# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 20:54:22 2022
#   Inital geometry file: a 176 line input string
#   Ligand name: [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O
#
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
 BA3  BA3  '[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate'  ligand  73  49  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BA3
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
 BA3  N9A   N  NR5    0  -0.541  42.4909  31.7789  65.4175
 BA3  C8A   C  CR15   0   0.105  41.6377  30.8087  65.8738
 BA3  N7A   N  N      0  -0.449  40.4136  31.2236  66.0140
 BA3  C5A   C  CR56   0  -0.010  40.4523  32.5396  65.6292
 BA3  C6A   C  CR6    0   0.455  39.4700  33.5438  65.5477
 BA3  N6A   N  NH2    0  -0.816  38.1967  33.3410  65.8932
 BA3  N1A   N  N      0  -0.472  39.8434  34.7528  65.1132
 BA3  C2A   C  CR16   0   0.044  41.1154  34.9572  64.7814
 BA3  N3A   N  N      0  -0.454  42.1216  34.1017  64.8183
 BA3  C4A   C  CR56   0   0.485  41.7346  32.9036  65.2495
 BA3  O5B   O  O2     0  -0.617  44.0841  28.2677  65.8999
 BA3  C5B   C  CH2    0  -0.191  44.8856  28.4087  64.7476
 BA3  C4B   C  CR15   0  -0.003  45.2502  29.8553  64.4987
 BA3  O4B   O  O      0  -0.492  44.0769  30.6177  64.1963
 BA3  C3B   C  CR15   0  -0.043  45.9257  30.5562  65.6768
 BA3  O3B   O  OH1    0  -0.668  46.8482  31.4867  65.1613
 BA3  C2B   C  CR15   0  -0.030  44.7479  31.2552  66.3490
 BA3  O2B   O  OH1    0  -0.658  45.1606  32.3514  67.1095
 BA3  C1B   C  CR15   0   0.197  43.8973  31.6395  65.1320
 BA3  PE    P  P      0   1.365  44.5139  27.2164  67.0922
 BA3  O1E   O  O      0  -0.786  45.9612  27.4008  67.4360
 BA3  O2E   O  OP    -1  -0.775  43.4407  27.3342  68.1227
 BA3  O3E   O  O2     0  -0.748  44.3196  25.8321  66.2194
 BA3  PF    P  P      0   1.360  44.8181  24.3164  66.6085
 BA3  O1F   O  O      0  -0.787  44.0981  23.3936  65.6802
 BA3  O2F   O  OP    -1  -0.787  44.7894  24.1469  68.0922
 BA3  O3F   O  O2     0  -0.743  46.4141  24.3585  66.1960
 BA3  PG    P  P      0   1.387  47.0720  24.1709  64.7090
 BA3  O1G   O  O      0  -0.796  46.3836  25.1016  63.7385
 BA3  O2G   O  OP    -1  -0.760  47.2469  22.7278  64.3834
 BA3  O5D   O  O2     0  -0.609  48.5741  24.7379  65.0584
 BA3  C5D   C  CH2    0  -0.233  48.7603  26.0995  65.3917
 BA3  C4D   C  CH1    0   0.015  49.3679  26.9171  64.2741
 BA3  O4D   O  O2     0  -0.498  50.7566  26.6155  64.0969
 BA3  C3D   C  CH1    0   0.002  48.7767  26.7077  62.8799
 BA3  O3D   O  OH1    0  -0.695  47.5128  27.2467  62.6920
 BA3  C2D   C  CH1    0  -0.049  49.8760  27.2902  62.0093
 BA3  O2D   O  OH1    0  -0.657  49.8280  28.6876  62.0775
 BA3  C1D   C  CH1    0   0.154  51.1079  26.7344  62.7514
 BA3  N9G   N  NR5    0  -0.528  51.4960  25.4229  62.2447
 BA3  C8G   C  CR15   0   0.093  51.1798  24.1876  62.7416
 BA3  N7G   N  N      0  -0.451  51.6551  23.2083  62.0267
 BA3  C5G   C  CR56   0  -0.003  52.3167  23.8260  60.9985
 BA3  C6G   C  CR6    0   0.454  53.0277  23.3426  59.8847
 BA3  N6G   N  NH2    0  -0.817  53.1890  22.0411  59.6391
 BA3  N1G   N  N      0  -0.471  53.5595  24.2372  59.0436
 BA3  C2G   C  CR16   0   0.038  53.3976  25.5349  59.2886
 BA3  N3G   N  N      0  -0.458  52.7518  26.1084  60.2888
 BA3  C4G   C  CR56   0   0.483  52.2291  25.2045  61.1166
 BA3  H8A   H  HCR5   0   0.296  41.9831  29.8062  66.0814
 BA3  H6A1  H  HNH2   0   0.401  37.5157  34.0685  65.7586
 BA3  H6A2  H  HNH2   0   0.410  37.8712  32.4284  66.1596
 BA3  H2A   H  HCR6   0   0.249  41.3518  35.9585  64.4368
 BA3  H5B1  H  HCH2   0   0.219  45.8179  27.8431  64.8160
 BA3  H5B2  H  HCH2   0   0.230  44.3430  28.0227  63.8782
 BA3  H4B   H  HCR5   0   0.249  45.9156  29.8720  63.6282
 BA3  H3B   H  HCR5   0   0.248  46.4086  29.8368  66.3486
 BA3  H3    H  HOH1   0   0.450  47.1806  32.0184  65.8924
 BA3  H2B   H  HCR5   0   0.252  44.2086  30.5221  66.9586
 BA3  H2    H  HOH1   0   0.464  44.4606  32.5852  67.7264
 BA3  H1B   H  HCR5   0   0.250  44.2237  32.6105  64.7422
 BA3  H5D1  H  HCH2   0   0.238  47.8256  26.5851  65.6865
 BA3  H5D2  H  HCH2   0   0.241  49.4140  26.1473  66.2677
 BA3  H4D   H  HCH1   0   0.231  49.2634  27.9699  64.5688
 BA3  H3D   H  HCH1   0   0.221  48.7700  25.6291  62.6722
 BA3  H4    H  HOH1   0   0.467  46.9145  26.5482  63.0493
 BA3  H1    H  HCH1   0   0.256  49.8373  26.9276  60.9752
 BA3  H2D   H  HOH1   0   0.458  50.5211  29.0477  61.5147
 BA3  H1D   H  HCH1   0   0.274  51.9780  27.3879  62.6320
 BA3  H8G   H  HCR5   0   0.297  50.5869  24.0689  63.6352
 BA3  H6G1  H  HNH2   0   0.401  53.6785  21.7371  58.8152
 BA3  H6G2  H  HNH2   0   0.410  52.7774  21.3443  60.2346
 BA3  H5    H  HCR6   0   0.248  53.8559  26.2049  58.5687

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
 BA3  N9A  C8A   aromatic  1.370  0.020  1.370
 BA3  N9A  C4A   aromatic  1.366  0.020  1.366
 BA3  N9A  C1B   single    1.442  0.020  1.442
 BA3  C8A  N7A   aromatic  1.300  0.020  1.300
 BA3  C8A  H8A   single    0.930  0.020  1.080
 BA3  N7A  C5A   aromatic  1.372  0.020  1.372
 BA3  C5A  C6A   aromatic  1.407  0.020  1.407
 BA3  C5A  C4A   aromatic  1.386  0.020  1.386
 BA3  C6A  N6A   single    1.335  0.020  1.335
 BA3  C6A  N1A   aromatic  1.338  0.020  1.338
 BA3  N6A  H6A1  single    0.860  0.020  1.020
 BA3  N6A  H6A2  single    0.860  0.020  1.020
 BA3  N1A  C2A   aromatic  1.330  0.020  1.330
 BA3  C2A  N3A   aromatic  1.321  0.020  1.321
 BA3  C2A  H2A   single    0.930  0.020  1.080
 BA3  N3A  C4A   aromatic  1.331  0.020  1.331
 BA3  O5B  C5B   single    1.411  0.020  1.411
 BA3  O5B  PE    single    1.647  0.020  1.647
 BA3  C5B  C4B   single    1.513  0.020  1.513
 BA3  C5B  H5B1  single    0.970  0.020  1.090
 BA3  C5B  H5B2  single    0.970  0.020  1.090
 BA3  C4B  O4B   single    1.432  0.020  1.432
 BA3  C4B  C3B   single    1.528  0.020  1.528
 BA3  C4B  H4B   single    0.970  0.020  1.090
 BA3  O4B  C1B   single    1.397  0.020  1.397
 BA3  C3B  O3B   single    1.408  0.020  1.408
 BA3  C3B  C2B   single    1.526  0.020  1.526
 BA3  C3B  H3B   single    0.970  0.020  1.090
 BA3  O3B  H3    single    0.850  0.020  0.980
 BA3  C2B  O2B   single    1.397  0.020  1.397
 BA3  C2B  C1B   single    1.534  0.020  1.534
 BA3  C2B  H2B   single    0.970  0.020  1.090
 BA3  O2B  H2    single    0.850  0.020  0.980
 BA3  C1B  H1B   single    0.970  0.020  1.090
 BA3  PE   O1E   deloc     1.499  0.020  1.499
 BA3  PE   O2E   deloc     1.493  0.020  1.493
 BA3  PE   O3E   single    1.648  0.020  1.648
 BA3  O3E  PF    single    1.642  0.020  1.642
 BA3  PF   O1F   deloc     1.494  0.020  1.494
 BA3  PF   O2F   deloc     1.494  0.020  1.494
 BA3  PF   O3F   single    1.649  0.020  1.649
 BA3  O3F  PG    single    1.637  0.020  1.637
 BA3  PG   O1G   deloc     1.511  0.020  1.511
 BA3  PG   O2G   deloc     1.490  0.020  1.490
 BA3  PG   O5D   single    1.643  0.020  1.643
 BA3  O5D  C5D   single    1.414  0.020  1.414
 BA3  C5D  C4D   single    1.512  0.020  1.512
 BA3  C5D  H5D1  single    0.970  0.020  1.090
 BA3  C5D  H5D2  single    0.970  0.020  1.090
 BA3  C4D  O4D   single    1.432  0.020  1.432
 BA3  C4D  C3D   single    1.529  0.020  1.529
 BA3  C4D  H4D   single    0.970  0.020  1.090
 BA3  O4D  C1D   single    1.396  0.020  1.396
 BA3  C3D  O3D   single    1.387  0.020  1.387
 BA3  C3D  C2D   single    1.518  0.020  1.518
 BA3  C3D  H3D   single    0.970  0.020  1.090
 BA3  O3D  H4    single    0.850  0.020  0.980
 BA3  C2D  O2D   single    1.400  0.020  1.400
 BA3  C2D  C1D   single    1.542  0.020  1.542
 BA3  C2D  H1    single    0.970  0.020  1.090
 BA3  O2D  H2D   single    0.850  0.020  0.980
 BA3  C1D  N9G   single    1.459  0.020  1.459
 BA3  C1D  H1D   single    0.970  0.020  1.090
 BA3  N9G  C8G   aromatic  1.369  0.020  1.369
 BA3  N9G  C4G   aromatic  1.363  0.020  1.363
 BA3  C8G  N7G   aromatic  1.302  0.020  1.302
 BA3  C8G  H8G   single    0.930  0.020  1.080
 BA3  N7G  C5G   aromatic  1.370  0.020  1.370
 BA3  C5G  C6G   aromatic  1.407  0.020  1.407
 BA3  C5G  C4G   aromatic  1.386  0.020  1.386
 BA3  C6G  N6G   single    1.334  0.020  1.334
 BA3  C6G  N1G   aromatic  1.338  0.020  1.338
 BA3  N6G  H6G1  single    0.860  0.020  1.020
 BA3  N6G  H6G2  single    0.860  0.020  1.020
 BA3  N1G  C2G   aromatic  1.331  0.020  1.331
 BA3  C2G  N3G   aromatic  1.322  0.020  1.322
 BA3  C2G  H5    single    0.930  0.020  1.080
 BA3  N3G  C4G   aromatic  1.333  0.020  1.333

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
 BA3  C1B   N9A  C4A   126.55  3.000
 BA3  C1B   N9A  C8A   127.22  3.000
 BA3  C4A   N9A  C8A   106.22  3.000
 BA3  H8A   C8A  N7A   125.19  3.000
 BA3  H8A   C8A  N9A   121.46  3.000
 BA3  N7A   C8A  N9A   113.34  3.000
 BA3  C5A   N7A  C8A   104.44  3.000
 BA3  C4A   C5A  C6A   116.27  3.000
 BA3  C4A   C5A  N7A   110.79  3.000
 BA3  C6A   C5A  N7A   132.94  3.000
 BA3  N1A   C6A  N6A   119.18  3.000
 BA3  N1A   C6A  C5A   117.96  3.000
 BA3  N6A   C6A  C5A   122.86  3.000
 BA3  H6A2  N6A  H6A1  118.24  3.000
 BA3  H6A2  N6A  C6A   121.04  3.000
 BA3  H6A1  N6A  C6A   120.10  3.000
 BA3  C2A   N1A  C6A   119.12  3.000
 BA3  H2A   C2A  N3A   116.13  3.000
 BA3  H2A   C2A  N1A   115.42  3.000
 BA3  N3A   C2A  N1A   128.44  3.000
 BA3  C4A   N3A  C2A   111.75  3.000
 BA3  N3A   C4A  C5A   126.46  3.000
 BA3  N3A   C4A  N9A   128.33  3.000
 BA3  C5A   C4A  N9A   105.21  3.000
 BA3  PE    O5B  C5B   120.46  3.000
 BA3  H5B2  C5B  H5B1  106.86  3.000
 BA3  H5B2  C5B  C4B   109.02  3.000
 BA3  H5B1  C5B  C4B   107.44  3.000
 BA3  H5B2  C5B  O5B   109.38  3.000
 BA3  H5B1  C5B  O5B   112.45  3.000
 BA3  C4B   C5B  O5B   111.53  3.000
 BA3  H4B   C4B  C3B   109.69  3.000
 BA3  H4B   C4B  O4B   108.77  3.000
 BA3  C3B   C4B  O4B   106.31  3.000
 BA3  H4B   C4B  C5B   106.95  3.000
 BA3  C3B   C4B  C5B   114.73  3.000
 BA3  O4B   C4B  C5B   110.28  3.000
 BA3  C1B   O4B  C4B   110.69  3.000
 BA3  H3B   C3B  C2B   111.76  3.000
 BA3  H3B   C3B  O3B   111.68  3.000
 BA3  C2B   C3B  O3B   111.36  3.000
 BA3  H3B   C3B  C4B   111.48  3.000
 BA3  C2B   C3B  C4B   102.03  3.000
 BA3  O3B   C3B  C4B   108.09  3.000
 BA3  H3    O3B  C3B   108.24  3.000
 BA3  H2B   C2B  C1B   109.65  3.000
 BA3  H2B   C2B  O2B   111.58  3.000
 BA3  C1B   C2B  O2B   113.54  3.000
 BA3  H2B   C2B  C3B   108.58  3.000
 BA3  C1B   C2B  C3B   101.15  3.000
 BA3  O2B   C2B  C3B   111.80  3.000
 BA3  H2    O2B  C2B   108.96  3.000
 BA3  H1B   C1B  C2B   109.82  3.000
 BA3  H1B   C1B  O4B   111.80  3.000
 BA3  C2B   C1B  O4B   106.08  3.000
 BA3  H1B   C1B  N9A   105.98  3.000
 BA3  C2B   C1B  N9A   114.09  3.000
 BA3  O4B   C1B  N9A   109.19  3.000
 BA3  O3E   PE   O2E   110.31  3.000
 BA3  O3E   PE   O1E   109.79  3.000
 BA3  O2E   PE   O1E   121.75  3.000
 BA3  O3E   PE   O5B    97.01  3.000
 BA3  O2E   PE   O5B   105.18  3.000
 BA3  O1E   PE   O5B   109.85  3.000
 BA3  PF    O3E  PE    127.88  3.000
 BA3  O3F   PF   O2F   105.66  3.000
 BA3  O3F   PF   O1F   109.08  3.000
 BA3  O2F   PF   O1F   122.54  3.000
 BA3  O3F   PF   O3E   102.18  3.000
 BA3  O2F   PF   O3E   109.52  3.000
 BA3  O1F   PF   O3E   106.06  3.000
 BA3  PG    O3F  PF    127.83  3.000
 BA3  O5D   PG   O2G   105.87  3.000
 BA3  O5D   PG   O1G   109.91  3.000
 BA3  O2G   PG   O1G   120.66  3.000
 BA3  O5D   PG   O3F    97.74  3.000
 BA3  O2G   PG   O3F   110.91  3.000
 BA3  O1G   PG   O3F   109.26  3.000
 BA3  C5D   O5D  PG    120.18  3.000
 BA3  H5D2  C5D  H5D1  105.99  3.000
 BA3  H5D2  C5D  C4D   109.15  3.000
 BA3  H5D1  C5D  C4D   107.61  3.000
 BA3  H5D2  C5D  O5D   108.02  3.000
 BA3  H5D1  C5D  O5D   112.24  3.000
 BA3  C4D   C5D  O5D   113.53  3.000
 BA3  H4D   C4D  C3D   109.83  3.000
 BA3  H4D   C4D  O4D   109.11  3.000
 BA3  C3D   C4D  O4D   103.49  3.000
 BA3  H4D   C4D  C5D   106.36  3.000
 BA3  C3D   C4D  C5D   116.39  3.000
 BA3  O4D   C4D  C5D   111.54  3.000
 BA3  C1D   O4D  C4D   110.20  3.000
 BA3  H3D   C3D  C2D   105.82  3.000
 BA3  H3D   C3D  O3D   110.51  3.000
 BA3  C2D   C3D  O3D   115.66  3.000
 BA3  H3D   C3D  C4D   108.02  3.000
 BA3  C2D   C3D  C4D   100.97  3.000
 BA3  O3D   C3D  C4D   115.01  3.000
 BA3  H4    O3D  C3D   103.21  3.000
 BA3  H1    C2D  C1D   111.29  3.000
 BA3  H1    C2D  O2D   112.01  3.000
 BA3  C1D   C2D  O2D   111.34  3.000
 BA3  H1    C2D  C3D   112.85  3.000
 BA3  C1D   C2D  C3D    99.45  3.000
 BA3  O2D   C2D  C3D   109.28  3.000
 BA3  H2D   O2D  C2D   108.67  3.000
 BA3  H1D   C1D  N9G   106.70  3.000
 BA3  H1D   C1D  C2D   111.55  3.000
 BA3  N9G   C1D  C2D   111.68  3.000
 BA3  H1D   C1D  O4D   110.86  3.000
 BA3  N9G   C1D  O4D   108.98  3.000
 BA3  C2D   C1D  O4D   107.08  3.000
 BA3  C4G   N9G  C8G   106.27  3.000
 BA3  C4G   N9G  C1D   125.09  3.000
 BA3  C8G   N9G  C1D   128.61  3.000
 BA3  H8G   C8G  N7G   124.93  3.000
 BA3  H8G   C8G  N9G   121.80  3.000
 BA3  N7G   C8G  N9G   113.27  3.000
 BA3  C5G   N7G  C8G   104.43  3.000
 BA3  C4G   C5G  C6G   116.17  3.000
 BA3  C4G   C5G  N7G   110.72  3.000
 BA3  C6G   C5G  N7G   133.10  3.000
 BA3  N1G   C6G  N6G   119.24  3.000
 BA3  N1G   C6G  C5G   117.95  3.000
 BA3  N6G   C6G  C5G   122.81  3.000
 BA3  H6G2  N6G  H6G1  118.38  3.000
 BA3  H6G2  N6G  C6G   121.19  3.000
 BA3  H6G1  N6G  C6G   120.31  3.000
 BA3  C2G   N1G  C6G   119.21  3.000
 BA3  H5    C2G  N3G   116.14  3.000
 BA3  H5    C2G  N1G   115.39  3.000
 BA3  N3G   C2G  N1G   128.47  3.000
 BA3  C4G   N3G  C2G   111.56  3.000
 BA3  N3G   C4G  C5G   126.64  3.000
 BA3  N3G   C4G  N9G   128.06  3.000
 BA3  C5G   C4G  N9G   105.30  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
 BA3  CONST_01  C5A   N7A  C8A  N9A     0.00   0.0  0
 BA3  CONST_02  N7A   C5A  C4A  N9A     0.00   0.0  0
 BA3  CONST_03  C6A   C5A  C4A  N9A   180.00   0.0  0
 BA3  CONST_04  C2A   N3A  C4A  N9A   180.00   0.0  0
 BA3  CONST_05  C5A   C4A  N9A  C8A     0.00   0.0  0
 BA3  CONST_06  N3A   C4A  N9A  C8A   180.00   0.0  0
 BA3  CONST_07  C6A   C5A  N7A  C8A   180.00   0.0  0
 BA3  CONST_08  C4A   C5A  N7A  C8A     0.00   0.0  0
 BA3  CONST_09  C4A   N9A  C8A  N7A     0.00   0.0  0
 BA3  CONST_10  N1A   C6A  C5A  N7A   180.00   0.0  0
 BA3  CONST_11  N3A   C4A  C5A  N7A   180.00   0.0  0
 BA3  CONST_12  C2A   N1A  C6A  C5A     0.00   0.0  0
 BA3  CONST_13  C2A   N3A  C4A  C5A     0.00   0.0  0
 BA3  CONST_14  N3A   C4A  C5A  C6A     0.00   0.0  0
 BA3  CONST_15  N3A   C2A  N1A  C6A     0.00   0.0  0
 BA3  CONST_16  C4A   C5A  C6A  N1A     0.00   0.0  0
 BA3  CONST_17  C4A   N3A  C2A  N1A     0.00   0.0  0
 BA3  CONST_18  C5G   N7G  C8G  N9G     0.00   0.0  0
 BA3  CONST_19  N7G   C5G  C4G  N9G     0.00   0.0  0
 BA3  CONST_20  C6G   C5G  C4G  N9G   180.00   0.0  0
 BA3  CONST_21  C2G   N3G  C4G  N9G   180.00   0.0  0
 BA3  CONST_22  C5G   C4G  N9G  C8G     0.00   0.0  0
 BA3  CONST_23  N3G   C4G  N9G  C8G   180.00   0.0  0
 BA3  CONST_24  C6G   C5G  N7G  C8G   180.00   0.0  0
 BA3  CONST_25  C4G   C5G  N7G  C8G     0.00   0.0  0
 BA3  CONST_26  C4G   N9G  C8G  N7G     0.00   0.0  0
 BA3  CONST_27  N1G   C6G  C5G  N7G   180.00   0.0  0
 BA3  CONST_28  N3G   C4G  C5G  N7G   180.00   0.0  0
 BA3  CONST_29  C2G   N1G  C6G  C5G     0.00   0.0  0
 BA3  CONST_30  C2G   N3G  C4G  C5G     0.00   0.0  0
 BA3  CONST_31  N3G   C4G  C5G  C6G     0.00   0.0  0
 BA3  CONST_32  N3G   C2G  N1G  C6G     0.00   0.0  0
 BA3  CONST_33  C4G   C5G  C6G  N1G     0.00   0.0  0
 BA3  CONST_34  C4G   N3G  C2G  N1G     0.00   0.0  0
 BA3  CONST_35  C1B   N9A  C8A  N7A   180.00   0.0  0
 BA3  CONST_36  C1B   N9A  C4A  C5A   180.00   0.0  0
 BA3  CONST_37  C1B   N9A  C4A  N3A     0.00   0.0  0
 BA3  CONST_38  N7G   C8G  N9G  C1D   180.00   0.0  0
 BA3  CONST_39  C5G   C4G  N9G  C1D   180.00   0.0  0
 BA3  CONST_40  N3G   C4G  N9G  C1D     0.00   0.0  0
 BA3  CONST_41  N6A   C6A  C5A  N7A     0.00   0.0  0
 BA3  CONST_42  C4A   C5A  C6A  N6A   180.00   0.0  0
 BA3  CONST_43  C2A   N1A  C6A  N6A   180.00   0.0  0
 BA3  CONST_44  N6G   C6G  C5G  N7G     0.00   0.0  0
 BA3  CONST_45  C4G   C5G  C6G  N6G   180.00   0.0  0
 BA3  CONST_46  C2G   N1G  C6G  N6G   180.00   0.0  0
 BA3  CONST_47  H8A   C8A  N7A  C5A   180.00   0.0  0
 BA3  CONST_48  H2A   C2A  N1A  C6A   180.00   0.0  0
 BA3  CONST_49  H8G   C8G  N9G  C1D     0.00   0.0  0
 BA3  CONST_50  H5    C2G  N1G  C6G   180.00   0.0  0
 BA3  CONST_51  H6A1  N6A  C6A  C5A   180.00   0.0  0
 BA3  CONST_52  H6A2  N6A  C6A  C5A     0.00   0.0  0
 BA3  CONST_53  H6G1  N6G  C6G  C5G   180.00   0.0  0
 BA3  CONST_54  H6G2  N6G  C6G  C5G     0.00   0.0  0
 BA3  Var_01    C4D   C5D  O5D  PG   -104.32  30.0  3
 BA3  Var_02    O1E   PE   O5B  C5B    47.70  30.0  3
 BA3  Var_03    O1F   PF   O3E  PE    165.69  30.0  3
 BA3  Var_04    O1G   PG   O3F  PF     51.22  30.0  3
 BA3  Var_05    H5B1  C5B  O5B  PE     -6.07  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
 BA3  chir_01  C4B  C5B  O4B  C3B  negativ
 BA3  chir_02  C3B  O3B  C4B  C2B  positiv
 BA3  chir_03  C2B  O2B  C3B  C1B  positiv
 BA3  chir_04  C1B  O4B  N9A  C2B  negativ
 BA3  chir_07  C4D  C5D  O4D  C3D  negativ
 BA3  chir_08  C3D  O3D  C4D  C2D  positiv
 BA3  chir_09  C2D  O2D  C3D  C1D  positiv
 BA3  chir_10  C1D  O4D  N9G  C2D  negativ

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
 BA3  plan-1  C6A   0.020
 BA3  plan-1  N6A   0.020
 BA3  plan-1  H6A1  0.020
 BA3  plan-1  H6A2  0.020
 BA3  plan-2  N9A   0.020
 BA3  plan-2  C8A   0.020
 BA3  plan-2  N7A   0.020
 BA3  plan-2  C5A   0.020
 BA3  plan-2  C6A   0.020
 BA3  plan-2  N6A   0.020
 BA3  plan-2  N1A   0.020
 BA3  plan-2  C2A   0.020
 BA3  plan-2  N3A   0.020
 BA3  plan-2  C4A   0.020
 BA3  plan-2  C1B   0.020
 BA3  plan-2  H8A   0.020
 BA3  plan-2  H2A   0.020
 BA3  plan-3  C1D   0.020
 BA3  plan-3  N9G   0.020
 BA3  plan-3  C8G   0.020
 BA3  plan-3  N7G   0.020
 BA3  plan-3  C5G   0.020
 BA3  plan-3  C6G   0.020
 BA3  plan-3  N6G   0.020
 BA3  plan-3  N1G   0.020
 BA3  plan-3  C2G   0.020
 BA3  plan-3  N3G   0.020
 BA3  plan-3  C4G   0.020
 BA3  plan-3  H8G   0.020
 BA3  plan-3  H5    0.020
 BA3  plan-4  C6G   0.020
 BA3  plan-4  N6G   0.020
 BA3  plan-4  H6G1  0.020
 BA3  plan-4  H6G2  0.020

