# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Nov 21 11:06:45 2022
#   Inital geometry file: a 144 line input string
#   Ligand name: [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-2-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1ccccc1C(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34
#
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
 TG8  TG8  "[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-2-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate"  ligand  59  37  .  2023-02-16  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TG8
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
 TG8  CA7  C  CH3   0  -0.534   2.5835  -32.5959   9.4023
 TG8  NA1  N  NH1   0  -0.696   2.7636  -31.5321   8.4503
 TG8  CA6  C  CR6   0   0.369   3.9119  -30.8353   8.2972
 TG8  CA5  C  CR16  0  -0.358   5.0305  -31.1777   9.0907
 TG8  CA4  C  CR16  0  -0.231   6.2324  -30.5166   8.9759
 TG8  CA3  C  CR16  0  -0.281   6.3959  -29.4783   8.0609
 TG8  CA2  C  CR16  0  -0.259   5.3244  -29.1351   7.2676
 TG8  CA1  C  CR6   0  -0.167   4.0821  -29.7777   7.3563
 TG8  CA   C  C     0   0.620   3.0612  -29.2907   6.4087
 TG8  OA   O  O     0  -0.445   3.2858  -28.5342   5.4949
 TG8  O3'  O  O2    0  -0.508   1.8262  -29.7388   6.6741
 TG8  C3'  C  CH1   0  -0.093   0.7780  -29.4849   5.7434
 TG8  C2'  C  CH1   0  -0.011   0.7570  -30.6068   4.6986
 TG8  O2'  O  OH1   0  -0.640   1.9964  -31.1014   4.3098
 TG8  C4'  C  CH1   0  -0.002  -0.5425  -29.6900   6.4932
 TG8  C5'  C  CH2   0  -0.208  -1.6521  -28.7436   6.1002
 TG8  O5'  O  O2    0  -0.579  -1.8841  -28.8518   4.6937
 TG8  PA   P  P     0   1.520  -3.2506  -28.4413   3.9947
 TG8  O3A  O  OH1   0  -0.744  -3.6736  -27.0134   4.5585
 TG8  O2A  O  O     0  -0.661  -3.1823  -28.6193   2.5397
 TG8  O1A  O  O2    0  -0.708  -4.3117  -29.3715   4.7767
 TG8  PB   P  P     0   1.460  -5.9067  -29.1108   5.0177
 TG8  O3B  O  OH1   0  -0.711  -6.3961  -30.5616   5.4178
 TG8  O2B  O  O     0  -0.679  -6.5447  -28.4167   3.8893
 TG8  O1B  O  OH1   0  -0.720  -5.9785  -28.4397   6.4516
 TG8  O4'  O  O2    0  -0.485  -0.9457  -31.0325   6.2480
 TG8  C1'  C  CH1   0   0.204   0.0022  -31.6980   5.4597
 TG8  N9   N  NR5   0  -0.548  -0.6573  -32.6597   4.6254
 TG8  C8   C  CR15  0   0.109  -1.5885  -32.4278   3.6454
 TG8  N7   N  N     0  -0.444  -2.0338  -33.5142   3.0923
 TG8  C5   C  CR56  0  -0.009  -1.3700  -34.5267   3.7385
 TG8  C4   C  CR56  0   0.492  -0.5133  -34.0180   4.7003
 TG8  N3   N  N     0  -0.456   0.2732  -34.7190   5.5118
 TG8  C2   C  CR16  0   0.046   0.1558  -36.0190   5.3023
 TG8  N1   N  N     0  -0.471  -0.6140  -36.6479   4.4191
 TG8  C6   C  CR6   0   0.460  -1.3996  -35.9280   3.6095
 TG8  N6   N  NH2   0  -0.815  -2.1765  -36.5567   2.7267
 TG8  H1   H  HCH3  0   0.260   1.5709  -32.9753   9.2945
 TG8  H2   H  HCH3  0   0.235   3.2708  -33.4257   9.2245
 TG8  H3   H  HCH3  0   0.231   2.7119  -32.2658  10.4373
 TG8  H4   H  HNH1  0   0.416   1.9444  -31.1979   7.9803
 TG8  H5   H  HCR6  0   0.274   4.9447  -31.9762   9.8141
 TG8  H6   H  HCR6  0   0.259   7.0556  -30.8140   9.6136
 TG8  H7   H  HCR6  0   0.249   7.3381  -28.9557   7.9732
 TG8  H8   H  HCR6  0   0.258   5.4359  -28.3352   6.5482
 TG8  H9   H  HCH1  0   0.302   0.8732  -28.4863   5.3155
 TG8  H10  H  HCH1  0   0.267   0.1628  -30.2627   3.8441
 TG8  H11  H  HOH1  0   0.468   2.3539  -30.5488   3.6077
 TG8  H12  H  HCH1  0   0.283  -0.3794  -29.5400   7.5664
 TG8  H13  H  HCH2  0   0.264  -1.3609  -27.7216   6.3505
 TG8  H14  H  HCH2  0   0.269  -2.5507  -28.9919   6.6700
 TG8  H15  H  HOH1  0   0.508  -3.3627  -26.2565   4.0409
 TG8  H16  H  HOH1  0   0.509  -6.4414  -31.1946   4.6865
 TG8  H17  H  HOH1  0   0.508  -6.1107  -27.4814   6.4398
 TG8  H18  H  HCH1  0   0.261   0.7094  -32.2670   6.0753
 TG8  H19  H  HCR5  0   0.298  -1.9018  -31.4291   3.3808
 TG8  H20  H  HCR6  0   0.251   0.7661  -36.6606   5.9292
 TG8  H21  H  HNH2  0   0.403  -2.1394  -37.5580   2.6425
 TG8  H22  H  HNH2  0   0.411  -2.7422  -36.0435   2.0737

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
 TG8  N6   C6   single    1.333  0.020  1.333
 TG8  N7   C8   aromatic  1.298  0.020  1.298
 TG8  N7   C5   aromatic  1.372  0.020  1.372
 TG8  C6   C5   aromatic  1.408  0.020  1.408
 TG8  C6   N1   aromatic  1.338  0.020  1.338
 TG8  O2A  PA   double    1.467  0.020  1.467
 TG8  C8   N9   aromatic  1.372  0.020  1.372
 TG8  C5   C4   aromatic  1.385  0.020  1.385
 TG8  O2B  PB   double    1.470  0.020  1.470
 TG8  O3B  PB   single    1.583  0.020  1.583
 TG8  N1   C2   aromatic  1.330  0.020  1.330
 TG8  PB   O1A  single    1.634  0.020  1.634
 TG8  PB   O1B  single    1.585  0.020  1.585
 TG8  O1A  PA   single    1.613  0.020  1.613
 TG8  PA   O3A  single    1.592  0.020  1.592
 TG8  PA   O5'  single    1.589  0.020  1.589
 TG8  N9   C4   aromatic  1.368  0.020  1.368
 TG8  N9   C1'  single    1.434  0.020  1.434
 TG8  O2'  C2'  single    1.390  0.020  1.390
 TG8  C4   N3   aromatic  1.330  0.020  1.330
 TG8  C2'  C1'  single    1.530  0.020  1.530
 TG8  C2'  C3'  single    1.533  0.020  1.533
 TG8  O5'  C5'  single    1.430  0.020  1.430
 TG8  C2   N3   aromatic  1.322  0.020  1.322
 TG8  C1'  O4'  single    1.401  0.020  1.401
 TG8  CA2  CA3  aromatic  1.377  0.020  1.377
 TG8  CA2  CA1  aromatic  1.401  0.020  1.401
 TG8  CA3  CA4  aromatic  1.394  0.020  1.394
 TG8  O4'  C4'  single    1.423  0.020  1.423
 TG8  C3'  C4'  single    1.532  0.020  1.532
 TG8  C3'  O3'  single    1.425  0.020  1.425
 TG8  C5'  C4'  single    1.510  0.020  1.510
 TG8  OA   CA   double    1.207  0.020  1.207
 TG8  CA   CA1  single    1.476  0.020  1.476
 TG8  CA   O3'  single    1.340  0.020  1.340
 TG8  CA1  CA6  aromatic  1.426  0.020  1.426
 TG8  CA4  CA5  aromatic  1.376  0.020  1.376
 TG8  CA6  CA5  aromatic  1.414  0.020  1.414
 TG8  CA6  NA1  single    1.352  0.020  1.352
 TG8  NA1  CA7  single    1.439  0.020  1.439
 TG8  CA7  H1   single    0.970  0.020  1.090
 TG8  CA7  H2   single    0.970  0.020  1.090
 TG8  CA7  H3   single    0.970  0.020  1.090
 TG8  NA1  H4   single    0.860  0.020  1.020
 TG8  CA5  H5   single    0.930  0.020  1.080
 TG8  CA4  H6   single    0.930  0.020  1.080
 TG8  CA3  H7   single    0.930  0.020  1.080
 TG8  CA2  H8   single    0.930  0.020  1.080
 TG8  C3'  H9   single    0.970  0.020  1.090
 TG8  C2'  H10  single    0.970  0.020  1.090
 TG8  O2'  H11  single    0.850  0.020  0.980
 TG8  C4'  H12  single    0.970  0.020  1.090
 TG8  C5'  H13  single    0.970  0.020  1.090
 TG8  C5'  H14  single    0.970  0.020  1.090
 TG8  O3A  H15  single    0.850  0.020  0.980
 TG8  O3B  H16  single    0.850  0.020  0.980
 TG8  O1B  H17  single    0.850  0.020  0.980
 TG8  C1'  H18  single    0.970  0.020  1.090
 TG8  C8   H19  single    0.930  0.020  1.080
 TG8  C2   H20  single    0.930  0.020  1.080
 TG8  N6   H21  single    0.860  0.020  1.020
 TG8  N6   H22  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
 TG8  H3   CA7  H2   108.02  3.000
 TG8  H3   CA7  H1   107.97  3.000
 TG8  H2   CA7  H1   107.76  3.000
 TG8  H3   CA7  NA1  112.84  3.000
 TG8  H2   CA7  NA1  112.05  3.000
 TG8  H1   CA7  NA1  108.01  3.000
 TG8  H4   NA1  CA6  118.00  3.000
 TG8  H4   NA1  CA7  117.04  3.000
 TG8  CA6  NA1  CA7  124.21  3.000
 TG8  CA1  CA6  CA5  117.10  3.000
 TG8  CA5  CA6  NA1  118.94  3.000
 TG8  CA1  CA6  NA1  123.95  3.000
 TG8  H5   CA5  CA4  118.68  3.000
 TG8  H5   CA5  CA6  119.46  3.000
 TG8  CA4  CA5  CA6  121.86  3.000
 TG8  H6   CA4  CA3  120.13  3.000
 TG8  H6   CA4  CA5  118.87  3.000
 TG8  CA3  CA4  CA5  121.00  3.000
 TG8  H7   CA3  CA2  120.74  3.000
 TG8  H7   CA3  CA4  121.05  3.000
 TG8  CA2  CA3  CA4  118.21  3.000
 TG8  H8   CA2  CA1  118.20  3.000
 TG8  H8   CA2  CA3  119.17  3.000
 TG8  CA1  CA2  CA3  122.62  3.000
 TG8  CA   CA1  CA2  114.92  3.000
 TG8  CA   CA1  CA6  125.88  3.000
 TG8  CA2  CA1  CA6  119.19  3.000
 TG8  O3'  CA   OA   122.05  3.000
 TG8  O3'  CA   CA1  113.58  3.000
 TG8  OA   CA   CA1  124.34  3.000
 TG8  C3'  O3'  CA   119.28  3.000
 TG8  H9   C3'  C4'  112.94  3.000
 TG8  H9   C3'  C2'  113.82  3.000
 TG8  C4'  C3'  C2'  102.93  3.000
 TG8  H9   C3'  O3'  110.81  3.000
 TG8  C4'  C3'  O3'  106.89  3.000
 TG8  C2'  C3'  O3'  108.96  3.000
 TG8  H10  C2'  C1'  110.14  3.000
 TG8  H10  C2'  O2'  112.14  3.000
 TG8  C1'  C2'  O2'  108.99  3.000
 TG8  H10  C2'  C3'  107.99  3.000
 TG8  C1'  C2'  C3'  100.94  3.000
 TG8  O2'  C2'  C3'  116.03  3.000
 TG8  H11  O2'  C2'  109.34  3.000
 TG8  H12  C4'  O4'  109.88  3.000
 TG8  H12  C4'  C5'  106.17  3.000
 TG8  O4'  C4'  C5'  109.76  3.000
 TG8  H12  C4'  C3'  109.43  3.000
 TG8  C5'  C4'  C3'  114.95  3.000
 TG8  O4'  C4'  C3'  106.63  3.000
 TG8  H14  C5'  H13  108.21  3.000
 TG8  H14  C5'  O5'  111.24  3.000
 TG8  H13  C5'  O5'  109.86  3.000
 TG8  H14  C5'  C4'  109.03  3.000
 TG8  H13  C5'  C4'  109.33  3.000
 TG8  O5'  C5'  C4'  109.14  3.000
 TG8  PA   O5'  C5'  123.57  3.000
 TG8  O1A  PA   O2A  116.18  3.000
 TG8  O1A  PA   O3A   99.83  3.000
 TG8  O2A  PA   O3A  118.18  3.000
 TG8  O3A  PA   O5'  107.72  3.000
 TG8  O1A  PA   O5'  101.74  3.000
 TG8  O2A  PA   O5'  111.40  3.000
 TG8  H15  O3A  PA   115.24  3.000
 TG8  PB   O1A  PA   128.43  3.000
 TG8  O1B  PB   O2B  118.34  3.000
 TG8  O1B  PB   O3B   98.36  3.000
 TG8  O2B  PB   O3B  119.51  3.000
 TG8  O1B  PB   O1A  104.20  3.000
 TG8  O3B  PB   O1A  101.12  3.000
 TG8  O2B  PB   O1A  112.69  3.000
 TG8  H16  O3B  PB   115.01  3.000
 TG8  H17  O1B  PB   114.50  3.000
 TG8  C1'  O4'  C4'  110.69  3.000
 TG8  H18  C1'  N9   105.97  3.000
 TG8  H18  C1'  O4'  111.52  3.000
 TG8  N9   C1'  O4'  109.56  3.000
 TG8  H18  C1'  C2'  109.34  3.000
 TG8  O4'  C1'  C2'  105.96  3.000
 TG8  N9   C1'  C2'  114.58  3.000
 TG8  C4   N9   C8   106.17  3.000
 TG8  C4   N9   C1'  125.86  3.000
 TG8  C8   N9   C1'  127.92  3.000
 TG8  H19  C8   N7   124.78  3.000
 TG8  H19  C8   N9   121.90  3.000
 TG8  N7   C8   N9   113.32  3.000
 TG8  C5   N7   C8   104.54  3.000
 TG8  C6   C5   C4   116.26  3.000
 TG8  C4   C5   N7   110.81  3.000
 TG8  C6   C5   N7   132.94  3.000
 TG8  N3   C4   C5   126.59  3.000
 TG8  N3   C4   N9   128.25  3.000
 TG8  C5   C4   N9   105.17  3.000
 TG8  C2   N3   C4   111.66  3.000
 TG8  H20  C2   N1   115.46  3.000
 TG8  H20  C2   N3   116.10  3.000
 TG8  N1   C2   N3   128.44  3.000
 TG8  C6   N1   C2   119.17  3.000
 TG8  N6   C6   N1   119.27  3.000
 TG8  N1   C6   C5   117.89  3.000
 TG8  N6   C6   C5   122.84  3.000
 TG8  H22  N6   H21  118.36  3.000
 TG8  H22  N6   C6   121.15  3.000
 TG8  H21  N6   C6   120.23  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
 TG8  CONST_01  CA3  CA2  CA1  CA6     0.00   0.0  0
 TG8  CONST_02  CA3  CA4  CA5  CA6     0.00   0.0  0
 TG8  CONST_03  CA2  CA3  CA4  CA5     0.00   0.0  0
 TG8  CONST_04  CA2  CA1  CA6  CA5     0.00   0.0  0
 TG8  CONST_05  CA1  CA2  CA3  CA4     0.00   0.0  0
 TG8  CONST_06  CA1  CA6  CA5  CA4     0.00   0.0  0
 TG8  CONST_07  C5   N7   C8   N9      0.00   0.0  0
 TG8  CONST_08  N7   C5   C4   N9      0.00   0.0  0
 TG8  CONST_09  C6   C5   C4   N9    180.00   0.0  0
 TG8  CONST_10  C2   N3   C4   N9    180.00   0.0  0
 TG8  CONST_11  C6   C5   N7   C8    180.00   0.0  0
 TG8  CONST_12  C4   C5   N7   C8      0.00   0.0  0
 TG8  CONST_13  C5   C4   N9   C8      0.00   0.0  0
 TG8  CONST_14  N3   C4   N9   C8    180.00   0.0  0
 TG8  CONST_15  C4   N9   C8   N7      0.00   0.0  0
 TG8  CONST_16  N1   C6   C5   N7    180.00   0.0  0
 TG8  CONST_17  N3   C4   C5   N7    180.00   0.0  0
 TG8  CONST_18  C2   N1   C6   C5      0.00   0.0  0
 TG8  CONST_19  C2   N3   C4   C5      0.00   0.0  0
 TG8  CONST_20  N1   C6   C5   C4      0.00   0.0  0
 TG8  CONST_21  N1   C2   N3   C4      0.00   0.0  0
 TG8  CONST_22  C6   C5   C4   N3      0.00   0.0  0
 TG8  CONST_23  C6   N1   C2   N3      0.00   0.0  0
 TG8  CONST_24  N7   C8   N9   C1'   180.00   0.0  0
 TG8  CONST_25  C5   C4   N9   C1'   180.00   0.0  0
 TG8  CONST_26  N3   C4   N9   C1'     0.00   0.0  0
 TG8  CONST_27  CA2  CA1  CA6  NA1   180.00   0.0  0
 TG8  CONST_28  CA4  CA5  CA6  NA1   180.00   0.0  0
 TG8  CONST_29  CA   CA1  CA6  CA5   180.00   0.0  0
 TG8  CONST_30  CA   CA1  CA2  CA3   180.00   0.0  0
 TG8  CONST_31  N6   C6   C5   N7      0.00   0.0  0
 TG8  CONST_32  N6   C6   C5   C4    180.00   0.0  0
 TG8  CONST_33  N6   C6   N1   C2    180.00   0.0  0
 TG8  CONST_34  H8   CA2  CA1  CA6   180.00   0.0  0
 TG8  CONST_35  H6   CA4  CA5  CA6   180.00   0.0  0
 TG8  CONST_36  H7   CA3  CA4  CA5   180.00   0.0  0
 TG8  CONST_37  H8   CA2  CA3  CA4   180.00   0.0  0
 TG8  CONST_38  H5   CA5  CA4  CA3   180.00   0.0  0
 TG8  CONST_39  H6   CA4  CA3  CA2   180.00   0.0  0
 TG8  CONST_40  H7   CA3  CA2  CA1   180.00   0.0  0
 TG8  CONST_41  H5   CA5  CA6  CA1   180.00   0.0  0
 TG8  CONST_42  H19  C8   N9   C1'     0.00   0.0  0
 TG8  CONST_43  H19  C8   N7   C5    180.00   0.0  0
 TG8  CONST_44  H19  C8   N9   C4    180.00   0.0  0
 TG8  CONST_45  H20  C2   N3   C4    180.00   0.0  0
 TG8  CONST_46  H20  C2   N1   C6    180.00   0.0  0
 TG8  CONST_47  CA1  CA6  NA1  CA7   180.00   0.0  0
 TG8  CONST_48  CA5  CA6  NA1  CA7     0.00   0.0  0
 TG8  CONST_49  H4   NA1  CA6  CA5   180.00   0.0  0
 TG8  CONST_50  H4   NA1  CA6  CA1     0.00   0.0  0
 TG8  CONST_51  H21  N6   C6   C5    180.00   0.0  0
 TG8  CONST_52  H22  N6   C6   C5      0.00   0.0  0
 TG8  CONST_53  H21  N6   C6   N1      0.00   0.0  0
 TG8  CONST_54  H22  N6   C6   N1    180.00   0.0  0
 TG8  Var_01    OA   CA   CA1  CA6  -168.60  30.0  2
 TG8  Var_02    O3'  CA   CA1  CA6    13.18  30.0  2
 TG8  Var_03    OA   CA   CA1  CA2     9.87  30.0  2
 TG8  Var_04    O3'  CA   CA1  CA2  -168.35  30.0  2
 TG8  Var_05    C3'  O3'  CA   CA1  -172.08  30.0  3
 TG8  Var_06    C3'  O3'  CA   OA      9.65  30.0  3
 TG8  Var_07    PA   O5'  C5'  C4'   157.43  30.0  1
 TG8  Var_08    H1   CA7  NA1  CA6  -179.46  30.0  3
 TG8  Var_09    H2   CA7  NA1  CA6   -60.93  30.0  3
 TG8  Var_10    H3   CA7  NA1  CA6    61.27  30.0  3
 TG8  Var_11    O2A  PA   O5'  C5'   178.12  30.0  2
 TG8  Var_12    O1A  PA   O5'  C5'   -57.45  30.0  2
 TG8  Var_13    O3A  PA   O5'  C5'    46.99  30.0  2
 TG8  Var_14    PB   O1A  PA   O5'   154.00  30.0  1
 TG8  Var_15    O2B  PB   O1A  PA     34.11  30.0  1
 TG8  Var_16    O3B  PB   O1A  PA    162.89  30.0  1
 TG8  Var_17    O1B  PB   O1A  PA    -95.42  30.0  1
 TG8  Var_18    PB   O1A  PA   O3A    43.42  30.0  1
 TG8  Var_19    PB   O1A  PA   O2A   -84.84  30.0  1
 TG8  Var_20    H13  C5'  O5'  PA    -82.71  30.0  3
 TG8  Var_21    H14  C5'  O5'  PA     37.08  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
 TG8  chir_01  C3'  C2'  C4'  O3'  negativ
 TG8  chir_02  C2'  O2'  C1'  C3'  negativ
 TG8  chir_03  C4'  O4'  C3'  C5'  negativ
 TG8  chir_05  C1'  N9   C2'  O4'  negativ
 TG8  chir_06  PA   O1A  O3A  O5'  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
 TG8  plan-1  NA1  0.020
 TG8  plan-1  CA6  0.020
 TG8  plan-1  CA5  0.020
 TG8  plan-1  CA4  0.020
 TG8  plan-1  CA3  0.020
 TG8  plan-1  CA2  0.020
 TG8  plan-1  CA1  0.020
 TG8  plan-1  CA   0.020
 TG8  plan-1  H5   0.020
 TG8  plan-1  H6   0.020
 TG8  plan-1  H7   0.020
 TG8  plan-1  H8   0.020
 TG8  plan-2  C1'  0.020
 TG8  plan-2  N9   0.020
 TG8  plan-2  C8   0.020
 TG8  plan-2  N7   0.020
 TG8  plan-2  C5   0.020
 TG8  plan-2  C4   0.020
 TG8  plan-2  N3   0.020
 TG8  plan-2  C2   0.020
 TG8  plan-2  N1   0.020
 TG8  plan-2  C6   0.020
 TG8  plan-2  N6   0.020
 TG8  plan-2  H19  0.020
 TG8  plan-2  H20  0.020
 TG8  plan-3  CA7  0.020
 TG8  plan-3  NA1  0.020
 TG8  plan-3  CA6  0.020
 TG8  plan-3  H4   0.020
 TG8  plan-4  C6   0.020
 TG8  plan-4  N6   0.020
 TG8  plan-4  H21  0.020
 TG8  plan-4  H22  0.020
 TG8  plan-5  CA1  0.020
 TG8  plan-5  CA   0.020
 TG8  plan-5  OA   0.020
 TG8  plan-5  O3'  0.020

