# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 13 19:28:08 2022
#   Inital geometry file: a 289 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc2N[C@@]3([C@@H](CC(=N)Cc4ccccc4)c5ccccc5)[C@@H](NC(=O)NC3=O)N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]6O[C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78)c2cc1C
#
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
 D69  D69  "[[(2R,3S,4S)-5-[(4aS,10aS)-4a-[(1S)-3-azanylidene-1,4-diphenyl-butyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-5,10a-dihydro-1H-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentoxy]-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate"  ligand  122  70  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_D69
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
 D69  P     P  P     0   1.476   -7.1098  66.3368  90.9765
 D69  N1    N  NH1   0  -0.649   -7.6649  58.2690  86.7120
 D69  C2    C  C     0   0.671   -8.7984  57.5341  86.7799
 D69  O2    O  O     0  -0.572   -9.3316  57.1990  87.8169
 D69  N3    N  NH1   0  -0.667   -9.3351  57.1605  85.5525
 D69  C4    C  C     0   0.522   -8.8130  57.4029  84.3116
 D69  O4    O  O     0  -0.372   -9.4306  57.1605  83.3019
 D69  N5    N  NH1   0  -0.704   -7.2453  58.7904  83.1513
 D69  C6    C  CR16  0  -0.368   -5.5236  59.9234  81.8966
 D69  C7    C  CR6   0   0.056   -4.3445  60.6457  81.7992
 D69  C8    C  CR6   0   0.009   -3.6647  60.9611  82.9798
 D69  C9    C  CR16  0  -0.352   -4.2050  60.5715  84.1995
 D69  PA    P  P     0   1.465   -6.9820  67.5929  88.2768
 D69  C1'   C  CH2   0  -0.445   -5.5906  60.1849  86.7554
 D69  C10   C  CH1   0   0.133   -7.2788  58.9331  85.4869
 D69  N10   N  NT    0  -0.470   -5.9277  59.4425  85.5519
 D69  N1A   N  N     0  -0.467   -5.6362  77.8934  88.4342
 D69  O1A   O  O     0  -0.603   -5.8230  67.8840  87.4180
 D69  C1B   C  CH1   0   0.202   -7.1534  73.1238  87.4310
 D69  O1P   O  O     0  -0.572   -6.2304  66.4128  92.1505
 D69  C2'   C  CH1   0   0.106   -6.4656  61.4112  87.0198
 D69  O2'   O  OH1   0  -0.641   -6.3841  62.2346  85.8850
 D69  C2A   C  CR16  0   0.010   -6.5459  77.4148  87.5901
 D69  O2A   O  OH1   0  -0.726   -8.0371  66.5159  87.8394
 D69  C2B   C  CH1   0  -0.019   -6.4732  72.0722  86.5572
 D69  O2B   O  OH1   0  -0.676   -6.0419  72.6601  85.3724
 D69  O2P   O  OH1   0  -0.640   -8.5982  66.8662  91.1067
 D69  C3'   C  CH1   0  -0.051   -5.9928  62.1477  88.2913
 D69  O3'   O  OH1   0  -0.716   -5.7594  61.2631  89.3650
 D69  N3A   N  N     0  -0.440   -6.8820  76.1553  87.3704
 D69  C3B   C  CH1   0  -0.062   -7.5807  71.0230  86.4451
 D69  O3B   O  OH1   0  -0.658   -8.4943  71.4638  85.4775
 D69  O3P   O  O2    0  -0.694   -6.4341  67.1454  89.7456
 D69  C4'   C  CH1   0   0.000   -7.0453  63.1319  88.8231
 D69  O4'   O  OH1   0  -0.712   -7.6360  63.8939  87.7678
 D69  C4A   C  CR56  0   0.381   -6.1756  75.3194  88.1268
 D69  C4B   C  CH1   0  -0.031   -8.1678  71.0744  87.8608
 D69  O4B   O  O2    0  -0.421   -7.9651  72.4084  88.3228
 D69  C4X   C  CT    0  -0.035   -7.3976  57.9504  84.3069
 D69  C5'   C  CH2   0  -0.144   -6.4090  64.0706  89.8261
 D69  O5'   O  O2    0  -0.597   -7.4360  64.9022  90.3776
 D69  C5A   C  CR56  0   0.011   -5.1982  75.6652  89.0455
 D69  C5B   C  CH2   0  -0.215   -7.5139  70.1178  88.8504
 D69  O5B   O  O2    0  -0.621   -7.9801  68.7946  88.5635
 D69  C5X   C  CR6   0   0.247   -6.0605  59.5266  83.1174
 D69  C6A   C  CR6   0   0.355   -4.9346  77.0398  89.1887
 D69  N6A   N  NH2   0  -0.748   -4.0267  77.5148  90.0424
 D69  N7A   N  N     0  -0.416   -4.6797  74.5483  89.6499
 D69  C8A   C  CR15  0   0.078   -5.3236  73.5589  89.1085
 D69  C8M   C  CH3   0  -0.698   -2.3647  61.7119  82.9365
 D69  C9A   C  CR6   0   0.268   -5.4070  59.8714  84.3113
 D69  N9A   N  NR5   0  -0.489   -6.2445  73.9551  88.1742
 D69  CAB   C  CR16  0  -0.284   -6.3271  54.6655  80.5553
 D69  CAC   C  CR16  0  -0.175   -2.1130  50.9673  86.6126
 D69  CAD   C  CR16  0  -0.179   -7.1966  54.2783  81.5657
 D69  CAE   C  CR16  0  -0.234   -5.4623  55.7294  80.7727
 D69  CAF   C  CR16  0  -0.313   -2.5571  51.7736  87.6526
 D69  CAG   C  CR16  0  -0.292   -2.7893  50.9757  85.3997
 D69  CAH   C  CR16  0  -0.305   -7.2089  54.9557  82.7780
 D69  CAI   C  CR16  0  -0.449   -5.4738  56.3969  81.9894
 D69  CAJ   C  CR16  0  -0.199   -3.6714  52.5825  87.4783
 D69  CAK   C  CR16  0  -0.217   -3.9048  51.7853  85.2301
 D69  CAL   C  CH2   0  -0.517   -6.3658  55.8237  85.5061
 D69  CAM   C  CH1   0  -0.266   -6.3338  56.7883  84.3197
 D69  CAO   C  C     0   0.229   -5.2022  54.8629  85.5138
 D69  CAP   C  CR6   0   0.386   -6.3521  56.0311  83.0069
 D69  CAQ   C  CR6   0   0.084   -4.3603  52.5956  86.2679
 D69  HN1   H  HNH1  0   0.430   -7.3979  58.6736  87.5968
 D69  HN3   H  HNH1  0   0.438  -10.2354  56.6979  85.5925
 D69  HN5   H  HNH1  0   0.354   -7.4852  58.3482  82.2756
 D69  H6    H  HCR6  0   0.253   -6.0526  59.6425  80.9912
 D69  H9    H  HCR6  0   0.238   -3.6495  60.8371  85.0880
 D69  H1'   H  HCH2  0   0.306   -5.6321  59.5104  87.6098
 D69  H1'A  H  HCH2  0   0.258   -4.5459  60.4856  86.7003
 D69  H10   H  HCH1  0   0.280   -7.9955  59.7464  85.2837
 D69  H1B   H  HCH1  0   0.213   -7.7440  73.8042  86.8085
 D69  H2'   H  HCH1  0   0.216   -7.5030  61.0753  87.1896
 D69  HO2'  H  HOH1  0   0.465   -6.8952  63.0322  86.0624
 D69  H2A   H  HCR6  0   0.268   -7.0803  78.1597  87.0098
 D69  HO2A  H  HOH1  0   0.502   -7.7524  65.5651  87.7707
 D69  H2B   H  HCH1  0   0.304   -5.6370  71.6217  87.1100
 D69  HO2B  H  HOH1  0   0.454   -5.4674  72.0429  84.9084
 D69  HO2P  H  HOH1  0   0.525   -8.7063  67.6236  91.6997
 D69  H3'   H  HCH1  0   0.235   -5.0777  62.6949  88.0220
 D69  HO3'  H  HOH1  0   0.447   -4.8365  60.9933  89.3593
 D69  H3B   H  HCH1  0   0.248   -7.1788  70.0319  86.2047
 D69  HO3B  H  HOH1  0   0.449   -9.2131  70.8262  85.4204
 D69  H4'   H  HCH1  0   0.261   -7.8282  62.5459  89.3167
 D69  HO4'  H  HOH1  0   0.451   -8.5431  63.5929  87.6327
 D69  H4B   H  HCH1  0   0.281   -9.2438  70.8706  87.8429
 D69  H5'   H  HCH2  0   0.212   -5.9366  63.4951  90.6216
 D69  H5'A  H  HCH2  0   0.169   -5.6347  64.6678  89.3331
 D69  H5B   H  HCH2  0   0.278   -6.4234  70.1838  88.8042
 D69  H5BA  H  HCH2  0   0.279   -7.8207  70.3640  89.8672
 D69  HN6A  H  HNH2  0   0.383   -3.8476  78.5028  90.0952
 D69  HN6B  H  HNH2  0   0.407   -3.4643  76.8968  90.6006
 D69  H7M   H  HCH3  0   0.259   -3.7217  62.1434  80.3751
 D69  H7MA  H  HCH3  0   0.261   -2.8126  60.6496  80.2777
 D69  H7MB  H  HCH3  0   0.189   -4.4570  60.7165  79.6524
 D69  H8A   H  HCR5  0   0.332   -5.1760  72.5170  89.3538
 D69  H8M   H  HCH3  0   0.238   -2.4760  62.6881  82.4588
 D69  H8MA  H  HCH3  0   0.260   -1.9669  61.8793  83.9369
 D69  H8MB  H  HCH3  0   0.201   -1.6056  61.1710  82.3668
 D69  HNAA  H  H     0   0.353   -3.3750  54.5043  85.1981
 D69  HAD   H  HCR6  0   0.229   -7.8697  53.4443  81.4128
 D69  HAE   H  HCR6  0   0.257   -4.7706  56.0359  79.9983
 D69  HAF   H  HCR6  0   0.182   -2.0359  51.7717  88.6013
 D69  HAG   H  HCR6  0   0.236   -2.4503  50.3489  84.5848
 D69  HAH   H  HCR6  0   0.223   -7.8945  54.6255  83.5484
 D69  HAI   H  HCR6  0   0.203   -4.7824  57.2153  82.1515
 D69  HAJ   H  HCR6  0   0.239   -4.0140  53.2096  88.2934
 D69  HAK   H  HCR6  0   0.261   -4.4313  51.7858  84.2825
 D69  HAL   H  HCH2  0   0.289   -6.3065  56.3765  86.4448
 D69  HALA  H  HCH2  0   0.251   -7.2987  55.2571  85.5500
 D69  HAM   H  HCH1  0   0.255   -5.3723  57.3020  84.3678
 D69  C7M   C  CH3   0  -0.746   -3.8095  61.0577  80.4593
 D69  HAB   H  HCR6  0   0.266   -6.3192  54.1380  79.6101
 D69  NAA   N  N     0  -0.640   -4.0690  55.2428  85.1021
 D69  CAN   C  CH2   0  -0.619   -5.5398  53.4989  86.0748
 D69  HAC   H  HCR6  0   0.263   -1.2450  50.3347  86.7469
 D69  HAN   H  HCH2  0   0.300   -6.0705  53.6469  87.0206
 D69  HANA  H  HCH2  0   0.282   -6.2712  53.0460  85.3969

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
 D69  O3P  P     single    1.620  0.020  1.620
 D69  O5'  P     single    1.588  0.020  1.588
 D69  P    O1P   double    1.469  0.020  1.469
 D69  P    O2P   single    1.585  0.020  1.585
 D69  C10  N1    single    1.446  0.020  1.446
 D69  N1   C2    single    1.353  0.020  1.353
 D69  N1   HN1   single    0.890  0.020  1.040
 D69  N3   C2    single    1.391  0.020  1.391
 D69  C2   O2    double    1.213  0.020  1.213
 D69  C4   N3    single    1.368  0.020  1.368
 D69  N3   HN3   single    0.860  0.020  1.020
 D69  O4   C4    double    1.208  0.020  1.208
 D69  C4X  C4    single    1.518  0.020  1.518
 D69  C5X  N5    single    1.395  0.020  1.395
 D69  N5   C4X   single    1.437  0.020  1.437
 D69  N5   HN5   single    0.890  0.020  1.040
 D69  C7   C6    aromatic  1.386  0.020  1.386
 D69  C6   C5X   aromatic  1.391  0.020  1.391
 D69  C6   H6    single    0.930  0.020  1.080
 D69  C7M  C7    single    1.500  0.020  1.500
 D69  C7   C8    aromatic  1.398  0.020  1.398
 D69  C8M  C8    single    1.502  0.020  1.502
 D69  C8   C9    aromatic  1.390  0.020  1.390
 D69  C9   C9A   aromatic  1.396  0.020  1.396
 D69  C9   H9    single    0.930  0.020  1.080
 D69  O1A  PA    double    1.472  0.020  1.472
 D69  O2A  PA    single    1.570  0.020  1.570
 D69  PA   O5B   single    1.588  0.020  1.588
 D69  PA   O3P   single    1.630  0.020  1.630
 D69  N10  C1'   single    1.454  0.020  1.454
 D69  C1'  C2'   single    1.529  0.020  1.529
 D69  C1'  H1'   single    0.970  0.020  1.090
 D69  C1'  H1'A  single    0.970  0.020  1.090
 D69  C4X  C10   single    1.540  0.020  1.540
 D69  N10  C10   single    1.445  0.020  1.445
 D69  C10  H10   single    0.970  0.020  1.090
 D69  C9A  N10   single    1.412  0.020  1.412
 D69  C6A  N1A   aromatic  1.338  0.020  1.338
 D69  N1A  C2A   aromatic  1.330  0.020  1.330
 D69  C2B  C1B   single    1.527  0.020  1.527
 D69  N9A  C1B   single    1.439  0.020  1.439
 D69  C1B  O4B   single    1.402  0.020  1.402
 D69  C1B  H1B   single    0.970  0.020  1.090
 D69  O2'  C2'   single    1.404  0.020  1.404
 D69  C2'  C3'   single    1.544  0.020  1.544
 D69  C2'  H2'   single    0.970  0.020  1.090
 D69  O2'  HO2'  single    0.850  0.020  0.980
 D69  N3A  C2A   aromatic  1.322  0.020  1.322
 D69  C2A  H2A   single    0.930  0.020  1.080
 D69  O2A  HO2A  single    0.850  0.020  0.980
 D69  O2B  C2B   single    1.391  0.020  1.391
 D69  C2B  C3B   single    1.530  0.020  1.530
 D69  C2B  H2B   single    0.970  0.020  1.090
 D69  O2B  HO2B  single    0.850  0.020  0.980
 D69  O2P  HO2P  single    0.850  0.020  0.980
 D69  C3'  O3'   single    1.411  0.020  1.411
 D69  C3'  C4'   single    1.536  0.020  1.536
 D69  C3'  H3'   single    0.970  0.020  1.090
 D69  O3'  HO3'  single    0.850  0.020  0.980
 D69  C4A  N3A   aromatic  1.330  0.020  1.330
 D69  C3B  O3B   single    1.402  0.020  1.402
 D69  C3B  C4B   single    1.533  0.020  1.533
 D69  C3B  H3B   single    0.970  0.020  1.090
 D69  O3B  HO3B  single    0.850  0.020  0.980
 D69  O4'  C4'   single    1.429  0.020  1.429
 D69  C4'  C5'   single    1.514  0.020  1.514
 D69  C4'  H4'   single    0.970  0.020  1.090
 D69  O4'  HO4'  single    0.850  0.020  0.980
 D69  N9A  C4A   aromatic  1.367  0.020  1.367
 D69  C5A  C4A   aromatic  1.385  0.020  1.385
 D69  C4B  C5B   single    1.524  0.020  1.524
 D69  C4B  O4B   single    1.426  0.020  1.426
 D69  C4B  H4B   single    0.970  0.020  1.090
 D69  CAM  C4X   single    1.576  0.020  1.576
 D69  C5'  O5'   single    1.432  0.020  1.432
 D69  C5'  H5'   single    0.970  0.020  1.090
 D69  C5'  H5'A  single    0.970  0.020  1.090
 D69  N7A  C5A   aromatic  1.372  0.020  1.372
 D69  C5A  C6A   aromatic  1.407  0.020  1.407
 D69  O5B  C5B   single    1.432  0.020  1.432
 D69  C5B  H5B   single    0.970  0.020  1.090
 D69  C5B  H5BA  single    0.970  0.020  1.090
 D69  C5X  C9A   aromatic  1.404  0.020  1.404
 D69  N6A  C6A   single    1.334  0.020  1.334
 D69  N6A  HN6A  single    0.860  0.020  1.020
 D69  N6A  HN6B  single    0.860  0.020  1.020
 D69  C8A  N7A   aromatic  1.299  0.020  1.299
 D69  C7M  H7M   single    0.970  0.020  1.090
 D69  C7M  H7MA  single    0.970  0.020  1.090
 D69  C7M  H7MB  single    0.970  0.020  1.090
 D69  C8A  N9A   aromatic  1.370  0.020  1.370
 D69  C8A  H8A   single    0.930  0.020  1.080
 D69  C8M  H8M   single    0.970  0.020  1.090
 D69  C8M  H8MA  single    0.970  0.020  1.090
 D69  C8M  H8MB  single    0.970  0.020  1.090
 D69  NAA  CAO   double    1.264  0.020  1.264
 D69  NAA  HNAA  single    0.890  0.020  1.040
 D69  CAE  CAB   aromatic  1.388  0.020  1.388
 D69  CAB  CAD   aromatic  1.388  0.020  1.388
 D69  CAB  HAB   single    0.930  0.020  1.080
 D69  CAF  CAC   aromatic  1.389  0.020  1.389
 D69  CAC  CAG   aromatic  1.389  0.020  1.389
 D69  CAC  HAC   single    0.930  0.020  1.080
 D69  CAD  CAH   aromatic  1.389  0.020  1.389
 D69  CAD  HAD   single    0.930  0.020  1.080
 D69  CAE  CAI   aromatic  1.388  0.020  1.388
 D69  CAE  HAE   single    0.930  0.020  1.080
 D69  CAJ  CAF   aromatic  1.388  0.020  1.388
 D69  CAF  HAF   single    0.930  0.020  1.080
 D69  CAK  CAG   aromatic  1.389  0.020  1.389
 D69  CAG  HAG   single    0.930  0.020  1.080
 D69  CAP  CAH   aromatic  1.394  0.020  1.394
 D69  CAH  HAH   single    0.930  0.020  1.080
 D69  CAI  CAP   aromatic  1.393  0.020  1.393
 D69  CAI  HAI   single    0.930  0.020  1.080
 D69  CAJ  CAQ   aromatic  1.393  0.020  1.393
 D69  CAJ  HAJ   single    0.930  0.020  1.080
 D69  CAQ  CAK   aromatic  1.393  0.020  1.393
 D69  CAK  HAK   single    0.930  0.020  1.080
 D69  CAM  CAL   single    1.529  0.020  1.529
 D69  CAO  CAL   single    1.509  0.020  1.509
 D69  CAL  HAL   single    0.970  0.020  1.090
 D69  CAL  HALA  single    0.970  0.020  1.090
 D69  CAP  CAM   single    1.516  0.020  1.516
 D69  CAM  HAM   single    0.970  0.020  1.090
 D69  CAO  CAN   single    1.513  0.020  1.513
 D69  CAN  CAQ   single    1.498  0.020  1.498
 D69  CAN  HAN   single    0.970  0.020  1.090
 D69  CAN  HANA  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
 D69  O5'   P    O3P   104.47  3.000
 D69  O5'   P    O2P    98.04  3.000
 D69  O3P   P    O2P   106.70  3.000
 D69  O2P   P    O1P   118.64  3.000
 D69  O5'   P    O1P   118.10  3.000
 D69  O3P   P    O1P   109.37  3.000
 D69  HN1   N1   C10   119.22  3.000
 D69  HN1   N1   C2    113.30  3.000
 D69  C10   N1   C2    121.05  3.000
 D69  N3    C2   O2    120.70  3.000
 D69  O2    C2   N1    124.15  3.000
 D69  N3    C2   N1    115.15  3.000
 D69  HN3   N3   C4    117.13  3.000
 D69  HN3   N3   C2    115.52  3.000
 D69  C4    N3   C2    127.28  3.000
 D69  C4X   C4   O4    123.14  3.000
 D69  C4X   C4   N3    115.01  3.000
 D69  O4    C4   N3    121.83  3.000
 D69  HN5   N5   C5X   114.31  3.000
 D69  HN5   N5   C4X   114.60  3.000
 D69  C5X   N5   C4X   114.71  3.000
 D69  H6    C6   C5X   118.03  3.000
 D69  H6    C6   C7    119.39  3.000
 D69  C5X   C6   C7    122.58  3.000
 D69  C7M   C7   C8    121.24  3.000
 D69  C8    C7   C6    118.15  3.000
 D69  C7M   C7   C6    120.61  3.000
 D69  C8M   C8   C9    120.13  3.000
 D69  C9    C8   C7    119.25  3.000
 D69  C8M   C8   C7    120.61  3.000
 D69  H9    C9   C9A   119.99  3.000
 D69  H9    C9   C8    116.92  3.000
 D69  C9A   C9   C8    123.09  3.000
 D69  O5B   PA   O3P   104.85  3.000
 D69  O3P   PA   O2A   106.78  3.000
 D69  O5B   PA   O2A    98.45  3.000
 D69  O3P   PA   O1A   108.38  3.000
 D69  O5B   PA   O1A   116.78  3.000
 D69  O2A   PA   O1A   120.16  3.000
 D69  H1'A  C1'  H1'   104.32  3.000
 D69  H1'A  C1'  C2'   109.66  3.000
 D69  H1'   C1'  C2'   109.82  3.000
 D69  H1'A  C1'  N10   108.76  3.000
 D69  H1'   C1'  N10   108.92  3.000
 D69  C2'   C1'  N10   114.83  3.000
 D69  H10   C10  C4X   106.21  3.000
 D69  H10   C10  N10   110.84  3.000
 D69  C4X   C10  N10   109.35  3.000
 D69  H10   C10  N1    108.74  3.000
 D69  N10   C10  N1    111.92  3.000
 D69  C4X   C10  N1    109.60  3.000
 D69  C9A   N10  C10   114.34  3.000
 D69  C9A   N10  C1'   119.13  3.000
 D69  C10   N10  C1'   115.72  3.000
 D69  C6A   N1A  C2A   119.14  3.000
 D69  H1B   C1B  N9A   105.99  3.000
 D69  H1B   C1B  O4B   111.49  3.000
 D69  N9A   C1B  O4B   109.39  3.000
 D69  H1B   C1B  C2B   110.05  3.000
 D69  O4B   C1B  C2B   105.69  3.000
 D69  N9A   C1B  C2B   114.34  3.000
 D69  H2'   C2'  C3'   107.84  3.000
 D69  H2'   C2'  O2'   110.94  3.000
 D69  C3'   C2'  O2'   111.60  3.000
 D69  H2'   C2'  C1'   108.69  3.000
 D69  C3'   C2'  C1'   110.47  3.000
 D69  O2'   C2'  C1'   107.29  3.000
 D69  HO2'  O2'  C2'   107.80  3.000
 D69  H2A   C2A  N3A   116.10  3.000
 D69  H2A   C2A  N1A   115.42  3.000
 D69  N3A   C2A  N1A   128.47  3.000
 D69  HO2A  O2A  PA    118.85  3.000
 D69  H2B   C2B  C3B   107.85  3.000
 D69  H2B   C2B  O2B   111.46  3.000
 D69  C3B   C2B  O2B   116.87  3.000
 D69  H2B   C2B  C1B   109.47  3.000
 D69  C3B   C2B  C1B   101.06  3.000
 D69  O2B   C2B  C1B   109.53  3.000
 D69  HO2B  O2B  C2B   108.94  3.000
 D69  HO2P  O2P  P     114.61  3.000
 D69  H3'   C3'  C4'   109.64  3.000
 D69  H3'   C3'  O3'   111.15  3.000
 D69  C4'   C3'  O3'   104.58  3.000
 D69  H3'   C3'  C2'   106.89  3.000
 D69  C4'   C3'  C2'   112.40  3.000
 D69  O3'   C3'  C2'   112.24  3.000
 D69  HO3'  O3'  C3'   109.28  3.000
 D69  C4A   N3A  C2A   111.66  3.000
 D69  H3B   C3B  C4B   111.91  3.000
 D69  H3B   C3B  O3B   111.83  3.000
 D69  C4B   C3B  O3B   112.16  3.000
 D69  H3B   C3B  C2B   111.76  3.000
 D69  C4B   C3B  C2B   100.75  3.000
 D69  O3B   C3B  C2B   107.86  3.000
 D69  HO3B  O3B  C3B   108.62  3.000
 D69  PA    O3P  P     132.94  3.000
 D69  H4'   C4'  C5'   109.48  3.000
 D69  H4'   C4'  O4'   108.82  3.000
 D69  C5'   C4'  O4'   109.41  3.000
 D69  H4'   C4'  C3'   107.63  3.000
 D69  C5'   C4'  C3'   109.80  3.000
 D69  O4'   C4'  C3'   111.66  3.000
 D69  HO4'  O4'  C4'   108.99  3.000
 D69  N9A   C4A  C5A   105.17  3.000
 D69  C5A   C4A  N3A   126.50  3.000
 D69  N9A   C4A  N3A   128.32  3.000
 D69  H4B   C4B  C5B   108.39  3.000
 D69  H4B   C4B  O4B   108.60  3.000
 D69  C5B   C4B  O4B   108.41  3.000
 D69  H4B   C4B  C3B   110.78  3.000
 D69  O4B   C4B  C3B   106.02  3.000
 D69  C5B   C4B  C3B   114.47  3.000
 D69  C4B   O4B  C1B   110.70  3.000
 D69  CAM   C4X  C10   114.35  3.000
 D69  CAM   C4X  N5    111.48  3.000
 D69  C10   C4X  N5    103.60  3.000
 D69  CAM   C4X  C4    111.32  3.000
 D69  C10   C4X  C4    107.45  3.000
 D69  N5    C4X  C4    108.20  3.000
 D69  H5'A  C5'  H5'   108.07  3.000
 D69  H5'A  C5'  O5'   111.34  3.000
 D69  H5'   C5'  O5'   109.66  3.000
 D69  H5'A  C5'  C4'   109.70  3.000
 D69  H5'   C5'  C4'   109.78  3.000
 D69  O5'   C5'  C4'   108.29  3.000
 D69  C5'   O5'  P     121.50  3.000
 D69  N7A   C5A  C6A   132.83  3.000
 D69  C6A   C5A  C4A   116.34  3.000
 D69  N7A   C5A  C4A   110.83  3.000
 D69  H5BA  C5B  H5B   107.85  3.000
 D69  H5BA  C5B  O5B   107.69  3.000
 D69  H5B   C5B  O5B   111.84  3.000
 D69  H5BA  C5B  C4B   110.07  3.000
 D69  H5B   C5B  C4B   111.26  3.000
 D69  O5B   C5B  C4B   108.07  3.000
 D69  C5B   O5B  PA    122.05  3.000
 D69  C9A   C5X  C6    119.77  3.000
 D69  C9A   C5X  N5    120.27  3.000
 D69  C6    C5X  N5    119.96  3.000
 D69  N6A   C6A  C5A   122.73  3.000
 D69  N6A   C6A  N1A   119.39  3.000
 D69  C5A   C6A  N1A   117.88  3.000
 D69  HN6B  N6A  HN6A  118.38  3.000
 D69  HN6B  N6A  C6A   121.17  3.000
 D69  HN6A  N6A  C6A   120.32  3.000
 D69  C8A   N7A  C5A   104.43  3.000
 D69  H8A   C8A  N9A   121.69  3.000
 D69  H8A   C8A  N7A   124.91  3.000
 D69  N9A   C8A  N7A   113.40  3.000
 D69  H8MB  C8M  H8MA  107.53  3.000
 D69  H8MB  C8M  H8M   106.57  3.000
 D69  H8MA  C8M  H8M   107.54  3.000
 D69  H8MB  C8M  C8    111.66  3.000
 D69  H8MA  C8M  C8    111.49  3.000
 D69  H8M   C8M  C8    111.79  3.000
 D69  C5X   C9A  N10   120.06  3.000
 D69  C5X   C9A  C9    117.12  3.000
 D69  N10   C9A  C9    122.71  3.000
 D69  C8A   N9A  C4A   106.16  3.000
 D69  C8A   N9A  C1B   127.57  3.000
 D69  C4A   N9A  C1B   126.21  3.000
 D69  HAB   CAB  CAE   120.38  3.000
 D69  HAB   CAB  CAD   120.27  3.000
 D69  CAE   CAB  CAD   119.34  3.000
 D69  HAC   CAC  CAG   120.17  3.000
 D69  HAC   CAC  CAF   120.18  3.000
 D69  CAG   CAC  CAF   119.65  3.000
 D69  HAD   CAD  CAH   119.58  3.000
 D69  HAD   CAD  CAB   120.10  3.000
 D69  CAH   CAD  CAB   120.32  3.000
 D69  HAE   CAE  CAI   119.75  3.000
 D69  HAE   CAE  CAB   120.20  3.000
 D69  CAI   CAE  CAB   120.05  3.000
 D69  HAF   CAF  CAJ   119.85  3.000
 D69  HAF   CAF  CAC   120.08  3.000
 D69  CAJ   CAF  CAC   120.07  3.000
 D69  HAG   CAG  CAK   119.82  3.000
 D69  HAG   CAG  CAC   120.09  3.000
 D69  CAK   CAG  CAC   120.09  3.000
 D69  HAH   CAH  CAP   120.50  3.000
 D69  HAH   CAH  CAD   118.55  3.000
 D69  CAP   CAH  CAD   120.95  3.000
 D69  HAI   CAI  CAP   119.43  3.000
 D69  HAI   CAI  CAE   119.29  3.000
 D69  CAP   CAI  CAE   121.28  3.000
 D69  HAJ   CAJ  CAQ   119.45  3.000
 D69  HAJ   CAJ  CAF   119.77  3.000
 D69  CAQ   CAJ  CAF   120.78  3.000
 D69  HAK   CAK  CAQ   119.48  3.000
 D69  HAK   CAK  CAG   119.81  3.000
 D69  CAQ   CAK  CAG   120.71  3.000
 D69  HALA  CAL  HAL   105.95  3.000
 D69  HALA  CAL  CAO   109.15  3.000
 D69  HAL   CAL  CAO   106.04  3.000
 D69  HALA  CAL  CAM   112.10  3.000
 D69  HAL   CAL  CAM   110.29  3.000
 D69  CAO   CAL  CAM   112.91  3.000
 D69  HAM   CAM  CAP   106.51  3.000
 D69  HAM   CAM  CAL   106.33  3.000
 D69  CAP   CAM  CAL   110.89  3.000
 D69  HAM   CAM  C4X   104.36  3.000
 D69  CAP   CAM  C4X   110.69  3.000
 D69  CAL   CAM  C4X   117.21  3.000
 D69  CAN   CAO  CAL   113.82  3.000
 D69  CAN   CAO  NAA   126.28  3.000
 D69  CAL   CAO  NAA   119.88  3.000
 D69  CAM   CAP  CAI   119.59  3.000
 D69  CAM   CAP  CAH   122.35  3.000
 D69  CAI   CAP  CAH   118.05  3.000
 D69  CAN   CAQ  CAK   120.80  3.000
 D69  CAN   CAQ  CAJ   120.47  3.000
 D69  CAK   CAQ  CAJ   118.70  3.000
 D69  H7MB  C7M  H7MA  107.60  3.000
 D69  H7MB  C7M  H7M   107.58  3.000
 D69  H7MA  C7M  H7M   106.57  3.000
 D69  H7MB  C7M  C7    111.31  3.000
 D69  H7MA  C7M  C7    111.79  3.000
 D69  H7M   C7M  C7    111.73  3.000
 D69  HNAA  NAA  CAO   111.25  3.000
 D69  HANA  CAN  HAN   105.48  3.000
 D69  HANA  CAN  CAQ   110.87  3.000
 D69  HAN   CAN  CAQ   110.60  3.000
 D69  HANA  CAN  CAO   107.00  3.000
 D69  HAN   CAN  CAO   107.86  3.000
 D69  CAQ   CAN  CAO   114.57  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
 D69  CONST_01  C9    C8   C7   C6      0.00   0.0  0
 D69  CONST_02  C9    C9A  C5X  C6      0.00   0.0  0
 D69  CONST_03  C9A   C5X  C6   C7      0.00   0.0  0
 D69  CONST_04  C9A   C9   C8   C7      0.00   0.0  0
 D69  CONST_05  C5X   C6   C7   C8      0.00   0.0  0
 D69  CONST_06  C5X   C9A  C9   C8      0.00   0.0  0
 D69  CONST_07  C4A   C5A  C6A  N1A     0.00   0.0  0
 D69  CONST_08  N7A   C5A  C6A  N1A   180.00   0.0  0
 D69  CONST_09  C4A   N3A  C2A  N1A     0.00   0.0  0
 D69  CONST_10  C5A   C6A  N1A  C2A     0.00   0.0  0
 D69  CONST_11  N9A   C4A  N3A  C2A   180.00   0.0  0
 D69  CONST_12  C5A   C4A  N3A  C2A     0.00   0.0  0
 D69  CONST_13  C6A   N1A  C2A  N3A     0.00   0.0  0
 D69  CONST_14  C8A   N9A  C4A  N3A   180.00   0.0  0
 D69  CONST_15  N7A   C5A  C4A  N3A   180.00   0.0  0
 D69  CONST_16  C6A   C5A  C4A  N3A     0.00   0.0  0
 D69  CONST_17  N7A   C8A  N9A  C4A     0.00   0.0  0
 D69  CONST_18  C8A   N7A  C5A  C4A     0.00   0.0  0
 D69  CONST_19  C8A   N9A  C4A  C5A     0.00   0.0  0
 D69  CONST_20  N9A   C8A  N7A  C5A     0.00   0.0  0
 D69  CONST_21  N9A   C4A  C5A  C6A   180.00   0.0  0
 D69  CONST_22  C8A   N7A  C5A  C6A   180.00   0.0  0
 D69  CONST_23  N9A   C4A  C5A  N7A     0.00   0.0  0
 D69  CONST_24  CAP   CAI  CAE  CAB     0.00   0.0  0
 D69  CONST_25  CAP   CAH  CAD  CAB     0.00   0.0  0
 D69  CONST_26  CAQ   CAJ  CAF  CAC     0.00   0.0  0
 D69  CONST_27  CAQ   CAK  CAG  CAC     0.00   0.0  0
 D69  CONST_28  CAI   CAE  CAB  CAD     0.00   0.0  0
 D69  CONST_29  CAI   CAP  CAH  CAD     0.00   0.0  0
 D69  CONST_30  CAH   CAD  CAB  CAE     0.00   0.0  0
 D69  CONST_31  CAH   CAP  CAI  CAE     0.00   0.0  0
 D69  CONST_32  CAK   CAG  CAC  CAF     0.00   0.0  0
 D69  CONST_33  CAK   CAQ  CAJ  CAF     0.00   0.0  0
 D69  CONST_34  CAJ   CAF  CAC  CAG     0.00   0.0  0
 D69  CONST_35  CAJ   CAQ  CAK  CAG     0.00   0.0  0
 D69  CONST_36  N3A   C4A  N9A  C1B     0.00   0.0  0
 D69  CONST_37  C5A   C4A  N9A  C1B   180.00   0.0  0
 D69  CONST_38  N7A   C8A  N9A  C1B   180.00   0.0  0
 D69  CONST_39  C4    N3   C2   N1      0.00   0.0  0
 D69  CONST_40  C4X   C4   N3   C2      0.00   0.0  0
 D69  CONST_42  C8M   C8   C7   C6    180.00   0.0  0
 D69  CONST_43  C7M   C7   C8   C9    180.00   0.0  0
 D69  CONST_44  N6A   C6A  N1A  C2A   180.00   0.0  0
 D69  CONST_45  N6A   C6A  C5A  C4A   180.00   0.0  0
 D69  CONST_46  C7M   C7   C6   C5X   180.00   0.0  0
 D69  CONST_47  N7A   C5A  C6A  N6A     0.00   0.0  0
 D69  CONST_48  C9A   C9   C8   C8M   180.00   0.0  0
 D69  CONST_49  CAM   CAP  CAH  CAD   180.00   0.0  0
 D69  CONST_50  CAM   CAP  CAI  CAE   180.00   0.0  0
 D69  CONST_51  CAN   CAQ  CAJ  CAF   180.00   0.0  0
 D69  CONST_52  CAN   CAQ  CAK  CAG   180.00   0.0  0
 D69  CONST_53  O4    C4   N3   C2    180.00   0.0  0
 D69  CONST_55  C4    N3   C2   O2    180.00   0.0  0
 D69  CONST_56  H6    C6   C5X  N5      0.00   0.0  0
 D69  CONST_57  H9    C9   C8   C7    180.00   0.0  0
 D69  CONST_58  H6    C6   C7   C8    180.00   0.0  0
 D69  CONST_59  H9    C9   C9A  N10     0.00   0.0  0
 D69  CONST_60  H8A   C8A  N9A  C1B     0.00   0.0  0
 D69  CONST_61  H2A   C2A  N3A  C4A   180.00   0.0  0
 D69  CONST_62  H8A   C8A  N9A  C4A   180.00   0.0  0
 D69  CONST_63  H8A   C8A  N7A  C5A   180.00   0.0  0
 D69  CONST_64  H9    C9   C9A  C5X   180.00   0.0  0
 D69  CONST_65  H2A   C2A  N1A  C6A   180.00   0.0  0
 D69  CONST_66  H6    C6   C5X  C9A   180.00   0.0  0
 D69  CONST_67  HAI   CAI  CAE  CAB   180.00   0.0  0
 D69  CONST_68  HAH   CAH  CAD  CAB   180.00   0.0  0
 D69  CONST_69  HAJ   CAJ  CAF  CAC   180.00   0.0  0
 D69  CONST_70  HAK   CAK  CAG  CAC   180.00   0.0  0
 D69  CONST_71  HAE   CAE  CAB  CAD   180.00   0.0  0
 D69  CONST_72  HAD   CAD  CAB  CAE   180.00   0.0  0
 D69  CONST_73  HAG   CAG  CAC  CAF   180.00   0.0  0
 D69  CONST_74  HAF   CAF  CAC  CAG   180.00   0.0  0
 D69  CONST_75  HAB   CAB  CAD  CAH   180.00   0.0  0
 D69  CONST_76  HAI   CAI  CAP  CAH   180.00   0.0  0
 D69  CONST_77  HAB   CAB  CAE  CAI   180.00   0.0  0
 D69  CONST_78  HAH   CAH  CAP  CAI   180.00   0.0  0
 D69  CONST_79  HAC   CAC  CAF  CAJ   180.00   0.0  0
 D69  CONST_80  HAK   CAK  CAQ  CAJ   180.00   0.0  0
 D69  CONST_81  HAC   CAC  CAG  CAK   180.00   0.0  0
 D69  CONST_82  HAJ   CAJ  CAQ  CAK   180.00   0.0  0
 D69  CONST_83  HAD   CAD  CAH  CAP   180.00   0.0  0
 D69  CONST_84  HAE   CAE  CAI  CAP   180.00   0.0  0
 D69  CONST_85  HAF   CAF  CAJ  CAQ   180.00   0.0  0
 D69  CONST_86  HAG   CAG  CAK  CAQ   180.00   0.0  0
 D69  CONST_87  HN3   N3   C2   N1    180.00   0.0  0
 D69  CONST_88  HN1   N1   C2   N3    180.00   0.0  0
 D69  CONST_89  HN3   N3   C4   C4X   180.00   0.0  0
 D69  CONST_90  HN6A  N6A  C6A  N1A     0.00   0.0  0
 D69  CONST_91  HN6B  N6A  C6A  N1A   180.00   0.0  0
 D69  CONST_92  HN6A  N6A  C6A  C5A   180.00   0.0  0
 D69  CONST_93  HN6B  N6A  C6A  C5A     0.00   0.0  0
 D69  CONST_94  HN1   N1   C2   O2      0.00   0.0  0
 D69  CONST_95  HN3   N3   C2   O2      0.00   0.0  0
 D69  CONST_96  HN3   N3   C4   O4      0.00   0.0  0
 D69  Var_01    C4X   N5   C5X  C6    153.54  30.0  1
 D69  Var_02    C10   N10  C9A  C9    170.27  30.0  1
 D69  Var_03    C5X   C9A  N10  C10   -13.66  30.0  1
 D69  Var_04    C9A   C5X  N5   C4X   -26.55  30.0  1
 D69  Var_05    C1'   N10  C9A  C9     27.40  30.0  1
 D69  Var_06    C5X   C9A  N10  C1'  -156.53  30.0  1
 D69  Var_07    HN5   N5   C5X  C6     18.24  30.0  1
 D69  Var_08    HN5   N5   C5X  C9A  -161.84  30.0  1
 D69  Var_09    C2'   C1'  N10  C10   -58.55  30.0  3
 D69  Var_10    C9A   N10  C1'  C2'    83.84  30.0  1
 D69  Var_11    CAO   CAN  CAQ  CAJ    90.70  30.0  2
 D69  Var_12    CAO   CAN  CAQ  CAK   -87.23  30.0  2
 D69  Var_13    H7M   C7M  C7   C6    120.28  30.0  2
 D69  Var_14    H7MA  C7M  C7   C6   -120.38  30.0  2
 D69  Var_15    H7MB  C7M  C7   C6     -0.02  30.0  2
 D69  Var_16    H8M   C8M  C8   C7     59.45  30.0  2
 D69  Var_17    H8MA  C8M  C8   C7    179.86  30.0  2
 D69  Var_18    H8MB  C8M  C8   C7    -59.83  30.0  2
 D69  Var_19    H7M   C7M  C7   C8    -60.58  30.0  2
 D69  Var_20    H7MA  C7M  C7   C8     58.77  30.0  2
 D69  Var_21    H7MB  C7M  C7   C8    179.13  30.0  2
 D69  Var_22    H8M   C8M  C8   C9   -120.56  30.0  2
 D69  Var_23    H8MA  C8M  C8   C9     -0.15  30.0  2
 D69  Var_24    H8MB  C8M  C8   C9    120.16  30.0  2
 D69  Var_25    H1'   C1'  N10  C10    65.06  30.0  3
 D69  Var_26    H1'A  C1'  N10  C10   178.18  30.0  3
 D69  Var_27    H1'   C1'  N10  C9A  -152.55  30.0  3
 D69  Var_28    H1'A  C1'  N10  C9A   -39.43  30.0  3
 D69  Var_29    HAN   CAN  CAQ  CAJ   -31.45  30.0  2
 D69  Var_30    HANA  CAN  CAQ  CAJ  -148.09  30.0  2
 D69  Var_31    HAN   CAN  CAQ  CAK   150.62  30.0  2
 D69  Var_32    HANA  CAN  CAQ  CAK    33.98  30.0  2
 D69  Var_33    C4B   C5B  O5B  PA    125.06  30.0  3
 D69  Var_34    CAQ   CAN  CAO  NAA     6.45  30.0  3
 D69  Var_35    CAQ   CAN  CAO  CAL  -171.91  30.0  3
 D69  Var_36    O1A   PA   O3P  P    -160.69  30.0  1
 D69  Var_37    O2A   PA   O3P  P     -29.91  30.0  1
 D69  Var_38    O5B   PA   O3P  P      73.91  30.0  1
 D69  Var_39    C4'   C5'  O5'  P    -154.73  30.0  2
 D69  Var_40    O5'   P    O3P  PA     62.16  30.0  3
 D69  Var_41    O1P   P    O3P  PA   -170.51  30.0  3
 D69  Var_42    O2P   P    O3P  PA    -41.03  30.0  3
 D69  Var_43    C5B   O5B  PA   O1A   -42.10  30.0  3
 D69  Var_44    C5'   O5'  P    O1P   -63.33  30.0  1
 D69  Var_45    C5B   O5B  PA   O2A  -172.19  30.0  3
 D69  Var_46    C5'   O5'  P    O2P   168.05  30.0  1
 D69  Var_47    C5'   O5'  P    O3P    58.41  30.0  1
 D69  Var_48    C5B   O5B  PA   O3P    77.85  30.0  3
 D69  Var_49    CAM   CAL  CAO  NAA    34.91  30.0  3
 D69  Var_50    CAN   CAO  CAL  CAM  -146.62  30.0  1
 D69  Var_51    HNAA  NAA  CAO  CAL   177.84   0.0  2
 D69  Var_52    HNAA  NAA  CAO  CAN    -0.43   0.0  2
 D69  Var_53    H5'   C5'  O5'  P      85.50  30.0  2
 D69  Var_54    H5'A  C5'  O5'  P     -34.05  30.0  2
 D69  Var_55    H5B   C5B  O5B  PA      2.26  30.0  3
 D69  Var_56    H5BA  C5B  O5B  PA   -116.07  30.0  3
 D69  Var_57    HAL   CAL  CAO  NAA   -85.98  30.0  3
 D69  Var_58    HALA  CAL  CAO  NAA   160.29  30.0  3
 D69  Var_59    HAN   CAN  CAO  NAA   130.07  30.0  3
 D69  Var_60    HANA  CAN  CAO  NAA  -116.87  30.0  3
 D69  Var_61    HAN   CAN  CAO  CAL   -48.29  30.0  3
 D69  Var_62    HANA  CAN  CAO  CAL    64.77  30.0  3
 D69  Var_63    HAL   CAL  CAO  CAN    92.50  30.0  3
 D69  Var_64    HALA  CAL  CAO  CAN   -21.23  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
 D69  chir_03  C10  N1   C4X  N10  positiv
 D69  chir_04  C1B  C2B  N9A  O4B  positiv
 D69  chir_05  C2'  C1'  O2'  C3'  positiv
 D69  chir_06  C2B  C1B  O2B  C3B  positiv
 D69  chir_07  C3'  C2'  O3'  C4'  positiv
 D69  chir_08  C3B  C2B  O3B  C4B  positiv
 D69  chir_09  C4'  C3'  O4'  C5'  positiv
 D69  chir_10  C4B  C3B  C5B  O4B  negativ
 D69  chir_11  C4X  N5   C10  C4   negativ
 D69  chir_12  CAM  C4X  CAL  CAP  negativ
 D69  chir_13  P    O5'  O1P  O2P  both
 D69  chir_14  PA   O2A  O5B  O3P  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
 D69  plan-1  CAL   0.020
 D69  plan-1  CAO   0.020
 D69  plan-1  HNAA  0.020
 D69  plan-1  NAA   0.020
 D69  plan-1  CAN   0.020
 D69  plan-2  CAB   0.020
 D69  plan-2  CAD   0.020
 D69  plan-2  CAE   0.020
 D69  plan-2  CAH   0.020
 D69  plan-2  CAI   0.020
 D69  plan-2  CAM   0.020
 D69  plan-2  CAP   0.020
 D69  plan-2  HAD   0.020
 D69  plan-2  HAE   0.020
 D69  plan-2  HAH   0.020
 D69  plan-2  HAI   0.020
 D69  plan-2  HAB   0.020
 D69  plan-3  N5    0.020
 D69  plan-3  C6    0.020
 D69  plan-3  C7    0.020
 D69  plan-3  C8    0.020
 D69  plan-3  C9    0.020
 D69  plan-3  N10   0.020
 D69  plan-3  C5X   0.020
 D69  plan-3  C8M   0.020
 D69  plan-3  C9A   0.020
 D69  plan-3  H6    0.020
 D69  plan-3  H9    0.020
 D69  plan-3  C7M   0.020
 D69  plan-4  CAC   0.020
 D69  plan-4  CAF   0.020
 D69  plan-4  CAG   0.020
 D69  plan-4  CAJ   0.020
 D69  plan-4  CAK   0.020
 D69  plan-4  CAQ   0.020
 D69  plan-4  HAF   0.020
 D69  plan-4  HAG   0.020
 D69  plan-4  HAJ   0.020
 D69  plan-4  HAK   0.020
 D69  plan-4  CAN   0.020
 D69  plan-4  HAC   0.020
 D69  plan-5  N1A   0.020
 D69  plan-5  C1B   0.020
 D69  plan-5  C2A   0.020
 D69  plan-5  N3A   0.020
 D69  plan-5  C4A   0.020
 D69  plan-5  C5A   0.020
 D69  plan-5  C6A   0.020
 D69  plan-5  N6A   0.020
 D69  plan-5  N7A   0.020
 D69  plan-5  C8A   0.020
 D69  plan-5  N9A   0.020
 D69  plan-5  H2A   0.020
 D69  plan-5  H8A   0.020
 D69  plan-6  C6A   0.020
 D69  plan-6  N6A   0.020
 D69  plan-6  HN6A  0.020
 D69  plan-6  HN6B  0.020
 D69  plan-7  N1    0.020
 D69  plan-7  C2    0.020
 D69  plan-7  O2    0.020
 D69  plan-7  N3    0.020
 D69  plan-7  C4    0.020
 D69  plan-7  O4    0.020
 D69  plan-7  C10   0.020
 D69  plan-7  C4X   0.020
 D69  plan-7  HN1   0.020
 D69  plan-7  HN3   0.020

