# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Sep 21 12:28:16 2022
#   Inital geometry file: a 225 line input string
#   Ligand name: (2S,3S,4R,5R)-N-(6-{[(2R)-1-{[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino}-5-carbamimidamido-1-oxopentan-2-yl]amino}-6-oxohexyl)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-carboxamide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(N)=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
 ARX  ARX  "(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-(6-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}butyl]amino}-6-oxohexyl)-3,4-dihydroxytetrahydrofuran-2-carboxamide"  peptide  97  50  .  2022-11-11  2022-11-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_ARX
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
 ARX  N1    N  N     0  -0.473  -12.5124  -3.1698  -0.2446
 ARX  C2    C  CR16  0   0.039  -12.1789  -2.5844   0.9027
 ARX  N3    N  N     0  -0.459  -11.1408  -1.8061   1.1561
 ARX  C4    C  CR56  0   0.485  -10.3838  -1.6328   0.0743
 ARX  C5    C  CR56  0  -0.003  -10.5982  -2.1750  -1.1826
 ARX  C6    C  CR6   0   0.454  -11.7386  -2.9876  -1.3208
 ARX  N6    N  NH2   0  -0.817  -12.0655  -3.5834  -2.4689
 ARX  N7    N  N     0  -0.453   -9.6162  -1.7829  -2.0537
 ARX  C8    C  CR15  0   0.087   -8.8304  -1.0268  -1.3421
 ARX  N9    N  NR5   0  -0.536   -9.2427  -0.8957  -0.0431
 ARX  O2'   O  OH1   0  -0.661   -7.7537  -0.4690   3.2150
 ARX  O4'   O  O     0  -0.486   -7.7608   0.8143   0.5126
 ARX  C3'   C  CR15  0  -0.037   -6.4106  -0.9459   1.2622
 ARX  C2'   C  CR15  0  -0.046   -7.7795  -1.0516   1.9426
 ARX  C4'   C  CR15  0  -0.067   -6.4176   0.5264   0.8328
 ARX  C1'   C  CR15  0   0.168   -8.6241  -0.1515   1.0431
 ARX  C26   C  C     0   0.556    3.1543   0.6955  -1.0383
 ARX  O28   O  O     0  -0.501    3.3847  -0.4175  -0.5842
 ARX  C25   C  CH2   0  -0.565    1.8276   1.0472  -1.6683
 ARX  C24   C  CH2   0  -0.419    0.6688   0.8766  -0.6882
 ARX  C23   C  CH2   0  -0.422   -0.6845   1.0904  -1.3538
 ARX  C22   C  CH2   0  -0.471   -1.8360   0.9737  -0.3646
 ARX  C21   C  CH2   0  -0.237   -3.1896   1.1486  -1.0338
 ARX  N27   N  NH1   0  -0.635    4.0652   1.6834  -0.9861
 ARX  C29   C  CH1   0  -0.202    5.3972   1.4480  -0.4993
 ARX  C37   C  CH2   0  -0.457    6.1620   2.7648  -0.3593
 ARX  C38   C  CH2   0  -0.461    5.5561   3.6956   0.6834
 ARX  C39   C  CH2   0  -0.227    6.4109   4.9386   0.8782
 ARX  N40   N  NH1   0  -0.649    5.8203   5.8033   1.8723
 ARX  C41   C  C     0   0.554    6.3510   7.0397   2.1217
 ARX  N43   N  NH2   0  -0.840    5.7550   7.7045   3.1726
 ARX  N42   N  N     0  -0.719    7.2613   7.5222   1.3567
 ARX  C30   C  C     0   0.573    6.1556   0.5206  -1.4476
 ARX  O35   O  O     0  -0.486    5.9377   0.4942  -2.6469
 ARX  N31   N  NH1   0  -0.638    7.1047  -0.2289  -0.8645
 ARX  C32   C  CH1   0  -0.184    8.0518  -0.9711  -1.6512
 ARX  C78   C  CH2   0  -0.462    8.9409  -1.8300  -0.7503
 ARX  C79   C  CH2   0  -0.459    8.1634  -2.8832   0.0293
 ARX  C85   C  CH2   0  -0.227    9.0973  -3.7698   0.8389
 ARX  N77   N  NH1   0  -0.647    8.3427  -4.7554   1.5766
 ARX  C86   C  C     0   0.546    8.9894  -5.7249   2.2960
 ARX  N93   N  NH2   0  -0.840    8.1502  -6.4427   3.1247
 ARX  N94   N  N     0  -0.714   10.2569  -5.8820   2.1861
 ARX  C75   C  C     0   0.514    8.9244  -0.0154  -2.4723
 ARX  O77   O  O     0  -0.478    9.1884   1.1087  -2.0797
 ARX  N76   N  NH2   0  -0.800    9.3984  -0.5396  -3.6094
 ARX  H2    H  HCR6  0   0.252  -12.8484  -2.7743   1.7346
 ARX  HN6   H  HNH2  0   0.403  -12.9216  -4.1055  -2.5419
 ARX  HN6A  H  HNH2  0   0.411  -11.5404  -3.4119  -3.3082
 ARX  H8    H  HCR5  0   0.307   -7.9434  -0.5313  -1.7066
 ARX  HO3'  H  HOH1  0   0.472   -5.1289  -2.1421   2.0831
 ARX  HO2'  H  HOH1  0   0.454   -6.9507  -0.7640   3.6613
 ARX  H3'   H  HCR5  0   0.262   -6.3969  -1.5928   0.3760
 ARX  H2'   H  HCR5  0   0.267   -8.1592  -2.0803   1.9667
 ARX  H4'   H  HCR5  0   0.271   -6.0902   1.1522   1.6730
 ARX  H1'   H  HCR5  0   0.287   -9.4314   0.3257   1.6043
 ARX  H25   H  HCH2  0   0.248    1.8346   2.0658  -2.0631
 ARX  H25A  H  HCH2  0   0.261    1.6855   0.3777  -2.5215
 ARX  H24   H  HCH2  0   0.230    0.7029  -0.1243  -0.2510
 ARX  H24A  H  HCH2  0   0.229    0.7855   1.5842   0.1384
 ARX  H23   H  HCH2  0   0.222   -0.7095   2.0750  -1.8317
 ARX  H23A  H  HCH2  0   0.223   -0.8126   0.3551  -2.1545
 ARX  H22   H  HCH2  0   0.232   -1.8024  -0.0032   0.1276
 ARX  H22A  H  HCH2  0   0.232   -1.7161   1.7268   0.4208
 ARX  H21   H  HCH2  0   0.236   -3.2416   2.1234  -1.5289
 ARX  H21A  H  HCH2  0   0.240   -3.3253   0.3896  -1.8065
 ARX  HN20  H  HNH1  0   0.403   -4.0127   1.1439   0.9140
 ARX  HN27  H  HNH1  0   0.403    3.8697   2.5535  -1.4544
 ARX  H29   H  HCH1  0   0.273    5.3376   0.9765   0.4870
 ARX  H37   H  HCH2  0   0.256    7.1936   2.5313  -0.0851
 ARX  H37A  H  HCH2  0   0.246    6.2087   3.2652  -1.3318
 ARX  H38   H  HCH2  0   0.236    4.5465   3.9965   0.3924
 ARX  H38A  H  HCH2  0   0.231    5.4628   3.1576   1.6328
 ARX  H39   H  HCH2  0   0.210    7.4330   4.6452   1.1503
 ARX  H39A  H  HCH2  0   0.229    6.4862   5.4868  -0.0622
 ARX  HN40  H  HNH1  0   0.378    5.4098   5.3278   2.6608
 ARX  HN43  H  HNH2  0   0.381    5.2692   7.1479   3.8584
 ARX  HN4A  H  HNH2  0   0.385    6.3170   8.4226   3.5996
 ARX  HN42  H  H     0   0.314    7.4874   8.4719   1.6292
 ARX  HN31  H  HNH1  0   0.404    7.3015  -0.0906   0.1145
 ARX  H32   H  HCH1  0   0.273    7.5078  -1.6327  -2.3324
 ARX  H78   H  HCH2  0   0.256    9.6845  -2.3237  -1.3807
 ARX  H78A  H  HCH2  0   0.247    9.4963  -1.1815  -0.0653
 ARX  H79   H  HCH2  0   0.232    7.4456  -2.4038   0.7019
 ARX  H79A  H  HCH2  0   0.236    7.5828  -3.4995  -0.6630
 ARX  H85   H  HCH2  0   0.228    9.7855  -4.2863   0.1678
 ARX  H85A  H  HCH2  0   0.211    9.7150  -3.1497   1.5013
 ARX  HN77  H  HNH1  0   0.378    7.4793  -4.4215   1.9770
 ARX  HN93  H  HNH2  0   0.382    7.1998  -6.5530   2.8051
 ARX  HN9A  H  HNH2  0   0.384    8.5288  -7.3125   3.4636
 ARX  HN94  H  H     0   0.315   10.5633  -6.6886   2.7177
 ARX  HN76  H  HNH2  0   0.404   10.0392  -0.0198  -4.1869
 ARX  HN7A  H  HNH2  0   0.408    9.1376  -1.4586  -3.9234
 ARX  O3'   O  OH1   0  -0.650   -5.3290  -1.2009   2.1055
 ARX  C5'   C  C     0   0.532   -5.5243   0.7652  -0.3746
 ARX  N20   N  NH1   0  -0.634   -4.2534   1.0214  -0.0571
 ARX  O5'   O  O     0  -0.483   -5.9352   0.6674  -1.5217

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
 ARX  C6   C5    aromatic  1.407  0.020  1.407
 ARX  C5   C4    aromatic  1.386  0.020  1.386
 ARX  C5   N7    aromatic  1.370  0.020  1.370
 ARX  C75  O77   double    1.220  0.020  1.220
 ARX  C32  C75   single    1.533  0.020  1.533
 ARX  C75  N76   single    1.339  0.020  1.339
 ARX  N76  HN76  single    0.860  0.020  1.020
 ARX  N76  HN7A  single    0.860  0.020  1.020
 ARX  N31  C32   single    1.438  0.020  1.438
 ARX  C78  C32   single    1.530  0.020  1.530
 ARX  C32  H32   single    0.970  0.020  1.090
 ARX  C79  C78   single    1.524  0.020  1.524
 ARX  C78  H78   single    0.970  0.020  1.090
 ARX  C78  H78A  single    0.970  0.020  1.090
 ARX  C85  C79   single    1.521  0.020  1.521
 ARX  C79  H79   single    0.970  0.020  1.090
 ARX  C79  H79A  single    0.970  0.020  1.090
 ARX  N77  C85   single    1.444  0.020  1.444
 ARX  C85  H85   single    0.970  0.020  1.090
 ARX  C85  H85A  single    0.970  0.020  1.090
 ARX  C86  N77   single    1.370  0.020  1.370
 ARX  N77  HN77  single    0.890  0.020  1.040
 ARX  N94  C86   double    1.282  0.020  1.282
 ARX  C86  N93   single    1.381  0.020  1.381
 ARX  N94  HN94  single    0.890  0.020  1.040
 ARX  N93  HN93  single    0.890  0.020  1.040
 ARX  N93  HN9A  single    0.890  0.020  1.040
 ARX  C30  N31   single    1.343  0.020  1.343
 ARX  N31  HN31  single    0.860  0.020  1.020
 ARX  C29  C30   single    1.528  0.020  1.528
 ARX  C30  O35   double    1.219  0.020  1.219
 ARX  N27  C29   single    1.437  0.020  1.437
 ARX  C29  C37   single    1.529  0.020  1.529
 ARX  C29  H29   single    0.970  0.020  1.090
 ARX  C37  C38   single    1.523  0.020  1.523
 ARX  C37  H37   single    0.970  0.020  1.090
 ARX  C37  H37A  single    0.970  0.020  1.090
 ARX  C38  C39   single    1.521  0.020  1.521
 ARX  C38  H38   single    0.970  0.020  1.090
 ARX  C38  H38A  single    0.970  0.020  1.090
 ARX  C39  N40   single    1.444  0.020  1.444
 ARX  C39  H39   single    0.970  0.020  1.090
 ARX  C39  H39A  single    0.970  0.020  1.090
 ARX  N40  C41   single    1.368  0.020  1.368
 ARX  N40  HN40  single    0.890  0.020  1.040
 ARX  N42  C41   double    1.283  0.020  1.283
 ARX  C41  N43   single    1.379  0.020  1.379
 ARX  N42  HN42  single    0.890  0.020  1.040
 ARX  N43  HN43  single    0.890  0.020  1.040
 ARX  N43  HN4A  single    0.890  0.020  1.040
 ARX  C26  N27   single    1.345  0.020  1.345
 ARX  N27  HN27  single    0.860  0.020  1.020
 ARX  O28  C26   double    1.224  0.020  1.224
 ARX  C25  C26   single    1.510  0.020  1.510
 ARX  C24  C25   single    1.527  0.020  1.527
 ARX  C25  H25   single    0.970  0.020  1.090
 ARX  C25  H25A  single    0.970  0.020  1.090
 ARX  C24  C23   single    1.523  0.020  1.523
 ARX  C24  H24   single    0.970  0.020  1.090
 ARX  C24  H24A  single    0.970  0.020  1.090
 ARX  C23  C22   single    1.523  0.020  1.523
 ARX  C23  H23   single    0.970  0.020  1.090
 ARX  C23  H23A  single    0.970  0.020  1.090
 ARX  C22  C21   single    1.520  0.020  1.520
 ARX  C22  H22   single    0.970  0.020  1.090
 ARX  C22  H22A  single    0.970  0.020  1.090
 ARX  N20  C21   single    1.450  0.020  1.450
 ARX  C21  H21   single    0.970  0.020  1.090
 ARX  C21  H21A  single    0.970  0.020  1.090
 ARX  C5'  N20   single    1.335  0.020  1.335
 ARX  N20  HN20  single    0.860  0.020  1.020
 ARX  O5'  C5'   double    1.222  0.020  1.222
 ARX  C5'  C4'   single    1.521  0.020  1.521
 ARX  O4'  C4'   single    1.411  0.020  1.411
 ARX  C4'  C3'   single    1.534  0.020  1.534
 ARX  C4'  H4'   single    0.970  0.020  1.090
 ARX  O4'  C1'   single    1.400  0.020  1.400
 ARX  N9   C1'   single    1.455  0.020  1.455
 ARX  C1'  C2'   single    1.527  0.020  1.527
 ARX  C1'  H1'   single    0.970  0.020  1.090
 ARX  C2'  O2'   single    1.400  0.020  1.400
 ARX  C2'  C3'   single    1.532  0.020  1.532
 ARX  C2'  H2'   single    0.970  0.020  1.090
 ARX  O2'  HO2'  single    0.850  0.020  0.980
 ARX  C3'  O3'   single    1.395  0.020  1.395
 ARX  C3'  H3'   single    0.970  0.020  1.090
 ARX  O3'  HO3'  single    0.850  0.020  0.980
 ARX  C4   N9    aromatic  1.364  0.020  1.364
 ARX  N9   C8    aromatic  1.369  0.020  1.369
 ARX  N3   C4    aromatic  1.332  0.020  1.332
 ARX  N7   C8    aromatic  1.302  0.020  1.302
 ARX  C8   H8    single    0.930  0.020  1.080
 ARX  C2   N3    aromatic  1.322  0.020  1.322
 ARX  N1   C2    aromatic  1.330  0.020  1.330
 ARX  C2   H2    single    0.930  0.020  1.080
 ARX  N1   C6    aromatic  1.338  0.020  1.338
 ARX  N6   C6    single    1.334  0.020  1.334
 ARX  N6   HN6   single    0.860  0.020  1.020
 ARX  N6   HN6A  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
 ARX  C6    N1   C2    119.25  3.000
 ARX  H2    C2   N3    116.15  3.000
 ARX  H2    C2   N1    115.44  3.000
 ARX  N3    C2   N1    128.41  3.000
 ARX  C4    N3   C2    111.55  3.000
 ARX  N9    C4   C5    105.24  3.000
 ARX  N9    C4   N3    128.02  3.000
 ARX  C5    C4   N3    126.73  3.000
 ARX  N7    C5   C6    133.13  3.000
 ARX  N7    C5   C4    110.73  3.000
 ARX  C6    C5   C4    116.13  3.000
 ARX  N6    C6   C5    122.75  3.000
 ARX  N6    C6   N1    119.32  3.000
 ARX  C5    C6   N1    117.93  3.000
 ARX  HN6A  N6   HN6   118.23  3.000
 ARX  HN6A  N6   C6    120.97  3.000
 ARX  HN6   N6   C6    120.20  3.000
 ARX  C8    N7   C5    104.55  3.000
 ARX  H8    C8   N9    121.59  3.000
 ARX  H8    C8   N7    125.30  3.000
 ARX  N9    C8   N7    113.11  3.000
 ARX  C1'   N9   C8    129.01  3.000
 ARX  C8    N9   C4    106.37  3.000
 ARX  C1'   N9   C4    124.62  3.000
 ARX  HO2'  O2'  C2'   107.97  3.000
 ARX  C1'   O4'  C4'   111.12  3.000
 ARX  H3'   C3'  C4'   109.87  3.000
 ARX  H3'   C3'  C2'   109.21  3.000
 ARX  C4'   C3'  C2'   100.75  3.000
 ARX  H3'   C3'  O3'   111.77  3.000
 ARX  C2'   C3'  O3'   114.31  3.000
 ARX  C4'   C3'  O3'   110.38  3.000
 ARX  H2'   C2'  C1'   111.98  3.000
 ARX  H2'   C2'  C3'   112.56  3.000
 ARX  C1'   C2'  C3'   101.06  3.000
 ARX  H2'   C2'  O2'   112.14  3.000
 ARX  C3'   C2'  O2'   111.00  3.000
 ARX  C1'   C2'  O2'   107.47  3.000
 ARX  H4'   C4'  C3'   109.37  3.000
 ARX  H4'   C4'  C5'   110.06  3.000
 ARX  C3'   C4'  C5'   111.74  3.000
 ARX  H4'   C4'  O4'   109.97  3.000
 ARX  C3'   C4'  O4'   105.30  3.000
 ARX  C5'   C4'  O4'   110.30  3.000
 ARX  H1'   C1'  C2'   111.30  3.000
 ARX  H1'   C1'  O4'   110.42  3.000
 ARX  C2'   C1'  O4'   106.79  3.000
 ARX  H1'   C1'  N9    107.02  3.000
 ARX  C2'   C1'  N9    111.92  3.000
 ARX  O4'   C1'  N9    109.40  3.000
 ARX  N27   C26  C25   116.11  3.000
 ARX  C25   C26  O28   122.14  3.000
 ARX  N27   C26  O28   121.74  3.000
 ARX  H25A  C25  H25   106.84  3.000
 ARX  H25A  C25  C24   109.49  3.000
 ARX  H25   C25  C24   109.94  3.000
 ARX  H25A  C25  C26   107.27  3.000
 ARX  H25   C25  C26   111.24  3.000
 ARX  C24   C25  C26   111.89  3.000
 ARX  H24A  C24  H24   106.66  3.000
 ARX  H24A  C24  C23   109.51  3.000
 ARX  H24   C24  C23   109.33  3.000
 ARX  H24A  C24  C25   109.37  3.000
 ARX  H24   C24  C25   109.60  3.000
 ARX  C23   C24  C25   112.21  3.000
 ARX  H23A  C23  H23   106.39  3.000
 ARX  H23A  C23  C22   109.59  3.000
 ARX  H23   C23  C22   109.59  3.000
 ARX  H23A  C23  C24   109.23  3.000
 ARX  H23   C23  C24   109.71  3.000
 ARX  C22   C23  C24   112.17  3.000
 ARX  H22A  C22  H22   106.74  3.000
 ARX  H22A  C22  C21   109.53  3.000
 ARX  H22   C22  C21   109.15  3.000
 ARX  H22A  C22  C23   109.30  3.000
 ARX  H22   C22  C23   109.72  3.000
 ARX  C21   C22  C23   112.25  3.000
 ARX  H21A  C21  H21   107.05  3.000
 ARX  H21A  C21  N20   108.95  3.000
 ARX  H21   C21  N20   110.37  3.000
 ARX  H21A  C21  C22   110.02  3.000
 ARX  H21   C21  C22   110.11  3.000
 ARX  N20   C21  C22   110.28  3.000
 ARX  HN27  N27  C29   118.60  3.000
 ARX  HN27  N27  C26   119.01  3.000
 ARX  C29   N27  C26   121.36  3.000
 ARX  H29   C29  C30   108.95  3.000
 ARX  H29   C29  C37   108.39  3.000
 ARX  C30   C29  C37   109.34  3.000
 ARX  H29   C29  N27   108.97  3.000
 ARX  C37   C29  N27   110.70  3.000
 ARX  C30   C29  N27   110.44  3.000
 ARX  H37A  C37  H37   106.27  3.000
 ARX  H37A  C37  C38   110.22  3.000
 ARX  H37   C37  C38   109.53  3.000
 ARX  H37A  C37  C29   109.49  3.000
 ARX  H37   C37  C29   108.13  3.000
 ARX  C38   C37  C29   112.95  3.000
 ARX  H38A  C38  H38   106.70  3.000
 ARX  H38A  C38  C39   109.77  3.000
 ARX  H38   C38  C39   109.16  3.000
 ARX  H38A  C38  C37   109.09  3.000
 ARX  H38   C38  C37   110.69  3.000
 ARX  C39   C38  C37   111.31  3.000
 ARX  H39A  C39  H39   106.48  3.000
 ARX  H39A  C39  N40   108.71  3.000
 ARX  H39   C39  N40   111.74  3.000
 ARX  H39A  C39  C38   109.81  3.000
 ARX  H39   C39  C38   109.67  3.000
 ARX  N40   C39  C38   110.35  3.000
 ARX  HN40  N40  C41   116.20  3.000
 ARX  HN40  N40  C39   115.00  3.000
 ARX  C41   N40  C39   120.53  3.000
 ARX  N42   C41  N43   125.43  3.000
 ARX  N43   C41  N40   114.00  3.000
 ARX  N42   C41  N40   120.41  3.000
 ARX  HN4A  N43  HN43  111.98  3.000
 ARX  HN4A  N43  C41   115.19  3.000
 ARX  HN43  N43  C41   117.43  3.000
 ARX  HN42  N42  C41   110.50  3.000
 ARX  N31   C30  O35   122.78  3.000
 ARX  O35   C30  C29   122.34  3.000
 ARX  N31   C30  C29   114.85  3.000
 ARX  HN31  N31  C32   118.27  3.000
 ARX  HN31  N31  C30   118.89  3.000
 ARX  C32   N31  C30   121.08  3.000
 ARX  H32   C32  C75   109.06  3.000
 ARX  H32   C32  C78   108.42  3.000
 ARX  C75   C32  C78   109.56  3.000
 ARX  H32   C32  N31   108.98  3.000
 ARX  C78   C32  N31   110.52  3.000
 ARX  C75   C32  N31   110.26  3.000
 ARX  H78A  C78  H78   106.46  3.000
 ARX  H78A  C78  C79   110.38  3.000
 ARX  H78   C78  C79   109.28  3.000
 ARX  H78A  C78  C32   109.32  3.000
 ARX  H78   C78  C32   108.03  3.000
 ARX  C79   C78  C32   113.13  3.000
 ARX  H79A  C79  H79   106.72  3.000
 ARX  H79A  C79  C85   109.54  3.000
 ARX  H79   C79  C85   109.33  3.000
 ARX  H79A  C79  C78   109.66  3.000
 ARX  H79   C79  C78   110.27  3.000
 ARX  C85   C79  C78   111.21  3.000
 ARX  H85A  C85  H85   106.48  3.000
 ARX  H85A  C85  N77   111.80  3.000
 ARX  H85   C85  N77   108.70  3.000
 ARX  H85A  C85  C79   109.72  3.000
 ARX  H85   C85  C79   109.62  3.000
 ARX  N77   C85  C79   110.42  3.000
 ARX  HN77  N77  C86   115.47  3.000
 ARX  HN77  N77  C85   115.10  3.000
 ARX  C86   N77  C85   120.32  3.000
 ARX  N94   C86  N93   126.06  3.000
 ARX  N93   C86  N77   113.35  3.000
 ARX  N94   C86  N77   120.57  3.000
 ARX  HN9A  N93  HN93  111.49  3.000
 ARX  HN9A  N93  C86   114.99  3.000
 ARX  HN93  N93  C86   116.06  3.000
 ARX  HN94  N94  C86   110.59  3.000
 ARX  N76   C75  O77   123.89  3.000
 ARX  N76   C75  C32   114.36  3.000
 ARX  O77   C75  C32   121.71  3.000
 ARX  HN7A  N76  HN76  117.23  3.000
 ARX  HN7A  N76  C75   122.08  3.000
 ARX  HN76  N76  C75   120.68  3.000
 ARX  HO3'  O3'  C3'   109.01  3.000
 ARX  N20   C5'  C4'   113.61  3.000
 ARX  C4'   C5'  O5'   122.35  3.000
 ARX  N20   C5'  O5'   123.96  3.000
 ARX  HN20  N20  C21   117.60  3.000
 ARX  HN20  N20  C5'   118.68  3.000
 ARX  C21   N20  C5'   123.72  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
 ARX  CONST_01  C4    N3   C2   N1      0.00   0.0  0
 ARX  CONST_02  C4    C5   C6   N1      0.00   0.0  0
 ARX  CONST_03  N7    C5   C6   N1    180.00   0.0  0
 ARX  CONST_04  C5    C4   N3   C2      0.00   0.0  0
 ARX  CONST_05  N9    C4   N3   C2    180.00   0.0  0
 ARX  CONST_06  C5    C6   N1   C2      0.00   0.0  0
 ARX  CONST_07  C6    C5   C4   N3      0.00   0.0  0
 ARX  CONST_08  N7    C5   C4   N3    180.00   0.0  0
 ARX  CONST_09  C8    N9   C4   N3    180.00   0.0  0
 ARX  CONST_10  C6    N1   C2   N3      0.00   0.0  0
 ARX  CONST_11  C8    N7   C5   C4      0.00   0.0  0
 ARX  CONST_12  N7    C8   N9   C4      0.00   0.0  0
 ARX  CONST_13  C8    N9   C4   C5      0.00   0.0  0
 ARX  CONST_14  N9    C8   N7   C5      0.00   0.0  0
 ARX  CONST_15  N9    C4   C5   C6    180.00   0.0  0
 ARX  CONST_16  C8    N7   C5   C6    180.00   0.0  0
 ARX  CONST_17  N9    C4   C5   N7      0.00   0.0  0
 ARX  CONST_18  C1'   N9   C4   N3      0.00   0.0  0
 ARX  CONST_19  C1'   N9   C4   C5    180.00   0.0  0
 ARX  CONST_20  C1'   N9   C8   N7    180.00   0.0  0
 ARX  CONST_21  N6    C6   N1   C2    180.00   0.0  0
 ARX  CONST_22  N6    C6   C5   C4    180.00   0.0  0
 ARX  CONST_23  N7    C5   C6   N6      0.00   0.0  0
 ARX  CONST_24  H8    C8   N9   C4    180.00   0.0  0
 ARX  CONST_25  H2    C2   N3   C4    180.00   0.0  0
 ARX  CONST_26  H8    C8   N7   C5    180.00   0.0  0
 ARX  CONST_27  H2    C2   N1   C6    180.00   0.0  0
 ARX  CONST_28  H8    C8   N9   C1'     0.00   0.0  0
 ARX  CONST_29  HN6   N6   C6   N1      0.00   0.0  0
 ARX  CONST_30  HN6A  N6   C6   N1    180.00   0.0  0
 ARX  CONST_31  HN6   N6   C6   C5    180.00   0.0  0
 ARX  CONST_32  HN6A  N6   C6   C5      0.00   0.0  0
 ARX  CONST_33  C21   N20  C5'  C4'   180.00   0.0  0
 ARX  CONST_34  HN20  N20  C5'  C4'     0.00   0.0  0
 ARX  CONST_35  C21   N20  C5'  O5'     0.00   0.0  0
 ARX  CONST_36  C29   N27  C26  O28     0.00   0.0  0
 ARX  CONST_37  C29   N27  C26  C25   180.00   0.0  0
 ARX  CONST_38  C32   N31  C30  C29   180.00   0.0  0
 ARX  CONST_39  C32   N31  C30  O35     0.00   0.0  0
 ARX  CONST_40  N42   C41  N40  C39     0.00   0.0  0
 ARX  CONST_41  N43   C41  N40  C39   180.00   0.0  0
 ARX  CONST_42  N94   C86  N77  C85     0.00   0.0  0
 ARX  CONST_43  N93   C86  N77  C85   180.00   0.0  0
 ARX  CONST_44  HN20  N20  C5'  O5'   180.00   0.0  0
 ARX  CONST_45  HN27  N27  C26  O28   180.00   0.0  0
 ARX  CONST_46  HN27  N27  C26  C25     0.00   0.0  0
 ARX  CONST_47  HN31  N31  C30  C29     0.00   0.0  0
 ARX  CONST_48  HN31  N31  C30  O35   180.00   0.0  0
 ARX  CONST_49  HN76  N76  C75  C32   180.00   0.0  0
 ARX  CONST_50  HN7A  N76  C75  C32     0.00   0.0  0
 ARX  CONST_51  HN76  N76  C75  O77     0.00   0.0  0
 ARX  CONST_52  HN7A  N76  C75  O77   180.00   0.0  0
 ARX  CONST_53  HN42  N42  C41  N40   180.00   0.0  0
 ARX  CONST_57  HN42  N42  C41  N43     0.00   0.0  0
 ARX  CONST_61  HN94  N94  C86  N77   180.00   0.0  0
 ARX  CONST_65  HN94  N94  C86  N93     0.00   0.0  0
 ARX  Var_01    C22   C21  N20  C5'  -161.09  30.0  3
 ARX  Var_02    C23   C24  C25  C26  -174.12  30.0  1
 ARX  Var_03    C24   C25  C26  O28    59.80  30.0  1
 ARX  Var_04    C22   C23  C24  C25  -177.77  30.0  3
 ARX  Var_05    N27   C26  C25  C24  -119.24  30.0  3
 ARX  Var_06    C21   C22  C23  C24  -178.42  30.0  3
 ARX  Var_07    N20   C21  C22  C23   179.64  30.0  3
 ARX  Var_08    C39   C38  C37  C29   175.10  30.0  3
 ARX  Var_09    N40   C39  C38  C37  -179.83  30.0  3
 ARX  Var_10    C41   N40  C39  C38  -173.87  30.0  3
 ARX  Var_11    C85   C79  C78  C32   176.27  30.0  1
 ARX  Var_12    N77   C85  C79  C78   179.65  30.0  2
 ARX  Var_13    C86   N77  C85  C79   175.05  30.0  1
 ARX  Var_14    H21   C21  N20  C5'    77.02  30.0  3
 ARX  Var_15    H21A  C21  N20  C5'   -40.24  30.0  3
 ARX  Var_16    H24   C24  C25  C26   -52.46  30.0  1
 ARX  Var_17    H24A  C24  C25  C26    64.14  30.0  1
 ARX  Var_18    H25   C25  C26  O28  -176.80  30.0  1
 ARX  Var_19    H25A  C25  C26  O28   -60.29  30.0  1
 ARX  Var_20    H23   C23  C24  C25   -55.73  30.0  3
 ARX  Var_21    H23A  C23  C24  C25    60.53  30.0  3
 ARX  Var_22    H22   C22  C23  C24   -56.88  30.0  3
 ARX  Var_23    H22A  C22  C23  C24    59.85  30.0  3
 ARX  Var_24    H25   C25  C24  C23    61.75  30.0  3
 ARX  Var_25    H25A  C25  C24  C23   -55.33  30.0  3
 ARX  Var_26    H21   C21  C22  C23   -58.32  30.0  3
 ARX  Var_27    H21A  C21  C22  C23    59.44  30.0  3
 ARX  Var_28    H24   C24  C23  C22    60.41  30.0  2
 ARX  Var_29    H24A  C24  C23  C22   -56.12  30.0  2
 ARX  Var_30    HN20  N20  C21  C22    19.54  30.0  1
 ARX  Var_31    H23   C23  C22  C21    59.47  30.0  1
 ARX  Var_32    H23A  C23  C22  C21   -56.92  30.0  1
 ARX  Var_33    H22   C22  C21  N20    57.77  30.0  1
 ARX  Var_34    H22A  C22  C21  N20   -58.76  30.0  1
 ARX  Var_35    H25   C25  C26  N27     4.16  30.0  1
 ARX  Var_36    H25A  C25  C26  N27   120.67  30.0  1
 ARX  Var_37    H38   C38  C37  C29   -63.30  30.0  3
 ARX  Var_38    H38A  C38  C37  C29    53.82  30.0  3
 ARX  Var_39    H39   C39  C38  C37   -56.33  30.0  3
 ARX  Var_40    H39A  C39  C38  C37    60.35  30.0  3
 ARX  Var_41    HN40  N40  C39  C38    38.93  30.0  3
 ARX  Var_42    H37   C37  C38  C39    54.52  30.0  2
 ARX  Var_43    H37A  C37  C38  C39   -62.07  30.0  2
 ARX  Var_44    H38   C38  C39  N40    57.68  30.0  1
 ARX  Var_45    H38A  C38  C39  N40   -58.95  30.0  1
 ARX  Var_46    H39   C39  N40  C41    63.83  30.0  2
 ARX  Var_47    H39A  C39  N40  C41   -53.39  30.0  2
 ARX  Var_48    H79   C79  C78  C32   -62.27  30.0  1
 ARX  Var_49    H79A  C79  C78  C32    54.96  30.0  1
 ARX  Var_50    H85   C85  C79  C78   -60.62  30.0  2
 ARX  Var_51    H85A  C85  C79  C78    55.98  30.0  2
 ARX  Var_52    HN77  N77  C85  C79   -39.46  30.0  1
 ARX  Var_53    H78   C78  C79  C85    55.88  30.0  3
 ARX  Var_54    H78A  C78  C79  C85   -60.87  30.0  3
 ARX  Var_55    H79   C79  C85  N77    57.65  30.0  3
 ARX  Var_56    H79A  C79  C85  N77   -58.97  30.0  3
 ARX  Var_57    H85   C85  N77  C86    54.77  30.0  3
 ARX  Var_58    H85A  C85  N77  C86   -62.49  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
 ARX  chir_01  C3'  C4'  C2'  O3'  positiv
 ARX  chir_02  C2'  O2'  C3'  C1'  positiv
 ARX  chir_03  C4'  O4'  C3'  C5'  negativ
 ARX  chir_04  C1'  O4'  N9   C2'  negativ
 ARX  chir_05  C29  C30  N27  C37  positiv
 ARX  chir_06  C32  N31  C78  C75  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
 ARX  plan-1  C39   0.020
 ARX  plan-1  N40   0.020
 ARX  plan-1  C41   0.020
 ARX  plan-1  N43   0.020
 ARX  plan-1  N42   0.020
 ARX  plan-1  HN40  0.020
 ARX  plan-1  HN43  0.020
 ARX  plan-1  HN4A  0.020
 ARX  plan-1  HN42  0.020
 ARX  plan-2  C85   0.020
 ARX  plan-2  N77   0.020
 ARX  plan-2  C86   0.020
 ARX  plan-2  N93   0.020
 ARX  plan-2  N94   0.020
 ARX  plan-2  HN77  0.020
 ARX  plan-2  HN93  0.020
 ARX  plan-2  HN9A  0.020
 ARX  plan-2  HN94  0.020
 ARX  plan-3  N1    0.020
 ARX  plan-3  C2    0.020
 ARX  plan-3  N3    0.020
 ARX  plan-3  C4    0.020
 ARX  plan-3  C5    0.020
 ARX  plan-3  C6    0.020
 ARX  plan-3  N6    0.020
 ARX  plan-3  N7    0.020
 ARX  plan-3  C8    0.020
 ARX  plan-3  N9    0.020
 ARX  plan-3  C1'   0.020
 ARX  plan-3  H2    0.020
 ARX  plan-3  H8    0.020
 ARX  plan-4  C29   0.020
 ARX  plan-4  C30   0.020
 ARX  plan-4  O35   0.020
 ARX  plan-4  N31   0.020
 ARX  plan-4  C32   0.020
 ARX  plan-4  HN31  0.020
 ARX  plan-5  C32   0.020
 ARX  plan-5  C75   0.020
 ARX  plan-5  O77   0.020
 ARX  plan-5  N76   0.020
 ARX  plan-5  HN76  0.020
 ARX  plan-5  HN7A  0.020
 ARX  plan-6  C4'   0.020
 ARX  plan-6  C21   0.020
 ARX  plan-6  HN20  0.020
 ARX  plan-6  C5'   0.020
 ARX  plan-6  N20   0.020
 ARX  plan-6  O5'   0.020
 ARX  plan-7  C6    0.020
 ARX  plan-7  N6    0.020
 ARX  plan-7  HN6   0.020
 ARX  plan-7  HN6A  0.020
 ARX  plan-8  C26   0.020
 ARX  plan-8  O28   0.020
 ARX  plan-8  C25   0.020
 ARX  plan-8  N27   0.020
 ARX  plan-8  C29   0.020
 ARX  plan-8  HN27  0.020

