML  C3'   C  CH1    0   0.031    1.4723   0.9668  -1.8500
 UML  C4'   C  CH1    0   0.009    2.5465   1.5215  -2.7835
 UML  C5'   C  CH1    0  -0.026    3.6285   2.3008  -2.0342
 UML  C6'   C  CH2    0  -0.160    4.5066   3.0651  -3.0036
 UML  C7'   C  C      0   0.514   -1.0517   2.3594   0.4381
 UML  C8'   C  CH3    0  -0.802   -1.7246   1.8131   1.6716
 UML  C18   C  CH1    0  -0.072   -0.4173  -0.4989  -2.1687
 UML  C19   C  C      0   0.563   -1.7594   0.2022  -1.9592
 UML  C20   C  CH3    0  -0.677   -0.5882  -1.6508  -3.1518
 UML  O1'   O  O2     0  -0.614    2.8346   1.8075   0.5516
 UML  O3'   O  O2     0  -0.498    0.5052   0.4105  -2.7082
 UML  O4'   O  OH1    0  -0.671    3.1797   0.4754  -3.4934
 UML  O5'   O  O2     0  -0.494    3.0310   3.2560  -1.1729
 UML  O6'   O  OH1    0  -0.668    5.5519   3.6789  -2.2898
 UML  O7'   O  O      0  -0.499   -1.3979   3.4059  -0.0905
 UML  O18   O  O      0  -0.493   -2.0886   1.1698  -2.6240
 UML  N2'   N  NH1    0  -0.670   -0.0194   1.6036   0.0024
 UML  N4    N  NH1    0  -0.646   -2.5527  -0.3736  -1.0426
 UML  C21   C  CH1    0  -0.188   -3.9136   0.0479  -0.8088
 UML  C22   C  C      0   0.540   -4.3139  -0.3780   0.5984
 UML  O19   O  O      0  -0.505   -3.9645  -1.4666   1.0422
 UML  C23   C  CH3    0  -0.653   -4.8883  -0.5741  -1.8115
 UML  N5    N  NH1    0  -0.611   -5.1010   0.4876   1.2350
 UML  C24   C  CH1    0  -0.232   -5.6477   0.3048   2.5604
 UML  C28   C  C      0   0.437   -5.4982   1.6082   3.3839
 UML  O23   O  O      0  -0.593   -5.2413   2.6515   2.7527
 UML  C25   C  CH2    0  -0.409   -7.1305  -0.0797   2.5008
 UML  C26   C  CH2    0  -0.582   -7.4002  -1.3590   1.7188
 UML  C27   C  C      0   0.569   -8.8846  -1.6423   1.6098
 UML  O20   O  O      0  -0.518   -9.6456  -1.4857   2.5580
 UML  O22   O  OC    -1  -0.603   -5.6940   1.4923   4.6063
 UML  N30   N  NH1    0  -0.628   -9.3027  -2.0340   0.3993
 UML  C32   C  CH1    0  -0.178  -10.6607  -2.4390   0.1248
 UML  C31   C  C      0   0.408  -11.0318  -3.8028   0.7633
 UML  O38   O  O      0  -0.597  -10.1111  -4.5056   1.2115
 UML  C33   C  CH2    0  -0.462  -10.8860  -2.4805  -1.3865
 UML  C34   C  CH2    0  -0.413  -10.6617  -1.1472  -2.0909
 UML  C35   C  CH2    0  -0.425  -10.9501  -1.2220  -3.5845
 UML  C36   C  CH2    0  -0.272  -10.6778   0.0904  -4.3026
 UML  N39   N  NH2    0  -0.801  -10.9673  -0.0205  -5.7256
 UML  O37   O  OC    -1  -0.619  -12.2491  -4.0758   0.7411
 UML  H3    H  HNR6   0   0.434    4.0178  -0.8773  -2.4601
 UML  HE    H  HCR6   0   0.291    4.1952  -5.0665  -2.0617
 UML  H6    H  HCR6   0   0.326    5.9914  -4.7052  -0.4404
 UML  H1'A  H  HCH1   0   0.248    7.3926  -3.5876   0.5264
 UML  H2'A  H  HCH1   0   0.276    7.9324  -0.7592  -0.4327
 UML  HD    H  HOH1   0   0.469    9.6615  -1.8139  -1.2582
 UML  H3'A  H  HCH1   0   0.246    9.3664  -0.4233   1.4468
 UML  H4'A  H  HCH1   0   0.249    7.7125  -1.6458   3.2807
 UML  HC    H  HOH1   0   0.447   10.1146  -2.7409   1.2251
 UML  H5'1  H  HCH2   0   0.209    7.8112   0.8257   2.7253
 UML  H5'2  H  HCH2   0   0.236    6.5811   0.5265   1.4884
 UML  H1'   H  HCH1   0   0.243    1.7978   3.5846   0.3626
 UML  H2'   H  HCH1   0   0.265    0.4691   2.8439  -1.5699
 UML  HA    H  HNH1   0   0.417    0.3083   0.8766   0.6452
 UML  H8'1  H  HCH3   0   0.261   -2.7408   2.1873   1.7696
 UML  H8'2  H  HCH3   0   0.241   -1.7398   0.7244   1.6868
 UML  H8'3  H  HCH3   0   0.267   -1.1568   2.1407   2.5456
 UML  H3'   H  HCH1   0   0.225    1.9184   0.1805  -1.2223
 UML  H18   H  HCH1   0   0.238   -0.0592  -0.9051  -1.2140
 UML  H201  H  HCH3   0   0.253    0.3674  -2.1536  -3.2999
 UML  H202  H  HCH3   0   0.233   -1.2997  -2.3845  -2.7735
 UML  H203  H  HCH3   0   0.237   -0.9480  -1.2937  -4.1175
 UML  H4'   H  HCH1   0   0.233    2.0502   2.2063  -3.4881
 UML  H5'   H  HCH1   0   0.264    4.2481   1.6012  -1.4600
 UML  H6'1  H  HCH2   0   0.207    4.8891   2.3638  -3.7539
 UML  H6'2  H  HCH2   0   0.194    3.8883   3.8014  -3.5367
 UML  H6'   H  HOH1   0   0.455    6.0994   4.1558  -2.9197
 UML  HB    H  HOH1   0   0.461    2.5033  -0.0135  -3.9783
 UML  H4    H  HNH1   0   0.394   -2.2373  -1.1973  -0.5521
 UML  H21   H  HCH1   0   0.265   -3.9557   1.1352  -0.8992
 UML  H231  H  HCH3   0   0.234   -5.9114  -0.2538  -1.6113
 UML  H232  H  HCH3   0   0.251   -4.6343  -0.2692  -2.8256
 UML  H233  H  HCH3   0   0.236   -4.8508  -1.6623  -1.7578
 UML  H5    H  HNH1   0   0.387   -5.2104   1.4167   0.8564
 UML  H24   H  HCH1   0   0.243   -5.0896  -0.4944   3.0524
 UML  H251  H  HCH2   0   0.238   -7.4979  -0.1869   3.5210
 UML  H252  H  HCH2   0   0.225   -7.6874   0.7477   2.0484
 UML  H261  H  HCH2   0   0.235   -6.9593  -1.2921   0.7220
 UML  H262  H  HCH2   0   0.262   -6.9190  -2.2077   2.2147
 UML  H30   H  HNH1   0   0.382   -8.6029  -2.2419  -0.2945
 UML  H32   H  HCH1   0   0.228  -11.3301  -1.6808   0.5436
 UML  H331  H  HCH2   0   0.219  -10.2368  -3.2444  -1.8316
 UML  H332  H  HCH2   0   0.235  -11.9111  -2.8136  -1.5592
 UML  H341  H  HCH2   0   0.213  -11.2967  -0.3829  -1.6299
 UML  H342  H  HCH2   0   0.208   -9.6312  -0.8088  -1.9436
 UML  H351  H  HCH2   0   0.212  -10.3426  -2.0106  -4.0399
 UML  H352  H  HCH2   0   0.211  -11.9959  -1.5118  -3.7377
 UML  H361  H  HCH2   0   0.186  -11.2393   0.8934  -3.8022
 UML  H362  H  HCH2   0   0.211   -9.6198   0.3441  -4.1887
 UML  H391  H  HNH2   0   0.336  -11.9658  -0.1320  -5.8531
 UML  H392  H  HNH2   0   0.344  -10.7309   0.8487  -6.1869

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
 UML  O38   C31   deloc   1.242  0.020  1.242
 UML  C31   O37   deloc   1.248  0.020  1.248
 UML  C31   C32   single  1.551  0.020  1.551
 UML  C32   C33   single  1.529  0.020  1.529
 UML  C32   N30   single  1.443  0.020  1.443
 UML  C33   C34   single  1.525  0.020  1.525
 UML  C34   C35   single  1.523  0.020  1.523
 UML  C35   C36   single  1.521  0.020  1.521
 UML  C36   N39   single  1.456  0.020  1.456
 UML  N30   C27   single  1.339  0.020  1.339
 UML  C27   O20   double  1.226  0.020  1.226
 UML  C27   C26   single  1.515  0.020  1.515
 UML  C26   C25   single  1.523  0.020  1.523
 UML  C25   C24   single  1.533  0.020  1.533
 UML  C24   C28   single  1.549  0.020  1.549
 UML  C24   N5    single  1.445  0.020  1.445
 UML  C28   O23   deloc   1.246  0.020  1.246
 UML  C28   O22   deloc   1.243  0.020  1.243
 UML  N5    C22   single  1.332  0.020  1.332
 UML  C22   O19   double  1.226  0.020  1.226
 UML  C22   C21   single  1.524  0.020  1.524
 UML  C21   C23   single  1.530  0.020  1.530
 UML  C21   N4    single  1.444  0.020  1.444
 UML  N4    C19   single  1.342  0.020  1.342
 UML  C19   O18   double  1.219  0.020  1.219
 UML  C19   C18   single  1.529  0.020  1.529
 UML  C18   C20   single  1.524  0.020  1.524
 UML  C18   O3'   single  1.403  0.020  1.403
 UML  O3'   C3'   single  1.408  0.020  1.408
 UML  C3'   C2'   single  1.526  0.020  1.526
 UML  C3'   C4'   single  1.527  0.020  1.527
 UML  C2'   N2'   single  1.440  0.020  1.440
 UML  C2'   C1'   single  1.539  0.020  1.539
 UML  N2'   C7'   single  1.351  0.020  1.351
 UML  C7'   C8'   single  1.508  0.020  1.508
 UML  C7'   O7'   double  1.223  0.020  1.223
 UML  C4'   O4'   single  1.414  0.020  1.414
 UML  C4'   C5'   single  1.530  0.020  1.530
 UML  C5'   C6'   single  1.515  0.020  1.515
 UML  C5'   O5'   single  1.418  0.020  1.418
 UML  C6'   O6'   single  1.407  0.020  1.407
 UML  O5'   C1'   single  1.389  0.020  1.389
 UML  C1'   O1'   single  1.399  0.020  1.399
 UML  O1'   PB    single  1.646  0.020  1.646
 UML  PB    O1B   deloc   1.494  0.020  1.494
 UML  PB    O2B   deloc   1.508  0.020  1.508
 UML  PB    O3A   single  1.622  0.020  1.622
 UML  O3A   PA    single  1.652  0.020  1.652
 UML  PA    O1A   deloc   1.494  0.020  1.494
 UML  PA    O2A   deloc   1.494  0.020  1.494
 UML  PA    O5'A  single  1.637  0.020  1.637
 UML  O5'A  C5'A  single  1.414  0.020  1.414
 UML  C5'A  C4'A  single  1.516  0.020  1.516
 UML  C4'A  C3'A  single  1.526  0.020  1.526
 UML  C4'A  O4'A  single  1.432  0.020  1.432
 UML  C3'A  O3'A  single  1.406  0.020  1.406
 UML  C3'A  C2'A  single  1.531  0.020  1.531
 UML  C2'A  O2'   single  1.401  0.020  1.401
 UML  C2'A  C1'A  single  1.531  0.020  1.531
 UML  O4'A  C1'A  single  1.395  0.020  1.395
 UML  C1'A  N1    single  1.456  0.020  1.456
 UML  N1    C6    single  1.368  0.020  1.368
 UML  N1    C2    single  1.387  0.020  1.387
 UML  C6    C5    double  1.342  0.020  1.342
 UML  C5    C4    single  1.442  0.020  1.442
 UML  C2    O2    double  1.211  0.020  1.211
 UML  C2    N3    single  1.369  0.020  1.369
 UML  N3    C4    single  1.383  0.020  1.383
 UML  C4    O4    double  1.219  0.020  1.219
 UML  C32   H32   single  0.970  0.020  1.090
 UML  C33   H331  single  0.970  0.020  1.090
 UML  C33   H332  single  0.970  0.020  1.090
 UML  N30   H30   single  0.860  0.020  1.020
 UML  C34   H341  single  0.970  0.020  1.090
 UML  C34   H342  single  0.970  0.020  1.090
 UML  C35   H351  single  0.970  0.020  1.090
 UML  C35   H352  single  0.970  0.020  1.090
 UML  C36   H361  single  0.970  0.020  1.090
 UML  C36   H362  single  0.970  0.020  1.090
 UML  N39   H391  single  0.890  0.020  1.040
 UML  N39   H392  single  0.890  0.020  1.040
 UML  C26   H261  single  0.970  0.020  1.090
 UML  C26   H262  single  0.970  0.020  1.090
 UML  C25   H251  single  0.970  0.020  1.090
 UML  C25   H252  single  0.970  0.020  1.090
 UML  C24   H24   single  0.970  0.020  1.090
 UML  N5    H5    single  0.860  0.020  1.020
 UML  C21   H21   single  0.970  0.020  1.090
 UML  C23   H231  single  0.970  0.020  1.090
 UML  C23   H232  single  0.970  0.020  1.090
 UML  C23   H233  single  0.970  0.020  1.090
 UML  N4    H4    single  0.860  0.020  1.020
 UML  C18   H18   single  0.970  0.020  1.090
 UML  C20   H201  single  0.970  0.020  1.090
 UML  C20   H202  single  0.970  0.020  1.090
 UML  C20   H203  single  0.970  0.020  1.090
 UML  C3'   H3'   single  0.970  0.020  1.090
 UML  C2'   H2'   single  0.970  0.020  1.090
 UML  C4'   H4'   single  0.970  0.020  1.090
 UML  N2'   HA    single  0.890  0.020  1.040
 UML  C1'   H1'   single  0.970  0.020  1.090
 UML  C8'   H8'1  single  0.970  0.020  1.090
 UML  C8'   H8'2  single  0.970  0.020  1.090
 UML  C8'   H8'3  single  0.970  0.020  1.090
 UML  O4'   HB    single  0.850  0.020  0.980
 UML  C5'   H5'   single  0.970  0.020  1.090
 UML  C6'   H6'1  single  0.970  0.020  1.090
 UML  C6'   H6'2  single  0.970  0.020  1.090
 UML  O6'   H6'   single  0.850  0.020  0.980
 UML  C5'A  H5'1  single  0.970  0.020  1.090
 UML  C5'A  H5'2  single  0.970  0.020  1.090
 UML  C4'A  H4'A  single  0.970  0.020  1.090
 UML  C3'A  H3'A  single  0.970  0.020  1.090
 UML  O3'A  HC    single  0.850  0.020  0.980
 UML  C2'A  H2'A  single  0.970  0.020  1.090
 UML  O2'   HD    single  0.850  0.020  0.980
 UML  C1'A  H1'A  single  0.970  0.020  1.090
 UML  C6    H6    single  0.930  0.020  1.080
 UML  C5    HE    single  0.930  0.020  1.080
 UML  N3    H3    single  0.860  0.020  1.020

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
 UML  C1'A  N1    C6    118.50  3.000
 UML  C6    N1    C2    120.20  3.000
 UML  C1'A  N1    C2    121.25  3.000
 UML  O2    C2    N3    121.75  3.000
 UML  N3    C2    N1    114.91  3.000
 UML  O2    C2    N1    123.34  3.000
 UML  H3    N3    C4    116.40  3.000
 UML  H3    N3    C2    115.43  3.000
 UML  C4    N3    C2    128.15  3.000
 UML  O4    C4    C5    125.91  3.000
 UML  O4    C4    N3    120.59  3.000
 UML  C5    C4    N3    113.50  3.000
 UML  HE    C5    C6    120.58  3.000
 UML  HE    C5    C4    120.08  3.000
 UML  C6    C5    C4    119.34  3.000
 UML  H6    C6    C5    120.95  3.000
 UML  H6    C6    N1    115.22  3.000
 UML  C5    C6    N1    123.83  3.000
 UML  H1'A  C1'A  O4'A  110.58  3.000
 UML  H1'A  C1'A  C2'A  107.71  3.000
 UML  O4'A  C1'A  C2'A  106.91  3.000
 UML  H1'A  C1'A  N1    104.51  3.000
 UML  O4'A  C1'A  N1    110.62  3.000
 UML  C2'A  C1'A  N1    116.46  3.000
 UML  H2'A  C2'A  C3'A  109.05  3.000
 UML  H2'A  C2'A  O2'   111.66  3.000
 UML  C3'A  C2'A  O2'   114.25  3.000
 UML  H2'A  C2'A  C1'A  111.51  3.000
 UML  O2'   C2'A  C1'A  109.22  3.000
 UML  C3'A  C2'A  C1'A  100.67  3.000
 UML  HD    O2'   C2'A  108.75  3.000
 UML  H3'A  C3'A  O3'A  111.33  3.000
 UML  H3'A  C3'A  C4'A  112.05  3.000
 UML  O3'A  C3'A  C4'A  108.36  3.000
 UML  H3'A  C3'A  C2'A  111.72  3.000
 UML  O3'A  C3'A  C2'A  110.62  3.000
 UML  C4'A  C3'A  C2'A  102.39  3.000
 UML  H4'A  C4'A  C5'A  108.03  3.000
 UML  H4'A  C4'A  O4'A  108.48  3.000
 UML  C5'A  C4'A  O4'A  110.59  3.000
 UML  H4'A  C4'A  C3'A  108.83  3.000
 UML  O4'A  C4'A  C3'A  106.01  3.000
 UML  C5'A  C4'A  C3'A  114.74  3.000
 UML  C4'A  O4'A  C1'A  110.66  3.000
 UML  HC    O3'A  C3'A  107.40  3.000
 UML  H5'2  C5'A  H5'1  107.98  3.000
 UML  H5'2  C5'A  O5'A  112.12  3.000
 UML  H5'1  C5'A  O5'A  110.10  3.000
 UML  H5'2  C5'A  C4'A  110.24  3.000
 UML  H5'1  C5'A  C4'A  108.78  3.000
 UML  O5'A  C5'A  C4'A  107.58  3.000
 UML  PA    O5'A  C5'A  121.18  3.000
 UML  O3A   PA    O2A   109.00  3.000
 UML  O2A   PA    O1A   121.97  3.000
 UML  O3A   PA    O1A   110.02  3.000
 UML  O2A   PA    O5'A  105.48  3.000
 UML  O1A   PA    O5'A  110.44  3.000
 UML  O3A   PA    O5'A   96.96  3.000
 UML  PB    O3A   PA    126.57  3.000
 UML  O1'   PB    O2B   108.34  3.000
 UML  O2B   PB    O1B   120.47  3.000
 UML  O1'   PB    O1B   109.57  3.000
 UML  O2B   PB    O3A   105.86  3.000
 UML  O1B   PB    O3A   112.68  3.000
 UML  O1'   PB    O3A    97.37  3.000
 UML  H1'   C1'   O5'   106.28  3.000
 UML  H1'   C1'   O1'   111.22  3.000
 UML  O5'   C1'   O1'   108.34  3.000
 UML  H1'   C1'   C2'   109.57  3.000
 UML  O1'   C1'   C2'   111.29  3.000
 UML  O5'   C1'   C2'   110.01  3.000
 UML  H2'   C2'   N2'   108.20  3.000
 UML  H2'   C2'   C3'   109.03  3.000
 UML  N2'   C2'   C3'   112.17  3.000
 UML  H2'   C2'   C1'   107.99  3.000
 UML  N2'   C2'   C1'   110.92  3.000
 UML  C3'   C2'   C1'   108.43  3.000
 UML  H3'   C3'   O3'   110.11  3.000
 UML  H3'   C3'   C4'   108.84  3.000
 UML  O3'   C3'   C4'   104.72  3.000
 UML  H3'   C3'   C2'   109.00  3.000
 UML  C4'   C3'   C2'   109.64  3.000
 UML  O3'   C3'   C2'   114.36  3.000
 UML  H4'   C4'   O4'   109.92  3.000
 UML  H4'   C4'   C5'   108.39  3.000
 UML  O4'   C4'   C5'   107.83  3.000
 UML  H4'   C4'   C3'   107.46  3.000
 UML  C5'   C4'   C3'   112.53  3.000
 UML  O4'   C4'   C3'   110.68  3.000
 UML  H5'   C5'   O5'   110.47  3.000
 UML  H5'   C5'   C6'   109.23  3.000
 UML  O5'   C5'   C6'   107.04  3.000
 UML  H5'   C5'   C4'   109.33  3.000
 UML  O5'   C5'   C4'   110.04  3.000
 UML  C6'   C5'   C4'   110.71  3.000
 UML  H6'2  C6'   H6'1  107.02  3.000
 UML  H6'2  C6'   O6'   111.83  3.000
 UML  H6'1  C6'   O6'   111.55  3.000
 UML  H6'2  C6'   C5'   108.79  3.000
 UML  H6'1  C6'   C5'   108.51  3.000
 UML  O6'   C6'   C5'   109.04  3.000
 UML  N2'   C7'   O7'   123.75  3.000
 UML  O7'   C7'   C8'   122.52  3.000
 UML  N2'   C7'   C8'   113.71  3.000
 UML  H8'3  C8'   H8'2  107.21  3.000
 UML  H8'3  C8'   H8'1  108.09  3.000
 UML  H8'2  C8'   H8'1  109.26  3.000
 UML  H8'3  C8'   C7'   108.30  3.000
 UML  H8'2  C8'   C7'   112.33  3.000
 UML  H8'1  C8'   C7'   111.48  3.000
 UML  H18   C18   O3'   111.09  3.000
 UML  H18   C18   C20   108.54  3.000
 UML  O3'   C18   C20   108.39  3.000
 UML  H18   C18   C19   109.69  3.000
 UML  O3'   C18   C19   109.43  3.000
 UML  C20   C18   C19   109.67  3.000
 UML  N4    C19   O18   123.59  3.000
 UML  O18   C19   C18   121.76  3.000
 UML  N4    C19   C18   114.58  3.000
 UML  H203  C20   H202  108.20  3.000
 UML  H203  C20   H201  108.66  3.000
 UML  H202  C20   H201  108.00  3.000
 UML  H203  C20   C18   111.14  3.000
 UML  H202  C20   C18   110.99  3.000
 UML  H201  C20   C18   109.76  3.000
 UML  C1'   O1'   PB    124.41  3.000
 UML  C18   O3'   C3'   118.25  3.000
 UML  HB    O4'   C4'   108.25  3.000
 UML  C5'   O5'   C1'   115.16  3.000
 UML  H6'   O6'   C6'   107.89  3.000
 UML  HA    N2'   C7'   116.04  3.000
 UML  HA    N2'   C2'   115.88  3.000
 UML  C7'   N2'   C2'   122.72  3.000
 UML  H4    N4    C21   117.01  3.000
 UML  H4    N4    C19   119.82  3.000
 UML  C21   N4    C19   122.86  3.000
 UML  H21   C21   C23   109.02  3.000
 UML  H21   C21   C22   110.16  3.000
 UML  C23   C21   C22   108.91  3.000
 UML  H21   C21   N4    108.28  3.000
 UML  C23   C21   N4    112.06  3.000
 UML  C22   C21   N4    108.40  3.000
 UML  N5    C22   O19   124.90  3.000
 UML  O19   C22   C21   120.50  3.000
 UML  N5    C22   C21   114.52  3.000
 UML  H233  C23   H232  108.50  3.000
 UML  H233  C23   H231  108.45  3.000
 UML  H232  C23   H231  107.91  3.000
 UML  H233  C23   C21   110.58  3.000
 UML  H232  C23   C21   110.35  3.000
 UML  H231  C23   C21   110.97  3.000
 UML  H5    N5    C24   114.80  3.000
 UML  H5    N5    C22   118.88  3.000
 UML  C24   N5    C22   125.43  3.000
 UML  H24   C24   C25   109.17  3.000
 UML  H24   C24   C28   109.09  3.000
 UML  C25   C24   C28   108.97  3.000
 UML  H24   C24   N5    108.20  3.000
 UML  C28   C24   N5    110.16  3.000
 UML  C25   C24   N5    111.22  3.000
 UML  O22   C28   O23   127.48  3.000
 UML  O22   C28   C24   115.40  3.000
 UML  O23   C28   C24   117.07  3.000
 UML  H252  C25   H251  106.84  3.000
 UML  H252  C25   C26   109.41  3.000
 UML  H251  C25   C26   109.78  3.000
 UML  H252  C25   C24   108.56  3.000
 UML  H251  C25   C24   108.33  3.000
 UML  C26   C25   C24   113.69  3.000
 UML  H262  C26   H261  106.48  3.000
 UML  H262  C26   C27   108.56  3.000
 UML  H261  C26   C27   109.96  3.000
 UML  H262  C26   C25   109.92  3.000
 UML  H261  C26   C25   110.23  3.000
 UML  C27   C26   C25   111.55  3.000
 UML  N30   C27   O20   122.87  3.000
 UML  O20   C27   C26   121.92  3.000
 UML  N30   C27   C26   115.19  3.000
 UML  H30   N30   C32   117.70  3.000
 UML  H30   N30   C27   117.78  3.000
 UML  C32   N30   C27   123.21  3.000
 UML  H32   C32   C33   107.87  3.000
 UML  H32   C32   C31   107.77  3.000
 UML  C33   C32   C31   110.36  3.000
 UML  H32   C32   N30   107.95  3.000
 UML  C33   C32   N30   109.53  3.000
 UML  C31   C32   N30   113.18  3.000
 UML  O37   C31   O38   127.29  3.000
 UML  O37   C31   C32   114.74  3.000
 UML  O38   C31   C32   117.96  3.000
 UML  H332  C33   H331  106.20  3.000
 UML  H332  C33   C34   109.38  3.000
 UML  H331  C33   C34   109.54  3.000
 UML  H332  C33   C32   107.65  3.000
 UML  H331  C33   C32   109.44  3.000
 UML  C34   C33   C32   114.30  3.000
 UML  H342  C34   H341  105.87  3.000
 UML  H342  C34   C35   108.99  3.000
 UML  H341  C34   C35   109.71  3.000
 UML  H342  C34   C33   110.29  3.000
 UML  H341  C34   C33   109.29  3.000
 UML  C35   C34   C33   112.48  3.000
 UML  H352  C35   H351  106.31  3.000
 UML  H352  C35   C36   109.45  3.000
 UML  H351  C35   C36   109.02  3.000
 UML  H352  C35   C34   109.32  3.000
 UML  H351  C35   C34   109.77  3.000
 UML  C36   C35   C34   112.76  3.000
 UML  H362  C36   H361  106.08  3.000
 UML  H362  C36   N39   108.16  3.000
 UML  H361  C36   N39   113.49  3.000
 UML  H362  C36   C35   108.91  3.000
 UML  H361  C36   C35   108.89  3.000
 UML  N39   C36   C35   111.11  3.000
 UML  H392  N39   H391  105.52  3.000
 UML  H392  N39   C36   109.48  3.000
 UML  H391  N39   C36   109.11  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
 UML  CONST_01  C4    N3    C2    N1       0.00   0.0  0
 UML  CONST_02  C5    C4    N3    C2       0.00   0.0  0
 UML  CONST_03  C1'A  N1    C2    N3     180.00   0.0  0
 UML  CONST_04  C6    N1    C2    N3       0.00   0.0  0
 UML  CONST_05  O4    C4    N3    C2     180.00   0.0  0
 UML  CONST_06  O2    C2    N3    C4     180.00   0.0  0
 UML  CONST_07  O2    C2    N1    C6     180.00   0.0  0
 UML  CONST_08  C1'A  N1    C2    O2       0.00   0.0  0
 UML  CONST_09  H3    N3    C2    N1     180.00   0.0  0
 UML  CONST_10  C8'   C7'   N2'   C2'    180.00   0.0  0
 UML  CONST_11  O7'   C7'   N2'   C2'      0.00   0.0  0
 UML  CONST_12  C21   N4    C19   C18    180.00   0.0  0
 UML  CONST_13  C21   N4    C19   O18      0.00   0.0  0
 UML  CONST_14  C24   N5    C22   C21    180.00   0.0  0
 UML  CONST_15  C24   N5    C22   O19      0.00   0.0  0
 UML  CONST_16  C32   N30   C27   C26    180.00   0.0  0
 UML  CONST_17  C32   N30   C27   O20      0.00   0.0  0
 UML  CONST_18  HA    N2'   C7'   C8'      0.00   0.0  0
 UML  CONST_19  H4    N4    C19   C18      0.00   0.0  0
 UML  CONST_20  H5    N5    C22   C21      0.00   0.0  0
 UML  CONST_21  H30   N30   C27   C26      0.00   0.0  0
 UML  Var_01    O3A   PA    O5'A  C5'A    85.56  30.0  2
 UML  Var_02    O1'   PB    O3A   PA     107.52  30.0  1
 UML  Var_03    C27   C26   C25   C24   -176.11  30.0  2
 UML  Var_04    N30   C27   C26   C25    136.31  30.0  1
 UML  Var_05    C35   C34   C33   C32   -177.75  30.0  3
 UML  Var_06    C36   C35   C34   C33   -177.82  30.0  3
 UML  Var_07    N39   C36   C35   C34   -179.90  30.0  3
 UML  Var_08    H5'1  C5'A  O5'A  PA      81.34  30.0  3
 UML  Var_09    H8'1  C8'   C7'   O7'     23.93  30.0  3
 UML  Var_10    H391  N39   C36   C35     68.02  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
 UML  chir_01  C1'A  C2'A  O4'A  N1    negativ
 UML  chir_02  C2'A  O2'   C3'A  C1'A  positiv
 UML  chir_03  C3'A  O3'A  C4'A  C2'A  positiv
 UML  chir_04  C4'A  O4'A  C3'A  C5'A  negativ
 UML  chir_07  C1'   C2'   O5'   O1'   positiv
 UML  chir_08  C2'   N2'   C3'   C1'   positiv
 UML  chir_09  C3'   O3'   C4'   C2'   negativ
 UML  chir_10  C4'   O4'   C5'   C3'   positiv
 UML  chir_11  C5'   O5'   C4'   C6'   negativ
 UML  chir_12  C18   O3'   C19   C20   negativ
 UML  chir_13  C21   N4    C22   C23   positiv
 UML  chir_14  C24   N5    C28   C25   negativ
 UML  chir_15  C32   N30   C31   C33   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
 UML  plan-1  C24   0.020
 UML  plan-1  C28   0.020
 UML  plan-1  O23   0.020
 UML  plan-1  O22   0.020
 UML  plan-2  C32   0.020
 UML  plan-2  C31   0.020
 UML  plan-2  O38   0.020
 UML  plan-2  O37   0.020
 UML  plan-3  N1    0.020
 UML  plan-3  C2    0.020
 UML  plan-3  N3    0.020
 UML  plan-3  C4    0.020
 UML  plan-3  C5    0.020
 UML  plan-3  C6    0.020
 UML  plan-3  O2    0.020
 UML  plan-3  O4    0.020
 UML  plan-3  C1'A  0.020
 UML  plan-3  H3    0.020
 UML  plan-3  HE    0.020
 UML  plan-3  H6    0.020
 UML  plan-4  C18   0.020
 UML  plan-4  C19   0.020
 UML  plan-4  O18   0.020
 UML  plan-4  N4    0.020
 UML  plan-4  C21   0.020
 UML  plan-4  H4    0.020
 UML  plan-5  C21   0.020
 UML  plan-5  C22   0.020
 UML  plan-5  O19   0.020
 UML  plan-5  N5    0.020
 UML  plan-5  C24   0.020
 UML  plan-5  H5    0.020
 UML  plan-6  C26   0.020
 UML  plan-6  C27   0.020
 UML  plan-6  O20   0.020
 UML  plan-6  N30   0.020
 UML  plan-6  C32   0.020
 UML  plan-6  H30   0.020
 UML  plan-7  C2'   0.020
 UML  plan-7  C7'   0.020
 UML  plan-7  C8'   0.020
 UML  plan-7  O7'   0.020
 UML  plan-7  N2'   0.020
 UML  plan-7  HA    0.020

