# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  8 08:31:07 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  69  44  .  2022-09-16  2022-09-22
;
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  -0.010   0.3913   5.4271   3.2975
 BA7  C1'  C  CR15   0   0.102  -2.9554   5.3083  14.3680
 BA7  C10  C  CR16   0  -0.242   1.5036   4.0802   1.6374
 BA7  C11  C  CR16   0  -0.253   1.1319   4.2971   2.9544
 BA7  C1D  C  CR15   0   0.285  -1.4137   8.5075   6.2766
 BA7  C2   C  CR16   0   0.021  -0.8226   2.4598  16.8527
 BA7  C2'  C  CR15   0   0.030  -2.5314   6.5640  13.5952
 BA7  C2D  C  CR15   0  -0.071  -1.2695   6.9871   6.1853
 BA7  C3   C  CR16   0  -0.288   0.0273   6.3379   2.3058
 BA7  C3'  C  CR15   0  -0.056  -3.8329   7.3579  13.5961
 BA7  C3D  C  CR15   0  -0.026  -2.7257   6.5573   6.2510
 BA7  C4   C  CR56   0   0.438  -1.5610   3.3152  14.9709
 BA7  C4'  C  CR15   0   0.036  -4.8601   6.2468  13.4077
 BA7  C4D  C  CR15   0  -0.005  -3.3631   7.6222   5.3551
 BA7  C5   C  CR56   0  -0.004  -0.9902   2.3014  14.2186
 BA7  C5'  C  CH2    0  -0.212  -5.1712   5.8940  11.9564
 BA7  C5D  C  CH2    0  -0.186  -4.8633   7.7995   5.4852
 BA7  C6   C  CR6    0   0.339  -0.2844   1.3152  14.9316
 BA7  C6D  C  C      0   0.573  -0.0008   5.6048   4.7191
 BA7  C7   C  CR16   0  -0.210   0.4017   6.1173   0.9893
 BA7  C8   C  CR15   0   0.080  -1.9561   3.5683  12.8344
 BA7  C9   C  CR16   0  -0.290   1.1386   4.9897   0.6528
 BA7  N1   N  N      0  -0.459  -0.2219   1.4298  16.2631
 BA7  N3   N  N      0  -0.321  -1.5075   3.4428  16.2942
 BA7  N6   N  NH2    0  -0.761   0.3183   0.2848  14.3359
 BA7  N7   N  N      0  -0.365  -1.2506   2.4792  12.8839
 BA7  N9   N  NR5    0  -0.436  -2.1786   4.1319  14.0646
 BA7  O1A  O  O      0  -0.751  -6.0436   8.8497   9.6859
 BA7  O1B  O  O      0  -0.863  -5.5209   5.2305   6.7495
 BA7  O1D  O  OH1    0  -0.666  -1.3974   8.8551   7.6207
 BA7  O2'  O  OH1    0  -0.668  -1.4937   7.2751  14.1967
 BA7  O2A  O  OP    -1  -0.772  -3.6917   7.8405  10.2144
 BA7  O2B  O  OP    -1  -0.845  -7.5206   6.6827   7.5376
 BA7  O2D  O  O2     0  -0.466  -0.7370   6.6953   4.8953
 BA7  O3A  O  O2     0  -0.609  -5.3665   6.4591   8.9300
 BA7  O3D  O  OH1    0  -0.583  -2.9695   5.2516   5.8548
 BA7  O4'  O  O      0  -0.486  -4.3008   5.0879  14.0388
 BA7  O4D  O  O      0  -0.494  -2.6517   8.8131   5.6715
 BA7  O5'  O  O2     0  -0.644  -5.8382   6.9680  11.3290
 BA7  O5D  O  O2     0  -0.637  -5.3200   7.7938   6.8205
 BA7  O6D  O  O      0  -0.434   0.3038   4.8422   5.6009
 BA7  PA   P  P      0   1.327  -5.1677   7.6899  10.0153
 BA7  PB   P  P      0   1.331  -6.0492   6.4607   7.4506
 BA7  H1   H  HCR5   0   0.235  -2.8344   5.4777  15.4428
 BA7  H2   H  HCR6   0   0.273   2.0754   3.1994   1.3776
 BA7  H3   H  HCR6   0   0.275   1.4126   3.5824   3.7161
 BA7  H4   H  HCR5   0   0.217  -0.6225   9.0293   5.7243
 BA7  H6   H  HCR5   0   0.216  -2.2907   6.3046  12.5557
 BA7  H7   H  HCR5   0   0.272  -0.6365   6.5791   6.9735
 BA7  H8   H  HCR6   0   0.262  -0.5520   7.2171   2.5501
 BA7  H9   H  HCR5   0   0.230  -3.8561   8.0872  12.7811
 BA7  H10  H  HCR5   0   0.207  -3.0370   6.7345   7.2905
 BA7  H11  H  HCR5   0   0.255  -5.7912   6.5072  13.9208
 BA7  H12  H  HCR5   0   0.200  -3.1822   7.3599   4.3025
 BA7  H13  H  HCH2   0   0.237  -5.8204   5.0133  11.9443
 BA7  H14  H  HCH2   0   0.224  -4.2505   5.6170  11.4347
 BA7  H15  H  HCH2   0   0.226  -5.1495   8.7545   5.0350
 BA7  H16  H  HCH2   0   0.218  -5.3420   7.0215   4.8851
 BA7  H17  H  HCR6   0   0.265   0.1137   6.8266   0.2245
 BA7  H18  H  HCR5   0   0.316  -2.3484   4.0068  11.9287
 BA7  H19  H  HCR6   0   0.277   1.4268   4.8192  -0.3763
 BA7  H20  H  HNH2   0   0.359   0.7835  -0.4173  14.8849
 BA7  H21  H  HNH2   0   0.383   0.2618   0.1529  13.3414
 BA7  H22  H  HOH1   0   0.462  -1.3972   9.8151   7.7003
 BA7  H23  H  HOH1   0   0.456  -0.6562   6.8488  13.9890
 BA7  H27  H  HOH1   0   0.455  -3.8972   5.0740   6.1462
 BA7  O3'  O  OH1    0  -0.657  -4.0678   7.9576  14.8472
 BA7  H5   H  HCR6   0   0.245  -0.7344   2.4931  17.9336
 BA7  H26  H  HOH1   0   0.449  -3.3519   8.5759  15.0280

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  1.388  0.020  1.388
 BA7  C9   C10  aromatic  1.389  0.020  1.389
 BA7  C7   C3   aromatic  1.386  0.020  1.386
 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    1.328  0.020  1.328
 BA7  C6D  O6D  double    1.205  0.020  1.205
 BA7  O2D  C2D  single    1.426  0.020  1.426
 BA7  O3D  C3D  single    1.386  0.020  1.386
 BA7  C2D  C1D  single    1.530  0.020  1.530
 BA7  C2D  C3D  single    1.520  0.020  1.520
 BA7  C1D  O1D  single    1.388  0.020  1.388
 BA7  C1D  O4D  single    1.411  0.020  1.411
 BA7  C3D  C4D  single    1.531  0.020  1.531
 BA7  C4D  O4D  single    1.423  0.020  1.423
 BA7  C4D  C5D  single    1.516  0.020  1.516
 BA7  C5D  O5D  single    1.411  0.020  1.411
 BA7  O5D  PB   single    1.645  0.020  1.645
 BA7  O1B  PB   deloc     1.511  0.020  1.511
 BA7  PB   O2B  deloc     1.491  0.020  1.491
 BA7  PB   O3A  single    1.629  0.020  1.629
 BA7  O3A  PA   single    1.653  0.020  1.653
 BA7  O1A  PA   deloc     1.490  0.020  1.490
 BA7  PA   O2A  deloc     1.497  0.020  1.497
 BA7  PA   O5'  single    1.642  0.020  1.642
 BA7  O5'  C5'  single    1.411  0.020  1.411
 BA7  C5'  C4'  single    1.526  0.020  1.526
 BA7  C4'  O4'  single    1.433  0.020  1.433
 BA7  C4'  C3'  single    1.525  0.020  1.525
 BA7  O4'  C1'  single    1.402  0.020  1.402
 BA7  C3'  O3'  single    1.407  0.020  1.407
 BA7  C3'  C2'  single    1.525  0.020  1.525
 BA7  C1'  C2'  single    1.534  0.020  1.534
 BA7  C1'  N9   single    1.442  0.020  1.442
 BA7  C2'  O2'  single    1.394  0.020  1.394
 BA7  C8   N9   aromatic  1.371  0.020  1.371
 BA7  C8   N7   aromatic  1.299  0.020  1.299
 BA7  N9   C4   aromatic  1.367  0.020  1.367
 BA7  N7   C5   aromatic  1.371  0.020  1.371
 BA7  C4   N3   aromatic  1.331  0.020  1.331
 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    1.334  0.020  1.334
 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  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   122.24  3.000
 BA7  C6D  C1   C11  118.22  3.000
 BA7  C3   C1   C11  119.54  3.000
 BA7  H1   C1'  O4'  111.15  3.000
 BA7  H1   C1'  N9   105.86  3.000
 BA7  O4'  C1'  N9   109.83  3.000
 BA7  H1   C1'  C2'  109.72  3.000
 BA7  N9   C1'  C2'  114.39  3.000
 BA7  O4'  C1'  C2'  105.99  3.000
 BA7  H2   C10  C9   120.11  3.000
 BA7  H2   C10  C11  119.84  3.000
 BA7  C9   C10  C11  120.05  3.000
 BA7  H3   C11  C10  119.76  3.000
 BA7  H3   C11  C1   120.01  3.000
 BA7  C10  C11  C1   120.23  3.000
 BA7  H4   C1D  O4D  108.29  3.000
 BA7  H4   C1D  O1D  111.09  3.000
 BA7  O4D  C1D  O1D  111.79  3.000
 BA7  H4   C1D  C2D  112.00  3.000
 BA7  O4D  C1D  C2D  105.79  3.000
 BA7  O1D  C1D  C2D  107.79  3.000
 BA7  H5   C2   N3   116.12  3.000
 BA7  H5   C2   N1   115.38  3.000
 BA7  N3   C2   N1   128.50  3.000
 BA7  H6   C2'  O2'  111.45  3.000
 BA7  H6   C2'  C3'  108.10  3.000
 BA7  O2'  C2'  C3'  111.69  3.000
 BA7  H6   C2'  C1'  110.13  3.000
 BA7  O2'  C2'  C1'  113.94  3.000
 BA7  C3'  C2'  C1'  100.95  3.000
 BA7  H7   C2D  O2D  111.14  3.000
 BA7  H7   C2D  C3D  114.80  3.000
 BA7  O2D  C2D  C3D  109.82  3.000
 BA7  H7   C2D  C1D  112.55  3.000
 BA7  C3D  C2D  C1D  100.84  3.000
 BA7  O2D  C2D  C1D  107.01  3.000
 BA7  H8   C3   C7   119.26  3.000
 BA7  H8   C3   C1   120.68  3.000
 BA7  C7   C3   C1   120.05  3.000
 BA7  H9   C3'  O3'  112.01  3.000
 BA7  H9   C3'  C4'  112.30  3.000
 BA7  O3'  C3'  C4'  107.94  3.000
 BA7  H9   C3'  C2'  111.40  3.000
 BA7  O3'  C3'  C2'  111.40  3.000
 BA7  C4'  C3'  C2'  101.28  3.000
 BA7  H10  C3D  O3D  111.85  3.000
 BA7  H10  C3D  C4D  108.87  3.000
 BA7  O3D  C3D  C4D  114.51  3.000
 BA7  H10  C3D  C2D  105.46  3.000
 BA7  C4D  C3D  C2D  100.20  3.000
 BA7  O3D  C3D  C2D  114.99  3.000
 BA7  N9   C4   N3   128.32  3.000
 BA7  N3   C4   C5   126.42  3.000
 BA7  N9   C4   C5   105.26  3.000
 BA7  H11  C4'  O4'  108.54  3.000
 BA7  H11  C4'  C5'  109.11  3.000
 BA7  O4'  C4'  C5'  108.15  3.000
 BA7  H11  C4'  C3'  109.98  3.000
 BA7  O4'  C4'  C3'  105.78  3.000
 BA7  C5'  C4'  C3'  115.05  3.000
 BA7  H12  C4D  O4D  109.28  3.000
 BA7  H12  C4D  C5D  105.83  3.000
 BA7  O4D  C4D  C5D  112.19  3.000
 BA7  H12  C4D  C3D  109.01  3.000
 BA7  C5D  C4D  C3D  116.31  3.000
 BA7  O4D  C4D  C3D  104.12  3.000
 BA7  N7   C5   C6   132.79  3.000
 BA7  C6   C5   C4   116.39  3.000
 BA7  N7   C5   C4   110.82  3.000
 BA7  H14  C5'  H13  106.88  3.000
 BA7  H14  C5'  O5'  112.24  3.000
 BA7  H13  C5'  O5'  109.10  3.000
 BA7  H14  C5'  C4'  109.91  3.000
 BA7  H13  C5'  C4'  108.52  3.000
 BA7  O5'  C5'  C4'  110.08  3.000
 BA7  H16  C5D  H15  106.31  3.000
 BA7  H16  C5D  O5D  112.02  3.000
 BA7  H15  C5D  O5D  107.95  3.000
 BA7  H16  C5D  C4D  107.64  3.000
 BA7  H15  C5D  C4D  109.01  3.000
 BA7  O5D  C5D  C4D  113.63  3.000
 BA7  N6   C6   N1   119.30  3.000
 BA7  N6   C6   C5   122.80  3.000
 BA7  N1   C6   C5   117.89  3.000
 BA7  O6D  C6D  O2D  124.26  3.000
 BA7  O6D  C6D  C1   123.92  3.000
 BA7  O2D  C6D  C1   111.82  3.000
 BA7  H17  C7   C9   120.16  3.000
 BA7  H17  C7   C3   119.67  3.000
 BA7  C9   C7   C3   120.18  3.000
 BA7  H18  C8   N9   121.77  3.000
 BA7  H18  C8   N7   124.74  3.000
 BA7  N9   C8   N7   113.49  3.000
 BA7  H19  C9   C7   119.98  3.000
 BA7  H19  C9   C10  120.06  3.000
 BA7  C7   C9   C10  119.96  3.000
 BA7  C6   N1   C2   119.10  3.000
 BA7  C4   N3   C2   111.70  3.000
 BA7  H21  N6   H20  118.34  3.000
 BA7  H21  N6   C6   121.19  3.000
 BA7  H20  N6   C6   120.31  3.000
 BA7  C8   N7   C5   104.42  3.000
 BA7  C8   N9   C4   106.01  3.000
 BA7  C4   N9   C1'  126.24  3.000
 BA7  C8   N9   C1'  127.69  3.000
 BA7  H22  O1D  C1D  109.23  3.000
 BA7  H23  O2'  C2'  109.19  3.000
 BA7  C6D  O2D  C2D  119.69  3.000
 BA7  PB   O3A  PA   130.23  3.000
 BA7  H27  O3D  C3D  104.48  3.000
 BA7  C4'  O4'  C1'  110.53  3.000
 BA7  C4D  O4D  C1D  110.65  3.000
 BA7  PA   O5'  C5'  119.81  3.000
 BA7  PB   O5D  C5D  120.61  3.000
 BA7  O5'  PA   O3A   98.55  3.000
 BA7  O5'  PA   O2A  109.90  3.000
 BA7  O3A  PA   O2A  106.31  3.000
 BA7  O5'  PA   O1A  106.20  3.000
 BA7  O2A  PA   O1A  122.05  3.000
 BA7  O3A  PA   O1A  111.33  3.000
 BA7  O5D  PB   O3A   99.37  3.000
 BA7  O3A  PB   O2B  111.15  3.000
 BA7  O5D  PB   O2B  109.83  3.000
 BA7  O3A  PB   O1B  105.90  3.000
 BA7  O2B  PB   O1B  119.57  3.000
 BA7  O5D  PB   O1B  109.09  3.000
 BA7  H26  O3'  C3'  108.44  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    176.44  30.0  3
 BA7  Var_02    O2D  C6D  C1   C11  -177.92  30.0  2
 BA7  Var_03    O6D  C6D  C1   C11     1.42  30.0  2
 BA7  Var_04    O2D  C6D  C1   C3      1.14  30.0  2
 BA7  Var_05    O6D  C6D  C1   C3   -179.52  30.0  2
 BA7  Var_06    O6D  C6D  O2D  C2D    -2.90  30.0  1
 BA7  Var_07    PA   O5'  C5'  C4'   119.83  30.0  1
 BA7  Var_08    PB   O5D  C5D  C4D  -102.64  30.0  3
 BA7  Var_09    O3A  PA   O5'  C5'    70.11  30.0  1
 BA7  Var_10    O1A  PA   O5'  C5'  -174.63  30.0  1
 BA7  Var_11    O2A  PA   O5'  C5'   -40.77  30.0  1
 BA7  Var_12    O1B  PB   O5D  C5D    28.43  30.0  3
 BA7  Var_13    O2B  PB   O5D  C5D  -104.40  30.0  3
 BA7  Var_14    O3A  PB   O5D  C5D   138.97  30.0  3
 BA7  Var_15    PB   O3A  PA   O1A    16.31  30.0  1
 BA7  Var_16    PA   O3A  PB   O1B   160.40  30.0  3
 BA7  Var_17    PB   O3A  PA   O2A  -118.75  30.0  1
 BA7  Var_18    PA   O3A  PB   O2B   -68.28  30.0  3
 BA7  Var_19    PB   O3A  PA   O5'   127.50  30.0  1
 BA7  Var_20    PA   O3A  PB   O5D    47.34  30.0  3
 BA7  Var_21    H13  C5'  O5'  PA   -121.19  30.0  3
 BA7  Var_22    H14  C5'  O5'  PA     -2.93  30.0  3
 BA7  Var_23    H15  C5D  O5D  PB    136.32  30.0  1
 BA7  Var_24    H16  C5D  O5D  PB     19.61  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

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

