# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 19 15:39:02 2020
#   Inital geometry file: a 221 line input string
#   Ligand name: "2,5-anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-6-O-{4-[4-(4-{1-[(2S,3S)-2-hydroxypentan-3-yl]-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl}phenyl)piperazin-1-yl]phenyl}-1-(1H-1,2,4-triazol-1-yl)-D-erythro-hexitol"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H]([C@H](C)O)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[C@@H]5CC[C@](Cn6cncn6)(O5)c7ccc(F)cc7F)cc4
#
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
 POZ  POZ  "2,5-anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-6-O-{4-[4-(4-{1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl}phenyl)piperazin-1-yl]phenyl}-1-(1H-1,2,4-triazol-1-yl)-D-erythro-hexitol"
  ligand  93  51  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_POZ
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
 POZ  CAA   C  CH3   0  -0.671   12.2464  -1.4027  -2.9942
 POZ  CAB   C  CH3   0  -0.684   12.6257  -1.7040   2.0635
 POZ  OAC   O  O     0  -0.503    9.4795  -2.1034  -0.4596
 POZ  OAD   O  OH1   0  -0.673   14.0803  -0.2024   0.8211
 POZ  CAG   C  CR16  0  -0.553  -11.5933  -0.8571  -1.0033
 POZ  CAH   C  CR16  0  -0.334   -2.6123   1.2686  -0.9553
 POZ  CAI   C  CR16  0  -0.370   -2.5562   1.4545   1.4317
 POZ  CAJ   C  CR16  0  -0.299   -1.2481   1.0691  -0.9745
 POZ  CAK   C  CR16  0  -0.340   -1.1743   1.2721   1.4018
 POZ  CAL   C  CR16  0  -0.334    5.9191   1.5276  -0.6329
 POZ  CAM   C  CR16  0  -0.363    5.7616  -0.3121   0.8919
 POZ  CAN   C  CR16  0  -0.270    7.2868   1.3492  -0.7054
 POZ  CAO   C  CR16  0  -0.263    7.1372  -0.4697   0.8428
 POZ  CAP   C  CR6   0   0.562  -10.7043  -0.4983  -0.0108
 POZ  CAQ   C  CR15  0  -0.001   -7.3625  -3.5810  -0.5154
 POZ  CAR   C  CR16  0  -0.409   -9.8705  -0.3749  -2.6238
 POZ  CAS   C  CR15  0   0.122   -6.2444  -2.0266   0.3017
 POZ  CAT   C  CR15  0   0.141   10.2540   1.1657   0.1024
 POZ  CAU   C  CH2   0  -0.409   13.1399  -1.2100  -1.7782
 POZ  CAV   C  CH2   0  -0.517   -7.6993   2.0788   2.2545
 POZ  CAW   C  CH2   0  -0.312    1.5926   0.6264   1.3853
 POZ  CAX   C  CH2   0  -0.309    1.6494   1.7410  -0.7141
 POZ  CAY   C  CH2   0  -0.310    2.9757   0.0554   1.1317
 POZ  CAZ   C  CH2   0  -0.305    3.0269   1.1804  -0.9961
 POZ  CBA   C  CH2   0  -0.481   -8.9769   1.3707   1.8236
 POZ  CBB   C  CH2   0  -0.193   -5.3558   1.7984   1.3682
 POZ  CBC   C  CH2   0  -0.301   -8.0759  -0.9878   1.6587
 POZ  NBD   N  N     0  -0.464   -6.1272  -3.0355  -0.5314
 POZ  NBE   N  N     0  -0.248   -8.2145  -2.9725   0.2729
 POZ  NBF   N  N     0  -0.297   11.4422   0.6993  -0.0477
 POZ  OBH   O  O2    0  -0.503   -7.2770   0.8130   0.3092
 POZ  CBI   C  CR6   0   0.534  -11.1481  -0.7877  -2.3085
 POZ  CBJ   C  CR16  0  -0.266   -9.0144  -0.0222  -1.5899
 POZ  CBK   C  CR6   0   0.361   -3.2863   1.4615   0.2526
 POZ  CBL   C  CR6   0   0.328   -0.4912   1.0705   0.2062
 POZ  CBM   C  CR6   0   0.381    5.1144   0.6973   0.1648
 POZ  CBN   C  CR6   0   0.307    7.9083   0.3547   0.0399
 POZ  CBO   C  CR6   0  -0.131   -9.4078  -0.0699  -0.2562
 POZ  CBP   C  CR5   0   0.685    9.9692  -1.0033  -0.2806
 POZ  CBQ   C  CH1   0   0.032   13.3607  -1.4154   0.7615
 POZ  CBR   C  CH1   0   0.034   -6.8158   1.9585   1.0177
 POZ  CBS   C  CH1   0  -0.128   12.4271  -1.4932  -0.4587
 POZ  NBT   N  NT    0  -0.513    0.8923   0.8403   0.1393
 POZ  NBU   N  NT    0  -0.518    3.7424   0.9033   0.2418
 POZ  NBV   N  NR5   0  -0.259   -7.4848  -1.9816   0.7971
 POZ  NBW   N  NR5   0  -0.631    9.3095   0.1917  -0.0244
 POZ  NBX   N  NR5   0  -0.365   11.2761  -0.6307  -0.2821
 POZ  CBY   C  CT    0   0.213   -8.4583   0.2818   0.8722
 POZ  HAA   H  HCH3  0   0.237   12.8171  -1.2796  -3.9148
 POZ  HAAA  H  HCH3  0   0.223   11.8053  -2.4007  -3.0093
 POZ  HAAB  H  HCH3  0   0.223   11.4304  -0.6793  -3.0197
 POZ  HAB   H  HCH3  0   0.224   11.8794  -0.9403   2.2903
 POZ  HABA  H  HCH3  0   0.229   12.1150  -2.6671   2.0194
 POZ  HABB  H  HCH3  0   0.243   13.3292  -1.7388   2.8955
 POZ  HOAD  H  HOH1  0   0.445   13.4429   0.5232   0.8015
 POZ  HAH   H  HCR6  0   0.260   -3.1717   1.2605  -1.8828
 POZ  HAI   H  HCR6  0   0.277   -3.0303   1.6040   2.3926
 POZ  HAJ   H  HCR6  0   0.261   -0.7635   0.8911  -1.9265
 POZ  HAK   H  HCR6  0   0.269   -0.6445   1.2976   2.3444
 POZ  HAL   H  HCR6  0   0.271    5.4827   2.3360  -1.2027
 POZ  HAM   H  HCR6  0   0.276    5.2012  -0.9995   1.5085
 POZ  HAN   H  HCR6  0   0.274    7.8722   1.9985  -1.3446
 POZ  HAO   H  HCR6  0   0.271    7.5980  -1.2499   1.4335
 POZ  HAQ   H  HCR5  0   0.270   -7.6377  -4.4504  -1.0930
 POZ  HAR   H  HCR6  0   0.283   -9.5436  -0.3269  -3.6537
 POZ  HAS   H  HCR5  0   0.290   -5.4697  -1.3284   0.5756
 POZ  HAT   H  HCR5  0   0.319   10.0188   2.1957   0.3170
 POZ  HAU   H  HCH2  0   0.233   13.9933  -1.8901  -1.8389
 POZ  HAUA  H  HCH2  0   0.231   13.5514  -0.1988  -1.7706
 POZ  HAV   H  HCH2  0   0.274   -7.8706   3.1166   2.5348
 POZ  HAVA  H  HCH2  0   0.249   -7.2462   1.5779   3.1144
 POZ  HAW   H  HCH2  0   0.257    1.0471  -0.0948   1.9961
 POZ  HAWA  H  HCH2  0   0.214    1.6825   1.5535   1.9732
 POZ  HAX   H  HCH2  0   0.218    1.7473   2.7337  -0.2486
 POZ  HAXA  H  HCH2  0   0.260    1.1397   1.8788  -1.6662
 POZ  HAY   H  HCH2  0   0.258    3.4786  -0.0123   2.0965
 POZ  HAYA  H  HCH2  0   0.221    2.8789  -0.9665   0.7361
 POZ  HAZ   H  HCH2  0   0.225    2.9364   0.2676  -1.6020
 POZ  HAZA  H  HCH2  0   0.260    3.5645   1.9141  -1.5926
 POZ  HBA   H  HCH2  0   0.269   -9.5381   0.9705   2.6662
 POZ  HBAA  H  HCH2  0   0.263   -9.6302   2.0564   1.2809
 POZ  HBB   H  HCH2  0   0.217   -5.2196   0.9323   2.0295
 POZ  HBBA  H  HCH2  0   0.239   -5.0260   2.6882   1.9185
 POZ  HBC   H  HCH2  0   0.285   -8.9404  -1.4385   2.1401
 POZ  HBCA  H  HCH2  0   0.286   -7.3592  -0.7382   2.4425
 POZ  HBJ   H  HCR6  0   0.274   -8.0138   0.3000  -1.8367
 POZ  HBQ   H  HCH1  0   0.237   14.1109  -2.1972   0.6107
 POZ  HBR   H  HCH1  0   0.242   -6.9364   2.8363   0.3718
 POZ  HBS   H  HCH1  0   0.269   12.0238  -2.5083  -0.4903
 POZ  OBG   O  O2    0  -0.480   -4.6251   1.6399   0.1727
 POZ  HAG   H  HCR6  0   0.302  -12.5974  -1.1795  -0.7609
 POZ  FAE   F  F     0  -0.309  -11.9917  -1.1325  -3.2901
 POZ  FAF   F  F     0  -0.308  -11.1386  -0.5712   1.2583

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
 POZ  CAA  CAU   single    1.521  0.020  1.521
 POZ  CAA  HAA   single    0.970  0.020  1.090
 POZ  CAA  HAAA  single    0.970  0.020  1.090
 POZ  CAA  HAAB  single    0.970  0.020  1.090
 POZ  CBQ  CAB   single    1.523  0.020  1.523
 POZ  CAB  HAB   single    0.970  0.020  1.090
 POZ  CAB  HABA  single    0.970  0.020  1.090
 POZ  CAB  HABB  single    0.970  0.020  1.090
 POZ  OAC  CBP   double    1.217  0.020  1.217
 POZ  OAD  CBQ   single    1.412  0.020  1.412
 POZ  OAD  HOAD  single    0.850  0.020  0.980
 POZ  FAE  CBI   single    1.339  0.020  1.339
 POZ  CAP  FAF   single    1.343  0.020  1.343
 POZ  CBI  CAG   aromatic  1.381  0.020  1.381
 POZ  CAG  CAP   aromatic  1.380  0.020  1.380
 POZ  CAG  HAG   single    0.930  0.020  1.080
 POZ  CAH  CBK   aromatic  1.397  0.020  1.397
 POZ  CAH  CAJ   aromatic  1.379  0.020  1.379
 POZ  CAH  HAH   single    0.930  0.020  1.080
 POZ  CBK  CAI   aromatic  1.387  0.020  1.387
 POZ  CAI  CAK   aromatic  1.394  0.020  1.394
 POZ  CAI  HAI   single    0.930  0.020  1.080
 POZ  CAJ  CBL   aromatic  1.403  0.020  1.403
 POZ  CAJ  HAJ   single    0.930  0.020  1.080
 POZ  CBL  CAK   aromatic  1.392  0.020  1.392
 POZ  CAK  HAK   single    0.930  0.020  1.080
 POZ  CBM  CAL   aromatic  1.405  0.020  1.405
 POZ  CAL  CAN   aromatic  1.381  0.020  1.381
 POZ  CAL  HAL   single    0.930  0.020  1.080
 POZ  CBM  CAM   aromatic  1.402  0.020  1.402
 POZ  CAM  CAO   aromatic  1.385  0.020  1.385
 POZ  CAM  HAM   single    0.930  0.020  1.080
 POZ  CAN  CBN   aromatic  1.390  0.020  1.390
 POZ  CAN  HAN   single    0.930  0.020  1.080
 POZ  CAO  CBN   aromatic  1.385  0.020  1.385
 POZ  CAO  HAO   single    0.930  0.020  1.080
 POZ  CBO  CAP   aromatic  1.387  0.020  1.387
 POZ  NBD  CAQ   aromatic  1.350  0.020  1.350
 POZ  CAQ  NBE   aromatic  1.311  0.020  1.311
 POZ  CAQ  HAQ   single    0.930  0.020  1.080
 POZ  CAR  CBJ   aromatic  1.388  0.020  1.388
 POZ  CAR  CBI   aromatic  1.379  0.020  1.379
 POZ  CAR  HAR   single    0.930  0.020  1.080
 POZ  NBD  CAS   aromatic  1.314  0.020  1.314
 POZ  CAS  NBV   aromatic  1.336  0.020  1.336
 POZ  CAS  HAS   single    0.930  0.020  1.080
 POZ  NBW  CAT   single    1.363  0.020  1.363
 POZ  CAT  NBF   double    1.285  0.020  1.285
 POZ  CAT  HAT   single    0.930  0.020  1.080
 POZ  CAU  CBS   single    1.526  0.020  1.526
 POZ  CAU  HAU   single    0.970  0.020  1.090
 POZ  CAU  HAUA  single    0.970  0.020  1.090
 POZ  CBA  CAV   single    1.523  0.020  1.523
 POZ  CAV  CBR   single    1.525  0.020  1.525
 POZ  CAV  HAV   single    0.970  0.020  1.090
 POZ  CAV  HAVA  single    0.970  0.020  1.090
 POZ  NBT  CAW   single    1.445  0.020  1.445
 POZ  CAW  CAY   single    1.518  0.020  1.518
 POZ  CAW  HAW   single    0.970  0.020  1.090
 POZ  CAW  HAWA  single    0.970  0.020  1.090
 POZ  NBT  CAX   single    1.454  0.020  1.454
 POZ  CAX  CAZ   single    1.514  0.020  1.514
 POZ  CAX  HAX   single    0.970  0.020  1.090
 POZ  CAX  HAXA  single    0.970  0.020  1.090
 POZ  CAY  NBU   single    1.449  0.020  1.449
 POZ  CAY  HAY   single    0.970  0.020  1.090
 POZ  CAY  HAYA  single    0.970  0.020  1.090
 POZ  CAZ  NBU   single    1.456  0.020  1.456
 POZ  CAZ  HAZ   single    0.970  0.020  1.090
 POZ  CAZ  HAZA  single    0.970  0.020  1.090
 POZ  CBA  CBY   single    1.536  0.020  1.536
 POZ  CBA  HBA   single    0.970  0.020  1.090
 POZ  CBA  HBAA  single    0.970  0.020  1.090
 POZ  CBR  CBB   single    1.510  0.020  1.510
 POZ  CBB  OBG   single    1.410  0.020  1.410
 POZ  CBB  HBB   single    0.970  0.020  1.090
 POZ  CBB  HBBA  single    0.970  0.020  1.090
 POZ  CBY  CBC   single    1.542  0.020  1.542
 POZ  NBV  CBC   single    1.442  0.020  1.442
 POZ  CBC  HBC   single    0.970  0.020  1.090
 POZ  CBC  HBCA  single    0.970  0.020  1.090
 POZ  NBV  NBE   aromatic  1.338  0.020  1.338
 POZ  NBF  NBX   single    1.361  0.020  1.361
 POZ  OBG  CBK   single    1.353  0.020  1.353
 POZ  CBY  OBH   single    1.412  0.020  1.412
 POZ  CBR  OBH   single    1.424  0.020  1.424
 POZ  CBJ  CBO   aromatic  1.391  0.020  1.391
 POZ  CBJ  HBJ   single    0.930  0.020  1.080
 POZ  CBL  NBT   single    1.404  0.020  1.404
 POZ  NBU  CBM   single    1.389  0.020  1.389
 POZ  CBN  NBW   single    1.412  0.020  1.412
 POZ  CBO  CBY   single    1.516  0.020  1.516
 POZ  NBW  CBP   single    1.389  0.020  1.389
 POZ  CBP  NBX   single    1.359  0.020  1.359
 POZ  CBS  CBQ   single    1.538  0.020  1.538
 POZ  CBQ  HBQ   single    0.970  0.020  1.090
 POZ  CBR  HBR   single    0.970  0.020  1.090
 POZ  NBX  CBS   single    1.449  0.020  1.449
 POZ  CBS  HBS   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
 POZ  HAAB  CAA  HAAA  107.69  3.000
 POZ  HAAB  CAA  HAA   107.28  3.000
 POZ  HAAA  CAA  HAA   107.65  3.000
 POZ  HAAB  CAA  CAU   111.96  3.000
 POZ  HAAA  CAA  CAU   111.37  3.000
 POZ  HAA   CAA  CAU   110.69  3.000
 POZ  HABB  CAB  HABA  107.74  3.000
 POZ  HABB  CAB  HAB   107.75  3.000
 POZ  HABA  CAB  HAB   107.82  3.000
 POZ  HABB  CAB  CBQ   110.32  3.000
 POZ  HABA  CAB  CBQ   111.02  3.000
 POZ  HAB   CAB  CBQ   112.02  3.000
 POZ  HOAD  OAD  CBQ   107.95  3.000
 POZ  HAG   CAG  CBI   121.73  3.000
 POZ  HAG   CAG  CAP   120.94  3.000
 POZ  CBI   CAG  CAP   117.33  3.000
 POZ  HAH   CAH  CBK   119.50  3.000
 POZ  HAH   CAH  CAJ   119.87  3.000
 POZ  CBK   CAH  CAJ   120.63  3.000
 POZ  HAI   CAI  CBK   121.58  3.000
 POZ  HAI   CAI  CAK   118.14  3.000
 POZ  CBK   CAI  CAK   120.28  3.000
 POZ  HAJ   CAJ  CBL   119.91  3.000
 POZ  HAJ   CAJ  CAH   118.61  3.000
 POZ  CBL   CAJ  CAH   121.47  3.000
 POZ  HAK   CAK  CBL   120.78  3.000
 POZ  HAK   CAK  CAI   117.63  3.000
 POZ  CBL   CAK  CAI   121.60  3.000
 POZ  HAL   CAL  CBM   120.67  3.000
 POZ  HAL   CAL  CAN   117.95  3.000
 POZ  CBM   CAL  CAN   121.38  3.000
 POZ  HAM   CAM  CBM   120.97  3.000
 POZ  HAM   CAM  CAO   117.57  3.000
 POZ  CBM   CAM  CAO   121.45  3.000
 POZ  HAN   CAN  CBN   120.26  3.000
 POZ  HAN   CAN  CAL   119.26  3.000
 POZ  CBN   CAN  CAL   120.48  3.000
 POZ  HAO   CAO  CBN   120.57  3.000
 POZ  HAO   CAO  CAM   119.07  3.000
 POZ  CBN   CAO  CAM   120.36  3.000
 POZ  CBO   CAP  CAG   123.72  3.000
 POZ  CBO   CAP  FAF   119.08  3.000
 POZ  CAG   CAP  FAF   117.20  3.000
 POZ  HAQ   CAQ  NBE   122.01  3.000
 POZ  HAQ   CAQ  NBD   123.51  3.000
 POZ  NBE   CAQ  NBD   114.47  3.000
 POZ  HAR   CAR  CBJ   120.77  3.000
 POZ  HAR   CAR  CBI   120.73  3.000
 POZ  CBJ   CAR  CBI   118.50  3.000
 POZ  HAS   CAS  NBV   123.42  3.000
 POZ  HAS   CAS  NBD   126.47  3.000
 POZ  NBV   CAS  NBD   110.11  3.000
 POZ  HAT   CAT  NBW   123.38  3.000
 POZ  HAT   CAT  NBF   124.86  3.000
 POZ  NBW   CAT  NBF   111.75  3.000
 POZ  HAUA  CAU  HAU   106.41  3.000
 POZ  HAUA  CAU  CBS   109.99  3.000
 POZ  HAU   CAU  CBS   107.29  3.000
 POZ  HAUA  CAU  CAA   110.14  3.000
 POZ  HAU   CAU  CAA   109.59  3.000
 POZ  CBS   CAU  CAA   113.16  3.000
 POZ  HAVA  CAV  HAV   107.42  3.000
 POZ  HAVA  CAV  CBR   111.21  3.000
 POZ  HAV   CAV  CBR   112.04  3.000
 POZ  HAVA  CAV  CBA   110.92  3.000
 POZ  HAV   CAV  CBA   112.59  3.000
 POZ  CBR   CAV  CBA   102.70  3.000
 POZ  HAWA  CAW  HAW   107.36  3.000
 POZ  HAWA  CAW  NBT   112.04  3.000
 POZ  HAW   CAW  NBT   109.76  3.000
 POZ  HAWA  CAW  CAY   109.36  3.000
 POZ  HAW   CAW  CAY   107.49  3.000
 POZ  NBT   CAW  CAY   110.68  3.000
 POZ  HAXA  CAX  HAX   107.30  3.000
 POZ  HAXA  CAX  NBT   110.36  3.000
 POZ  HAX   CAX  NBT   110.91  3.000
 POZ  HAXA  CAX  CAZ   108.06  3.000
 POZ  HAX   CAX  CAZ   109.38  3.000
 POZ  NBT   CAX  CAZ   110.72  3.000
 POZ  HAYA  CAY  HAY   107.53  3.000
 POZ  HAYA  CAY  NBU   111.68  3.000
 POZ  HAY   CAY  NBU   109.62  3.000
 POZ  HAYA  CAY  CAW   109.23  3.000
 POZ  HAY   CAY  CAW   107.21  3.000
 POZ  NBU   CAY  CAW   111.40  3.000
 POZ  HAZA  CAZ  HAZ   107.37  3.000
 POZ  HAZA  CAZ  NBU   110.58  3.000
 POZ  HAZ   CAZ  NBU   110.54  3.000
 POZ  HAZA  CAZ  CAX   107.58  3.000
 POZ  HAZ   CAZ  CAX   109.59  3.000
 POZ  NBU   CAZ  CAX   111.05  3.000
 POZ  HBAA  CBA  HBA   107.89  3.000
 POZ  HBAA  CBA  CBY   109.84  3.000
 POZ  HBA   CBA  CBY   113.13  3.000
 POZ  HBAA  CBA  CAV   110.53  3.000
 POZ  HBA   CBA  CAV   112.61  3.000
 POZ  CBY   CBA  CAV   102.81  3.000
 POZ  HBBA  CBB  HBB   107.48  3.000
 POZ  HBBA  CBB  CBR   108.73  3.000
 POZ  HBB   CBB  CBR   110.08  3.000
 POZ  HBBA  CBB  OBG   111.14  3.000
 POZ  HBB   CBB  OBG   110.96  3.000
 POZ  CBR   CBB  OBG   108.43  3.000
 POZ  HBCA  CBC  HBC   107.40  3.000
 POZ  HBCA  CBC  CBY   109.94  3.000
 POZ  HBC   CBC  CBY   111.72  3.000
 POZ  HBCA  CBC  NBV   108.52  3.000
 POZ  HBC   CBC  NBV   107.75  3.000
 POZ  CBY   CBC  NBV   111.37  3.000
 POZ  CAS   NBD  CAQ   102.77  3.000
 POZ  NBV   NBE  CAQ   103.00  3.000
 POZ  NBX   NBF  CAT   105.19  3.000
 POZ  CBY   OBH  CBR   112.04  3.000
 POZ  CAR   CBI  CAG   121.99  3.000
 POZ  CAR   CBI  FAE   119.54  3.000
 POZ  CAG   CBI  FAE   118.47  3.000
 POZ  HBJ   CBJ  CBO   119.43  3.000
 POZ  HBJ   CBJ  CAR   118.50  3.000
 POZ  CBO   CBJ  CAR   122.07  3.000
 POZ  OBG   CBK  CAI   124.88  3.000
 POZ  OBG   CBK  CAH   116.40  3.000
 POZ  CAI   CBK  CAH   118.72  3.000
 POZ  NBT   CBL  CAK   123.25  3.000
 POZ  NBT   CBL  CAJ   119.44  3.000
 POZ  CAK   CBL  CAJ   117.29  3.000
 POZ  NBU   CBM  CAM   122.25  3.000
 POZ  NBU   CBM  CAL   120.63  3.000
 POZ  CAM   CBM  CAL   117.10  3.000
 POZ  NBW   CBN  CAO   120.67  3.000
 POZ  NBW   CBN  CAN   120.13  3.000
 POZ  CAO   CBN  CAN   119.20  3.000
 POZ  CBY   CBO  CBJ   121.90  3.000
 POZ  CBY   CBO  CAP   121.69  3.000
 POZ  CBJ   CBO  CAP   116.38  3.000
 POZ  NBX   CBP  NBW   102.78  3.000
 POZ  NBX   CBP  OAC   129.38  3.000
 POZ  NBW   CBP  OAC   127.85  3.000
 POZ  HBQ   CBQ  CBS   105.70  3.000
 POZ  HBQ   CBQ  OAD   105.69  3.000
 POZ  CBS   CBQ  OAD   112.72  3.000
 POZ  HBQ   CBQ  CAB   108.26  3.000
 POZ  CBS   CBQ  CAB   112.07  3.000
 POZ  OAD   CBQ  CAB   111.89  3.000
 POZ  HBR   CBR  OBH   108.38  3.000
 POZ  HBR   CBR  CBB   109.14  3.000
 POZ  OBH   CBR  CBB   110.08  3.000
 POZ  HBR   CBR  CAV   110.55  3.000
 POZ  OBH   CBR  CAV   106.23  3.000
 POZ  CBB   CBR  CAV   112.36  3.000
 POZ  HBS   CBS  NBX   105.26  3.000
 POZ  HBS   CBS  CBQ   107.09  3.000
 POZ  NBX   CBS  CBQ   110.81  3.000
 POZ  HBS   CBS  CAU   108.65  3.000
 POZ  NBX   CBS  CAU   111.46  3.000
 POZ  CBQ   CBS  CAU   113.14  3.000
 POZ  CBL   NBT  CAX   116.08  3.000
 POZ  CBL   NBT  CAW   117.43  3.000
 POZ  CAX   NBT  CAW   110.21  3.000
 POZ  CBM   NBU  CAZ   117.79  3.000
 POZ  CBM   NBU  CAY   118.03  3.000
 POZ  CAZ   NBU  CAY   111.93  3.000
 POZ  NBE   NBV  CBC   121.40  3.000
 POZ  NBE   NBV  CAS   109.64  3.000
 POZ  CBC   NBV  CAS   128.70  3.000
 POZ  CBP   NBW  CBN   125.39  3.000
 POZ  CBP   NBW  CAT   107.63  3.000
 POZ  CBN   NBW  CAT   126.95  3.000
 POZ  CBS   NBX  CBP   126.93  3.000
 POZ  CBS   NBX  NBF   120.39  3.000
 POZ  CBP   NBX  NBF   112.65  3.000
 POZ  CBO   CBY  OBH   108.33  3.000
 POZ  CBO   CBY  CBC   110.12  3.000
 POZ  OBH   CBY  CBC   107.80  3.000
 POZ  CBO   CBY  CBA   114.45  3.000
 POZ  OBH   CBY  CBA   105.22  3.000
 POZ  CBC   CBY  CBA   110.58  3.000
 POZ  CBK   OBG  CBB   118.52  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
 POZ  CONST_01  CBJ  CAR  CBI  CAG     0.00   0.0  0
 POZ  CONST_02  CBJ  CBO  CAP  CAG     0.00   0.0  0
 POZ  CONST_03  CAK  CAI  CBK  CAH     0.00   0.0  0
 POZ  CONST_04  CAK  CBL  CAJ  CAH     0.00   0.0  0
 POZ  CONST_05  CAJ  CAH  CBK  CAI     0.00   0.0  0
 POZ  CONST_06  CAJ  CBL  CAK  CAI     0.00   0.0  0
 POZ  CONST_07  CAO  CAM  CBM  CAL     0.00   0.0  0
 POZ  CONST_08  CAO  CBN  CAN  CAL     0.00   0.0  0
 POZ  CONST_09  CAN  CAL  CBM  CAM     0.00   0.0  0
 POZ  CONST_10  CAN  CBN  CAO  CAM     0.00   0.0  0
 POZ  CONST_11  CAR  CBI  CAG  CAP     0.00   0.0  0
 POZ  CONST_12  CAR  CBJ  CBO  CAP     0.00   0.0  0
 POZ  CONST_13  NBV  CAS  NBD  CAQ     0.00   0.0  0
 POZ  CONST_14  CAS  NBV  NBE  CAQ     0.00   0.0  0
 POZ  CONST_15  NBE  CAQ  NBD  CAS     0.00   0.0  0
 POZ  CONST_16  NBV  NBE  CAQ  NBD     0.00   0.0  0
 POZ  CONST_17  NBE  NBV  CAS  NBD     0.00   0.0  0
 POZ  CONST_18  CBO  CAP  CAG  CBI     0.00   0.0  0
 POZ  CONST_19  CBO  CBJ  CAR  CBI     0.00   0.0  0
 POZ  CONST_20  CBL  CAJ  CAH  CBK     0.00   0.0  0
 POZ  CONST_21  CBL  CAK  CAI  CBK     0.00   0.0  0
 POZ  CONST_22  CBN  CAN  CAL  CBM     0.00   0.0  0
 POZ  CONST_23  CBN  CAO  CAM  CBM     0.00   0.0  0
 POZ  CONST_24  CBY  CBO  CAP  CAG   180.00   0.0  0
 POZ  CONST_25  NBT  CBL  CAJ  CAH   180.00   0.0  0
 POZ  CONST_26  NBT  CBL  CAK  CAI   180.00   0.0  0
 POZ  CONST_27  NBW  CBN  CAN  CAL   180.00   0.0  0
 POZ  CONST_28  NBW  CBN  CAO  CAM   180.00   0.0  0
 POZ  CONST_29  NBU  CBM  CAL  CAN   180.00   0.0  0
 POZ  CONST_30  NBU  CBM  CAM  CAO   180.00   0.0  0
 POZ  CONST_31  CBY  CBO  CBJ  CAR   180.00   0.0  0
 POZ  CONST_32  NBX  CBP  NBW  CAT     0.00   0.0  0
 POZ  CONST_33  CBP  NBX  NBF  CAT     0.00   0.0  0
 POZ  CONST_34  CBN  NBW  CAT  NBF   180.00   0.0  0
 POZ  CONST_35  CBP  NBW  CAT  NBF     0.00   0.0  0
 POZ  CONST_36  NBW  CBP  NBX  NBF     0.00   0.0  0
 POZ  CONST_37  NBX  CBP  NBW  CBN   180.00   0.0  0
 POZ  CONST_38  NBX  NBF  CAT  NBW     0.00   0.0  0
 POZ  CONST_39  CAP  CAG  CBI  FAE   180.00   0.0  0
 POZ  CONST_40  CBJ  CAR  CBI  FAE   180.00   0.0  0
 POZ  CONST_41  CBI  CAG  CAP  FAF   180.00   0.0  0
 POZ  CONST_42  CBJ  CBO  CAP  FAF   180.00   0.0  0
 POZ  CONST_43  CBY  CBO  CAP  FAF     0.00   0.0  0
 POZ  CONST_44  OBG  CBK  CAH  CAJ   180.00   0.0  0
 POZ  CONST_45  OBG  CBK  CAI  CAK   180.00   0.0  0
 POZ  CONST_46  CBC  NBV  NBE  CAQ   180.00   0.0  0
 POZ  CONST_47  NBD  CAS  NBV  CBC   180.00   0.0  0
 POZ  CONST_48  CAT  NBW  CBP  OAC   180.00   0.0  0
 POZ  CONST_49  CBN  NBW  CBP  OAC     0.00   0.0  0
 POZ  CONST_50  NBF  NBX  CBP  OAC   180.00   0.0  0
 POZ  CONST_51  CBS  NBX  NBF  CAT   180.00   0.0  0
 POZ  CONST_52  NBW  CBP  NBX  CBS   180.00   0.0  0
 POZ  CONST_53  HAR  CAR  CBI  CAG   180.00   0.0  0
 POZ  CONST_54  HAI  CAI  CBK  CAH   180.00   0.0  0
 POZ  CONST_55  HAH  CAH  CBK  CAI   180.00   0.0  0
 POZ  CONST_56  HAK  CAK  CBL  CAJ   180.00   0.0  0
 POZ  CONST_57  HAJ  CAJ  CBL  CAK   180.00   0.0  0
 POZ  CONST_58  HAM  CAM  CBM  CAL   180.00   0.0  0
 POZ  CONST_59  HAL  CAL  CBM  CAM   180.00   0.0  0
 POZ  CONST_60  HAO  CAO  CBN  CAN   180.00   0.0  0
 POZ  CONST_61  HAN  CAN  CBN  CAO   180.00   0.0  0
 POZ  CONST_62  HBJ  CBJ  CBO  CAP   180.00   0.0  0
 POZ  CONST_63  HAS  CAS  NBD  CAQ   180.00   0.0  0
 POZ  CONST_64  HAG  CAG  CBI  CAR   180.00   0.0  0
 POZ  CONST_65  HAQ  CAQ  NBD  CAS   180.00   0.0  0
 POZ  CONST_66  HAT  CAT  NBW  CBN     0.00   0.0  0
 POZ  CONST_67  CBS  NBX  CBP  OAC     0.00   0.0  0
 POZ  Var_01    CAW  NBT  CBL  CAJ  -169.81  30.0  2
 POZ  Var_02    CAY  NBU  CBM  CAL  -177.04  30.0  2
 POZ  Var_03    CAT  NBW  CBN  CAN    49.01  30.0  2
 POZ  Var_04    CAZ  CAX  NBT  CAW    58.59  30.0  1
 POZ  Var_05    CAY  CAW  NBT  CAX   -58.27  30.0  1
 POZ  Var_06    CBY  CBA  CAV  CBR    32.46  30.0  1
 POZ  Var_07    NBU  CAY  CAW  NBT    55.88  30.0  1
 POZ  Var_08    NBU  CAZ  CAX  NBT   -56.00  30.0  1
 POZ  Var_09    CBY  CBC  NBV  CAS    77.36  30.0  2
 POZ  Var_10    CBR  CBB  OBG  CBK  -179.15  30.0  1
 POZ  Var_11    HAA  CAA  CAU  CBS  -174.82  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
 POZ  chir_01  CBQ  CAB  OAD  CBS  positiv
 POZ  chir_02  CBR  CAV  CBB  OBH  negativ
 POZ  chir_03  CBS  CAU  CBQ  NBX  negativ
 POZ  chir_04  CBY  CBA  OBH  CBO  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 POZ  plan-1  CAQ  0.020
 POZ  plan-1  CAS  0.020
 POZ  plan-1  CBC  0.020
 POZ  plan-1  NBD  0.020
 POZ  plan-1  NBE  0.020
 POZ  plan-1  NBV  0.020
 POZ  plan-1  HAQ  0.020
 POZ  plan-1  HAS  0.020
 POZ  plan-2  OAC  0.020
 POZ  plan-2  CAT  0.020
 POZ  plan-2  NBF  0.020
 POZ  plan-2  CBN  0.020
 POZ  plan-2  CBP  0.020
 POZ  plan-2  CBS  0.020
 POZ  plan-2  NBW  0.020
 POZ  plan-2  NBX  0.020
 POZ  plan-2  HAT  0.020
 POZ  plan-3  CAH  0.020
 POZ  plan-3  CAI  0.020
 POZ  plan-3  CAJ  0.020
 POZ  plan-3  CAK  0.020
 POZ  plan-3  CBK  0.020
 POZ  plan-3  CBL  0.020
 POZ  plan-3  NBT  0.020
 POZ  plan-3  HAH  0.020
 POZ  plan-3  HAI  0.020
 POZ  plan-3  HAJ  0.020
 POZ  plan-3  HAK  0.020
 POZ  plan-3  OBG  0.020
 POZ  plan-4  CAG  0.020
 POZ  plan-4  CAP  0.020
 POZ  plan-4  CAR  0.020
 POZ  plan-4  CBI  0.020
 POZ  plan-4  CBJ  0.020
 POZ  plan-4  CBO  0.020
 POZ  plan-4  CBY  0.020
 POZ  plan-4  HAR  0.020
 POZ  plan-4  HBJ  0.020
 POZ  plan-4  HAG  0.020
 POZ  plan-4  FAE  0.020
 POZ  plan-4  FAF  0.020
 POZ  plan-5  CAL  0.020
 POZ  plan-5  CAM  0.020
 POZ  plan-5  CAN  0.020
 POZ  plan-5  CAO  0.020
 POZ  plan-5  CBM  0.020
 POZ  plan-5  CBN  0.020
 POZ  plan-5  NBU  0.020
 POZ  plan-5  NBW  0.020
 POZ  plan-5  HAL  0.020
 POZ  plan-5  HAM  0.020
 POZ  plan-5  HAN  0.020
 POZ  plan-5  HAO  0.020

