# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Sep 23 17:37:00 2022
#   Inital geometry file: a 168 line input string
#   Ligand name: [(2~{R},3~{R},4~{R},5~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2,4-bis(oxidanyl)oxolan-3-yl] benzoate
#   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)OC[C@H]4O[C@@H](O)[C@H](OC(=O)c5ccccc5)[C@@H]4O)[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
 BA7  BA7  "[(2R,3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2,4-bis(oxidanyl)oxolan-3-yl] benzoate"  ligand  71  44  .  2022-09-16  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BA7
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
 BA7  C1   C  CR6   0  -0.095  -2.0564  7.4098   0.9431
 BA7  C1'  C  CH1   0   0.194  -4.0204  4.9485  14.2577
 BA7  C10  C  CR16  0  -0.239  -2.7243  7.6241  -1.3628
 BA7  C11  C  CR16  0  -0.254  -1.7298  7.4697  -0.4109
 BA7  C1D  C  CH1   0   0.253  -1.0005  7.7964   5.4700
 BA7  C2   C  CR16  0   0.046  -5.2964  2.7118  17.7476
 BA7  C2'  C  CH1   0  -0.035  -4.0322  6.4606  13.9937
 BA7  C2D  C  CH1   0  -0.080  -0.4908  7.0468   4.2477
 BA7  C3   C  CR16  0  -0.269  -3.3925  7.4995   1.3326
 BA7  C3'  C  CH1   0  -0.027  -4.1529  6.4897  12.4715
 BA7  C3D  C  CH1   0  -0.011  -0.6877  5.5997   4.6970
 BA7  C4   C  CR56  0   0.491  -3.8866  3.8350  16.4961
 BA7  C4'  C  CH1   0  -0.035  -3.2729  5.3059  12.0837
 BA7  C4D  C  CH1   0   0.008  -1.9949  5.7031   5.5118
 BA7  C5   C  CR56  0  -0.010  -2.8544  3.6681  17.4046
 BA7  C5'  C  CH2   0  -0.206  -1.8065  5.6612  11.9046
 BA7  C5D  C  CH2   0  -0.207  -2.0722  4.8115   6.7334
 BA7  C6   C  CR6   0   0.460  -3.1598  2.9393  18.5689
 BA7  C6D  C  C     0   0.612  -0.9540  7.2390   1.9233
 BA7  C7   C  CR16  0  -0.238  -4.3851  7.6500   0.3763
 BA7  C8   C  CR15  0   0.108  -2.0367  4.7796  15.8076
 BA7  C9   C  CR16  0  -0.243  -4.0539  7.7140  -0.9708
 BA7  N1   N  N     0  -0.471  -4.4061  2.4724  18.7064
 BA7  N3   N  N     0  -0.455  -5.1299  3.3779  16.6183
 BA7  N6   N  NH2   0  -0.816  -2.2633  2.7005  19.5267
 BA7  N7   N  N     0  -0.445  -1.7053  4.2656  16.9529
 BA7  N9   N  NR5   0  -0.544  -3.3478  4.5606  15.4703
 BA7  O1A  O  O     0  -0.670  -0.4850  8.0026   9.1362
 BA7  O1B  O  O     0  -0.656   0.9687  3.7653   7.8448
 BA7  O1D  O  OH1   0  -0.684   0.0317  7.7780   6.3916
 BA7  O2'  O  OH1   0  -0.652  -5.0872  7.1364  14.6016
 BA7  O2A  O  OH1   0  -0.718   0.6802  7.1713  11.3230
 BA7  O2B  O  OH1   0  -0.724  -1.0817  3.4987   9.4243
 BA7  O2D  O  O2    0  -0.476  -1.3859  7.3241   3.1775
 BA7  O3A  O  O2    0  -0.690   0.4101  5.5708   9.5633
 BA7  O3D  O  OH1   0  -0.652  -0.7789  4.7350   3.6037
 BA7  O4'  O  O2    0  -0.488  -3.3640  4.3729  13.1582
 BA7  O4D  O  O2    0  -0.498  -2.1325  7.0662   5.8794
 BA7  O5'  O  O2    0  -0.583  -1.7012  6.4364  10.7033
 BA7  O5D  O  O2    0  -0.591  -1.1649  5.3022   7.7266
 BA7  O6D  O  O     0  -0.434   0.1978  7.0656   1.6147
 BA7  PA   P  P     0   1.526  -0.3078  6.9109  10.1110
 BA7  PB   P  P     0   1.493  -0.1381  4.4302   8.5450
 BA7  H1   H  HCH1  0   0.262  -5.0463  4.5773  14.3477
 BA7  H2   H  HCR6  0   0.263  -2.4626  7.6739  -2.4115
 BA7  H3   H  HCR6  0   0.263  -0.6961  7.3991  -0.7222
 BA7  H4   H  HCH1  0   0.230  -1.3436  8.8145   5.2492
 BA7  H6   H  HCH1  0   0.249  -3.0622  6.8912  14.2774
 BA7  H7   H  HCH1  0   0.287   0.5361  7.2990   3.9833
 BA7  H8   H  HCR6  0   0.265  -3.6690  7.4506   2.3767
 BA7  H9   H  HCH1  0   0.261  -3.7824  7.4332  12.0524
 BA7  H10  H  HCH1  0   0.250   0.1530  5.3311   5.3462
 BA7  H11  H  HCH1  0   0.272  -3.6395  4.8312  11.1684
 BA7  H12  H  HCH1  0   0.253  -2.8324  5.4191   4.8625
 BA7  H13  H  HCH2  0   0.266  -1.2185  4.7445  11.8312
 BA7  H14  H  HCH2  0   0.258  -1.4304  6.2404  12.7508
 BA7  H15  H  HCH2  0   0.271  -3.0730  4.8324   7.1660
 BA7  H16  H  HCH2  0   0.255  -1.8507  3.7794   6.4469
 BA7  H17  H  HCR6  0   0.264  -5.4200  7.7180   0.6845
 BA7  H18  H  HCR5  0   0.303  -1.3657  5.3272  15.1623
 BA7  H19  H  HCR6  0   0.266  -4.8312  7.8340  -1.7143
 BA7  H20  H  HNH2  0   0.403  -2.5174  2.1636  20.3380
 BA7  H21  H  HNH2  0   0.411  -1.3169  3.0288  19.4477
 BA7  H22  H  HOH1  0   0.466  -0.2899  7.9764   7.2885
 BA7  H23  H  HOH1  0   0.466  -4.8990  7.2412  15.5398
 BA7  H24  H  HOH1  0   0.511   0.6794  8.0786  11.6613
 BA7  H25  H  HOH1  0   0.506  -0.6597  2.6940   9.7588
 BA7  H27  H  HOH1  0   0.463  -0.6144  3.8359   3.9036
 BA7  O3'  O  OH1   0  -0.661  -5.4614  6.2092  12.0494
 BA7  H5   H  HCR6  0   0.250  -6.2874  2.3054  17.9202
 BA7  H26  H  HOH1  0   0.455  -6.0520  6.8803  12.4084

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
 BA7  C9   C7   aromatic  1.389  0.020  1.389
 BA7  C9   C10  aromatic  1.389  0.020  1.389
 BA7  C7   C3   aromatic  1.387  0.020  1.387
 BA7  C10  C11  aromatic  1.385  0.020  1.385
 BA7  C3   C1   aromatic  1.395  0.020  1.395
 BA7  C11  C1   aromatic  1.394  0.020  1.394
 BA7  C1   C6D  single    1.485  0.020  1.485
 BA7  C6D  O2D  single    1.329  0.020  1.329
 BA7  C6D  O6D  double    1.205  0.020  1.205
 BA7  O2D  C2D  single    1.422  0.020  1.422
 BA7  O3D  C3D  single    1.397  0.020  1.397
 BA7  C2D  C1D  single    1.522  0.020  1.522
 BA7  C2D  C3D  single    1.528  0.020  1.528
 BA7  C1D  O1D  single    1.384  0.020  1.384
 BA7  C1D  O4D  single    1.408  0.020  1.408
 BA7  C3D  C4D  single    1.544  0.020  1.544
 BA7  C4D  O4D  single    1.419  0.020  1.419
 BA7  C4D  C5D  single    1.514  0.020  1.514
 BA7  C5D  O5D  single    1.432  0.020  1.432
 BA7  O5D  PB   single    1.576  0.020  1.576
 BA7  O1B  PB   double    1.469  0.020  1.469
 BA7  PB   O2B  single    1.591  0.020  1.591
 BA7  PB   O3A  single    1.624  0.020  1.624
 BA7  O3A  PA   single    1.616  0.020  1.616
 BA7  O1A  PA   double    1.474  0.020  1.474
 BA7  PA   O2A  single    1.585  0.020  1.585
 BA7  PA   O5'  single    1.587  0.020  1.587
 BA7  O5'  C5'  single    1.434  0.020  1.434
 BA7  C5'  C4'  single    1.519  0.020  1.519
 BA7  C4'  O4'  single    1.426  0.020  1.426
 BA7  C4'  C3'  single    1.525  0.020  1.525
 BA7  O4'  C1'  single    1.404  0.020  1.404
 BA7  C3'  O3'  single    1.403  0.020  1.403
 BA7  C3'  C2'  single    1.527  0.020  1.527
 BA7  C1'  C2'  single    1.535  0.020  1.535
 BA7  C1'  N9   single    1.440  0.020  1.440
 BA7  C2'  O2'  single    1.393  0.020  1.393
 BA7  C8   N9   aromatic  1.371  0.020  1.371
 BA7  C8   N7   aromatic  1.298  0.020  1.298
 BA7  N9   C4   aromatic  1.367  0.020  1.367
 BA7  N7   C5   aromatic  1.372  0.020  1.372
 BA7  C4   N3   aromatic  1.330  0.020  1.330
 BA7  C4   C5   aromatic  1.385  0.020  1.385
 BA7  N3   C2   aromatic  1.322  0.020  1.322
 BA7  C5   C6   aromatic  1.407  0.020  1.407
 BA7  C2   N1   aromatic  1.330  0.020  1.330
 BA7  C6   N1   aromatic  1.338  0.020  1.338
 BA7  C6   N6   single    1.333  0.020  1.333
 BA7  C1'  H1   single    0.970  0.020  1.090
 BA7  C10  H2   single    0.930  0.020  1.080
 BA7  C11  H3   single    0.930  0.020  1.080
 BA7  C1D  H4   single    0.970  0.020  1.090
 BA7  C2   H5   single    0.930  0.020  1.080
 BA7  C2'  H6   single    0.970  0.020  1.090
 BA7  C2D  H7   single    0.970  0.020  1.090
 BA7  C3   H8   single    0.930  0.020  1.080
 BA7  C3'  H9   single    0.970  0.020  1.090
 BA7  C3D  H10  single    0.970  0.020  1.090
 BA7  C4'  H11  single    0.970  0.020  1.090
 BA7  C4D  H12  single    0.970  0.020  1.090
 BA7  C5'  H13  single    0.970  0.020  1.090
 BA7  C5'  H14  single    0.970  0.020  1.090
 BA7  C5D  H15  single    0.970  0.020  1.090
 BA7  C5D  H16  single    0.970  0.020  1.090
 BA7  C7   H17  single    0.930  0.020  1.080
 BA7  C8   H18  single    0.930  0.020  1.080
 BA7  C9   H19  single    0.930  0.020  1.080
 BA7  N6   H20  single    0.860  0.020  1.020
 BA7  N6   H21  single    0.860  0.020  1.020
 BA7  O1D  H22  single    0.850  0.020  0.980
 BA7  O2'  H23  single    0.850  0.020  0.980
 BA7  O2A  H24  single    0.850  0.020  0.980
 BA7  O2B  H25  single    0.850  0.020  0.980
 BA7  O3'  H26  single    0.850  0.020  0.980
 BA7  O3D  H27  single    0.850  0.020  0.980

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
 BA7  C6D  C1   C3   122.29  3.000
 BA7  C6D  C1   C11  118.17  3.000
 BA7  C3   C1   C11  119.53  3.000
 BA7  H1   C1'  O4'  111.32  3.000
 BA7  H1   C1'  N9   106.09  3.000
 BA7  O4'  C1'  N9   109.31  3.000
 BA7  H1   C1'  C2'  109.94  3.000
 BA7  N9   C1'  C2'  114.44  3.000
 BA7  O4'  C1'  C2'  105.82  3.000
 BA7  H2   C10  C9   120.14  3.000
 BA7  H2   C10  C11  119.83  3.000
 BA7  C9   C10  C11  120.03  3.000
 BA7  H3   C11  C10  119.70  3.000
 BA7  H3   C11  C1   120.03  3.000
 BA7  C10  C11  C1   120.27  3.000
 BA7  H4   C1D  O4D  106.76  3.000
 BA7  H4   C1D  O1D  112.32  3.000
 BA7  O4D  C1D  O1D  113.52  3.000
 BA7  H4   C1D  C2D  113.60  3.000
 BA7  O4D  C1D  C2D  104.33  3.000
 BA7  O1D  C1D  C2D  106.18  3.000
 BA7  H5   C2   N3   116.10  3.000
 BA7  H5   C2   N1   115.42  3.000
 BA7  N3   C2   N1   128.48  3.000
 BA7  H6   C2'  O2'  111.47  3.000
 BA7  H6   C2'  C3'  108.64  3.000
 BA7  O2'  C2'  C3'  111.46  3.000
 BA7  H6   C2'  C1'  109.57  3.000
 BA7  O2'  C2'  C1'  114.13  3.000
 BA7  C3'  C2'  C1'  101.00  3.000
 BA7  H7   C2D  O2D  111.43  3.000
 BA7  H7   C2D  C3D  114.32  3.000
 BA7  O2D  C2D  C3D  108.95  3.000
 BA7  H7   C2D  C1D  113.36  3.000
 BA7  C3D  C2D  C1D  100.78  3.000
 BA7  O2D  C2D  C1D  107.31  3.000
 BA7  H8   C3   C7   119.20  3.000
 BA7  H8   C3   C1   120.79  3.000
 BA7  C7   C3   C1   120.01  3.000
 BA7  H9   C3'  O3'  111.83  3.000
 BA7  H9   C3'  C4'  112.06  3.000
 BA7  O3'  C3'  C4'  107.84  3.000
 BA7  H9   C3'  C2'  111.75  3.000
 BA7  O3'  C3'  C2'  111.70  3.000
 BA7  C4'  C3'  C2'  101.13  3.000
 BA7  H10  C3D  O3D  111.23  3.000
 BA7  H10  C3D  C4D  110.69  3.000
 BA7  O3D  C3D  C4D  113.53  3.000
 BA7  H10  C3D  C2D  107.91  3.000
 BA7  C4D  C3D  C2D  101.59  3.000
 BA7  O3D  C3D  C2D  111.38  3.000
 BA7  N9   C4   N3   128.29  3.000
 BA7  N3   C4   C5   126.50  3.000
 BA7  N9   C4   C5   105.22  3.000
 BA7  H11  C4'  O4'  108.97  3.000
 BA7  H11  C4'  C5'  109.04  3.000
 BA7  O4'  C4'  C5'  107.66  3.000
 BA7  H11  C4'  C3'  110.86  3.000
 BA7  O4'  C4'  C3'  106.22  3.000
 BA7  C5'  C4'  C3'  113.91  3.000
 BA7  H12  C4D  O4D  109.15  3.000
 BA7  H12  C4D  C5D  106.62  3.000
 BA7  O4D  C4D  C5D  110.60  3.000
 BA7  H12  C4D  C3D  108.46  3.000
 BA7  C5D  C4D  C3D  115.44  3.000
 BA7  O4D  C4D  C3D  106.45  3.000
 BA7  N7   C5   C6   132.83  3.000
 BA7  C6   C5   C4   116.32  3.000
 BA7  N7   C5   C4   110.84  3.000
 BA7  H14  C5'  H13  108.17  3.000
 BA7  H14  C5'  O5'  109.70  3.000
 BA7  H13  C5'  O5'  110.99  3.000
 BA7  H14  C5'  C4'  111.41  3.000
 BA7  H13  C5'  C4'  109.36  3.000
 BA7  O5'  C5'  C4'  107.22  3.000
 BA7  H16  C5D  H15  107.93  3.000
 BA7  H16  C5D  O5D  112.13  3.000
 BA7  H15  C5D  O5D  107.45  3.000
 BA7  H16  C5D  C4D  109.51  3.000
 BA7  H15  C5D  C4D  110.83  3.000
 BA7  O5D  C5D  C4D  108.99  3.000
 BA7  N6   C6   N1   119.34  3.000
 BA7  N6   C6   C5   122.77  3.000
 BA7  N1   C6   C5   117.90  3.000
 BA7  O6D  C6D  O2D  124.16  3.000
 BA7  O6D  C6D  C1   123.85  3.000
 BA7  O2D  C6D  C1   111.98  3.000
 BA7  H17  C7   C9   120.10  3.000
 BA7  H17  C7   C3   119.68  3.000
 BA7  C9   C7   C3   120.22  3.000
 BA7  H18  C8   N9   121.87  3.000
 BA7  H18  C8   N7   124.69  3.000
 BA7  N9   C8   N7   113.44  3.000
 BA7  H19  C9   C7   120.01  3.000
 BA7  H19  C9   C10  120.05  3.000
 BA7  C7   C9   C10  119.94  3.000
 BA7  C6   N1   C2   119.12  3.000
 BA7  C4   N3   C2   111.68  3.000
 BA7  H21  N6   H20  118.41  3.000
 BA7  H21  N6   C6   121.21  3.000
 BA7  H20  N6   C6   120.35  3.000
 BA7  C8   N7   C5   104.42  3.000
 BA7  C8   N9   C4   106.08  3.000
 BA7  C4   N9   C1'  126.21  3.000
 BA7  C8   N9   C1'  127.64  3.000
 BA7  H22  O1D  C1D  111.38  3.000
 BA7  H23  O2'  C2'  109.28  3.000
 BA7  H24  O2A  PA   114.87  3.000
 BA7  H25  O2B  PB   114.77  3.000
 BA7  C6D  O2D  C2D  119.53  3.000
 BA7  PB   O3A  PA   130.16  3.000
 BA7  H27  O3D  C3D  108.87  3.000
 BA7  C4'  O4'  C1'  110.60  3.000
 BA7  C4D  O4D  C1D  110.18  3.000
 BA7  PA   O5'  C5'  122.62  3.000
 BA7  PB   O5D  C5D  125.69  3.000
 BA7  O5'  PA   O3A  105.59  3.000
 BA7  O5'  PA   O2A  108.12  3.000
 BA7  O3A  PA   O2A   96.81  3.000
 BA7  O5'  PA   O1A  111.26  3.000
 BA7  O2A  PA   O1A  117.31  3.000
 BA7  O3A  PA   O1A  116.33  3.000
 BA7  O5D  PB   O3A   99.02  3.000
 BA7  O3A  PB   O2B  105.35  3.000
 BA7  O5D  PB   O2B  102.97  3.000
 BA7  O3A  PB   O1B  111.25  3.000
 BA7  O2B  PB   O1B  116.45  3.000
 BA7  O5D  PB   O1B  119.59  3.000
 BA7  H26  O3'  C3'  108.69  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
 BA7  CONST_01  C9   C7   C3   C1      0.00   0.0  0
 BA7  CONST_02  C9   C10  C11  C1      0.00   0.0  0
 BA7  CONST_03  C3   C7   C9   C10     0.00   0.0  0
 BA7  CONST_04  C3   C1   C11  C10     0.00   0.0  0
 BA7  CONST_05  C7   C9   C10  C11     0.00   0.0  0
 BA7  CONST_06  C7   C3   C1   C11     0.00   0.0  0
 BA7  CONST_07  N9   C4   N3   C2    180.00   0.0  0
 BA7  CONST_08  C5   C4   N3   C2      0.00   0.0  0
 BA7  CONST_09  C5   C6   N1   C2      0.00   0.0  0
 BA7  CONST_10  N7   C8   N9   C4      0.00   0.0  0
 BA7  CONST_11  N1   C2   N3   C4      0.00   0.0  0
 BA7  CONST_12  C8   N7   C5   C4      0.00   0.0  0
 BA7  CONST_13  N1   C6   C5   C4      0.00   0.0  0
 BA7  CONST_14  N9   C8   N7   C5      0.00   0.0  0
 BA7  CONST_15  C8   N9   C4   C5      0.00   0.0  0
 BA7  CONST_16  C8   N7   C5   C6    180.00   0.0  0
 BA7  CONST_17  N9   C4   C5   C6    180.00   0.0  0
 BA7  CONST_18  N3   C4   C5   C6      0.00   0.0  0
 BA7  CONST_19  N3   C2   N1   C6      0.00   0.0  0
 BA7  CONST_20  N3   C4   N9   C8    180.00   0.0  0
 BA7  CONST_21  N7   C5   C6   N1    180.00   0.0  0
 BA7  CONST_22  N7   C5   C4   N3    180.00   0.0  0
 BA7  CONST_23  N9   C4   C5   N7      0.00   0.0  0
 BA7  CONST_24  N7   C8   N9   C1'   180.00   0.0  0
 BA7  CONST_25  N3   C4   N9   C1'     0.00   0.0  0
 BA7  CONST_26  C5   C4   N9   C1'   180.00   0.0  0
 BA7  CONST_27  C6D  C1   C11  C10   180.00   0.0  0
 BA7  CONST_28  N6   C6   N1   C2    180.00   0.0  0
 BA7  CONST_29  N6   C6   C5   C4    180.00   0.0  0
 BA7  CONST_30  C7   C3   C1   C6D   180.00   0.0  0
 BA7  CONST_31  N7   C5   C6   N6      0.00   0.0  0
 BA7  CONST_32  H17  C7   C3   C1    180.00   0.0  0
 BA7  CONST_33  H2   C10  C11  C1    180.00   0.0  0
 BA7  CONST_34  H18  C8   N9   C1'     0.00   0.0  0
 BA7  CONST_35  H17  C7   C9   C10   180.00   0.0  0
 BA7  CONST_36  H19  C9   C10  C11   180.00   0.0  0
 BA7  CONST_37  H8   C3   C1   C11   180.00   0.0  0
 BA7  CONST_38  H19  C9   C7   C3    180.00   0.0  0
 BA7  CONST_39  H3   C11  C1   C3    180.00   0.0  0
 BA7  CONST_40  H18  C8   N9   C4    180.00   0.0  0
 BA7  CONST_41  H5   C2   N3   C4    180.00   0.0  0
 BA7  CONST_42  H18  C8   N7   C5    180.00   0.0  0
 BA7  CONST_43  H5   C2   N1   C6    180.00   0.0  0
 BA7  CONST_44  H2   C10  C9   C7    180.00   0.0  0
 BA7  CONST_45  H8   C3   C7   C9    180.00   0.0  0
 BA7  CONST_46  H3   C11  C10  C9    180.00   0.0  0
 BA7  CONST_47  H20  N6   C6   C5    180.00   0.0  0
 BA7  CONST_48  H21  N6   C6   C5      0.00   0.0  0
 BA7  CONST_49  H20  N6   C6   N1      0.00   0.0  0
 BA7  CONST_50  H21  N6   C6   N1    180.00   0.0  0
 BA7  Var_01    C2D  O2D  C6D  C1    173.51  30.0  3
 BA7  Var_02    O2D  C6D  C1   C11   174.06  30.0  2
 BA7  Var_03    O6D  C6D  C1   C11    -4.82  30.0  2
 BA7  Var_04    O2D  C6D  C1   C3     -6.48  30.0  2
 BA7  Var_05    O6D  C6D  C1   C3    174.65  30.0  2
 BA7  Var_06    O6D  C6D  O2D  C2D    -7.62  30.0  1
 BA7  Var_07    PA   O5'  C5'  C4'  -175.34  30.0  1
 BA7  Var_08    PB   O5D  C5D  C4D  -132.76  30.0  3
 BA7  Var_09    O3A  PA   O5'  C5'    70.06  30.0  1
 BA7  Var_10    O1A  PA   O5'  C5'  -162.88  30.0  1
 BA7  Var_11    O2A  PA   O5'  C5'   -32.69  30.0  1
 BA7  Var_12    O1B  PB   O5D  C5D    65.19  30.0  3
 BA7  Var_13    O2B  PB   O5D  C5D   -65.83  30.0  3
 BA7  Var_14    O3A  PB   O5D  C5D  -174.00  30.0  3
 BA7  Var_15    PB   O3A  PA   O1A   -71.18  30.0  1
 BA7  Var_16    PA   O3A  PB   O1B   153.60  30.0  3
 BA7  Var_17    PB   O3A  PA   O2A   163.76  30.0  1
 BA7  Var_18    PA   O3A  PB   O2B   -79.36  30.0  3
 BA7  Var_19    PB   O3A  PA   O5'    52.75  30.0  1
 BA7  Var_20    PA   O3A  PB   O5D    26.86  30.0  3
 BA7  Var_21    H13  C5'  O5'  PA    -55.96  30.0  3
 BA7  Var_22    H14  C5'  O5'  PA     63.52  30.0  3
 BA7  Var_23    H15  C5D  O5D  PB    107.08  30.0  1
 BA7  Var_24    H16  C5D  O5D  PB    -11.35  30.0  1

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
 BA7  chir_01  C1'  O4'  C2'  N9   positiv
 BA7  chir_02  C1D  C2D  O1D  O4D  positiv
 BA7  chir_03  C2'  C3'  C1'  O2'  positiv
 BA7  chir_04  C2D  O2D  C1D  C3D  negativ
 BA7  chir_05  C3'  C4'  O3'  C2'  negativ
 BA7  chir_06  C3D  O3D  C2D  C4D  negativ
 BA7  chir_07  C4'  C5'  O4'  C3'  negativ
 BA7  chir_08  C4D  C3D  O4D  C5D  positiv
 BA7  chir_09  PA   O1A  O2A  O5'  both
 BA7  chir_10  PB   O2B  O1B  O5D  both

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
 BA7  plan-1  C6   0.020
 BA7  plan-1  N6   0.020
 BA7  plan-1  H20  0.020
 BA7  plan-1  H21  0.020
 BA7  plan-2  C1   0.020
 BA7  plan-2  C10  0.020
 BA7  plan-2  C11  0.020
 BA7  plan-2  C3   0.020
 BA7  plan-2  C6D  0.020
 BA7  plan-2  C7   0.020
 BA7  plan-2  C9   0.020
 BA7  plan-2  H2   0.020
 BA7  plan-2  H3   0.020
 BA7  plan-2  H8   0.020
 BA7  plan-2  H17  0.020
 BA7  plan-2  H19  0.020
 BA7  plan-3  C1'  0.020
 BA7  plan-3  C2   0.020
 BA7  plan-3  C4   0.020
 BA7  plan-3  C5   0.020
 BA7  plan-3  C6   0.020
 BA7  plan-3  C8   0.020
 BA7  plan-3  N1   0.020
 BA7  plan-3  N3   0.020
 BA7  plan-3  N6   0.020
 BA7  plan-3  N7   0.020
 BA7  plan-3  N9   0.020
 BA7  plan-3  H18  0.020
 BA7  plan-3  H5   0.020
 BA7  plan-4  C1   0.020
 BA7  plan-4  C6D  0.020
 BA7  plan-4  O2D  0.020
 BA7  plan-4  O6D  0.020

