# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jul  9 06:02:12 2020
#   Inital geometry file: a 216 line input string
#   Ligand name: 5'-({[(2R,3R)-3-amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-{[oxido(oxo)phosphonio]oxy}butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-4-methylpentyl]sulfonyl}amino)-5'-deoxyadenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@@H](N)[C@H](C[S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P+]([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
 DG9  DG9  5'-({[(2R,3R)-3-amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-{[oxido(oxo)phosphonio]oxy}butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-4-methylpentyl]sulfonyl}amino)-5'-deoxyadenosine  ligand  96  50  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_DG9
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
 DG9  C     C  CH1    0  -0.408   -1.9554   1.1428  -0.2389
 DG9  N     N  NC1    0  -0.742   -4.4959  -1.4505   1.6023
 DG9  S     S  S      0   1.389   -3.0687  -0.6259   1.6081
 DG9  C1    C  CH2    0  -0.642   -3.2652   0.6570   0.3581
 DG9  N1    N  N      0  -0.473  -11.8483   1.5359  -0.3414
 DG9  O1    O  OH1    0  -0.666   -7.4793  -4.7838  -0.0912
 DG9  C2    C  CR16   0   0.048  -11.8780   0.2330  -0.0749
 DG9  N2    N  NH2    0  -0.783   -2.8221   3.3786  -0.9953
 DG9  O2    O  OH1    0  -0.650   -8.4743  -3.1193  -2.0723
 DG9  C3    C  CH2    0  -0.286   -4.8404  -2.2705   0.4523
 DG9  N3    N  N      0  -0.456  -10.8663  -0.6151  -0.0056
 DG9  C4    C  CR56   0   0.497   -9.7040  -0.0128  -0.2391
 DG9  C5    C  CR56   0  -0.011   -9.5130   1.3303  -0.5212
 DG9  C6    C  CR6    0   0.461  -10.6712   2.1280  -0.5725
 DG9  N6    N  NH2    0  -0.815  -10.6369   3.4356  -0.8308
 DG9  N7    N  N      0  -0.441   -8.1819   1.6065  -0.7035
 DG9  C8    C  CR15   0   0.138   -7.5922   0.4626  -0.5411
 DG9  N9    N  NR5    0  -0.540   -8.4535  -0.5637  -0.2594
 DG9  CA    C  CH1    0  -0.033   -2.1932   2.1391  -1.4006
 DG9  CB    C  CH1    0  -0.253   -2.9649   1.5157  -2.5771
 DG9  C1'   C  CH1    0   0.212   -8.1219  -1.9434  -0.0193
 DG9  S1P   S  S2     0   0.007   -0.9256   1.8907   1.0707
 DG9  C2'   C  CH1    0  -0.052   -7.4803  -2.6461  -1.2173
 DG9  P2A   P  P      1   1.398   13.8095  -2.2553  -1.5350
 DG9  C2P   C  CH2    0  -0.556    0.7192   1.6513   0.3356
 DG9  O2P   O  OS     0  -0.649   -2.9578  -0.0144   2.9192
 DG9  C3'   C  CH1    0  -0.021   -6.6570  -3.7316  -0.5181
 DG9  C3P   C  CH2    0  -0.286    1.6949   2.6576   0.9360
 DG9  O3P   O  OS     0  -0.658   -2.0502  -1.5521   1.1384
 DG9  C4'   C  CH1    0  -0.031   -6.1616  -2.9776   0.7088
 DG9  O4'   O  O2     0  -0.497   -7.1830  -2.0249   1.0199
 DG9  O4A   O  OP     0  -0.621   14.2752  -1.2511  -2.4927
 DG9  N4P   N  NH1    0  -0.632    3.0277   2.4827   0.4114
 DG9  C5P   C  C      0   0.565    3.9206   1.6264   0.9358
 DG9  O5P   O  O      0  -0.496    3.7069   0.9827   1.9533
 DG9  O6A   O  OC2    0  -0.548   12.5010  -1.9166  -0.7522
 DG9  C6P   C  CH2    0  -0.629    5.2170   1.4961   0.1651
 DG9  C7P   C  CH2    0  -0.232    6.4160   1.4139   1.0962
 DG9  N8P   N  NH1    0  -0.640    7.6156   1.1725   0.3234
 DG9  C9P   C  C      0   0.522    8.8089   0.9951   0.8992
 DG9  O9P   O  O      0  -0.492    8.9673   1.0242   2.1124
 DG9  CAP   C  CH1    0  -0.037    9.9839   0.7649  -0.0625
 DG9  OAP   O  OH1    0  -0.660    9.6068   0.9727  -1.4045
 DG9  CBP   C  CT     0  -0.212   10.6805  -0.6089   0.1490
 DG9  CCP   C  CH2    0  -0.133   11.7619  -0.6839  -0.9362
 DG9  CDP   C  CH3    0  -0.648   11.3567  -0.6810   1.5210
 DG9  CEP   C  CH3    0  -0.669    9.6802  -1.7579  -0.0017
 DG9  CG1   C  CH3    0  -0.638   -3.0172   2.4863  -3.7541
 DG9  CG2   C  CH3    0  -0.666   -2.3707   0.1842  -3.0294
 DG9  H     H  HCH1   0   0.304   -1.3988   0.2780  -0.6039
 DG9  HN    H  HNC1   0   0.416   -5.2597  -0.9117   1.9977
 DG9  H1    H  HCH2   0   0.318   -3.8539   1.4545   0.8153
 DG9  H1A   H  HCH2   0   0.277   -3.8680   0.2080  -0.4351
 DG9  HO1   H  HOH1   0   0.452   -8.0814  -5.0026  -0.8127
 DG9  HN2   H  HNH2   0   0.338   -3.7858   3.2284  -0.7218
 DG9  HN2A  H  HNH2   0   0.349   -2.3417   3.7621  -0.1899
 DG9  HO2   H  HOH1   0   0.472   -8.0929  -3.2725  -2.9427
 DG9  H3    H  HCH2   0   0.214   -4.8928  -1.6903  -0.4807
 DG9  H3A   H  HCH2   0   0.293   -4.0713  -3.0287   0.3109
 DG9  HN6   H  HNH2   0   0.404  -11.4938   3.9505  -0.9382
 DG9  HN6A  H  HNH2   0   0.412   -9.7761   3.8926  -1.0762
 DG9  H8    H  HCR5   0   0.250   -6.5263   0.3066  -0.6107
 DG9  HA    H  HCH1   0   0.239   -1.1957   2.3908  -1.7821
 DG9  HB    H  HCH1   0   0.207   -4.0005   1.3372  -2.2558
 DG9  H1'   H  HCH1   0   0.272   -9.0600  -2.4387   0.2508
 DG9  H2'   H  HCH1   0   0.249   -6.8002  -1.9569  -1.7342
 DG9  H2P   H  HCH2   0   0.278    1.0532   0.6299   0.5215
 DG9  H2PA  H  HCH2   0   0.272    0.6562   1.8034  -0.7429
 DG9  H3'   H  HCH1   0   0.261   -5.8268  -4.0867  -1.1423
 DG9  H3P   H  HCH2   0   0.264    1.3682   3.6707   0.7034
 DG9  H3PA  H  HCH2   0   0.257    1.7236   2.5655   2.0218
 DG9  H4'   H  HCH1   0   0.284   -6.0429  -3.6473   1.5644
 DG9  HN4P  H  HNH1   0   0.406    3.2551   2.9545  -0.4487
 DG9  H6P   H  HCH2   0   0.285    5.1512   0.5798  -0.4309
 DG9  H6PA  H  HCH2   0   0.268    5.3399   2.3220  -0.5392
 DG9  H7P   H  HCH2   0   0.245    6.5092   2.3421   1.6675
 DG9  H7PA  H  HCH2   0   0.246    6.2762   0.6057   1.8144
 DG9  HN8P  H  HNH1   0   0.402    7.5720   1.2668  -0.6782
 DG9  HAP   H  HCH1   0   0.279   10.7159   1.5487   0.1626
 DG9  HOAP  H  HOH1   0   0.456    9.1859   0.1793  -1.7559
 DG9  HCP   H  HCH2   0   0.268   12.4446   0.1631  -0.8459
 DG9  HCPA  H  HCH2   0   0.267   11.3446  -0.6950  -1.9414
 DG9  HDP   H  HCH3   0   0.254   10.6320  -0.6448   2.3281
 DG9  HDPA  H  HCH3   0   0.237   11.9095  -1.6143   1.6216
 DG9  HDPB  H  HCH3   0   0.230   12.0622   0.1408   1.6625
 DG9  HEP   H  HCH3   0   0.230    9.1726  -1.7602  -0.9698
 DG9  HEPA  H  HCH3   0   0.256   10.1773  -2.7232   0.0914
 DG9  HEPB  H  HCH3   0   0.249    8.9164  -1.7154   0.7749
 DG9  HG1   H  HCH3   0   0.214   -2.0103   2.7164  -4.1107
 DG9  HG1A  H  HCH3   0   0.226   -3.5708   2.0496  -4.5864
 DG9  HG1B  H  HCH3   0   0.235   -3.4980   3.4237  -3.4831
 DG9  HG2   H  HCH3   0   0.221   -2.4335  -0.5995  -2.2731
 DG9  HG2A  H  HCH3   0   0.242   -2.8994  -0.1825  -3.9096
 DG9  HG2B  H  HCH3   0   0.227   -1.3180   0.2962  -3.2998
 DG9  H2    H  HCR6   0   0.254  -12.8632  -0.1831   0.1057
 DG9  O3    O  OP    -1  -0.614   14.3561  -3.5596  -1.1638

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
 DG9  C    C1    single    1.519  0.020  1.519
 DG9  C    CA    single    1.549  0.020  1.549
 DG9  C    S1P   single    1.826  0.020  1.826
 DG9  N    S     single    1.648  0.020  1.648
 DG9  N    C3    single    1.454  0.020  1.454
 DG9  S    C1    single    1.802  0.020  1.802
 DG9  S    O2P   double    1.451  0.020  1.451
 DG9  S    O3P   double    1.455  0.020  1.455
 DG9  N1   C2    aromatic  1.330  0.020  1.330
 DG9  N1   C6    aromatic  1.338  0.020  1.338
 DG9  O1   C3'   single    1.402  0.020  1.402
 DG9  C2   N3    aromatic  1.322  0.020  1.322
 DG9  N2   CA    single    1.448  0.020  1.448
 DG9  O2   C2'   single    1.394  0.020  1.394
 DG9  C3   C4'   single    1.520  0.020  1.520
 DG9  N3   C4    aromatic  1.330  0.020  1.330
 DG9  O3   P2A   single    1.462  0.020  1.462
 DG9  C4   C5    aromatic  1.386  0.020  1.386
 DG9  C4   N9    aromatic  1.367  0.020  1.367
 DG9  C5   C6    aromatic  1.407  0.020  1.407
 DG9  C5   N7    aromatic  1.372  0.020  1.372
 DG9  C6   N6    single    1.333  0.020  1.333
 DG9  N7   C8    aromatic  1.297  0.020  1.297
 DG9  C8   N9    aromatic  1.369  0.020  1.369
 DG9  N9   C1'   single    1.439  0.020  1.439
 DG9  CA   CB    single    1.539  0.020  1.539
 DG9  CB   CG1   single    1.527  0.020  1.527
 DG9  CB   CG2   single    1.527  0.020  1.527
 DG9  C1'  C2'   single    1.530  0.020  1.530
 DG9  C1'  O4'   single    1.403  0.020  1.403
 DG9  S1P  C2P   single    1.817  0.020  1.817
 DG9  C2'  C3'   single    1.531  0.020  1.531
 DG9  P2A  O4A   double    1.464  0.020  1.464
 DG9  P2A  O6A   single    1.562  0.020  1.562
 DG9  C2P  C3P   single    1.525  0.020  1.525
 DG9  C3'  C4'   single    1.523  0.020  1.523
 DG9  C3P  N4P   single    1.443  0.020  1.443
 DG9  C4'  O4'   single    1.431  0.020  1.431
 DG9  N4P  C5P   single    1.344  0.020  1.344
 DG9  C5P  O5P   double    1.223  0.020  1.223
 DG9  C5P  C6P   single    1.514  0.020  1.514
 DG9  O6A  CCP   single    1.449  0.020  1.449
 DG9  C6P  C7P   single    1.520  0.020  1.520
 DG9  C7P  N8P   single    1.447  0.020  1.447
 DG9  N8P  C9P   single    1.337  0.020  1.337
 DG9  C9P  O9P   double    1.224  0.020  1.224
 DG9  C9P  CAP   single    1.536  0.020  1.536
 DG9  CAP  OAP   single    1.409  0.020  1.409
 DG9  CAP  CBP   single    1.555  0.020  1.555
 DG9  CBP  CCP   single    1.534  0.020  1.534
 DG9  CBP  CDP   single    1.531  0.020  1.531
 DG9  CBP  CEP   single    1.531  0.020  1.531
 DG9  C    H     single    0.970  0.020  1.090
 DG9  N    HN    single    0.890  0.020  1.040
 DG9  C1   H1    single    0.970  0.020  1.090
 DG9  C1   H1A   single    0.970  0.020  1.090
 DG9  O1   HO1   single    0.850  0.020  0.980
 DG9  C2   H2    single    0.930  0.020  1.080
 DG9  N2   HN2   single    0.890  0.020  1.040
 DG9  N2   HN2A  single    0.890  0.020  1.040
 DG9  O2   HO2   single    0.850  0.020  0.980
 DG9  C3   H3    single    0.970  0.020  1.090
 DG9  C3   H3A   single    0.970  0.020  1.090
 DG9  N6   HN6   single    0.860  0.020  1.020
 DG9  N6   HN6A  single    0.860  0.020  1.020
 DG9  C8   H8    single    0.930  0.020  1.080
 DG9  CA   HA    single    0.970  0.020  1.090
 DG9  CB   HB    single    0.970  0.020  1.090
 DG9  C1'  H1'   single    0.970  0.020  1.090
 DG9  C2'  H2'   single    0.970  0.020  1.090
 DG9  C2P  H2P   single    0.970  0.020  1.090
 DG9  C2P  H2PA  single    0.970  0.020  1.090
 DG9  C3'  H3'   single    0.970  0.020  1.090
 DG9  C3P  H3P   single    0.970  0.020  1.090
 DG9  C3P  H3PA  single    0.970  0.020  1.090
 DG9  C4'  H4'   single    0.970  0.020  1.090
 DG9  N4P  HN4P  single    0.860  0.020  1.020
 DG9  C6P  H6P   single    0.970  0.020  1.090
 DG9  C6P  H6PA  single    0.970  0.020  1.090
 DG9  C7P  H7P   single    0.970  0.020  1.090
 DG9  C7P  H7PA  single    0.970  0.020  1.090
 DG9  N8P  HN8P  single    0.860  0.020  1.020
 DG9  CAP  HAP   single    0.970  0.020  1.090
 DG9  OAP  HOAP  single    0.850  0.020  0.980
 DG9  CCP  HCP   single    0.970  0.020  1.090
 DG9  CCP  HCPA  single    0.970  0.020  1.090
 DG9  CDP  HDP   single    0.970  0.020  1.090
 DG9  CDP  HDPA  single    0.970  0.020  1.090
 DG9  CDP  HDPB  single    0.970  0.020  1.090
 DG9  CEP  HEP   single    0.970  0.020  1.090
 DG9  CEP  HEPA  single    0.970  0.020  1.090
 DG9  CEP  HEPB  single    0.970  0.020  1.090
 DG9  CG1  HG1   single    0.970  0.020  1.090
 DG9  CG1  HG1A  single    0.970  0.020  1.090
 DG9  CG1  HG1B  single    0.970  0.020  1.090
 DG9  CG2  HG2   single    0.970  0.020  1.090
 DG9  CG2  HG2A  single    0.970  0.020  1.090
 DG9  CG2  HG2B  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
 DG9  H     C    S1P   106.07  3.000
 DG9  H     C    CA    109.71  3.000
 DG9  S1P   C    CA    111.16  3.000
 DG9  H     C    C1    108.53  3.000
 DG9  S1P   C    C1    109.59  3.000
 DG9  CA    C    C1    111.60  3.000
 DG9  HN    N    C3    115.42  3.000
 DG9  HN    N    S     112.62  3.000
 DG9  C3    N    S     119.35  3.000
 DG9  O3P   S    O2P   120.44  3.000
 DG9  O3P   S    C1    107.80  3.000
 DG9  O2P   S    C1    109.58  3.000
 DG9  O3P   S    N     106.66  3.000
 DG9  O2P   S    N     106.28  3.000
 DG9  C1    S    N     105.03  3.000
 DG9  H1A   C1   H1    107.86  3.000
 DG9  H1A   C1   S     105.74  3.000
 DG9  H1    C1   S     106.76  3.000
 DG9  H1A   C1   C     108.77  3.000
 DG9  H1    C1   C     113.32  3.000
 DG9  S     C1   C     113.97  3.000
 DG9  C6    N1   C2    119.20  3.000
 DG9  HO1   O1   C3'   107.97  3.000
 DG9  H2    C2   N3    116.12  3.000
 DG9  H2    C2   N1    115.43  3.000
 DG9  N3    C2   N1    128.45  3.000
 DG9  HN2A  N2   HN2   107.01  3.000
 DG9  HN2A  N2   CA    109.91  3.000
 DG9  HN2   N2   CA    111.21  3.000
 DG9  HO2   O2   C2'   109.04  3.000
 DG9  H3A   C3   H3    106.90  3.000
 DG9  H3A   C3   C4'   108.17  3.000
 DG9  H3    C3   C4'   110.31  3.000
 DG9  H3A   C3   N     109.15  3.000
 DG9  H3    C3   N     112.63  3.000
 DG9  C4'   C3   N     109.56  3.000
 DG9  C4    N3   C2    111.66  3.000
 DG9  N9    C4   C5    105.17  3.000
 DG9  N9    C4   N3    128.30  3.000
 DG9  C5    C4   N3    126.53  3.000
 DG9  N7    C5   C6    132.82  3.000
 DG9  N7    C5   C4    110.85  3.000
 DG9  C6    C5   C4    116.32  3.000
 DG9  N6    C6   C5    122.80  3.000
 DG9  N6    C6   N1    119.36  3.000
 DG9  C5    C6   N1    117.84  3.000
 DG9  HN6A  N6   HN6   118.10  3.000
 DG9  HN6A  N6   C6    121.02  3.000
 DG9  HN6   N6   C6    120.06  3.000
 DG9  C8    N7   C5    104.30  3.000
 DG9  H8    C8   N9    121.74  3.000
 DG9  H8    C8   N7    124.63  3.000
 DG9  N9    C8   N7    113.63  3.000
 DG9  C1'   N9   C8    127.44  3.000
 DG9  C1'   N9   C4    126.50  3.000
 DG9  C8    N9   C4    106.06  3.000
 DG9  HA    CA   CB    106.44  3.000
 DG9  HA    CA   N2    107.21  3.000
 DG9  CB    CA   N2    110.06  3.000
 DG9  HA    CA   C     105.59  3.000
 DG9  CB    CA   C     112.94  3.000
 DG9  N2    CA   C     114.05  3.000
 DG9  HB    CB   CG2   108.17  3.000
 DG9  HB    CB   CG1   107.24  3.000
 DG9  CG2   CB   CG1   109.84  3.000
 DG9  HB    CB   CA    108.35  3.000
 DG9  CG2   CB   CA    112.62  3.000
 DG9  CG1   CB   CA    110.43  3.000
 DG9  H1'   C1'  O4'   111.37  3.000
 DG9  H1'   C1'  C2'   110.17  3.000
 DG9  O4'   C1'  C2'   105.83  3.000
 DG9  H1'   C1'  N9    106.11  3.000
 DG9  O4'   C1'  N9    109.48  3.000
 DG9  C2'   C1'  N9    113.97  3.000
 DG9  C2P   S1P  C      99.57  3.000
 DG9  H2'   C2'  C3'   109.09  3.000
 DG9  H2'   C2'  C1'   109.89  3.000
 DG9  C3'   C2'  C1'   101.16  3.000
 DG9  H2'   C2'  O2    111.48  3.000
 DG9  C3'   C2'  O2    115.01  3.000
 DG9  C1'   C2'  O2    109.71  3.000
 DG9  O6A   P2A  O4A   116.47  3.000
 DG9  O6A   P2A  O3    112.29  3.000
 DG9  O4A   P2A  O3    131.24  3.000
 DG9  H2PA  C2P  H2P   108.46  3.000
 DG9  H2PA  C2P  C3P   109.53  3.000
 DG9  H2P   C2P  C3P   110.79  3.000
 DG9  H2PA  C2P  S1P   109.22  3.000
 DG9  H2P   C2P  S1P   109.36  3.000
 DG9  C3P   C2P  S1P   109.45  3.000
 DG9  H3'   C3'  C4'   111.85  3.000
 DG9  H3'   C3'  C2'   112.10  3.000
 DG9  C4'   C3'  C2'   101.06  3.000
 DG9  H3'   C3'  O1    111.96  3.000
 DG9  C4'   C3'  O1    108.49  3.000
 DG9  C2'   C3'  O1    110.83  3.000
 DG9  H3PA  C3P  H3P   107.41  3.000
 DG9  H3PA  C3P  N4P   109.12  3.000
 DG9  H3P   C3P  N4P   108.18  3.000
 DG9  H3PA  C3P  C2P   110.69  3.000
 DG9  H3P   C3P  C2P   109.73  3.000
 DG9  N4P   C3P  C2P   111.58  3.000
 DG9  H4'   C4'  O4'   108.37  3.000
 DG9  H4'   C4'  C3'   111.26  3.000
 DG9  O4'   C4'  C3'   105.82  3.000
 DG9  H4'   C4'  C3    108.83  3.000
 DG9  O4'   C4'  C3    110.33  3.000
 DG9  C3'   C4'  C3    112.15  3.000
 DG9  C4'   O4'  C1'   110.81  3.000
 DG9  HN4P  N4P  C5P   118.81  3.000
 DG9  HN4P  N4P  C3P   117.53  3.000
 DG9  C5P   N4P  C3P   123.31  3.000
 DG9  C6P   C5P  O5P   121.87  3.000
 DG9  C6P   C5P  N4P   115.16  3.000
 DG9  O5P   C5P  N4P   122.96  3.000
 DG9  CCP   O6A  P2A   123.24  3.000
 DG9  H6PA  C6P  H6P   106.77  3.000
 DG9  H6PA  C6P  C7P   110.31  3.000
 DG9  H6P   C6P  C7P   109.60  3.000
 DG9  H6PA  C6P  C5P   111.07  3.000
 DG9  H6P   C6P  C5P   107.31  3.000
 DG9  C7P   C6P  C5P   111.61  3.000
 DG9  H7PA  C7P  H7P   107.21  3.000
 DG9  H7PA  C7P  N8P   109.54  3.000
 DG9  H7P   C7P  N8P   110.48  3.000
 DG9  H7PA  C7P  C6P   110.02  3.000
 DG9  H7P   C7P  C6P   109.95  3.000
 DG9  N8P   C7P  C6P   109.61  3.000
 DG9  HN8P  N8P  C9P   118.65  3.000
 DG9  HN8P  N8P  C7P   118.66  3.000
 DG9  C9P   N8P  C7P   122.14  3.000
 DG9  CAP   C9P  O9P   121.69  3.000
 DG9  CAP   C9P  N8P   115.67  3.000
 DG9  O9P   C9P  N8P   122.64  3.000
 DG9  HAP   CAP  CBP   107.74  3.000
 DG9  HAP   CAP  OAP   105.60  3.000
 DG9  CBP   CAP  OAP   112.31  3.000
 DG9  HAP   CAP  C9P   105.98  3.000
 DG9  CBP   CAP  C9P   112.96  3.000
 DG9  OAP   CAP  C9P   111.68  3.000
 DG9  HOAP  OAP  CAP   110.02  3.000
 DG9  CEP   CBP  CDP   109.96  3.000
 DG9  CEP   CBP  CCP   110.75  3.000
 DG9  CDP   CBP  CCP   108.68  3.000
 DG9  CEP   CBP  CAP   110.92  3.000
 DG9  CDP   CBP  CAP   111.18  3.000
 DG9  CCP   CBP  CAP   105.24  3.000
 DG9  HCPA  CCP  HCP   108.91  3.000
 DG9  HCPA  CCP  CBP   112.56  3.000
 DG9  HCP   CCP  CBP   110.15  3.000
 DG9  HCPA  CCP  O6A   107.70  3.000
 DG9  HCP   CCP  O6A   109.30  3.000
 DG9  CBP   CCP  O6A   108.14  3.000
 DG9  HDPB  CDP  HDPA  107.75  3.000
 DG9  HDPB  CDP  HDP   108.05  3.000
 DG9  HDPA  CDP  HDP   107.39  3.000
 DG9  HDPB  CDP  CBP   111.46  3.000
 DG9  HDPA  CDP  CBP   110.31  3.000
 DG9  HDP   CDP  CBP   111.71  3.000
 DG9  HEPB  CEP  HEPA  107.05  3.000
 DG9  HEPB  CEP  HEP   107.80  3.000
 DG9  HEPA  CEP  HEP   106.60  3.000
 DG9  HEPB  CEP  CBP   111.00  3.000
 DG9  HEPA  CEP  CBP   111.00  3.000
 DG9  HEP   CEP  CBP   113.09  3.000
 DG9  HG1B  CG1  HG1A  108.11  3.000
 DG9  HG1B  CG1  HG1   107.89  3.000
 DG9  HG1A  CG1  HG1   107.64  3.000
 DG9  HG1B  CG1  CB    111.77  3.000
 DG9  HG1A  CG1  CB    110.56  3.000
 DG9  HG1   CG1  CB    110.73  3.000
 DG9  HG2B  CG2  HG2A  107.57  3.000
 DG9  HG2B  CG2  HG2   107.50  3.000
 DG9  HG2A  CG2  HG2   106.87  3.000
 DG9  HG2B  CG2  CB    111.04  3.000
 DG9  HG2A  CG2  CB    110.11  3.000
 DG9  HG2   CG2  CB    113.50  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
 DG9  CONST_01  C4    N3   C2   N1      0.00   0.0  0
 DG9  CONST_02  C4    C5   C6   N1      0.00   0.0  0
 DG9  CONST_03  N7    C5   C6   N1    180.00   0.0  0
 DG9  CONST_04  C5    C6   N1   C2      0.00   0.0  0
 DG9  CONST_05  C5    C4   N3   C2      0.00   0.0  0
 DG9  CONST_06  N9    C4   N3   C2    180.00   0.0  0
 DG9  CONST_07  C6    N1   C2   N3      0.00   0.0  0
 DG9  CONST_08  C6    C5   C4   N3      0.00   0.0  0
 DG9  CONST_09  N7    C5   C4   N3    180.00   0.0  0
 DG9  CONST_10  C8    N9   C4   N3    180.00   0.0  0
 DG9  CONST_11  C8    N7   C5   C4      0.00   0.0  0
 DG9  CONST_12  N7    C8   N9   C4      0.00   0.0  0
 DG9  CONST_13  C8    N9   C4   C5      0.00   0.0  0
 DG9  CONST_14  N9    C8   N7   C5      0.00   0.0  0
 DG9  CONST_15  N9    C4   C5   C6    180.00   0.0  0
 DG9  CONST_16  C8    N7   C5   C6    180.00   0.0  0
 DG9  CONST_17  N9    C4   C5   N7      0.00   0.0  0
 DG9  CONST_18  C1'   N9   C4   N3      0.00   0.0  0
 DG9  CONST_19  C1'   N9   C4   C5    180.00   0.0  0
 DG9  CONST_20  C1'   N9   C8   N7    180.00   0.0  0
 DG9  CONST_21  N6    C6   N1   C2    180.00   0.0  0
 DG9  CONST_22  N6    C6   C5   C4    180.00   0.0  0
 DG9  CONST_23  N7    C5   C6   N6      0.00   0.0  0
 DG9  CONST_24  H2    C2   N3   C4    180.00   0.0  0
 DG9  CONST_25  H8    C8   N9   C4    180.00   0.0  0
 DG9  CONST_26  HN6   N6   C6   N1      0.00   0.0  0
 DG9  CONST_27  HN6A  N6   C6   N1    180.00   0.0  0
 DG9  CONST_28  O5P   C5P  N4P  C3P     0.00   0.0  0
 DG9  CONST_29  C6P   C5P  N4P  C3P   180.00   0.0  0
 DG9  CONST_30  O9P   C9P  N8P  C7P     0.00   0.0  0
 DG9  CONST_31  CAP   C9P  N8P  C7P   180.00   0.0  0
 DG9  CONST_32  HN4P  N4P  C5P  O5P   180.00   0.0  0
 DG9  CONST_33  HN8P  N8P  C9P  O9P   180.00   0.0  0
 DG9  Var_01    C4'   C3   N    S     177.32  30.0  3
 DG9  Var_02    N     S    C1   C    -154.99  30.0  1
 DG9  Var_03    C3P   C2P  S1P  C     157.35  30.0  3
 DG9  Var_04    C3    N    S    C1     69.11  30.0  2
 DG9  Var_05    N4P   C3P  C2P  S1P   178.34  30.0  3
 DG9  Var_06    CBP   CCP  O6A  P2A  -171.05  30.0  3
 DG9  Var_07    C5P   N4P  C3P  C2P   -86.78  30.0  3
 DG9  Var_08    C7P   C6P  C5P  N4P   139.61  30.0  3
 DG9  Var_09    N8P   C7P  C6P  C5P   174.99  30.0  3
 DG9  Var_10    CAP   CBP  CCP  O6A   177.04  30.0  2
 DG9  Var_11    C9P   N8P  C7P  C6P  -176.87  30.0  3
 DG9  Var_12    HG1   CG1  CB   CA     61.26  30.0  3
 DG9  Var_13    HG2   CG2  CB   CA     64.57  30.0  3
 DG9  Var_14    HDP   CDP  CBP  CAP    65.36  30.0  3
 DG9  Var_15    HEP   CEP  CBP  CAP    57.10  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
 DG9  chir_01  C    C1   CA   S1P  negativ
 DG9  chir_02  CA   N2   C    CB   negativ
 DG9  chir_03  C1'  N9   C2'  O4'  negativ
 DG9  chir_04  C2'  O2   C3'  C1'  positiv
 DG9  chir_05  C3'  O1   C4'  C2'  positiv
 DG9  chir_06  C4'  O4'  C3'  C3   negativ
 DG9  chir_07  CAP  C9P  OAP  CBP  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
 DG9  plan-1  N1    0.020
 DG9  plan-1  C2    0.020
 DG9  plan-1  N3    0.020
 DG9  plan-1  C4    0.020
 DG9  plan-1  C5    0.020
 DG9  plan-1  C6    0.020
 DG9  plan-1  N6    0.020
 DG9  plan-1  N7    0.020
 DG9  plan-1  C8    0.020
 DG9  plan-1  N9    0.020
 DG9  plan-1  C1'   0.020
 DG9  plan-1  H8    0.020
 DG9  plan-1  H2    0.020
 DG9  plan-2  C7P   0.020
 DG9  plan-2  N8P   0.020
 DG9  plan-2  C9P   0.020
 DG9  plan-2  O9P   0.020
 DG9  plan-2  CAP   0.020
 DG9  plan-2  HN8P  0.020
 DG9  plan-3  C6    0.020
 DG9  plan-3  N6    0.020
 DG9  plan-3  HN6   0.020
 DG9  plan-3  HN6A  0.020
 DG9  plan-4  C3P   0.020
 DG9  plan-4  N4P   0.020
 DG9  plan-4  C5P   0.020
 DG9  plan-4  O5P   0.020
 DG9  plan-4  C6P   0.020
 DG9  plan-4  HN4P  0.020
 DG9  plan-5  P2A   0.020
 DG9  plan-5  O4A   0.020
 DG9  plan-5  O6A   0.020
 DG9  plan-5  O3    0.020

