# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Oct  5 10:48:19 2022
#   Inital geometry file: a 255 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)[C@]67[C@H](C[C@@H](O)N7c2cc1C)c8c(F)c(F)c(F)c(F)c8F
#
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
 2PF  2PF  "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(1R,3R,3aS)-1-hydroxy-10,11-dimethyl-4,6-dioxo-3-(pentafluorophenyl)-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate"  ligand  106  68  .  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_2PF
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
 2PF  C1'   C  CH1    0   0.196  -21.8143  38.2276  22.5835
 2PF  C2'   C  CH1    0  -0.003  -21.5297  39.5551  21.8832
 2PF  O2'   O  OH1    0  -0.627  -20.1690  39.8333  21.9493
 2PF  C3'   C  CH1    0  -0.098  -22.4679  40.4967  22.6374
 2PF  O3'   O  OH1    0  -0.690  -21.8641  40.8289  23.8585
 2PF  C4'   C  CH1    0   0.040  -23.6865  39.5879  22.8296
 2PF  O4'   O  O2     0  -0.500  -23.1772  38.2560  22.9079
 2PF  C5'   C  CH2    0  -0.227  -24.6958  39.6425  21.6930
 2PF  O5'   O  O2     0  -0.594  -25.3614  40.9091  21.7448
 2PF  CAA   C  CR6    0   0.463  -31.4626  48.6850  12.9871
 2PF  FAA   F  F      0  -0.151  -30.1701  48.3747  12.9281
 2PF  PAA   P  P      0   1.413  -25.4508  41.8170  20.4402
 2PF  CAB   C  CR6    0  -0.311  -31.8717  49.8343  13.6570
 2PF  OAB   O  OH1    0  -0.643  -26.3097  42.9956  21.0099
 2PF  CAC   C  CR6    0   0.210  -32.3496  47.8162  12.3823
 2PF  FAC   F  F      0  -0.310  -31.9082  46.7310  11.7605
 2PF  OAC   O  O      0  -0.675  -24.1859  42.1019  19.7424
 2PF  CAD   C  CR6    0   0.374  -33.2412  50.0747  13.6683
 2PF  CAE   C  CR6    0   0.305  -33.7038  48.0849  12.4271
 2PF  FAE   F  F      0  -0.260  -34.5697  47.2546  11.8682
 2PF  CAF   C  CR6    0   0.248  -34.1496  49.2230  13.0696
 2PF  NAI   N  NR5    0  -0.273  -21.5385  37.0707  21.7698
 2PF  CAJ   C  CR56   0   0.393  -20.5341  36.1657  21.9641
 2PF  NAK   N  N      0  -0.531  -19.6336  36.1317  22.9429
 2PF  CAL   C  CR16   0   0.012  -18.8140  35.1025  22.8164
 2PF  NAM   N  N      0  -0.476  -18.7983  34.1699  21.8687
 2PF  CAN   C  CR6    0   0.353  -19.7089  34.2186  20.8897
 2PF  NAO   N  NH2    0  -0.741  -19.6940  33.2822  19.9405
 2PF  CAP   C  CR56   0   0.070  -20.6482  35.2664  20.9154
 2PF  NAQ   N  N      0  -0.496  -21.6925  35.6065  20.0939
 2PF  CAR   C  CR15   0  -0.007  -22.1916  36.6781  20.6316
 2PF  OAW   O  O2     0  -0.766  -26.4065  40.9602  19.4299
 2PF  PAX   P  P      0   1.438  -28.0092  40.7230  19.4275
 2PF  OAY   O  O      0  -0.612  -28.3631  39.7139  18.4203
 2PF  OAZ   O  OH1    0  -0.639  -28.4278  40.4750  20.9372
 2PF  OBA   O  O2     0  -0.624  -28.6134  42.1799  19.2587
 2PF  CBB   C  CH2    0  -0.179  -28.4221  42.9012  18.0322
 2PF  CBC   C  CH1    0  -0.058  -28.3147  44.3696  18.3734
 2PF  OBD   O  OH1    0  -0.715  -27.1429  44.5597  19.1537
 2PF  CBE   C  CH1    0   0.048  -28.2334  45.2260  17.0929
 2PF  OBF   O  OH1    0  -0.574  -29.2329  44.8497  16.1781
 2PF  CBG   C  CH1    0   0.033  -28.4679  46.7086  17.4115
 2PF  OBH   O  OH1    0  -0.487  -27.5877  47.0946  18.4540
 2PF  CBI   C  CH2    0  -0.407  -28.2617  47.5518  16.1552
 2PF  NBJ   N  NT     0  -0.485  -28.7599  48.9250  16.2617
 2PF  CBK   C  C      0   0.528  -30.0745  49.1149  16.1112
 2PF  NBL   N  N      0  -0.590  -30.8787  48.1009  16.0505
 2PF  CBM   C  C      0   0.599  -32.2233  48.2756  16.1856
 2PF  OBN   O  O      0  -0.444  -33.0267  47.3910  15.9927
 2PF  NBO   N  NH1    0  -0.704  -32.6674  49.5237  16.6455
 2PF  CBP   C  C      0   0.619  -31.9163  50.6538  16.6354
 2PF  OBQ   O  O      0  -0.482  -32.2769  51.7065  17.1078
 2PF  CBR   C  CT     0  -0.113  -30.5988  50.4976  15.8770
 2PF  NBS   N  NT     0  -0.402  -29.7029  51.5711  16.1708
 2PF  CBT   C  CR6    0   0.265  -27.9110  49.9976  16.6326
 2PF  CBU   C  CR6   -1   0.216  -28.4116  51.3008  16.6098
 2PF  CBV   C  CR16   0  -0.407  -26.6066  49.7826  17.0656
 2PF  CBW   C  CR16   0  -0.298  -27.5847  52.3434  17.0178
 2PF  CBX   C  CR6    0  -0.089  -26.2743  52.1334  17.4226
 2PF  CBY   C  CH3    0  -0.730  -25.4178  53.2896  17.8427
 2PF  CBZ   C  CH1    0  -0.301  -30.8372  50.6948  14.3244
 2PF  CCA   C  CH2    0  -0.568  -30.9429  52.2138  14.2409
 2PF  CCB   C  CH1    0   0.203  -29.9233  52.7122  15.2773
 2PF  OCC   O  OH1    0  -0.712  -30.3097  53.8711  15.9401
 2PF  CCE   C  CR6    0   0.250  -25.7768  50.8272  17.4511
 2PF  H1'   H  HCH1   0   0.245  -21.1890  38.1321  23.4777
 2PF  H2'   H  HCH1   0   0.257  -21.8803  39.4905  20.8433
 2PF  HO2'  H  HOH1   0   0.465  -19.9719  40.5718  21.3643
 2PF  H3'   H  HCH1   0   0.269  -22.7138  41.3878  22.0483
 2PF  HO3'  H  HOH1   0   0.455  -22.4619  41.4026  24.3492
 2PF  H4'   H  HCH1   0   0.326  -24.2015  39.8253  23.7667
 2PF  H5'   H  HCH2   0   0.261  -24.2073  39.4792  20.7270
 2PF  H5'A  H  HCH2   0   0.281  -25.4449  38.8596  21.8214
 2PF  HOAB  H  HOH1   0   0.507  -26.6533  43.6593  20.3328
 2PF  HAL   H  HCR6   0   0.302  -18.0501  35.0034  23.5804
 2PF  HNAO  H  HNH2   0   0.382  -19.0041  32.5510  19.9607
 2PF  HNAA  H  HNH2   0   0.393  -20.3625  33.2861  19.1902
 2PF  HAR   H  HCR5   0   0.320  -23.0420  37.2223  20.2492
 2PF  HOAZ  H  HOH1   0   0.527  -28.3888  39.5488  21.2158
 2PF  HBB   H  HCH2   0   0.251  -27.5186  42.5716  17.5090
 2PF  HBBA  H  HCH2   0   0.264  -29.2800  42.7211  17.3870
 2PF  HBC   H  HCH1   0   0.261  -29.2090  44.6609  18.9426
 2PF  HOBD  H  HOH1   0   0.419  -27.0370  45.5223  19.2726
 2PF  HBE   H  HCH1   0   0.164  -27.2281  45.0944  16.6680
 2PF  HOBF  H  HOH1   0   0.466  -28.8507  44.2868  15.4995
 2PF  HBG   H  HCH1   0   0.087  -29.5063  46.8065  17.7435
 2PF  HOBH  H  HOH1   0   0.478  -28.0025  47.7755  18.9955
 2PF  HBI   H  HCH2   0   0.268  -27.2074  47.5862  15.8899
 2PF  HBIA  H  HCH2   0   0.281  -28.7807  47.0859  15.3203
 2PF  HNBO  H  HNH1   0   0.442  -33.6200  49.5808  16.9864
 2PF  HBV   H  HCR6   0   0.259  -26.2097  48.7810  17.1226
 2PF  HBW   H  HCR6   0   0.292  -27.9813  53.3507  17.0282
 2PF  HBY   H  HCH3   0   0.279  -25.0874  53.1865  18.8785
 2PF  HBYA  H  HCH3   0   0.237  -24.5154  53.3585  17.2316
 2PF  HBYB  H  HCH3   0   0.264  -25.9524  54.2340  17.7554
 2PF  HBZ   H  HCH1   0   0.345  -29.8726  50.4364  13.8806
 2PF  HCA   H  HCH2   0   0.289  -30.6876  52.5680  13.2434
 2PF  HCAA  H  HCH2   0   0.318  -31.9352  52.5887  14.4782
 2PF  HCB   H  HCH1   0   0.293  -28.9760  52.9570  14.7907
 2PF  HOCC  H  HOH1   0   0.452  -31.1199  53.6795  16.4303
 2PF  HCD   H  HCH3   0   0.231  -23.6397  51.0666  17.2971
 2PF  HCDA  H  HCH3   0   0.246  -24.2192  50.8825  18.9404
 2PF  HCDB  H  HCH3   0   0.273  -24.1500  49.4829  17.8746
 2PF  CCD   C  CH3    0  -0.818  -24.3771  50.5473  17.9129
 2PF  FAB   F  F      0  -0.315  -33.7428  51.1286  14.3060
 2PF  FAD   F  F      0  -0.288  -35.4482  49.4919  13.1180

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
 2PF  O4'  C1'   single    1.401  0.020  1.401
 2PF  NAI  C1'   single    1.441  0.020  1.441
 2PF  C2'  C1'   single    1.528  0.020  1.528
 2PF  C1'  H1'   single    0.970  0.020  1.090
 2PF  C2'  C3'   single    1.528  0.020  1.528
 2PF  C2'  O2'   single    1.390  0.020  1.390
 2PF  C2'  H2'   single    0.970  0.020  1.090
 2PF  O2'  HO2'  single    0.850  0.020  0.980
 2PF  C4'  C3'   single    1.532  0.020  1.532
 2PF  C3'  O3'   single    1.402  0.020  1.402
 2PF  C3'  H3'   single    0.970  0.020  1.090
 2PF  O3'  HO3'  single    0.850  0.020  0.980
 2PF  C5'  C4'   single    1.521  0.020  1.521
 2PF  O4'  C4'   single    1.428  0.020  1.428
 2PF  C4'  H4'   single    0.970  0.020  1.090
 2PF  C5'  O5'   single    1.432  0.020  1.432
 2PF  C5'  H5'   single    0.970  0.020  1.090
 2PF  C5'  H5'A  single    0.970  0.020  1.090
 2PF  PAA  O5'   single    1.592  0.020  1.592
 2PF  CAC  CAA   aromatic  1.381  0.020  1.381
 2PF  CAA  FAA   single    1.331  0.020  1.331
 2PF  CAA  CAB   aromatic  1.392  0.020  1.392
 2PF  OAW  PAA   single    1.633  0.020  1.633
 2PF  OAC  PAA   double    1.472  0.020  1.472
 2PF  PAA  OAB   single    1.566  0.020  1.566
 2PF  CAD  CAB   aromatic  1.390  0.020  1.390
 2PF  CAB  CBZ   single    1.502  0.020  1.502
 2PF  CAD  FAB   single    1.330  0.020  1.330
 2PF  OAB  HOAB  single    0.850  0.020  0.980
 2PF  FAC  CAC   single    1.326  0.020  1.326
 2PF  CAE  CAC   aromatic  1.381  0.020  1.381
 2PF  CAF  CAD   aromatic  1.382  0.020  1.382
 2PF  FAD  CAF   single    1.327  0.020  1.327
 2PF  FAE  CAE   single    1.323  0.020  1.323
 2PF  CAE  CAF   aromatic  1.381  0.020  1.381
 2PF  CAR  NAI   single    1.370  0.020  1.370
 2PF  NAI  CAJ   single    1.366  0.020  1.366
 2PF  CAP  CAJ   aromatic  1.386  0.020  1.386
 2PF  CAJ  NAK   aromatic  1.330  0.020  1.330
 2PF  NAK  CAL   aromatic  1.322  0.020  1.322
 2PF  NAM  CAL   aromatic  1.330  0.020  1.330
 2PF  CAL  HAL   single    0.930  0.020  1.080
 2PF  CAN  NAM   aromatic  1.338  0.020  1.338
 2PF  NAO  CAN   single    1.333  0.020  1.333
 2PF  CAP  CAN   aromatic  1.407  0.020  1.407
 2PF  NAO  HNAO  single    0.860  0.020  1.020
 2PF  NAO  HNAA  single    0.860  0.020  1.020
 2PF  NAQ  CAP   single    1.372  0.020  1.372
 2PF  NAQ  CAR   double    1.299  0.020  1.299
 2PF  CAR  HAR   single    0.930  0.020  1.080
 2PF  OAW  PAX   single    1.620  0.020  1.620
 2PF  OAY  PAX   double    1.469  0.020  1.469
 2PF  PAX  OBA   single    1.586  0.020  1.586
 2PF  PAX  OAZ   single    1.586  0.020  1.586
 2PF  OAZ  HOAZ  single    0.850  0.020  0.980
 2PF  CBB  OBA   single    1.436  0.020  1.436
 2PF  CBB  CBC   single    1.511  0.020  1.511
 2PF  CBB  HBB   single    0.970  0.020  1.090
 2PF  CBB  HBBA  single    0.970  0.020  1.090
 2PF  CBE  CBC   single    1.543  0.020  1.543
 2PF  CBC  OBD   single    1.421  0.020  1.421
 2PF  CBC  HBC   single    0.970  0.020  1.090
 2PF  OBD  HOBD  single    0.850  0.020  0.980
 2PF  OBF  CBE   single    1.406  0.020  1.406
 2PF  CBE  CBG   single    1.534  0.020  1.534
 2PF  CBE  HBE   single    0.970  0.020  1.090
 2PF  OBF  HOBF  single    0.850  0.020  0.980
 2PF  CBI  CBG   single    1.527  0.020  1.527
 2PF  CBG  OBH   single    1.418  0.020  1.418
 2PF  CBG  HBG   single    0.970  0.020  1.090
 2PF  OBH  HOBH  single    0.850  0.020  0.980
 2PF  CBI  NBJ   single    1.465  0.020  1.465
 2PF  CBI  HBI   single    0.970  0.020  1.090
 2PF  CBI  HBIA  single    0.970  0.020  1.090
 2PF  NBJ  CBK   single    1.337  0.020  1.337
 2PF  NBJ  CBT   single    1.417  0.020  1.417
 2PF  NBL  CBK   double    1.296  0.020  1.296
 2PF  CBR  CBK   single    1.497  0.020  1.497
 2PF  NBL  CBM   single    1.363  0.020  1.363
 2PF  OBN  CBM   double    1.210  0.020  1.210
 2PF  CBM  NBO   single    1.402  0.020  1.402
 2PF  NBO  CBP   single    1.357  0.020  1.357
 2PF  NBO  HNBO  single    0.860  0.020  1.020
 2PF  CBR  CBP   single    1.528  0.020  1.528
 2PF  CBP  OBQ   double    1.209  0.020  1.209
 2PF  CBZ  CBR   single    1.583  0.020  1.583
 2PF  CBR  NBS   single    1.429  0.020  1.429
 2PF  CCB  NBS   single    1.466  0.020  1.466
 2PF  CBU  NBS   single    1.390  0.020  1.390
 2PF  CBV  CBT   aromatic  1.391  0.020  1.391
 2PF  CBT  CBU   aromatic  1.396  0.020  1.396
 2PF  CBU  CBW   aromatic  1.392  0.020  1.392
 2PF  CBV  CCE   aromatic  1.389  0.020  1.389
 2PF  CBV  HBV   single    0.930  0.020  1.080
 2PF  CBX  CBW   aromatic  1.388  0.020  1.388
 2PF  CBW  HBW   single    0.930  0.020  1.080
 2PF  CCE  CBX   aromatic  1.398  0.020  1.398
 2PF  CBX  CBY   single    1.499  0.020  1.499
 2PF  CBY  HBY   single    0.970  0.020  1.090
 2PF  CBY  HBYA  single    0.970  0.020  1.090
 2PF  CBY  HBYB  single    0.970  0.020  1.090
 2PF  CBZ  CCA   single    1.525  0.020  1.525
 2PF  CBZ  HBZ   single    0.970  0.020  1.090
 2PF  CCA  CCB   single    1.537  0.020  1.537
 2PF  CCA  HCA   single    0.970  0.020  1.090
 2PF  CCA  HCAA  single    0.970  0.020  1.090
 2PF  CCB  OCC   single    1.390  0.020  1.390
 2PF  CCB  HCB   single    0.970  0.020  1.090
 2PF  OCC  HOCC  single    0.850  0.020  0.980
 2PF  CCD  CCE   single    1.500  0.020  1.500
 2PF  CCD  HCD   single    0.970  0.020  1.090
 2PF  CCD  HCDA  single    0.970  0.020  1.090
 2PF  CCD  HCDB  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
 2PF  H1'   C1'  NAI   106.36  3.000
 2PF  H1'   C1'  O4'   111.60  3.000
 2PF  NAI   C1'  O4'   109.46  3.000
 2PF  H1'   C1'  C2'   110.10  3.000
 2PF  NAI   C1'  C2'   113.77  3.000
 2PF  O4'   C1'  C2'   105.65  3.000
 2PF  H2'   C2'  C3'   107.89  3.000
 2PF  H2'   C2'  O2'   111.65  3.000
 2PF  C3'   C2'  O2'   117.00  3.000
 2PF  H2'   C2'  C1'   108.85  3.000
 2PF  O2'   C2'  C1'   109.54  3.000
 2PF  C3'   C2'  C1'   101.23  3.000
 2PF  HO2'  O2'  C2'   108.97  3.000
 2PF  H3'   C3'  C4'   111.79  3.000
 2PF  H3'   C3'  O3'   111.84  3.000
 2PF  C4'   C3'  O3'   111.95  3.000
 2PF  H3'   C3'  C2'   111.92  3.000
 2PF  O3'   C3'  C2'   108.14  3.000
 2PF  C4'   C3'  C2'   100.65  3.000
 2PF  HO3'  O3'  C3'   108.51  3.000
 2PF  H4'   C4'  C5'   108.64  3.000
 2PF  H4'   C4'  O4'   108.84  3.000
 2PF  C5'   C4'  O4'   108.12  3.000
 2PF  H4'   C4'  C3'   110.65  3.000
 2PF  O4'   C4'  C3'   106.04  3.000
 2PF  C5'   C4'  C3'   114.37  3.000
 2PF  C4'   O4'  C1'   110.68  3.000
 2PF  H5'A  C5'  H5'   107.65  3.000
 2PF  H5'A  C5'  O5'   108.14  3.000
 2PF  H5'   C5'  O5'   111.79  3.000
 2PF  H5'A  C5'  C4'   110.00  3.000
 2PF  H5'   C5'  C4'   110.98  3.000
 2PF  O5'   C5'  C4'   108.25  3.000
 2PF  PAA   O5'  C5'   120.06  3.000
 2PF  CAC   CAA  CAB   122.79  3.000
 2PF  CAB   CAA  FAA   119.96  3.000
 2PF  CAC   CAA  FAA   117.24  3.000
 2PF  OAW   PAA  OAC   108.12  3.000
 2PF  OAC   PAA  OAB   119.87  3.000
 2PF  OAW   PAA  OAB   107.39  3.000
 2PF  OAB   PAA  O5'    99.32  3.000
 2PF  OAC   PAA  O5'   116.78  3.000
 2PF  OAW   PAA  O5'   103.92  3.000
 2PF  CBZ   CAB  CAD   125.15  3.000
 2PF  CBZ   CAB  CAA   118.98  3.000
 2PF  CAD   CAB  CAA   115.86  3.000
 2PF  HOAB  OAB  PAA   115.98  3.000
 2PF  CAE   CAC  FAC   120.04  3.000
 2PF  CAE   CAC  CAA   119.54  3.000
 2PF  FAC   CAC  CAA   120.41  3.000
 2PF  CAF   CAD  FAB   116.63  3.000
 2PF  CAF   CAD  CAB   122.51  3.000
 2PF  FAB   CAD  CAB   120.82  3.000
 2PF  CAF   CAE  FAE   120.16  3.000
 2PF  CAF   CAE  CAC   119.46  3.000
 2PF  FAE   CAE  CAC   120.38  3.000
 2PF  CAE   CAF  FAD   119.99  3.000
 2PF  CAE   CAF  CAD   119.83  3.000
 2PF  FAD   CAF  CAD   120.18  3.000
 2PF  CAR   NAI  CAJ   106.20  3.000
 2PF  CAJ   NAI  C1'   126.32  3.000
 2PF  CAR   NAI  C1'   127.45  3.000
 2PF  CAP   CAJ  NAK   126.56  3.000
 2PF  NAK   CAJ  NAI   128.27  3.000
 2PF  CAP   CAJ  NAI   105.17  3.000
 2PF  CAL   NAK  CAJ   111.67  3.000
 2PF  HAL   CAL  NAM   115.44  3.000
 2PF  HAL   CAL  NAK   116.13  3.000
 2PF  NAM   CAL  NAK   128.44  3.000
 2PF  CAN   NAM  CAL   119.20  3.000
 2PF  CAP   CAN  NAO   122.91  3.000
 2PF  CAP   CAN  NAM   117.90  3.000
 2PF  NAO   CAN  NAM   119.19  3.000
 2PF  HNAA  NAO  HNAO  118.31  3.000
 2PF  HNAA  NAO  CAN   121.42  3.000
 2PF  HNAO  NAO  CAN   120.27  3.000
 2PF  NAQ   CAP  CAN   132.99  3.000
 2PF  NAQ   CAP  CAJ   110.79  3.000
 2PF  CAN   CAP  CAJ   116.23  3.000
 2PF  CAR   NAQ  CAP   104.43  3.000
 2PF  HAR   CAR  NAQ   124.89  3.000
 2PF  HAR   CAR  NAI   121.70  3.000
 2PF  NAQ   CAR  NAI   113.41  3.000
 2PF  PAX   OAW  PAA   131.03  3.000
 2PF  OBA   PAX  OAZ    98.31  3.000
 2PF  OAZ   PAX  OAY   118.79  3.000
 2PF  OBA   PAX  OAY   117.79  3.000
 2PF  OAZ   PAX  OAW   106.41  3.000
 2PF  OBA   PAX  OAW   104.03  3.000
 2PF  OAY   PAX  OAW   109.87  3.000
 2PF  HOAZ  OAZ  PAX   114.39  3.000
 2PF  CBB   OBA  PAX   120.11  3.000
 2PF  HBBA  CBB  HBB   108.51  3.000
 2PF  HBBA  CBB  CBC   110.52  3.000
 2PF  HBB   CBB  CBC   109.98  3.000
 2PF  HBBA  CBB  OBA   108.56  3.000
 2PF  HBB   CBB  OBA   111.52  3.000
 2PF  CBC   CBB  OBA   107.74  3.000
 2PF  HBC   CBC  CBE   109.00  3.000
 2PF  HBC   CBC  OBD   110.56  3.000
 2PF  CBE   CBC  OBD   109.77  3.000
 2PF  HBC   CBC  CBB   108.45  3.000
 2PF  OBD   CBC  CBB   108.22  3.000
 2PF  CBE   CBC  CBB   110.84  3.000
 2PF  HOBD  OBD  CBC   106.77  3.000
 2PF  HBE   CBE  CBG   109.61  3.000
 2PF  HBE   CBE  OBF   111.50  3.000
 2PF  CBG   CBE  OBF   106.56  3.000
 2PF  HBE   CBE  CBC   107.61  3.000
 2PF  CBG   CBE  CBC   110.86  3.000
 2PF  OBF   CBE  CBC   110.73  3.000
 2PF  HOBF  OBF  CBE   109.48  3.000
 2PF  HBG   CBG  CBI   109.16  3.000
 2PF  HBG   CBG  OBH   109.97  3.000
 2PF  CBI   CBG  OBH   111.76  3.000
 2PF  HBG   CBG  CBE   107.12  3.000
 2PF  OBH   CBG  CBE   108.71  3.000
 2PF  CBI   CBG  CBE   110.01  3.000
 2PF  HOBH  OBH  CBG   109.77  3.000
 2PF  HBIA  CBI  HBI   106.78  3.000
 2PF  HBIA  CBI  NBJ   107.16  3.000
 2PF  HBI   CBI  NBJ   108.53  3.000
 2PF  HBIA  CBI  CBG   109.30  3.000
 2PF  HBI   CBI  CBG   110.42  3.000
 2PF  NBJ   CBI  CBG   114.33  3.000
 2PF  CBT   NBJ  CBK   120.73  3.000
 2PF  CBT   NBJ  CBI   121.66  3.000
 2PF  CBK   NBJ  CBI   117.36  3.000
 2PF  CBR   CBK  NBL   119.87  3.000
 2PF  CBR   CBK  NBJ   119.55  3.000
 2PF  NBL   CBK  NBJ   120.30  3.000
 2PF  CBM   NBL  CBK   120.50  3.000
 2PF  NBO   CBM  OBN   119.51  3.000
 2PF  NBO   CBM  NBL   117.33  3.000
 2PF  OBN   CBM  NBL   123.05  3.000
 2PF  HNBO  NBO  CBP   118.42  3.000
 2PF  HNBO  NBO  CBM   117.26  3.000
 2PF  CBP   NBO  CBM   124.30  3.000
 2PF  CBR   CBP  OBQ   122.69  3.000
 2PF  OBQ   CBP  NBO   123.86  3.000
 2PF  CBR   CBP  NBO   113.32  3.000
 2PF  CBZ   CBR  NBS   101.68  3.000
 2PF  NBS   CBR  CBP   111.21  3.000
 2PF  CBZ   CBR  CBP   110.13  3.000
 2PF  NBS   CBR  CBK   116.24  3.000
 2PF  CBZ   CBR  CBK   108.73  3.000
 2PF  CBP   CBR  CBK   108.58  3.000
 2PF  CCB   NBS  CBU   118.90  3.000
 2PF  CBU   NBS  CBR   120.08  3.000
 2PF  CCB   NBS  CBR   111.43  3.000
 2PF  CBV   CBT  CBU   119.05  3.000
 2PF  CBU   CBT  NBJ   119.17  3.000
 2PF  CBV   CBT  NBJ   121.74  3.000
 2PF  CBW   CBU  CBT   118.77  3.000
 2PF  CBW   CBU  NBS   119.91  3.000
 2PF  CBT   CBU  NBS   121.31  3.000
 2PF  HBV   CBV  CCE   117.63  3.000
 2PF  HBV   CBV  CBT   120.33  3.000
 2PF  CCE   CBV  CBT   122.04  3.000
 2PF  HBW   CBW  CBX   118.95  3.000
 2PF  HBW   CBW  CBU   118.83  3.000
 2PF  CBX   CBW  CBU   122.22  3.000
 2PF  CCE   CBX  CBY   120.77  3.000
 2PF  CBY   CBX  CBW   120.31  3.000
 2PF  CCE   CBX  CBW   118.91  3.000
 2PF  HBYB  CBY  HBYA  107.83  3.000
 2PF  HBYB  CBY  HBY   107.85  3.000
 2PF  HBYA  CBY  HBY   106.66  3.000
 2PF  HBYB  CBY  CBX   111.47  3.000
 2PF  HBYA  CBY  CBX   111.35  3.000
 2PF  HBY   CBY  CBX   111.46  3.000
 2PF  HBZ   CBZ  CCA   105.93  3.000
 2PF  HBZ   CBZ  CBR   103.64  3.000
 2PF  CCA   CBZ  CBR   100.85  3.000
 2PF  HBZ   CBZ  CAB   106.98  3.000
 2PF  CCA   CBZ  CAB   119.91  3.000
 2PF  CBR   CBZ  CAB   117.91  3.000
 2PF  HCAA  CCA  HCA   107.57  3.000
 2PF  HCAA  CCA  CCB   110.28  3.000
 2PF  HCA   CCA  CCB   110.90  3.000
 2PF  HCAA  CCA  CBZ   113.26  3.000
 2PF  HCA   CCA  CBZ   110.97  3.000
 2PF  CCB   CCA  CBZ   103.89  3.000
 2PF  HCB   CCB  OCC   105.46  3.000
 2PF  HCB   CCB  CCA   110.33  3.000
 2PF  OCC   CCB  CCA   114.05  3.000
 2PF  HCB   CCB  NBS   108.39  3.000
 2PF  OCC   CCB  NBS   113.59  3.000
 2PF  CCA   CCB  NBS   104.97  3.000
 2PF  HOCC  OCC  CCB   108.04  3.000
 2PF  CCD   CCE  CBX   120.84  3.000
 2PF  CCD   CCE  CBV   120.18  3.000
 2PF  CBX   CCE  CBV   118.98  3.000
 2PF  HCDB  CCD  HCDA  107.63  3.000
 2PF  HCDB  CCD  HCD   107.70  3.000
 2PF  HCDA  CCD  HCD   106.68  3.000
 2PF  HCDB  CCD  CCE   111.47  3.000
 2PF  HCDA  CCD  CCE   111.54  3.000
 2PF  HCD   CCD  CCE   111.57  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
 2PF  CONST_01  CAF   CAE  CAC  CAA     0.00   0.0  0
 2PF  CONST_02  CAF   CAD  CAB  CAA     0.00   0.0  0
 2PF  CONST_03  CAE   CAC  CAA  CAB     0.00   0.0  0
 2PF  CONST_04  CAE   CAF  CAD  CAB     0.00   0.0  0
 2PF  CONST_05  CAD   CAB  CAA  CAC     0.00   0.0  0
 2PF  CONST_06  CAD   CAF  CAE  CAC     0.00   0.0  0
 2PF  CONST_07  NAM   CAN  CAP  CAJ     0.00   0.0  0
 2PF  CONST_08  NAM   CAL  NAK  CAJ     0.00   0.0  0
 2PF  CONST_09  CAN   CAP  CAJ  NAK     0.00   0.0  0
 2PF  CONST_10  CAN   NAM  CAL  NAK     0.00   0.0  0
 2PF  CONST_11  CAP   CAJ  NAK  CAL     0.00   0.0  0
 2PF  CONST_12  CAP   CAN  NAM  CAL     0.00   0.0  0
 2PF  CONST_13  CBX   CCE  CBV  CBT     0.00   0.0  0
 2PF  CONST_14  CBX   CBW  CBU  CBT     0.00   0.0  0
 2PF  CONST_15  CCE   CBV  CBT  CBU     0.00   0.0  0
 2PF  CONST_16  CCE   CBX  CBW  CBU     0.00   0.0  0
 2PF  CONST_17  CBW   CBU  CBT  CBV     0.00   0.0  0
 2PF  CONST_18  CBW   CBX  CCE  CBV     0.00   0.0  0
 2PF  CONST_19  CBZ   CAB  CAA  CAC   180.00   0.0  0
 2PF  CONST_20  CBZ   CAB  CAD  CAF   180.00   0.0  0
 2PF  CONST_21  NAQ   CAR  NAI  C1'   180.00   0.0  0
 2PF  CONST_22  CAP   CAJ  NAI  C1'   180.00   0.0  0
 2PF  CONST_23  CAP   NAQ  CAR  NAI     0.00   0.0  0
 2PF  CONST_24  NAQ   CAP  CAJ  NAI     0.00   0.0  0
 2PF  CONST_25  NAQ   CAR  NAI  CAJ     0.00   0.0  0
 2PF  CONST_26  CAR   NAQ  CAP  CAJ     0.00   0.0  0
 2PF  CONST_27  CAR   NAI  CAJ  CAP     0.00   0.0  0
 2PF  CONST_28  CBM   NBL  CBK  NBJ   180.00   0.0  0
 2PF  CONST_29  NBO   CBM  NBL  CBK     0.00   0.0  0
 2PF  CONST_30  CBT   NBJ  CBK  NBL   180.00   0.0  0
 2PF  CONST_34  FAE   CAE  CAC  CAA   180.00   0.0  0
 2PF  CONST_35  FAB   CAD  CAB  CAA   180.00   0.0  0
 2PF  CONST_36  CAE   CAC  CAA  FAA   180.00   0.0  0
 2PF  CONST_37  CAD   CAB  CAA  FAA   180.00   0.0  0
 2PF  CONST_38  CBZ   CAB  CAA  FAA     0.00   0.0  0
 2PF  CONST_39  FAC   CAC  CAA  CAB   180.00   0.0  0
 2PF  CONST_40  FAD   CAF  CAD  CAB   180.00   0.0  0
 2PF  CONST_41  CBZ   CAB  CAD  FAB     0.00   0.0  0
 2PF  CONST_42  CAE   CAF  CAD  FAB   180.00   0.0  0
 2PF  CONST_43  FAD   CAF  CAE  CAC   180.00   0.0  0
 2PF  CONST_44  CAF   CAE  CAC  FAC   180.00   0.0  0
 2PF  CONST_45  FAE   CAE  CAF  CAD   180.00   0.0  0
 2PF  CONST_46  NAO   CAN  CAP  CAJ   180.00   0.0  0
 2PF  CONST_47  NAO   CAN  NAM  CAL   180.00   0.0  0
 2PF  CONST_48  NAQ   CAP  CAN  NAO     0.00   0.0  0
 2PF  CONST_49  CCD   CCE  CBV  CBT   180.00   0.0  0
 2PF  CONST_50  CBY   CBX  CBW  CBU   180.00   0.0  0
 2PF  CONST_51  CBY   CBX  CCE  CBV   180.00   0.0  0
 2PF  CONST_52  CCD   CCE  CBX  CBW   180.00   0.0  0
 2PF  CONST_53  NBL   CBK  NBJ  CBI     0.00   0.0  0
 2PF  CONST_54  CBR   CBK  NBJ  CBI   180.00   0.0  0
 2PF  CONST_55  OBN   CBM  NBL  CBK   180.00   0.0  0
 2PF  CONST_56  CBP   NBO  CBM  OBN   180.00   0.0  0
 2PF  CONST_57  HAL   CAL  NAK  CAJ   180.00   0.0  0
 2PF  CONST_58  HAL   CAL  NAM  CAN   180.00   0.0  0
 2PF  CONST_59  HBV   CBV  CBT  NBJ     0.00   0.0  0
 2PF  CONST_60  HBW   CBW  CBU  NBS     0.00   0.0  0
 2PF  CONST_61  HBW   CBW  CBU  CBT   180.00   0.0  0
 2PF  CONST_62  HBV   CBV  CBT  CBU   180.00   0.0  0
 2PF  CONST_63  HBV   CBV  CCE  CBX   180.00   0.0  0
 2PF  CONST_64  HBW   CBW  CBX  CCE   180.00   0.0  0
 2PF  CONST_65  HAR   CAR  NAI  C1'     0.00   0.0  0
 2PF  CONST_66  HAR   CAR  NAI  CAJ   180.00   0.0  0
 2PF  CONST_67  HAR   CAR  NAQ  CAP   180.00   0.0  0
 2PF  CONST_69  HNAO  NAO  CAN  NAM     0.00   0.0  0
 2PF  CONST_70  HNAA  NAO  CAN  NAM   180.00   0.0  0
 2PF  CONST_71  HNAO  NAO  CAN  CAP   180.00   0.0  0
 2PF  CONST_72  HNAA  NAO  CAN  CAP     0.00   0.0  0
 2PF  CONST_73  HNBO  NBO  CBM  OBN     0.00   0.0  0
 2PF  Var_01    CCE   CBV  CBT  NBJ  -178.94  30.0  1
 2PF  Var_02    NBS   CBU  CBT  NBJ    -3.09  30.0  1
 2PF  Var_03    CBW   CBU  CBT  NBJ   177.90  30.0  1
 2PF  Var_04    CBV   CBT  NBJ  CBK   166.32  30.0  1
 2PF  Var_05    CBU   CBT  NBJ  CBK   -11.29  30.0  1
 2PF  Var_06    CBV   CBT  CBU  NBS   179.23  30.0  1
 2PF  Var_07    CBX   CBW  CBU  NBS  -177.84  30.0  1
 2PF  Var_08    CBV   CBT  NBJ  CBI    -7.70  30.0  1
 2PF  Var_09    CBU   CBT  NBJ  CBI   174.69  30.0  1
 2PF  Var_10    OBQ   CBP  NBO  CBM  -175.32  30.0  1
 2PF  Var_11    CBK   NBJ  CBI  CBG   -79.24  30.0  3
 2PF  Var_12    CBT   NBJ  CBI  CBG    94.97  30.0  3
 2PF  Var_13    CCD   CCE  CBX  CBY     0.50  30.0  1
 2PF  Var_14    HBI   CBI  NBJ  CBK   157.02  30.0  2
 2PF  Var_15    HBIA  CBI  NBJ  CBK    42.04  30.0  2
 2PF  Var_16    HNBO  NBO  CBP  OBQ     6.16  30.0  1
 2PF  Var_17    HBI   CBI  NBJ  CBT   -28.77  30.0  2
 2PF  Var_18    HBIA  CBI  NBJ  CBT  -143.74  30.0  2
 2PF  Var_19    HCD   CCD  CCE  CBV   121.48  30.0  2
 2PF  Var_20    HCDA  CCD  CCE  CBV  -119.32  30.0  2
 2PF  Var_21    HCDB  CCD  CCE  CBV     1.03  30.0  2
 2PF  Var_22    HBY   CBY  CBX  CBW   119.21  30.0  2
 2PF  Var_23    HBYA  CBY  CBX  CBW  -121.81  30.0  2
 2PF  Var_24    HBYB  CBY  CBX  CBW    -1.35  30.0  2
 2PF  Var_25    HCD   CCD  CCE  CBX   -59.62  30.0  2
 2PF  Var_26    HCDA  CCD  CCE  CBX    59.58  30.0  2
 2PF  Var_27    HCDB  CCD  CCE  CBX   179.93  30.0  2
 2PF  Var_28    HBW   CBW  CBX  CBY    -1.11  30.0  1
 2PF  Var_29    HBV   CBV  CCE  CCD     0.62  30.0  1
 2PF  Var_30    HBY   CBY  CBX  CCE   -59.79  30.0  2
 2PF  Var_31    HBYA  CBY  CBX  CCE    59.18  30.0  2
 2PF  Var_32    HBYB  CBY  CBX  CCE   179.65  30.0  2
 2PF  Var_33    PAA   O5'  C5'  C4'   128.64  30.0  3
 2PF  Var_34    OAW   PAA  O5'  C5'    66.50  30.0  2
 2PF  Var_35    OAC   PAA  O5'  C5'   -52.44  30.0  2
 2PF  Var_36    OAB   PAA  O5'  C5'   177.16  30.0  2
 2PF  Var_37    PAX   OAW  PAA  O5'    75.39  30.0  1
 2PF  Var_38    OAY   PAX  OAW  PAA  -171.81  30.0  3
 2PF  Var_39    OBA   PAX  OAW  PAA    61.23  30.0  3
 2PF  Var_40    OAZ   PAX  OAW  PAA   -42.00  30.0  3
 2PF  Var_41    PAX   OAW  PAA  OAB   -29.24  30.0  1
 2PF  Var_42    PAX   OAW  PAA  OAC  -159.90  30.0  1
 2PF  Var_43    CBB   OBA  PAX  OAW    67.16  30.0  3
 2PF  Var_44    CBC   CBB  OBA  PAX  -146.67  30.0  2
 2PF  Var_45    CBB   OBA  PAX  OAY   -54.69  30.0  3
 2PF  Var_46    CBB   OBA  PAX  OAZ   176.48  30.0  3
 2PF  Var_47    H5'   C5'  O5'  PAA     6.10  30.0  2
 2PF  Var_48    H5'A  C5'  O5'  PAA  -112.22  30.0  2
 2PF  Var_49    HBB   CBB  OBA  PAX   -25.88  30.0  2
 2PF  Var_50    HBBA  CBB  OBA  PAX    93.61  30.0  2

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
 2PF  chir_01  C1'  O4'  NAI  C2'  negativ
 2PF  chir_02  C2'  O2'  C1'  C3'  negativ
 2PF  chir_03  C3'  O3'  C4'  C2'  positiv
 2PF  chir_04  C4'  O4'  C3'  C5'  negativ
 2PF  chir_07  CBC  CBB  CBE  OBD  positiv
 2PF  chir_08  CBE  OBF  CBC  CBG  positiv
 2PF  chir_09  CBG  OBH  CBE  CBI  positiv
 2PF  chir_10  CBR  CBK  CBP  CBZ  positiv
 2PF  chir_11  NBS  CBU  CCB  CBR  negativ
 2PF  chir_12  CBZ  CCA  CBR  CAB  negativ
 2PF  chir_13  CCB  OCC  NBS  CCA  negativ
 2PF  chir_14  PAA  OAW  OAC  OAB  both
 2PF  chir_15  PAX  OAY  OBA  OAZ  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
 2PF  plan-1  CAA   0.020
 2PF  plan-1  FAA   0.020
 2PF  plan-1  CAB   0.020
 2PF  plan-1  CAC   0.020
 2PF  plan-1  FAC   0.020
 2PF  plan-1  CAD   0.020
 2PF  plan-1  CAE   0.020
 2PF  plan-1  FAE   0.020
 2PF  plan-1  CAF   0.020
 2PF  plan-1  CBZ   0.020
 2PF  plan-1  FAB   0.020
 2PF  plan-1  FAD   0.020
 2PF  plan-2  C1'   0.020
 2PF  plan-2  NAI   0.020
 2PF  plan-2  CAJ   0.020
 2PF  plan-2  NAK   0.020
 2PF  plan-2  CAL   0.020
 2PF  plan-2  NAM   0.020
 2PF  plan-2  CAN   0.020
 2PF  plan-2  NAO   0.020
 2PF  plan-2  CAP   0.020
 2PF  plan-2  NAQ   0.020
 2PF  plan-2  CAR   0.020
 2PF  plan-2  HAL   0.020
 2PF  plan-2  HAR   0.020
 2PF  plan-3  CAN   0.020
 2PF  plan-3  NAO   0.020
 2PF  plan-3  HNAO  0.020
 2PF  plan-3  HNAA  0.020
 2PF  plan-4  NBO   0.020
 2PF  plan-4  CBP   0.020
 2PF  plan-4  OBQ   0.020
 2PF  plan-4  CBR   0.020
 2PF  plan-5  CBI   0.020
 2PF  plan-5  NBJ   0.020
 2PF  plan-5  CBK   0.020
 2PF  plan-5  NBL   0.020
 2PF  plan-5  CBM   0.020
 2PF  plan-5  OBN   0.020
 2PF  plan-5  NBO   0.020
 2PF  plan-5  CBP   0.020
 2PF  plan-5  CBR   0.020
 2PF  plan-5  CBT   0.020
 2PF  plan-5  HNBO  0.020

