# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 05:59:45 2021
#   Inital geometry file: a 228 line input string
#   Ligand name: {4-[(10R,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl]benzyl}phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@H](/C=C/C[C@H](CNC1=O)Cc3cccc4ccccc34)c5ccc(C[P](O)(O)=O)cc5
#
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
 DTF  DTF  '{4-[(10R,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl]benzyl}phosphonic acid'  ligand  94  49  .  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
;

data_comp_DTF
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
 DTF  CBR   C  CR66  0   0.087  -2.6019  -4.4245  14.1493
 DTF  CAU   C  CR16  0  -0.351  -3.7010  -3.5942  13.8117
 DTF  CAL   C  CR16  0  -0.265  -4.7418  -4.0678  13.0581
 DTF  CAK   C  CR16  0  -0.259  -4.7462  -5.4005  12.6005
 DTF  CAS   C  CR16  0  -0.311  -3.7094  -6.2325  12.9199
 DTF  CBQ   C  CR66  0   0.115  -2.6201  -5.7727  13.6979
 DTF  CAT   C  CR16  0  -0.338  -1.5531  -6.6382  14.0352
 DTF  CAM   C  CR16  0  -0.243  -0.5103  -6.1820  14.7899
 DTF  CAP   C  CR16  0  -0.337  -0.4844  -4.8418  15.2244
 DTF  CBP   C  CR6   0   0.127  -1.4913  -3.9604  14.9181
 DTF  CBE   C  CH2   0  -0.549  -1.4010  -2.5273  15.3603
 DTF  CBT   C  CH1   0  -0.253  -1.1163  -1.5494  14.2093
 DTF  CAY   C  CH2   0  -0.478   0.2682  -1.7817  13.5966
 DTF  CAI   C  C1    0  -0.203   0.5106  -0.9716  12.3648
 DTF  CAJ   C  C1    0  -0.179   1.5197  -0.1288  12.1744
 DTF  CBB   C  CH2   0  -0.291  -1.2917  -0.1015  14.6920
 DTF  NBG   N  NH1   0  -0.638  -1.7280   0.7926  13.6439
 DTF  C     C  C     0   0.538  -2.9966   0.8220  13.2374
 DTF  O     O  O     0  -0.501  -3.8942   0.1689  13.7590
 DTF  CA    C  CH1   0  -0.194  -3.3268   1.6936  12.0226
 DTF  CB    C  CH2   0  -0.572  -3.8663   0.7883  10.9051
 DTF  CG    C  C     0   0.531  -2.8130  -0.1793  10.4099
 DTF  OD1   O  O     0  -0.491  -1.8306   0.2194   9.7907
 DTF  ND2   N  NH2   0  -0.791  -3.0072  -1.4658  10.7174
 DTF  N     N  NH1   0  -0.665  -2.2361   2.5011  11.5412
 DTF  CBM   C  C     0   0.591  -1.9480   3.7154  12.0467
 DTF  OAE   O  O     0  -0.472  -2.5579   4.1999  12.9844
 DTF  CBV   C  CT    0  -0.030  -0.8671   4.4964  11.2828
 DTF  CAZ   C  CH2   0  -0.415  -0.3106   5.6470  12.1330
 DTF  CAW   C  CH2   0  -0.441   0.6425   6.5260  11.3319
 DTF  CAV   C  CH2   0  -0.427  -0.0375   7.1029  10.0961
 DTF  CAX   C  CH2   0  -0.452  -0.6277   6.0010   9.2252
 DTF  CBA   C  CH2   0  -0.449  -1.5456   5.0809  10.0265
 DTF  NBI   N  NH1   0  -0.668   0.1938   3.5987  10.8489
 DTF  CBK   C  C     0   0.570   0.9108   2.8315  11.6916
 DTF  OAC   O  O     0  -0.493   0.6187   2.7159  12.8761
 DTF  CBC   C  CH2   0  -0.548   2.0728   2.0922  11.0753
 DTF  CBS   C  CH1   0  -0.426   1.7685   0.5943  10.8792
 DTF  CBO   C  CR6   0   0.189   2.9064  -0.0675  10.1315
 DTF  CAR   C  CR16  0  -0.318   2.6726  -0.7050   8.9183
 DTF  CAO   C  CR16  0  -0.274   3.7001  -1.3374   8.2317
 DTF  CAQ   C  CR16  0  -0.302   4.2034  -0.0804  10.6415
 DTF  CAN   C  CR16  0  -0.271   5.2300  -0.7121   9.9580
 DTF  CBN   C  CR6   0   0.092   4.9910  -1.3573   8.7470
 DTF  CBF   C  CH2   0  -0.818   6.1073  -2.0382   8.0088
 DTF  PBW   P  P     0   1.368   7.0288  -0.8575   7.0045
 DTF  OAG   O  O     0  -0.714   7.6395   0.2924   7.7175
 DTF  OAH   O  OH1   0  -0.746   5.9541  -0.4378   5.8825
 DTF  OAF   O  OH1   0  -0.746   8.0715  -1.8327   6.2639
 DTF  HAU1  H  HCR6  0   0.262  -3.7324  -2.5679  14.1530
 DTF  HAL1  H  HCR6  0   0.259  -5.5718  -3.4156  12.8173
 DTF  HAK1  H  HCR6  0   0.257  -5.5740  -5.7626  12.0049
 DTF  HAS1  H  HCR6  0   0.254  -3.7084  -7.2617  12.5808
 DTF  HAT1  H  HCR6  0   0.253  -1.5778  -7.6643  13.6887
 DTF  HAM1  H  HCR6  0   0.256   0.3040  -6.8440  15.0546
 DTF  HAP1  H  HCR6  0   0.250   0.3586  -4.4982  15.8124
 DTF  HBE1  H  HCH2  0   0.253  -2.3333  -2.2268  15.8475
 DTF  HBE2  H  HCH2  0   0.256  -0.6193  -2.4321  16.1197
 DTF  HBT1  H  HCH1  0   0.251  -1.8609  -1.7272  13.4289
 DTF  HAY1  H  HCH2  0   0.231   1.0408  -1.5831  14.3470
 DTF  HAY2  H  HCH2  0   0.246   0.3560  -2.8415  13.3338
 DTF  HAI1  H  H     0   0.235  -0.2052  -1.1142  11.5590
 DTF  HAJ1  H  H     0   0.232   2.2530   0.0232  12.9639
 DTF  HBB1  H  HCH2  0   0.248  -2.0191  -0.0651  15.5053
 DTF  HBB2  H  HCH2  0   0.252  -0.3519   0.2845  15.0901
 DTF  HAA   H  HNH1  0   0.429  -1.0305   1.3509  13.1744
 DTF  HA1   H  HCH1  0   0.300  -4.1452   2.3495  12.3282
 DTF  HB1   H  HCH2  0   0.280  -4.7488   0.2711  11.2769
 DTF  HB2   H  HCH2  0   0.296  -4.1835   1.4116  10.0673
 DTF  HAE   H  HNH2  0   0.406  -3.8226  -1.7785  11.2152
 DTF  HAD   H  HNH2  0   0.408  -2.3477  -2.1682  10.4212
 DTF  HAB   H  HNH1  0   0.404  -1.7032   2.1428  10.7604
 DTF  HAZ1  H  HCH2  0   0.249   0.1825   5.2569  13.0240
 DTF  HAZ2  H  HCH2  0   0.233  -1.1486   6.2541  12.4814
 DTF  HAW1  H  HCH2  0   0.216   1.5264   5.9523  11.0348
 DTF  HAW2  H  HCH2  0   0.237   1.0059   7.3341  11.9703
 DTF  HAV1  H  HCH2  0   0.234   0.6678   7.7016   9.5155
 DTF  HAV2  H  HCH2  0   0.215  -0.8388   7.7807  10.4083
 DTF  HAX1  H  HCH2  0   0.248  -1.2006   6.4299   8.4006
 DTF  HAX2  H  HCH2  0   0.221   0.1792   5.4291   8.7551
 DTF  HBA1  H  HCH2  0   0.253  -2.4182   5.6496  10.3585
 DTF  HBA2  H  HCH2  0   0.253  -1.9209   4.2723   9.3941
 DTF  HAC   H  HNH1  0   0.409   0.5111   3.6695   9.8951
 DTF  HBC1  H  HCH2  0   0.271   2.3451   2.5283  10.1123
 DTF  HBC2  H  HCH2  0   0.271   2.9301   2.2125  11.7414
 DTF  HBS1  H  HCH1  0   0.278   0.8713   0.5059  10.2589
 DTF  HAR1  H  HCR6  0   0.248   1.6710  -0.7142   8.5043
 DTF  HAO1  H  HCR6  0   0.250   3.4879  -1.8279   7.2895
 DTF  HAQ1  H  HCR6  0   0.251   4.4252   0.4010  11.5870
 DTF  HAN1  H  HCR6  0   0.251   6.2282  -0.7127  10.3788
 DTF  HBF1  H  HCH2  0   0.310   6.8144  -2.4960   8.7045
 DTF  HBF2  H  HCH2  0   0.309   5.7280  -2.8350   7.3658
 DTF  HAH   H  HOH1  0   0.492   6.0293   0.4825   5.5986
 DTF  HAF   H  HOH1  0   0.493   8.8017  -1.3722   5.8284

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
 DTF  CBR  CAU   aromatic  1.418  0.020  1.418
 DTF  CBR  CBQ   aromatic  1.422  0.020  1.422
 DTF  CBR  CBP   aromatic  1.428  0.020  1.428
 DTF  CAU  CAL   aromatic  1.370  0.020  1.370
 DTF  CAU  HAU1  single    0.930  0.020  1.080
 DTF  CAL  CAK   aromatic  1.409  0.020  1.409
 DTF  CAL  HAL1  single    0.930  0.020  1.080
 DTF  CAK  CAS   aromatic  1.367  0.020  1.367
 DTF  CAK  HAK1  single    0.930  0.020  1.080
 DTF  CAS  CBQ   aromatic  1.415  0.020  1.415
 DTF  CAS  HAS1  single    0.930  0.020  1.080
 DTF  CBQ  CAT   aromatic  1.415  0.020  1.415
 DTF  CAT  CAM   aromatic  1.366  0.020  1.366
 DTF  CAT  HAT1  single    0.930  0.020  1.080
 DTF  CAM  CAP   aromatic  1.409  0.020  1.409
 DTF  CAM  HAM1  single    0.930  0.020  1.080
 DTF  CAP  CBP   aromatic  1.373  0.020  1.373
 DTF  CAP  HAP1  single    0.930  0.020  1.080
 DTF  CBP  CBE   single    1.503  0.020  1.503
 DTF  CBE  CBT   single    1.537  0.020  1.537
 DTF  CBE  HBE1  single    0.970  0.020  1.090
 DTF  CBE  HBE2  single    0.970  0.020  1.090
 DTF  CBT  CAY   single    1.532  0.020  1.532
 DTF  CBT  CBB   single    1.536  0.020  1.536
 DTF  CBT  HBT1  single    0.970  0.020  1.090
 DTF  CAY  CAI   single    1.494  0.020  1.494
 DTF  CAY  HAY1  single    0.970  0.020  1.090
 DTF  CAY  HAY2  single    0.970  0.020  1.090
 DTF  CAI  CAJ   double    1.328  0.020  1.328
 DTF  CAI  HAI1  single    0.930  0.020  1.080
 DTF  CAJ  CBS   single    1.504  0.020  1.504
 DTF  CAJ  HAJ1  single    0.930  0.020  1.080
 DTF  CBB  NBG   single    1.445  0.020  1.445
 DTF  CBB  HBB1  single    0.970  0.020  1.090
 DTF  CBB  HBB2  single    0.970  0.020  1.090
 DTF  NBG  C     single    1.332  0.020  1.332
 DTF  NBG  HAA   single    0.860  0.020  1.020
 DTF  C    O     double    1.227  0.020  1.227
 DTF  C    CA    single    1.531  0.020  1.531
 DTF  CA   CB    single    1.536  0.020  1.536
 DTF  CA   N     single    1.440  0.020  1.440
 DTF  CA   HA1   single    0.970  0.020  1.090
 DTF  CB   CG    single    1.514  0.020  1.514
 DTF  CB   HB1   single    0.970  0.020  1.090
 DTF  CB   HB2   single    0.970  0.020  1.090
 DTF  CG   OD1   double    1.228  0.020  1.228
 DTF  CG   ND2   single    1.337  0.020  1.337
 DTF  ND2  HAE   single    0.860  0.020  1.020
 DTF  ND2  HAD   single    0.860  0.020  1.020
 DTF  N    CBM   single    1.347  0.020  1.347
 DTF  N    HAB   single    0.860  0.020  1.020
 DTF  CBM  OAE   double    1.219  0.020  1.219
 DTF  CBM  CBV   single    1.537  0.020  1.537
 DTF  CBV  CAZ   single    1.535  0.020  1.535
 DTF  CBV  CBA   single    1.543  0.020  1.543
 DTF  CBV  NBI   single    1.456  0.020  1.456
 DTF  CAZ  CAW   single    1.524  0.020  1.524
 DTF  CAZ  HAZ1  single    0.970  0.020  1.090
 DTF  CAZ  HAZ2  single    0.970  0.020  1.090
 DTF  CAW  CAV   single    1.524  0.020  1.524
 DTF  CAW  HAW1  single    0.970  0.020  1.090
 DTF  CAW  HAW2  single    0.970  0.020  1.090
 DTF  CAV  CAX   single    1.523  0.020  1.523
 DTF  CAV  HAV1  single    0.970  0.020  1.090
 DTF  CAV  HAV2  single    0.970  0.020  1.090
 DTF  CAX  CBA   single    1.527  0.020  1.527
 DTF  CAX  HAX1  single    0.970  0.020  1.090
 DTF  CAX  HAX2  single    0.970  0.020  1.090
 DTF  CBA  HBA1  single    0.970  0.020  1.090
 DTF  CBA  HBA2  single    0.970  0.020  1.090
 DTF  NBI  CBK   single    1.346  0.020  1.346
 DTF  NBI  HAC   single    0.860  0.020  1.020
 DTF  CBK  OAC   double    1.225  0.020  1.225
 DTF  CBK  CBC   single    1.509  0.020  1.509
 DTF  CBC  CBS   single    1.541  0.020  1.541
 DTF  CBC  HBC1  single    0.970  0.020  1.090
 DTF  CBC  HBC2  single    0.970  0.020  1.090
 DTF  CBS  CBO   single    1.514  0.020  1.514
 DTF  CBS  HBS1  single    0.970  0.020  1.090
 DTF  CBO  CAR   aromatic  1.390  0.020  1.390
 DTF  CBO  CAQ   aromatic  1.394  0.020  1.394
 DTF  CAR  CAO   aromatic  1.388  0.020  1.388
 DTF  CAR  HAR1  single    0.930  0.020  1.080
 DTF  CAO  CBN   aromatic  1.390  0.020  1.390
 DTF  CAO  HAO1  single    0.930  0.020  1.080
 DTF  CAQ  CAN   aromatic  1.386  0.020  1.386
 DTF  CAQ  HAQ1  single    0.930  0.020  1.080
 DTF  CAN  CBN   aromatic  1.393  0.020  1.393
 DTF  CAN  HAN1  single    0.930  0.020  1.080
 DTF  CBN  CBF   single    1.502  0.020  1.502
 DTF  CBF  PBW   single    1.803  0.020  1.803
 DTF  CBF  HBF1  single    0.970  0.020  1.090
 DTF  CBF  HBF2  single    0.970  0.020  1.090
 DTF  PBW  OAG   double    1.484  0.020  1.484
 DTF  PBW  OAH   single    1.609  0.020  1.609
 DTF  PBW  OAF   single    1.608  0.020  1.608
 DTF  OAH  HAH   single    0.850  0.020  0.980
 DTF  OAF  HAF   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
 DTF  CBP   CBR  CBQ   119.28  3.000
 DTF  CBP   CBR  CAU   122.71  3.000
 DTF  CBQ   CBR  CAU   118.01  3.000
 DTF  HAU1  CAU  CAL   118.65  3.000
 DTF  HAU1  CAU  CBR   120.19  3.000
 DTF  CAL   CAU  CBR   121.16  3.000
 DTF  HAL1  CAL  CAK   119.68  3.000
 DTF  HAL1  CAL  CAU   119.78  3.000
 DTF  CAK   CAL  CAU   120.55  3.000
 DTF  HAK1  CAK  CAS   120.33  3.000
 DTF  HAK1  CAK  CAL   119.85  3.000
 DTF  CAS   CAK  CAL   119.82  3.000
 DTF  HAS1  CAS  CBQ   118.67  3.000
 DTF  HAS1  CAS  CAK   120.37  3.000
 DTF  CBQ   CAS  CAK   120.96  3.000
 DTF  CAT   CBQ  CAS   120.85  3.000
 DTF  CAT   CBQ  CBR   119.65  3.000
 DTF  CAS   CBQ  CBR   119.50  3.000
 DTF  HAT1  CAT  CAM   120.70  3.000
 DTF  HAT1  CAT  CBQ   119.07  3.000
 DTF  CAM   CAT  CBQ   120.22  3.000
 DTF  HAM1  CAM  CAP   119.51  3.000
 DTF  HAM1  CAM  CAT   120.35  3.000
 DTF  CAP   CAM  CAT   120.14  3.000
 DTF  HAP1  CAP  CBP   119.21  3.000
 DTF  HAP1  CAP  CAM   118.89  3.000
 DTF  CBP   CAP  CAM   121.90  3.000
 DTF  CBE   CBP  CAP   120.17  3.000
 DTF  CBE   CBP  CBR   121.01  3.000
 DTF  CAP   CBP  CBR   118.80  3.000
 DTF  HBE2  CBE  HBE1  106.02  3.000
 DTF  HBE2  CBE  CBT   109.39  3.000
 DTF  HBE1  CBE  CBT   108.45  3.000
 DTF  HBE2  CBE  CBP   109.29  3.000
 DTF  HBE1  CBE  CBP   109.99  3.000
 DTF  CBT   CBE  CBP   113.43  3.000
 DTF  HBT1  CBT  CBB   107.45  3.000
 DTF  HBT1  CBT  CAY   107.78  3.000
 DTF  CBB   CBT  CAY   111.83  3.000
 DTF  HBT1  CBT  CBE   107.76  3.000
 DTF  CBB   CBT  CBE   110.08  3.000
 DTF  CAY   CBT  CBE   111.74  3.000
 DTF  HAY2  CAY  HAY1  106.46  3.000
 DTF  HAY2  CAY  CAI   108.28  3.000
 DTF  HAY1  CAY  CAI   110.62  3.000
 DTF  HAY2  CAY  CBT   108.37  3.000
 DTF  HAY1  CAY  CBT   109.64  3.000
 DTF  CAI   CAY  CBT   113.22  3.000
 DTF  HAI1  CAI  CAJ   118.50  3.000
 DTF  HAI1  CAI  CAY   115.67  3.000
 DTF  CAJ   CAI  CAY   125.83  3.000
 DTF  HAJ1  CAJ  CBS   116.50  3.000
 DTF  HAJ1  CAJ  CAI   119.77  3.000
 DTF  CBS   CAJ  CAI   123.65  3.000
 DTF  HBB2  CBB  HBB1  106.88  3.000
 DTF  HBB2  CBB  NBG   107.80  3.000
 DTF  HBB1  CBB  NBG   108.57  3.000
 DTF  HBB2  CBB  CBT   110.47  3.000
 DTF  HBB1  CBB  CBT   109.97  3.000
 DTF  NBG   CBB  CBT   112.94  3.000
 DTF  HAA   NBG  C     120.26  3.000
 DTF  HAA   NBG  CBB   118.10  3.000
 DTF  C     NBG  CBB   121.49  3.000
 DTF  CA    C    O     118.86  3.000
 DTF  CA    C    NBG   117.38  3.000
 DTF  O     C    NBG   123.73  3.000
 DTF  HA1   CA   N     108.92  3.000
 DTF  HA1   CA   CB    107.12  3.000
 DTF  N     CA   CB    110.69  3.000
 DTF  HA1   CA   C     106.35  3.000
 DTF  N     CA   C     114.90  3.000
 DTF  CB    CA   C     108.51  3.000
 DTF  HB2   CB   HB1   107.34  3.000
 DTF  HB2   CB   CG    108.43  3.000
 DTF  HB1   CB   CG    111.85  3.000
 DTF  HB2   CB   CA    108.90  3.000
 DTF  HB1   CB   CA    108.44  3.000
 DTF  CG    CB   CA    111.74  3.000
 DTF  ND2   CG   OD1   123.01  3.000
 DTF  ND2   CG   CB    116.03  3.000
 DTF  OD1   CG   CB    120.94  3.000
 DTF  HAD   ND2  HAE   117.35  3.000
 DTF  HAD   ND2  CG    120.53  3.000
 DTF  HAE   ND2  CG    122.08  3.000
 DTF  HAB   N    CBM   119.78  3.000
 DTF  HAB   N    CA    117.31  3.000
 DTF  CBM   N    CA    122.84  3.000
 DTF  CBV   CBM  OAE   122.16  3.000
 DTF  CBV   CBM  N     114.97  3.000
 DTF  OAE   CBM  N     122.69  3.000
 DTF  NBI   CBV  CBA   108.14  3.000
 DTF  NBI   CBV  CAZ   111.29  3.000
 DTF  CBA   CBV  CAZ   109.05  3.000
 DTF  NBI   CBV  CBM   110.33  3.000
 DTF  CBA   CBV  CBM   106.73  3.000
 DTF  CAZ   CBV  CBM   111.13  3.000
 DTF  HAZ2  CAZ  HAZ1  106.57  3.000
 DTF  HAZ2  CAZ  CAW   109.09  3.000
 DTF  HAZ1  CAZ  CAW   110.67  3.000
 DTF  HAZ2  CAZ  CBV   108.38  3.000
 DTF  HAZ1  CAZ  CBV   110.38  3.000
 DTF  CAW   CAZ  CBV   111.58  3.000
 DTF  HAW2  CAW  HAW1  106.12  3.000
 DTF  HAW2  CAW  CAV   110.02  3.000
 DTF  HAW1  CAW  CAV   109.79  3.000
 DTF  HAW2  CAW  CAZ   109.13  3.000
 DTF  HAW1  CAW  CAZ   110.20  3.000
 DTF  CAV   CAW  CAZ   111.44  3.000
 DTF  HAV2  CAV  HAV1  106.55  3.000
 DTF  HAV2  CAV  CAX   109.10  3.000
 DTF  HAV1  CAV  CAX   110.05  3.000
 DTF  HAV2  CAV  CAW   109.25  3.000
 DTF  HAV1  CAV  CAW   110.52  3.000
 DTF  CAX   CAV  CAW   111.26  3.000
 DTF  HAX2  CAX  HAX1  105.52  3.000
 DTF  HAX2  CAX  CBA   110.71  3.000
 DTF  HAX1  CAX  CBA   108.52  3.000
 DTF  HAX2  CAX  CAV   109.74  3.000
 DTF  HAX1  CAX  CAV   110.54  3.000
 DTF  CBA   CAX  CAV   111.64  3.000
 DTF  HBA2  CBA  HBA1  106.65  3.000
 DTF  HBA2  CBA  CAX   110.40  3.000
 DTF  HBA1  CBA  CAX   109.01  3.000
 DTF  HBA2  CBA  CBV   109.99  3.000
 DTF  HBA1  CBA  CBV   107.51  3.000
 DTF  CAX   CBA  CBV   113.03  3.000
 DTF  HAC   NBI  CBK   117.70  3.000
 DTF  HAC   NBI  CBV   117.92  3.000
 DTF  CBK   NBI  CBV   123.56  3.000
 DTF  CBC   CBK  OAC   122.15  3.000
 DTF  CBC   CBK  NBI   115.70  3.000
 DTF  OAC   CBK  NBI   122.12  3.000
 DTF  HBC2  CBC  HBC1  107.34  3.000
 DTF  HBC2  CBC  CBS   109.85  3.000
 DTF  HBC1  CBC  CBS   108.99  3.000
 DTF  HBC2  CBC  CBK   107.54  3.000
 DTF  HBC1  CBC  CBK   110.89  3.000
 DTF  CBS   CBC  CBK   112.10  3.000
 DTF  HBS1  CBS  CBO   107.51  3.000
 DTF  HBS1  CBS  CBC   108.21  3.000
 DTF  CBO   CBS  CBC   109.84  3.000
 DTF  HBS1  CBS  CAJ   108.28  3.000
 DTF  CBO   CBS  CAJ   109.85  3.000
 DTF  CBC   CBS  CAJ   112.98  3.000
 DTF  CAQ   CBO  CAR   118.13  3.000
 DTF  CAQ   CBO  CBS   121.52  3.000
 DTF  CAR   CBO  CBS   120.34  3.000
 DTF  HAR1  CAR  CAO   119.42  3.000
 DTF  HAR1  CAR  CBO   119.51  3.000
 DTF  CAO   CAR  CBO   121.07  3.000
 DTF  HAO1  CAO  CBN   119.86  3.000
 DTF  HAO1  CAO  CAR   119.44  3.000
 DTF  CBN   CAO  CAR   120.70  3.000
 DTF  HAQ1  CAQ  CAN   118.76  3.000
 DTF  HAQ1  CAQ  CBO   120.36  3.000
 DTF  CAN   CAQ  CBO   120.88  3.000
 DTF  HAN1  CAN  CBN   119.71  3.000
 DTF  HAN1  CAN  CAQ   119.43  3.000
 DTF  CBN   CAN  CAQ   120.86  3.000
 DTF  CBF   CBN  CAN   120.66  3.000
 DTF  CBF   CBN  CAO   120.98  3.000
 DTF  CAN   CBN  CAO   118.36  3.000
 DTF  HBF2  CBF  HBF1  107.10  3.000
 DTF  HBF2  CBF  PBW   109.11  3.000
 DTF  HBF1  CBF  PBW   107.35  3.000
 DTF  HBF2  CBF  CBN   111.23  3.000
 DTF  HBF1  CBF  CBN   110.99  3.000
 DTF  PBW   CBF  CBN   110.90  3.000
 DTF  OAF   PBW  OAH   105.66  3.000
 DTF  OAF   PBW  OAG   115.09  3.000
 DTF  OAH   PBW  OAG   114.05  3.000
 DTF  OAF   PBW  CBF   101.00  3.000
 DTF  OAH   PBW  CBF   102.58  3.000
 DTF  OAG   PBW  CBF   116.74  3.000
 DTF  HAH   OAH  PBW   113.66  3.000
 DTF  HAF   OAF  PBW   114.10  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
 DTF  CONST_01  CAK   CAL  CAU  CBR     0.00   0.0  0
 DTF  CONST_02  CAK   CAS  CBQ  CBR     0.00   0.0  0
 DTF  CONST_03  CAM   CAT  CBQ  CBR     0.00   0.0  0
 DTF  CONST_04  CAM   CAP  CBP  CBR     0.00   0.0  0
 DTF  CONST_05  CAS   CBQ  CBR  CAU     0.00   0.0  0
 DTF  CONST_06  CAT   CBQ  CBR  CAU   180.00   0.0  0
 DTF  CONST_07  CAP   CBP  CBR  CAU   180.00   0.0  0
 DTF  CONST_08  CAS   CAK  CAL  CAU     0.00   0.0  0
 DTF  CONST_09  CBQ   CBR  CAU  CAL     0.00   0.0  0
 DTF  CONST_10  CBP   CBR  CAU  CAL   180.00   0.0  0
 DTF  CONST_11  CBQ   CAS  CAK  CAL     0.00   0.0  0
 DTF  CONST_12  CAT   CBQ  CAS  CAK   180.00   0.0  0
 DTF  CONST_13  CBP   CBR  CBQ  CAS   180.00   0.0  0
 DTF  CONST_14  CAM   CAT  CBQ  CAS   180.00   0.0  0
 DTF  CONST_15  CAP   CBP  CBR  CBQ     0.00   0.0  0
 DTF  CONST_16  CAP   CAM  CAT  CBQ     0.00   0.0  0
 DTF  CONST_17  CBP   CBR  CBQ  CAT     0.00   0.0  0
 DTF  CONST_18  CBP   CAP  CAM  CAT     0.00   0.0  0
 DTF  CONST_19  CBN   CAO  CAR  CBO     0.00   0.0  0
 DTF  CONST_20  CBN   CAN  CAQ  CBO     0.00   0.0  0
 DTF  CONST_21  CAN   CAQ  CBO  CAR     0.00   0.0  0
 DTF  CONST_22  CAN   CBN  CAO  CAR     0.00   0.0  0
 DTF  CONST_23  CAQ   CBO  CAR  CAO     0.00   0.0  0
 DTF  CONST_24  CAQ   CAN  CBN  CAO     0.00   0.0  0
 DTF  CONST_25  CAO   CAR  CBO  CBS   180.00   0.0  0
 DTF  CONST_26  CAN   CAQ  CBO  CBS   180.00   0.0  0
 DTF  CONST_27  CA    C    NBG  CBB   180.00   0.0  0
 DTF  CONST_28  CBV   CBM  N    CA    180.00   0.0  0
 DTF  CONST_29  CBC   CBK  NBI  CBV   180.00   0.0  0
 DTF  CONST_30  CBE   CBP  CBR  CAU     0.00   0.0  0
 DTF  CONST_31  CBE   CBP  CBR  CBQ   180.00   0.0  0
 DTF  CONST_32  CBE   CBP  CAP  CAM   180.00   0.0  0
 DTF  CONST_33  CBF   CBN  CAO  CAR   180.00   0.0  0
 DTF  CONST_34  CBF   CBN  CAN  CAQ   180.00   0.0  0
 DTF  CONST_35  O     C    NBG  CBB     0.00   0.0  0
 DTF  CONST_36  OAE   CBM  N    CA      0.00   0.0  0
 DTF  CONST_37  OAC   CBK  NBI  CBV     0.00   0.0  0
 DTF  CONST_38  HAL1  CAL  CAU  CBR   180.00   0.0  0
 DTF  CONST_39  HAS1  CAS  CBQ  CBR   180.00   0.0  0
 DTF  CONST_40  HAT1  CAT  CBQ  CBR   180.00   0.0  0
 DTF  CONST_41  HAP1  CAP  CBP  CBR   180.00   0.0  0
 DTF  CONST_42  HAK1  CAK  CAL  CAU   180.00   0.0  0
 DTF  CONST_43  HAU1  CAU  CAL  CAK   180.00   0.0  0
 DTF  CONST_44  HAM1  CAM  CAT  CBQ   180.00   0.0  0
 DTF  CONST_45  HAR1  CAR  CBO  CBS     0.00   0.0  0
 DTF  CONST_46  HAQ1  CAQ  CBO  CBS     0.00   0.0  0
 DTF  CONST_47  HAO1  CAO  CAR  CBO   180.00   0.0  0
 DTF  CONST_48  HAN1  CAN  CAQ  CBO   180.00   0.0  0
 DTF  CONST_49  HAA   NBG  C    CA      0.00   0.0  0
 DTF  CONST_50  HAB   N    CBM  CBV     0.00   0.0  0
 DTF  CONST_51  HAC   NBI  CBK  CBC     0.00   0.0  0
 DTF  CONST_52  HAE   ND2  CG   CB      0.00   0.0  0
 DTF  CONST_53  HAD   ND2  CG   CB    180.00   0.0  0
 DTF  Var_01    CBS   CAJ  CAI  CAY   175.77   0.0  0
 DTF  Var_02    CAJ   CAI  CAY  CBT   124.02  30.0  1
 DTF  Var_03    C     NBG  CBB  CBT    77.50  30.0  1
 DTF  Var_04    CAZ   CBV  CBM  N    -163.15  30.0  1
 DTF  Var_05    CAW   CAZ  CBV  CBM  -173.39  30.0  3
 DTF  Var_06    CAX   CBA  CBV  CBM   174.52  30.0  3
 DTF  Var_07    CBK   NBI  CBV  CBM   -57.65  30.0  1
 DTF  Var_08    CAV   CAW  CAZ  CBV    57.77  30.0  1
 DTF  Var_09    CAV   CAX  CBA  CBV   -53.73  30.0  1
 DTF  Var_10    CAX   CAV  CAW  CAZ   -55.49  30.0  1
 DTF  Var_11    CBA   CAX  CAV  CAW    53.18  30.0  1
 DTF  Var_12    CBS   CBC  CBK  NBI  -104.28  30.0  1
 DTF  Var_13    CBT   CBE  CBP  CBR   -70.91  30.0  2
 DTF  Var_14    HAI1  CAI  CAJ  CBS    -3.05   0.0  0
 DTF  Var_15    PBW   CBF  CBN  CAO    95.38  30.0  2
 DTF  Var_16    OD1   CG   CB   CA    -68.19  30.0  3
 DTF  Var_17    OAG   PBW  CBF  CBN    58.01  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
 DTF  chir_01  CBT  CBE  CAY  CBB  positiv
 DTF  chir_02  CA   N    C    CB   positiv
 DTF  chir_03  CBS  CAJ  CBC  CBO  negativ

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
 DTF  plan-1  CAY   0.020
 DTF  plan-1  CAI   0.020
 DTF  plan-1  CAJ   0.020
 DTF  plan-1  CBS   0.020
 DTF  plan-1  HAI1  0.020
 DTF  plan-1  HAJ1  0.020
 DTF  plan-2  CBS   0.020
 DTF  plan-2  CBO   0.020
 DTF  plan-2  CAR   0.020
 DTF  plan-2  CAO   0.020
 DTF  plan-2  CAQ   0.020
 DTF  plan-2  CAN   0.020
 DTF  plan-2  CBN   0.020
 DTF  plan-2  CBF   0.020
 DTF  plan-2  HAR1  0.020
 DTF  plan-2  HAO1  0.020
 DTF  plan-2  HAQ1  0.020
 DTF  plan-2  HAN1  0.020
 DTF  plan-3  CBR   0.020
 DTF  plan-3  CAU   0.020
 DTF  plan-3  CAL   0.020
 DTF  plan-3  CAK   0.020
 DTF  plan-3  CAS   0.020
 DTF  plan-3  CBQ   0.020
 DTF  plan-3  CAT   0.020
 DTF  plan-3  CAM   0.020
 DTF  plan-3  CAP   0.020
 DTF  plan-3  CBP   0.020
 DTF  plan-3  CBE   0.020
 DTF  plan-3  HAU1  0.020
 DTF  plan-3  HAL1  0.020
 DTF  plan-3  HAK1  0.020
 DTF  plan-3  HAS1  0.020
 DTF  plan-3  HAT1  0.020
 DTF  plan-3  HAM1  0.020
 DTF  plan-3  HAP1  0.020
 DTF  plan-4  CB    0.020
 DTF  plan-4  CG    0.020
 DTF  plan-4  OD1   0.020
 DTF  plan-4  ND2   0.020
 DTF  plan-4  HAE   0.020
 DTF  plan-4  HAD   0.020
 DTF  plan-5  CA    0.020
 DTF  plan-5  N     0.020
 DTF  plan-5  CBM   0.020
 DTF  plan-5  OAE   0.020
 DTF  plan-5  CBV   0.020
 DTF  plan-5  HAB   0.020
 DTF  plan-6  CBV   0.020
 DTF  plan-6  NBI   0.020
 DTF  plan-6  CBK   0.020
 DTF  plan-6  OAC   0.020
 DTF  plan-6  CBC   0.020
 DTF  plan-6  HAC   0.020
 DTF  plan-7  CBB   0.020
 DTF  plan-7  NBG   0.020
 DTF  plan-7  C     0.020
 DTF  plan-7  O     0.020
 DTF  plan-7  CA    0.020
 DTF  plan-7  HAA   0.020

