# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jul  8 13:09:30 2020
#   Inital geometry file: a 221 line input string
#   Ligand name: "2,5-anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-4-({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]phenoxy}methyl)-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol"
#   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]5CO[C@@](C5)(Cn6cncn6)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
 X2N  X2N  "POSACONAZOLE"
  ligand  93  51  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_X2N
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
 X2N  CAA   C  CH3   0  -0.672   13.2865   2.2433   1.1951
 X2N  CAB   C  CH3   0  -0.682   13.2563  -1.3589  -2.3946
 X2N  OAD   O  OH1   0  -0.675   14.4039  -1.7540  -0.2847
 X2N  CAG   C  CR16  0  -0.550  -10.9200   1.6116  -1.6091
 X2N  CAH   C  CR16  0  -0.335   -2.0964   1.5282   0.9992
 X2N  CAI   C  CR16  0  -0.370   -2.1538  -0.2227  -0.6325
 X2N  CAJ   C  CR16  0  -0.298   -0.7213   1.5750   0.9049
 X2N  CAK   C  CR16  0  -0.338   -0.7622  -0.1831  -0.7066
 X2N  CAL   C  CR16  0  -0.338    6.2844  -0.0003   1.2492
 X2N  CAM   C  CR16  0  -0.366    6.3271   0.2750  -1.1294
 X2N  CAN   C  CR16  0  -0.273    7.6586  -0.1347   1.2567
 X2N  CAO   C  CR16  0  -0.265    7.7024   0.1061  -1.1239
 X2N  CAP   C  CR6   0   0.536  -11.1177   2.5168  -0.5856
 X2N  CAQ   C  CR15  0   0.001  -12.0098  -2.0991   2.2709
 X2N  CAR   C  CR6   0  -0.118   -9.4915   0.2986  -0.1242
 X2N  CAS   C  CR15  0   0.110  -11.8742  -2.0158   0.1976
 X2N  CAT   C  CR15  0   0.143   10.4554  -1.2565   0.7606
 X2N  CAU   C  CH2   0  -0.408   13.9665   0.9998   0.6408
 X2N  CAV   C  CH2   0  -0.474   -7.3624  -0.9250  -0.7681
 X2N  CAW   C  CH2   0  -0.310    2.0340   0.0347  -1.0587
 X2N  CAX   C  CH2   0  -0.306    2.0852   0.6324   1.2492
 X2N  CAY   C  CH2   0  -0.310    3.4927   0.4306  -1.2021
 X2N  CAZ   C  CH2   0  -0.309    3.5377   1.0396   1.1200
 X2N  CBB   C  CH2   0  -0.170   -4.9661  -0.2272  -0.3894
 X2N  NBD   N  N     0  -0.461  -12.7651  -1.9603   1.1605
 X2N  NBE   N  N     0  -0.251  -10.7259  -2.2366   2.0430
 X2N  NBF   N  N     0  -0.299   11.7267  -1.1315   0.6239
 X2N  OBH   O  O2    0  -0.501   -8.0763  -0.8404   1.4438
 X2N  CBI   C  CR6   0   0.545  -10.1123   0.5233  -1.3464
 X2N  CBJ   C  CR16  0  -0.262   -9.7414   1.2383   0.8715
 X2N  CBK   C  CR6   0   0.362   -2.8334   0.6252   0.2293
 X2N  CBL   C  CR6   0   0.323   -0.0155   0.7121   0.0538
 X2N  CBM   C  CR6   0   0.389    5.5760   0.2059   0.0536
 X2N  CBN   C  CR6   0   0.307    8.3779  -0.0987   0.0683
 X2N  CBO   C  CR16  0  -0.407  -10.5444   2.3493   0.6575
 X2N  CBP   C  CR5   0   0.685   10.7161   0.5314  -0.5304
 X2N  CBQ   C  CH1   0   0.031   14.0043  -0.7649  -1.2087
 X2N  CBS   C  CH1   0  -0.128   13.2289   0.3867  -0.5467
 X2N  NBT   N  NT    0  -0.511    1.3861   0.7997  -0.0163
 X2N  NBU   N  NT    0  -0.521    4.1922   0.2927   0.0577
 X2N  NBV   N  NR5   0  -0.264  -10.6519  -2.1874   0.7099
 X2N  NBW   N  NR5   0  -0.631    9.7776  -0.2844   0.0879
 X2N  NBX   N  NR5   0  -0.363   11.8953  -0.0402  -0.1706
 X2N  C2    C  CT    0   0.203   -8.6007  -0.9115   0.1362
 X2N  C32   C  CH2   0  -0.139   -6.7404  -0.3428   1.4374
 X2N  C7    C  CH1   0  -0.341   -6.4123  -0.0042  -0.0151
 X2N  HAA1  H  HCH3  0   0.223   13.1721   3.0120   0.4293
 X2N  HAA2  H  HCH3  0   0.224   12.2965   2.0232   1.5967
 X2N  HAA3  H  HCH3  0   0.237   13.8755   2.6706   2.0068
 X2N  HAU1  H  HCH2  0   0.233   14.9760   1.2525   0.3071
 X2N  HAU2  H  HCH2  0   0.231   14.0795   0.2529   1.4289
 X2N  HAB1  H  HCH3  0   0.225   12.3259  -1.8457  -2.0966
 X2N  HAB2  H  HCH3  0   0.227   13.0133  -0.5882  -3.1276
 X2N  HAB3  H  HCH3  0   0.242   13.8768  -2.1042  -2.8928
 X2N  HBQ   H  HCH1  0   0.237   14.9311  -0.3182  -1.5815
 X2N  HAD   H  HOH1  0   0.446   13.6143  -2.0599   0.1809
 X2N  HAG   H  HCR6  0   0.304  -11.3801   1.7421  -2.5800
 X2N  HAH   H  HCR6  0   0.259   -2.6142   2.2083   1.6649
 X2N  HAJ   H  HCR6  0   0.261   -0.1870   2.3097   1.4944
 X2N  HAI   H  HCR6  0   0.276   -2.6755  -0.9395  -1.2525
 X2N  HAK   H  HCR6  0   0.270   -0.2783  -0.8802  -1.3773
 X2N  HAL   H  HCR6  0   0.271    5.7634  -0.0713   2.1937
 X2N  HAN   H  HCR6  0   0.275    8.1698  -0.2809   2.2002
 X2N  HAM   H  HCR6  0   0.275    5.8500   0.4633  -2.0803
 X2N  HAO   H  HCR6  0   0.271    8.2404   0.1392  -2.0616
 X2N  HBO   H  HCR6  0   0.285  -10.7187   3.0665   1.4480
 X2N  HBJ   H  HCR6  0   0.279   -9.3004   1.1034   1.8484
 X2N  HAS   H  HCR5  0   0.301  -12.0647  -1.9521  -0.8630
 X2N  HAT   H  HCR5  0   0.320    9.9693  -2.0376   1.3229
 X2N  HBS   H  HCH1  0   0.269   13.0852   1.1571  -1.3084
 X2N  HAV1  H  HCH2  0   0.255   -6.9563  -1.9415  -0.8133
 X2N  HAV2  H  HCH2  0   0.274   -7.5536  -0.6017  -1.7885
 X2N  H7    H  HCH1  0   0.270   -6.6793   1.0363  -0.2260
 X2N  HAW1  H  HCH2  0   0.257    1.5425   0.2295  -2.0133
 X2N  HAW2  H  HCH2  0   0.213    1.9749  -1.0495  -0.8716
 X2N  HAY1  H  HCH2  0   0.259    3.9327  -0.2339  -1.9450
 X2N  HAY2  H  HCH2  0   0.223    3.5601   1.4570  -1.5910
 X2N  HAX1  H  HCH2  0   0.217    2.0278  -0.4111   1.5944
 X2N  HAX2  H  HCH2  0   0.258    1.6270   1.2538   2.0169
 X2N  HAZ1  H  HCH2  0   0.227    3.6011   2.1199   0.9258
 X2N  HAZ2  H  HCH2  0   0.262    4.0198   0.8522   2.0760
 X2N  HBB1  H  HCH2  0   0.238   -4.8206  -0.0366  -1.4590
 X2N  HBB2  H  HCH2  0   0.221   -4.6849  -1.2707  -0.1963
 X2N  H321  H  HCH2  0   0.234   -6.6704   0.5234   2.0982
 X2N  H322  H  HCH2  0   0.224   -6.0727  -1.1207   1.8240
 X2N  OAC   O  O     0  -0.506   10.5137   1.5151  -1.2193
 X2N  OBG   O  O2    0  -0.482   -4.1768   0.6540   0.3864
 X2N  CBC   C  CH2   0  -0.304   -9.3915  -2.2202   0.0105
 X2N  FAE   F  F     0  -0.310   -9.9429  -0.3639  -2.3427
 X2N  FAF   F  F     0  -0.308  -11.8921   3.5843  -0.8154
 X2N  HAQ   H  HCR5  0   0.272  -12.4167  -2.1050   3.2708
 X2N  HBC1  H  HCH2  0   0.293   -8.7915  -3.0414   0.4020
 X2N  HBC2  H  HCH2  0   0.283   -9.6048  -2.4378  -1.0341

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
 X2N  CAA  CAU   single    1.522  0.020  1.522
 X2N  CAB  CBQ   single    1.523  0.020  1.523
 X2N  OAC  CBP   double    1.218  0.020  1.218
 X2N  OAD  CBQ   single    1.411  0.020  1.411
 X2N  FAE  CBI   single    1.345  0.020  1.345
 X2N  FAF  CAP   single    1.339  0.020  1.339
 X2N  CAG  CAP   aromatic  1.381  0.020  1.381
 X2N  CAG  CBI   aromatic  1.381  0.020  1.381
 X2N  CAH  CAJ   aromatic  1.379  0.020  1.379
 X2N  CAH  CBK   aromatic  1.397  0.020  1.397
 X2N  CAI  CAK   aromatic  1.394  0.020  1.394
 X2N  CAI  CBK   aromatic  1.387  0.020  1.387
 X2N  CAJ  CBL   aromatic  1.403  0.020  1.403
 X2N  CAK  CBL   aromatic  1.392  0.020  1.392
 X2N  CAL  CAN   aromatic  1.381  0.020  1.381
 X2N  CAL  CBM   aromatic  1.405  0.020  1.405
 X2N  CAM  CAO   aromatic  1.386  0.020  1.386
 X2N  CAM  CBM   aromatic  1.403  0.020  1.403
 X2N  CAN  CBN   aromatic  1.390  0.020  1.390
 X2N  CAO  CBN   aromatic  1.386  0.020  1.386
 X2N  CAP  CBO   aromatic  1.379  0.020  1.379
 X2N  CAQ  NBD   aromatic  1.350  0.020  1.350
 X2N  CAQ  NBE   aromatic  1.311  0.020  1.311
 X2N  CAR  CBI   aromatic  1.389  0.020  1.389
 X2N  CAR  CBJ   aromatic  1.392  0.020  1.392
 X2N  CAR  C2    single    1.525  0.020  1.525
 X2N  CAS  NBD   aromatic  1.313  0.020  1.313
 X2N  CAS  NBV   aromatic  1.336  0.020  1.336
 X2N  CAT  NBF   double    1.285  0.020  1.285
 X2N  CAT  NBW   single    1.363  0.020  1.363
 X2N  CAU  CBS   single    1.526  0.020  1.526
 X2N  CAV  C2    single    1.533  0.020  1.533
 X2N  CAV  C7    single    1.522  0.020  1.522
 X2N  CAW  CAY   single    1.518  0.020  1.518
 X2N  CAW  NBT   single    1.446  0.020  1.446
 X2N  CAX  CAZ   single    1.514  0.020  1.514
 X2N  CAX  NBT   single    1.455  0.020  1.455
 X2N  CAY  NBU   single    1.448  0.020  1.448
 X2N  CAZ  NBU   single    1.454  0.020  1.454
 X2N  CBB  OBG   single    1.415  0.020  1.415
 X2N  CBB  C7    single    1.510  0.020  1.510
 X2N  CBC  NBV   single    1.442  0.020  1.442
 X2N  CBC  C2    single    1.534  0.020  1.534
 X2N  NBE  NBV   aromatic  1.336  0.020  1.336
 X2N  NBF  NBX   single    1.360  0.020  1.360
 X2N  OBG  CBK   single    1.353  0.020  1.353
 X2N  OBH  C2    single    1.411  0.020  1.411
 X2N  OBH  C32   single    1.426  0.020  1.426
 X2N  CBJ  CBO   aromatic  1.387  0.020  1.387
 X2N  CBL  NBT   single    1.406  0.020  1.406
 X2N  CBM  NBU   single    1.386  0.020  1.386
 X2N  CBN  NBW   single    1.412  0.020  1.412
 X2N  CBP  NBW   single    1.389  0.020  1.389
 X2N  CBP  NBX   single    1.359  0.020  1.359
 X2N  CBQ  CBS   single    1.538  0.020  1.538
 X2N  CBS  NBX   single    1.450  0.020  1.450
 X2N  C32  C7    single    1.527  0.020  1.527
 X2N  CAA  HAA1  single    0.970  0.020  1.090
 X2N  CAA  HAA2  single    0.970  0.020  1.090
 X2N  CAA  HAA3  single    0.970  0.020  1.090
 X2N  CAU  HAU1  single    0.970  0.020  1.090
 X2N  CAU  HAU2  single    0.970  0.020  1.090
 X2N  CAB  HAB1  single    0.970  0.020  1.090
 X2N  CAB  HAB2  single    0.970  0.020  1.090
 X2N  CAB  HAB3  single    0.970  0.020  1.090
 X2N  CBQ  HBQ   single    0.970  0.020  1.090
 X2N  OAD  HAD   single    0.850  0.020  0.980
 X2N  CAG  HAG   single    0.930  0.020  1.080
 X2N  CAH  HAH   single    0.930  0.020  1.080
 X2N  CAJ  HAJ   single    0.930  0.020  1.080
 X2N  CAI  HAI   single    0.930  0.020  1.080
 X2N  CAK  HAK   single    0.930  0.020  1.080
 X2N  CAL  HAL   single    0.930  0.020  1.080
 X2N  CAN  HAN   single    0.930  0.020  1.080
 X2N  CAM  HAM   single    0.930  0.020  1.080
 X2N  CAO  HAO   single    0.930  0.020  1.080
 X2N  CBO  HBO   single    0.930  0.020  1.080
 X2N  CAQ  HAQ   single    0.930  0.020  1.080
 X2N  CBJ  HBJ   single    0.930  0.020  1.080
 X2N  CAS  HAS   single    0.930  0.020  1.080
 X2N  CAT  HAT   single    0.930  0.020  1.080
 X2N  CBS  HBS   single    0.970  0.020  1.090
 X2N  CAV  HAV1  single    0.970  0.020  1.090
 X2N  CAV  HAV2  single    0.970  0.020  1.090
 X2N  C7   H7    single    0.970  0.020  1.090
 X2N  CAW  HAW1  single    0.970  0.020  1.090
 X2N  CAW  HAW2  single    0.970  0.020  1.090
 X2N  CAY  HAY1  single    0.970  0.020  1.090
 X2N  CAY  HAY2  single    0.970  0.020  1.090
 X2N  CAX  HAX1  single    0.970  0.020  1.090
 X2N  CAX  HAX2  single    0.970  0.020  1.090
 X2N  CAZ  HAZ1  single    0.970  0.020  1.090
 X2N  CAZ  HAZ2  single    0.970  0.020  1.090
 X2N  CBB  HBB1  single    0.970  0.020  1.090
 X2N  CBB  HBB2  single    0.970  0.020  1.090
 X2N  CBC  HBC1  single    0.970  0.020  1.090
 X2N  CBC  HBC2  single    0.970  0.020  1.090
 X2N  C32  H321  single    0.970  0.020  1.090
 X2N  C32  H322  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
 X2N  HAA3  CAA  HAA2  107.18  3.000
 X2N  HAA3  CAA  HAA1  107.64  3.000
 X2N  HAA2  CAA  HAA1  107.78  3.000
 X2N  HAA3  CAA  CAU   110.49  3.000
 X2N  HAA2  CAA  CAU   112.01  3.000
 X2N  HAA1  CAA  CAU   111.52  3.000
 X2N  HAB3  CAB  HAB2  107.62  3.000
 X2N  HAB3  CAB  HAB1  107.76  3.000
 X2N  HAB2  CAB  HAB1  107.98  3.000
 X2N  HAB3  CAB  CBQ   110.06  3.000
 X2N  HAB2  CAB  CBQ   110.92  3.000
 X2N  HAB1  CAB  CBQ   112.33  3.000
 X2N  HAD   OAD  CBQ   107.82  3.000
 X2N  HAG   CAG  CBI   120.97  3.000
 X2N  HAG   CAG  CAP   121.67  3.000
 X2N  CBI   CAG  CAP   117.36  3.000
 X2N  HAH   CAH  CBK   119.49  3.000
 X2N  HAH   CAH  CAJ   119.82  3.000
 X2N  CBK   CAH  CAJ   120.68  3.000
 X2N  HAI   CAI  CBK   121.66  3.000
 X2N  HAI   CAI  CAK   118.02  3.000
 X2N  CBK   CAI  CAK   120.32  3.000
 X2N  HAJ   CAJ  CBL   119.96  3.000
 X2N  HAJ   CAJ  CAH   118.53  3.000
 X2N  CBL   CAJ  CAH   121.49  3.000
 X2N  HAK   CAK  CBL   120.88  3.000
 X2N  HAK   CAK  CAI   117.47  3.000
 X2N  CBL   CAK  CAI   121.65  3.000
 X2N  HAL   CAL  CBM   120.67  3.000
 X2N  HAL   CAL  CAN   117.94  3.000
 X2N  CBM   CAL  CAN   121.38  3.000
 X2N  HAM   CAM  CBM   120.94  3.000
 X2N  HAM   CAM  CAO   117.59  3.000
 X2N  CBM   CAM  CAO   121.47  3.000
 X2N  HAN   CAN  CBN   120.28  3.000
 X2N  HAN   CAN  CAL   119.19  3.000
 X2N  CBN   CAN  CAL   120.53  3.000
 X2N  HAO   CAO  CBN   120.53  3.000
 X2N  HAO   CAO  CAM   119.11  3.000
 X2N  CBN   CAO  CAM   120.35  3.000
 X2N  CBO   CAP  CAG   121.94  3.000
 X2N  CBO   CAP  FAF   119.48  3.000
 X2N  CAG   CAP  FAF   118.58  3.000
 X2N  HAQ   CAQ  NBE   121.97  3.000
 X2N  HAQ   CAQ  NBD   123.47  3.000
 X2N  NBE   CAQ  NBD   114.56  3.000
 X2N  C2    CAR  CBJ   121.23  3.000
 X2N  C2    CAR  CBI   122.66  3.000
 X2N  CBJ   CAR  CBI   116.11  3.000
 X2N  HAS   CAS  NBV   123.07  3.000
 X2N  HAS   CAS  NBD   126.75  3.000
 X2N  NBV   CAS  NBD   110.18  3.000
 X2N  HAT   CAT  NBW   123.37  3.000
 X2N  HAT   CAT  NBF   124.90  3.000
 X2N  NBW   CAT  NBF   111.73  3.000
 X2N  HAU2  CAU  HAU1  106.44  3.000
 X2N  HAU2  CAU  CBS   109.69  3.000
 X2N  HAU1  CAU  CBS   107.56  3.000
 X2N  HAU2  CAU  CAA   110.02  3.000
 X2N  HAU1  CAU  CAA   109.58  3.000
 X2N  CBS   CAU  CAA   113.31  3.000
 X2N  HAV2  CAV  HAV1  107.60  3.000
 X2N  HAV2  CAV  C7    113.21  3.000
 X2N  HAV1  CAV  C7    110.50  3.000
 X2N  HAV2  CAV  C2    114.13  3.000
 X2N  HAV1  CAV  C2    109.38  3.000
 X2N  C7    CAV  C2    101.94  3.000
 X2N  HAW2  CAW  HAW1  107.46  3.000
 X2N  HAW2  CAW  NBT   111.97  3.000
 X2N  HAW1  CAW  NBT   109.53  3.000
 X2N  HAW2  CAW  CAY   108.92  3.000
 X2N  HAW1  CAW  CAY   107.67  3.000
 X2N  NBT   CAW  CAY   111.13  3.000
 X2N  HAX2  CAX  HAX1  107.34  3.000
 X2N  HAX2  CAX  NBT   110.20  3.000
 X2N  HAX1  CAX  NBT   110.89  3.000
 X2N  HAX2  CAX  CAZ   108.08  3.000
 X2N  HAX1  CAX  CAZ   109.38  3.000
 X2N  NBT   CAX  CAZ   110.84  3.000
 X2N  HAY2  CAY  HAY1  107.66  3.000
 X2N  HAY2  CAY  NBU   111.53  3.000
 X2N  HAY1  CAY  NBU   109.89  3.000
 X2N  HAY2  CAY  CAW   109.62  3.000
 X2N  HAY1  CAY  CAW   107.06  3.000
 X2N  NBU   CAY  CAW   110.93  3.000
 X2N  HAZ2  CAZ  HAZ1  107.41  3.000
 X2N  HAZ2  CAZ  NBU   110.75  3.000
 X2N  HAZ1  CAZ  NBU   110.47  3.000
 X2N  HAZ2  CAZ  CAX   107.70  3.000
 X2N  HAZ1  CAZ  CAX   109.55  3.000
 X2N  NBU   CAZ  CAX   110.85  3.000
 X2N  HBB2  CBB  HBB1  107.63  3.000
 X2N  HBB2  CBB  C7    110.00  3.000
 X2N  HBB1  CBB  C7    110.08  3.000
 X2N  HBB2  CBB  OBG   110.64  3.000
 X2N  HBB1  CBB  OBG   110.65  3.000
 X2N  C7    CBB  OBG   107.84  3.000
 X2N  CAS   NBD  CAQ   102.66  3.000
 X2N  NBV   NBE  CAQ   102.93  3.000
 X2N  NBX   NBF  CAT   105.24  3.000
 X2N  C32   OBH  C2    111.21  3.000
 X2N  CAR   CBI  CAG   123.81  3.000
 X2N  CAR   CBI  FAE   119.27  3.000
 X2N  CAG   CBI  FAE   116.92  3.000
 X2N  HBJ   CBJ  CBO   118.40  3.000
 X2N  HBJ   CBJ  CAR   119.30  3.000
 X2N  CBO   CBJ  CAR   122.30  3.000
 X2N  OBG   CBK  CAI   124.87  3.000
 X2N  OBG   CBK  CAH   116.49  3.000
 X2N  CAI   CBK  CAH   118.63  3.000
 X2N  NBT   CBL  CAK   123.21  3.000
 X2N  NBT   CBL  CAJ   119.57  3.000
 X2N  CAK   CBL  CAJ   117.21  3.000
 X2N  NBU   CBM  CAM   122.26  3.000
 X2N  NBU   CBM  CAL   120.66  3.000
 X2N  CAM   CBM  CAL   117.05  3.000
 X2N  NBW   CBN  CAO   120.97  3.000
 X2N  NBW   CBN  CAN   119.85  3.000
 X2N  CAO   CBN  CAN   119.17  3.000
 X2N  HBO   CBO  CBJ   120.77  3.000
 X2N  HBO   CBO  CAP   120.75  3.000
 X2N  CBJ   CBO  CAP   118.48  3.000
 X2N  NBX   CBP  NBW   102.79  3.000
 X2N  NBX   CBP  OAC   129.32  3.000
 X2N  NBW   CBP  OAC   127.88  3.000
 X2N  HBQ   CBQ  CBS   105.54  3.000
 X2N  HBQ   CBQ  OAD   105.62  3.000
 X2N  CBS   CBQ  OAD   112.69  3.000
 X2N  HBQ   CBQ  CAB   108.06  3.000
 X2N  CBS   CBQ  CAB   112.31  3.000
 X2N  OAD   CBQ  CAB   112.06  3.000
 X2N  HBS   CBS  NBX   105.51  3.000
 X2N  HBS   CBS  CBQ   107.11  3.000
 X2N  NBX   CBS  CBQ   110.79  3.000
 X2N  HBS   CBS  CAU   108.82  3.000
 X2N  NBX   CBS  CAU   111.15  3.000
 X2N  CBQ   CBS  CAU   113.08  3.000
 X2N  CBL   NBT  CAX   115.36  3.000
 X2N  CBL   NBT  CAW   116.71  3.000
 X2N  CAX   NBT  CAW   110.53  3.000
 X2N  CBM   NBU  CAZ   118.91  3.000
 X2N  CBM   NBU  CAY   119.06  3.000
 X2N  CAZ   NBU  CAY   111.67  3.000
 X2N  NBE   NBV  CBC   122.12  3.000
 X2N  NBE   NBV  CAS   109.67  3.000
 X2N  CBC   NBV  CAS   128.06  3.000
 X2N  CBP   NBW  CBN   125.90  3.000
 X2N  CBP   NBW  CAT   107.62  3.000
 X2N  CBN   NBW  CAT   126.42  3.000
 X2N  CBS   NBX  CBP   127.27  3.000
 X2N  CBS   NBX  NBF   120.11  3.000
 X2N  CBP   NBX  NBF   112.61  3.000
 X2N  OBH   C2   CBC   108.09  3.000
 X2N  OBH   C2   CAV   104.29  3.000
 X2N  CBC   C2   CAV   111.13  3.000
 X2N  OBH   C2   CAR   109.60  3.000
 X2N  CBC   C2   CAR   111.21  3.000
 X2N  CAV   C2   CAR   112.21  3.000
 X2N  H322  C32  H321  108.10  3.000
 X2N  H322  C32  C7    111.23  3.000
 X2N  H321  C32  C7    112.71  3.000
 X2N  H322  C32  OBH   108.76  3.000
 X2N  H321  C32  OBH   109.53  3.000
 X2N  C7    C32  OBH   106.44  3.000
 X2N  H7    C7   C32   109.97  3.000
 X2N  H7    C7   CBB   109.03  3.000
 X2N  C32   C7   CBB   114.13  3.000
 X2N  H7    C7   CAV   109.11  3.000
 X2N  C32   C7   CAV   101.67  3.000
 X2N  CBB   C7   CAV   112.68  3.000
 X2N  CBK   OBG  CBB   118.50  3.000
 X2N  HBC2  CBC  HBC1  107.58  3.000
 X2N  HBC2  CBC  C2    110.51  3.000
 X2N  HBC1  CBC  C2    109.24  3.000
 X2N  HBC2  CBC  NBV   107.39  3.000
 X2N  HBC1  CBC  NBV   108.91  3.000
 X2N  C2    CBC  NBV   113.04  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
 X2N  CONST_01  CBJ   CBO  CAP  CAG     0.00   0.0  0
 X2N  CONST_02  CBJ   CAR  CBI  CAG     0.00   0.0  0
 X2N  CONST_03  CAK   CBL  CAJ  CAH     0.00   0.0  0
 X2N  CONST_04  CAK   CAI  CBK  CAH     0.00   0.0  0
 X2N  CONST_05  CAJ   CBL  CAK  CAI     0.00   0.0  0
 X2N  CONST_06  CAJ   CAH  CBK  CAI     0.00   0.0  0
 X2N  CONST_07  CAO   CBN  CAN  CAL     0.00   0.0  0
 X2N  CONST_08  CAO   CAM  CBM  CAL     0.00   0.0  0
 X2N  CONST_09  CAN   CBN  CAO  CAM     0.00   0.0  0
 X2N  CONST_10  CAN   CAL  CBM  CAM     0.00   0.0  0
 X2N  CONST_11  CAR   CBI  CAG  CAP     0.00   0.0  0
 X2N  CONST_12  CAR   CBJ  CBO  CAP     0.00   0.0  0
 X2N  CONST_13  NBV   CAS  NBD  CAQ     0.00   0.0  0
 X2N  CONST_14  CAS   NBV  NBE  CAQ     0.00   0.0  0
 X2N  CONST_15  NBE   CAQ  NBD  CAS     0.00   0.0  0
 X2N  CONST_16  NBV   NBE  CAQ  NBD     0.00   0.0  0
 X2N  CONST_17  NBE   NBV  CAS  NBD     0.00   0.0  0
 X2N  CONST_18  CBO   CAP  CAG  CBI     0.00   0.0  0
 X2N  CONST_19  CBO   CBJ  CAR  CBI     0.00   0.0  0
 X2N  CONST_20  CBL   CAJ  CAH  CBK     0.00   0.0  0
 X2N  CONST_21  CBL   CAK  CAI  CBK     0.00   0.0  0
 X2N  CONST_22  CBN   CAN  CAL  CBM     0.00   0.0  0
 X2N  CONST_23  CBN   CAO  CAM  CBM     0.00   0.0  0
 X2N  CONST_24  C2    CAR  CBI  CAG   180.00   0.0  0
 X2N  CONST_25  NBT   CBL  CAJ  CAH   180.00   0.0  0
 X2N  CONST_26  NBT   CBL  CAK  CAI   180.00   0.0  0
 X2N  CONST_27  NBW   CBN  CAN  CAL   180.00   0.0  0
 X2N  CONST_28  NBW   CBN  CAO  CAM   180.00   0.0  0
 X2N  CONST_29  NBU   CBM  CAL  CAN   180.00   0.0  0
 X2N  CONST_30  NBU   CBM  CAM  CAO   180.00   0.0  0
 X2N  CONST_31  C2    CAR  CBJ  CBO   180.00   0.0  0
 X2N  CONST_32  CBP   NBX  NBF  CAT     0.00   0.0  0
 X2N  CONST_33  NBX   CBP  NBW  CAT     0.00   0.0  0
 X2N  CONST_34  CBN   NBW  CAT  NBF   180.00   0.0  0
 X2N  CONST_35  CBP   NBW  CAT  NBF     0.00   0.0  0
 X2N  CONST_36  NBW   CBP  NBX  NBF     0.00   0.0  0
 X2N  CONST_37  NBX   CBP  NBW  CBN   180.00   0.0  0
 X2N  CONST_38  NBX   NBF  CAT  NBW     0.00   0.0  0
 X2N  CONST_39  CAP   CAG  CBI  FAE   180.00   0.0  0
 X2N  CONST_40  CBJ   CAR  CBI  FAE   180.00   0.0  0
 X2N  CONST_41  C2    CAR  CBI  FAE     0.00   0.0  0
 X2N  CONST_42  CBI   CAG  CAP  FAF   180.00   0.0  0
 X2N  CONST_43  CBJ   CBO  CAP  FAF   180.00   0.0  0
 X2N  CONST_44  OBG   CBK  CAH  CAJ   180.00   0.0  0
 X2N  CONST_45  OBG   CBK  CAI  CAK   180.00   0.0  0
 X2N  CONST_46  CBC   NBV  NBE  CAQ   180.00   0.0  0
 X2N  CONST_47  NBD   CAS  NBV  CBC   180.00   0.0  0
 X2N  CONST_48  CAT   NBW  CBP  OAC   180.00   0.0  0
 X2N  CONST_49  CBN   NBW  CBP  OAC     0.00   0.0  0
 X2N  CONST_50  NBF   NBX  CBP  OAC   180.00   0.0  0
 X2N  CONST_51  CBS   NBX  NBF  CAT   180.00   0.0  0
 X2N  CONST_52  NBW   CBP  NBX  CBS   180.00   0.0  0
 X2N  CONST_53  HBO   CBO  CAP  CAG   180.00   0.0  0
 X2N  CONST_54  HAI   CAI  CBK  CAH   180.00   0.0  0
 X2N  CONST_55  HAH   CAH  CBK  CAI   180.00   0.0  0
 X2N  CONST_56  HAK   CAK  CBL  CAJ   180.00   0.0  0
 X2N  CONST_57  HAJ   CAJ  CBL  CAK   180.00   0.0  0
 X2N  CONST_58  HAM   CAM  CBM  CAL   180.00   0.0  0
 X2N  CONST_59  HAL   CAL  CBM  CAM   180.00   0.0  0
 X2N  CONST_60  HAO   CAO  CBN  CAN   180.00   0.0  0
 X2N  CONST_61  HAN   CAN  CBN  CAO   180.00   0.0  0
 X2N  CONST_62  HBJ   CBJ  CBO  CAP   180.00   0.0  0
 X2N  CONST_63  HAS   CAS  NBD  CAQ   180.00   0.0  0
 X2N  CONST_64  HAG   CAG  CBI  CAR   180.00   0.0  0
 X2N  CONST_65  HAQ   CAQ  NBD  CAS   180.00   0.0  0
 X2N  CONST_66  HAT   CAT  NBW  CBN     0.00   0.0  0
 X2N  CONST_67  CBS   NBX  CBP  OAC     0.00   0.0  0
 X2N  Var_01    CAW   NBT  CBL  CAJ  -170.58  30.0  2
 X2N  Var_02    CAY   NBU  CBM  CAL  -176.58  30.0  2
 X2N  Var_03    CAT   NBW  CBN  CAN    46.68  30.0  2
 X2N  Var_04    CAZ   CAX  NBT  CAW    57.23  30.0  1
 X2N  Var_05    CAY   CAW  NBT  CAX   -56.99  30.0  1
 X2N  Var_06    NBU   CAY  CAW  NBT    55.84  30.0  1
 X2N  Var_07    NBU   CAZ  CAX  NBT   -56.14  30.0  1
 X2N  Var_08    C7    C32  OBH  C2      2.88  30.0  1
 X2N  Var_09    C2    CBC  NBV  CAS   102.11  30.0  3
 X2N  Var_10    C7    CBB  OBG  CBK   179.44  30.0  1
 X2N  Var_11    HAA1  CAA  CAU  CBS   -57.51  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
 X2N  chir_01  CBQ  CAB  OAD  CBS  positiv
 X2N  chir_02  CBS  NBX  CAU  CBQ  negativ
 X2N  chir_03  C2   CAV  CAR  OBH  positiv
 X2N  chir_04  C7   CAV  CBB  C32  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
 X2N  plan-1  CAQ  0.020
 X2N  plan-1  CAS  0.020
 X2N  plan-1  NBD  0.020
 X2N  plan-1  NBE  0.020
 X2N  plan-1  NBV  0.020
 X2N  plan-1  HAS  0.020
 X2N  plan-1  CBC  0.020
 X2N  plan-1  HAQ  0.020
 X2N  plan-2  CAT  0.020
 X2N  plan-2  NBF  0.020
 X2N  plan-2  CBN  0.020
 X2N  plan-2  CBP  0.020
 X2N  plan-2  CBS  0.020
 X2N  plan-2  NBW  0.020
 X2N  plan-2  NBX  0.020
 X2N  plan-2  HAT  0.020
 X2N  plan-2  OAC  0.020
 X2N  plan-3  CAG  0.020
 X2N  plan-3  CAP  0.020
 X2N  plan-3  CAR  0.020
 X2N  plan-3  CBI  0.020
 X2N  plan-3  CBJ  0.020
 X2N  plan-3  CBO  0.020
 X2N  plan-3  C2   0.020
 X2N  plan-3  HAG  0.020
 X2N  plan-3  HBO  0.020
 X2N  plan-3  HBJ  0.020
 X2N  plan-3  FAE  0.020
 X2N  plan-3  FAF  0.020
 X2N  plan-4  CAH  0.020
 X2N  plan-4  CAI  0.020
 X2N  plan-4  CAJ  0.020
 X2N  plan-4  CAK  0.020
 X2N  plan-4  CBK  0.020
 X2N  plan-4  CBL  0.020
 X2N  plan-4  NBT  0.020
 X2N  plan-4  HAH  0.020
 X2N  plan-4  HAJ  0.020
 X2N  plan-4  HAI  0.020
 X2N  plan-4  HAK  0.020
 X2N  plan-4  OBG  0.020
 X2N  plan-5  CAL  0.020
 X2N  plan-5  CAM  0.020
 X2N  plan-5  CAN  0.020
 X2N  plan-5  CAO  0.020
 X2N  plan-5  CBM  0.020
 X2N  plan-5  CBN  0.020
 X2N  plan-5  NBU  0.020
 X2N  plan-5  NBW  0.020
 X2N  plan-5  HAL  0.020
 X2N  plan-5  HAN  0.020
 X2N  plan-5  HAM  0.020
 X2N  plan-5  HAO  0.020

