# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 30 21:09:30 2022
#   Inital geometry file: a 247 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](OC4=C3[C@@H](O)CC5=C4[C@@H]6[C@@H](O)[C@](O5)(Oc7cc(O)cc(O)c67)c8ccc(O)c(O)c8)c9ccc(O)c(O)c9)c2O[C@@H]1c%10ccc(O)c(O)c%10
#
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
 UFN  UFN  'None                     '  ligand  101  63  .  2022-03-31  2022-03-31
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_UFN
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
 UFN  CBX  C  CR16  0  -0.414   -6.6091  -14.6586   -7.7377
 UFN  CBY  C  CR6   0   0.281   -5.7695  -13.6722   -7.2568
 UFN  OCD  O  OH1   0  -0.645   -5.6141  -13.3873   -5.9436
 UFN  CBZ  C  CR6   0   0.288   -5.0159  -12.8969   -8.1503
 UFN  OCC  O  OH1   0  -0.627   -4.1802  -11.9312   -7.7201
 UFN  CCA  C  CR16  0  -0.331   -5.1324  -13.1379   -9.5088
 UFN  CCB  C  CR16  0  -0.317   -5.9717  -14.1375   -9.9886
 UFN  CBW  C  CR6   0   0.017   -6.7156  -14.9030   -9.1069
 UFN  CBU  C  CR6   0   0.495   -7.5801  -16.0557   -9.5551
 UFN  CBT  C  CR16  0   0.015   -6.9364  -17.4022   -9.2306
 UFN  OCK  O  OH1   0  -0.648   -5.7052  -17.4445   -9.8844
 UFN  OBP  O  O2    0  -0.490   -8.8129  -15.9275   -8.8718
 UFN  OBV  O  O     0  -0.512   -7.8038  -15.9329  -10.9317
 UFN  CBQ  C  CR66  0   0.398   -8.0803  -17.0219  -11.6999
 UFN  CCE  C  CR16  0  -0.483   -8.2802  -16.7654  -13.0472
 UFN  CCF  C  CR6   0   0.375   -8.5849  -17.8302  -13.8890
 UFN  OCI  O  OH1   0  -0.632   -8.7774  -17.5494  -15.1920
 UFN  CCG  C  CR16  0  -0.496   -8.6957  -19.1210  -13.3858
 UFN  CCH  C  CR6   0   0.319   -8.4847  -19.3495  -12.0289
 UFN  OCJ  O  OH1   0  -0.643   -8.6046  -20.6235  -11.6079
 UFN  CBR  C  CR66  0  -0.015   -8.1543  -18.3051  -11.1648
 UFN  CBS  C  CR16  0  -0.530   -7.9127  -18.4766   -9.6900
 UFN  CBB  C  C     0  -0.031   -9.1833  -18.2738   -8.9107
 UFN  CBA  C  C     0   0.317   -9.5369  -17.0332   -8.5693
 UFN  CAZ  C  CH2   0  -0.567  -10.7405  -16.7558   -7.7319
 UFN  CAY  C  CH1   0   0.011  -11.8266  -17.7974   -7.9619
 UFN  OBC  O  OH1   0  -0.659  -12.7871  -17.5944   -6.9500
 UFN  CAT  C  C     0   0.011  -11.2649  -19.2030   -7.9956
 UFN  CAU  C  C     0   0.378  -10.0386  -19.3799   -8.4927
 UFN  OAV  O  O2    0  -0.530   -9.4467  -20.5951   -8.6560
 UFN  CAW  C  CH1   0  -0.071  -10.0841  -21.6898   -8.0017
 UFN  CBG  C  CR6   0   0.127   -9.3448  -22.9441   -8.3714
 UFN  CBH  C  CR16  0  -0.464   -8.6855  -23.6359   -7.3560
 UFN  CBI  C  CR6   0   0.284   -7.9539  -24.7817   -7.6216
 UFN  OBM  O  OH1   0  -0.644   -7.2917  -25.4931   -6.6808
 UFN  CBJ  C  CR6   0   0.283   -7.8613  -25.2577   -8.9351
 UFN  OBN  O  OH1   0  -0.628   -7.1539  -26.3641   -9.2417
 UFN  CBK  C  CR16  0  -0.325   -8.5128  -24.5680   -9.9464
 UFN  CBL  C  CR16  0  -0.322   -9.2505  -23.4241   -9.6726
 UFN  CAX  C  CH1   0   0.046  -11.5784  -21.6558   -8.2868
 UFN  OBD  O  OH1   0  -0.662  -11.7615  -21.6896   -9.6784
 UFN  CAS  C  CH1   0  -0.437  -12.1580  -20.3645   -7.6664
 UFN  CAP  C  CR6   0  -0.092  -12.5200  -20.5526   -6.2024
 UFN  CAK  C  CR66  0   0.393  -11.6964  -20.2244   -5.1177
 UFN  OAL  O  O     0  -0.493  -10.4774  -19.7350   -5.4201
 UFN  CAO  C  CR6   0   0.358  -13.7725  -21.0941   -5.8929
 UFN  OBO  O  OH1   0  -0.633  -14.5699  -21.4390   -6.9268
 UFN  CAN  C  CR16  0  -0.507  -14.2028  -21.2584   -4.5831
 UFN  CAM  C  CR6   0   0.321  -13.3611  -20.9031   -3.5400
 UFN  OAR  O  OH1   0  -0.628  -13.8415  -21.0802   -2.2924
 UFN  CAJ  C  CR66  0  -0.150  -12.0820  -20.4034   -3.7852
 UFN  CAI  C  C     0  -0.544  -11.1353  -20.0788   -2.6599
 UFN  CAH  C  CR16  0   0.014   -9.6997  -19.9986   -3.1611
 UFN  OAQ  O  OH1   0  -0.656   -9.1849  -21.2550   -3.5207
 UFN  CAG  C  CR16  0  -0.038   -9.7029  -19.1217   -4.4058
 UFN  CAE  C  CR6   0   0.087   -8.3349  -18.8422   -4.9627
 UFN  CAF  C  CR16  0  -0.407   -7.6811  -19.7460   -5.7969
 UFN  CAA  C  CR6   0   0.272   -6.4185  -19.4703   -6.2890
 UFN  OBE  O  OH1   0  -0.648   -5.7453  -20.2866   -7.1355
 UFN  CAB  C  CR6   0   0.269   -5.7638  -18.2840   -5.9299
 UFN  OBF  O  OH1   0  -0.630   -4.5368  -17.9784   -6.4027
 UFN  CAC  C  CR16  0  -0.328   -6.4091  -17.3903   -5.0910
 UFN  CAD  C  CR16  0  -0.331   -7.6888  -17.6624   -4.6213
 UFN  H1   H  HCR6  0   0.273   -7.1778  -15.2507   -7.0279
 UFN  H2   H  HOH1  0   0.484   -6.1866  -13.9394   -5.3990
 UFN  H3   H  HOH1  0   0.471   -4.2097  -11.8600   -6.7586
 UFN  H4   H  HCR6  0   0.263   -4.5527  -12.5389  -10.2001
 UFN  H5   H  HCR6  0   0.251   -6.0261  -14.3049  -11.0545
 UFN  H6   H  HCR6  0   0.269   -6.8297  -17.4675   -8.1418
 UFN  H7   H  HOH1  0   0.458   -5.2936  -18.2936   -9.6921
 UFN  H8   H  HCR6  0   0.265   -8.2039  -15.7572  -13.4338
 UFN  H9   H  HOH1  0   0.473   -8.9793  -18.3533  -15.6841
 UFN  H10  H  HCR6  0   0.269   -8.9538  -19.9516  -14.0332
 UFN  H11  H  HOH1  0   0.485   -8.6776  -20.6839  -10.6455
 UFN  H12  H  HCR6  0   0.288   -7.4709  -19.4497   -9.4608
 UFN  H13  H  HCH2  0   0.262  -10.4406  -16.7714   -6.6755
 UFN  H14  H  HOH1  0   0.456  -13.5689  -18.1185   -7.1485
 UFN  H15  H  HCH1  0   0.272   -9.9791  -21.5551   -6.9211
 UFN  H16  H  HCR6  0   0.269   -8.7406  -23.2707   -6.3342
 UFN  H17  H  HOH1  0   0.481   -7.4070  -25.1041   -5.8065
 UFN  H18  H  HOH1  0   0.470   -6.7557  -26.7430   -8.4491
 UFN  H19  H  HCR6  0   0.262   -8.4388  -24.9360  -10.9623
 UFN  H20  H  HCR6  0   0.250   -9.7493  -22.9197  -10.4868
 UFN  H21  H  HCH1  0   0.241  -12.0337  -22.5261   -7.7975
 UFN  H22  H  HOH1  0   0.454  -12.7048  -21.7485   -9.8597
 UFN  H23  H  HCH1  0   0.268  -13.1069  -20.1866   -8.1894
 UFN  H24  H  HOH1  0   0.476  -15.4169  -21.7671   -6.6039
 UFN  H25  H  HCR6  0   0.265  -15.1878  -21.6578   -4.3679
 UFN  H26  H  HOH1  0   0.479  -13.2217  -20.7622   -1.6274
 UFN  H27  H  H     0   0.264  -11.3942  -19.1246   -2.1889
 UFN  H28  H  H     0   0.258  -11.1837  -20.8303   -1.8633
 UFN  H29  H  HCR6  0   0.241   -9.0826  -19.5074   -2.3980
 UFN  H30  H  HOH1  0   0.455   -9.1749  -21.8150   -2.7379
 UFN  H31  H  HCR6  0   0.260  -10.1636  -18.1648   -4.1260
 UFN  H32  H  HCR6  0   0.278   -8.1551  -20.6763   -6.0808
 UFN  H33  H  HOH1  0   0.479   -6.2944  -21.0317   -7.4072
 UFN  H34  H  HOH1  0   0.471   -4.2196  -18.6737   -6.9913
 UFN  H35  H  HCR6  0   0.266   -5.9143  -16.4640   -4.8251
 UFN  H36  H  HCR6  0   0.248   -8.1818  -16.9381   -3.9841
 UFN  H37  H  HCH2  0   0.267  -11.1326  -15.7585   -7.9392
 UFN  H38  H  HCH1  0   0.213  -12.2814  -17.6017   -8.9487

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
 UFN  OCI  CCF  single    1.347  0.020  1.347
 UFN  CCF  CCE  aromatic  1.391  0.020  1.391
 UFN  CCF  CCG  aromatic  1.390  0.020  1.390
 UFN  CCE  CBQ  aromatic  1.386  0.020  1.386
 UFN  CCG  CCH  aromatic  1.392  0.020  1.392
 UFN  CBQ  OBV  single    1.361  0.020  1.361
 UFN  CBQ  CBR  aromatic  1.392  0.020  1.392
 UFN  CCH  CBR  aromatic  1.395  0.020  1.395
 UFN  CCH  OCJ  single    1.347  0.020  1.347
 UFN  OBV  CBU  single    1.400  0.020  1.400
 UFN  CBK  CBL  aromatic  1.388  0.020  1.388
 UFN  CBK  CBJ  aromatic  1.387  0.020  1.387
 UFN  CBR  CBS  single    1.504  0.020  1.504
 UFN  OBN  CBJ  single    1.349  0.020  1.349
 UFN  CBL  CBG  aromatic  1.390  0.020  1.390
 UFN  CCB  CCA  aromatic  1.391  0.020  1.391
 UFN  CCB  CBW  aromatic  1.384  0.020  1.384
 UFN  CBJ  CBI  aromatic  1.400  0.020  1.400
 UFN  CCA  CBZ  aromatic  1.385  0.020  1.385
 UFN  CBU  CBW  single    1.509  0.020  1.509
 UFN  CBU  OBP  single    1.415  0.020  1.415
 UFN  CBU  CBT  single    1.527  0.020  1.527
 UFN  OBD  CAX  single    1.404  0.020  1.404
 UFN  CBS  CBB  single    1.504  0.020  1.504
 UFN  CBS  CBT  single    1.523  0.020  1.523
 UFN  CBW  CBX  aromatic  1.395  0.020  1.395
 UFN  OBP  CBA  single    1.356  0.020  1.356
 UFN  OCK  CBT  single    1.395  0.020  1.395
 UFN  CBA  CBB  double    1.334  0.020  1.334
 UFN  CBA  CAZ  single    1.492  0.020  1.492
 UFN  CBB  CAU  single    1.459  0.020  1.459
 UFN  CBG  CAW  single    1.502  0.020  1.502
 UFN  CBG  CBH  aromatic  1.394  0.020  1.394
 UFN  CBZ  OCC  single    1.348  0.020  1.348
 UFN  CBZ  CBY  aromatic  1.403  0.020  1.403
 UFN  OAV  CAU  single    1.362  0.020  1.362
 UFN  OAV  CAW  single    1.426  0.020  1.426
 UFN  CBI  CBH  aromatic  1.385  0.020  1.385
 UFN  CBI  OBM  single    1.353  0.020  1.353
 UFN  CAZ  CAY  single    1.522  0.020  1.522
 UFN  CAU  CAT  double    1.335  0.020  1.335
 UFN  CAY  CAT  single    1.514  0.020  1.514
 UFN  CAY  OBC  single    1.410  0.020  1.410
 UFN  CAT  CAS  single    1.502  0.020  1.502
 UFN  CAW  CAX  single    1.522  0.020  1.522
 UFN  CAX  CAS  single    1.545  0.020  1.545
 UFN  CBX  CBY  aromatic  1.382  0.020  1.382
 UFN  CBY  OCD  single    1.353  0.020  1.353
 UFN  CAS  CAP  single    1.520  0.020  1.520
 UFN  OBF  CAB  single    1.350  0.020  1.350
 UFN  CAB  CAC  aromatic  1.385  0.020  1.385
 UFN  CAB  CAA  aromatic  1.402  0.020  1.402
 UFN  OBO  CAO  single    1.350  0.020  1.350
 UFN  CAC  CAD  aromatic  1.390  0.020  1.390
 UFN  OBE  CAA  single    1.355  0.020  1.355
 UFN  CAA  CAF  aromatic  1.383  0.020  1.383
 UFN  CAP  CAO  aromatic  1.399  0.020  1.399
 UFN  CAP  CAK  aromatic  1.401  0.020  1.401
 UFN  CAD  CAE  aromatic  1.388  0.020  1.388
 UFN  OAL  CAK  single    1.348  0.020  1.348
 UFN  OAL  CAG  single    1.416  0.020  1.416
 UFN  CAF  CAE  aromatic  1.393  0.020  1.393
 UFN  CAO  CAN  aromatic  1.388  0.020  1.388
 UFN  CAE  CAG  single    1.503  0.020  1.503
 UFN  CAK  CAJ  aromatic  1.399  0.020  1.399
 UFN  CAG  CAH  single    1.523  0.020  1.523
 UFN  CAN  CAM  aromatic  1.387  0.020  1.387
 UFN  CAJ  CAM  aromatic  1.395  0.020  1.395
 UFN  CAJ  CAI  single    1.506  0.020  1.506
 UFN  OAQ  CAH  single    1.405  0.020  1.405
 UFN  CAH  CAI  single    1.523  0.020  1.523
 UFN  CAM  OAR  single    1.349  0.020  1.349
 UFN  CBX  H1   single    0.930  0.020  1.080
 UFN  OCD  H2   single    0.850  0.020  0.980
 UFN  OCC  H3   single    0.850  0.020  0.980
 UFN  CCA  H4   single    0.930  0.020  1.080
 UFN  CCB  H5   single    0.930  0.020  1.080
 UFN  CBT  H6   single    0.970  0.020  1.090
 UFN  OCK  H7   single    0.850  0.020  0.980
 UFN  CCE  H8   single    0.930  0.020  1.080
 UFN  OCI  H9   single    0.850  0.020  0.980
 UFN  CCG  H10  single    0.930  0.020  1.080
 UFN  OCJ  H11  single    0.850  0.020  0.980
 UFN  CBS  H12  single    0.970  0.020  1.090
 UFN  CAZ  H13  single    0.970  0.020  1.090
 UFN  OBC  H14  single    0.850  0.020  0.980
 UFN  CAW  H15  single    0.970  0.020  1.090
 UFN  CBH  H16  single    0.930  0.020  1.080
 UFN  OBM  H17  single    0.850  0.020  0.980
 UFN  OBN  H18  single    0.850  0.020  0.980
 UFN  CBK  H19  single    0.930  0.020  1.080
 UFN  CBL  H20  single    0.930  0.020  1.080
 UFN  CAX  H21  single    0.970  0.020  1.090
 UFN  OBD  H22  single    0.850  0.020  0.980
 UFN  CAS  H23  single    0.970  0.020  1.090
 UFN  OBO  H24  single    0.850  0.020  0.980
 UFN  CAN  H25  single    0.930  0.020  1.080
 UFN  OAR  H26  single    0.850  0.020  0.980
 UFN  CAI  H27  single    0.970  0.020  1.090
 UFN  CAI  H28  single    0.970  0.020  1.090
 UFN  CAH  H29  single    0.970  0.020  1.090
 UFN  OAQ  H30  single    0.850  0.020  0.980
 UFN  CAG  H31  single    0.970  0.020  1.090
 UFN  CAF  H32  single    0.930  0.020  1.080
 UFN  OBE  H33  single    0.850  0.020  0.980
 UFN  OBF  H34  single    0.850  0.020  0.980
 UFN  CAC  H35  single    0.930  0.020  1.080
 UFN  CAD  H36  single    0.930  0.020  1.080
 UFN  CAZ  H37  single    0.970  0.020  1.090
 UFN  CAY  H38  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
 UFN  H1   CBX  CBW  120.43  3.000
 UFN  H1   CBX  CBY  118.70  3.000
 UFN  CBW  CBX  CBY  120.87  3.000
 UFN  CBZ  CBY  OCD  116.12  3.000
 UFN  OCD  CBY  CBX  123.92  3.000
 UFN  CBZ  CBY  CBX  119.95  3.000
 UFN  H2   OCD  CBY  111.08  3.000
 UFN  CCA  CBZ  OCC  119.35  3.000
 UFN  OCC  CBZ  CBY  121.72  3.000
 UFN  CCA  CBZ  CBY  118.92  3.000
 UFN  H3   OCC  CBZ  110.62  3.000
 UFN  H4   CCA  CCB  120.03  3.000
 UFN  H4   CCA  CBZ  119.01  3.000
 UFN  CCB  CCA  CBZ  120.96  3.000
 UFN  H5   CCB  CBW  121.04  3.000
 UFN  H5   CCB  CCA  118.82  3.000
 UFN  CBW  CCB  CCA  120.13  3.000
 UFN  CBU  CBW  CCB  122.75  3.000
 UFN  CBU  CBW  CBX  117.98  3.000
 UFN  CCB  CBW  CBX  119.16  3.000
 UFN  OBV  CBU  OBP  109.12  3.000
 UFN  OBP  CBU  CBT  110.14  3.000
 UFN  OBV  CBU  CBT  110.71  3.000
 UFN  CBT  CBU  CBW  111.65  3.000
 UFN  OBP  CBU  CBW  106.64  3.000
 UFN  OBV  CBU  CBW  108.46  3.000
 UFN  H6   CBT  CBS  108.67  3.000
 UFN  H6   CBT  OCK  112.20  3.000
 UFN  CBS  CBT  OCK  113.78  3.000
 UFN  H6   CBT  CBU  107.74  3.000
 UFN  OCK  CBT  CBU  107.41  3.000
 UFN  CBS  CBT  CBU  106.73  3.000
 UFN  H7   OCK  CBT  108.09  3.000
 UFN  CBA  OBP  CBU  119.93  3.000
 UFN  CBQ  OBV  CBU  121.15  3.000
 UFN  CBR  CBQ  CCE  122.45  3.000
 UFN  CBR  CBQ  OBV  122.09  3.000
 UFN  CCE  CBQ  OBV  115.46  3.000
 UFN  H8   CCE  CCF  120.81  3.000
 UFN  H8   CCE  CBQ  120.63  3.000
 UFN  CCF  CCE  CBQ  118.56  3.000
 UFN  CCG  CCF  OCI  122.18  3.000
 UFN  CCG  CCF  CCE  120.61  3.000
 UFN  OCI  CCF  CCE  117.20  3.000
 UFN  H9   OCI  CCF  110.48  3.000
 UFN  H10  CCG  CCH  119.49  3.000
 UFN  H10  CCG  CCF  120.94  3.000
 UFN  CCH  CCG  CCF  119.56  3.000
 UFN  CBR  CCH  OCJ  122.37  3.000
 UFN  OCJ  CCH  CCG  116.51  3.000
 UFN  CBR  CCH  CCG  121.11  3.000
 UFN  H11  OCJ  CCH  112.13  3.000
 UFN  CBS  CBR  CCH  124.05  3.000
 UFN  CBS  CBR  CBQ  118.25  3.000
 UFN  CCH  CBR  CBQ  117.67  3.000
 UFN  H12  CBS  CBB  110.66  3.000
 UFN  H12  CBS  CBR  111.84  3.000
 UFN  CBB  CBS  CBR  110.91  3.000
 UFN  H12  CBS  CBT  107.81  3.000
 UFN  CBB  CBS  CBT  106.86  3.000
 UFN  CBR  CBS  CBT  108.56  3.000
 UFN  CAU  CBB  CBA  118.43  3.000
 UFN  CAU  CBB  CBS  122.77  3.000
 UFN  CBA  CBB  CBS  118.80  3.000
 UFN  CAZ  CBA  CBB  122.02  3.000
 UFN  CAZ  CBA  OBP  113.84  3.000
 UFN  CBB  CBA  OBP  124.03  3.000
 UFN  H37  CAZ  H13  107.09  3.000
 UFN  H37  CAZ  CAY  109.89  3.000
 UFN  H13  CAZ  CAY  109.29  3.000
 UFN  H37  CAZ  CBA  110.67  3.000
 UFN  H13  CAZ  CBA  108.47  3.000
 UFN  CAY  CAZ  CBA  111.31  3.000
 UFN  H38  CAY  CAT  107.31  3.000
 UFN  H38  CAY  OBC  109.60  3.000
 UFN  CAT  CAY  OBC  113.73  3.000
 UFN  H38  CAY  CAZ  107.92  3.000
 UFN  OBC  CAY  CAZ  106.20  3.000
 UFN  CAT  CAY  CAZ  111.95  3.000
 UFN  H14  OBC  CAY  109.09  3.000
 UFN  CAS  CAT  CAU  121.70  3.000
 UFN  CAS  CAT  CAY  119.51  3.000
 UFN  CAU  CAT  CAY  118.17  3.000
 UFN  OAV  CAU  CAT  124.21  3.000
 UFN  CAT  CAU  CBB  123.00  3.000
 UFN  OAV  CAU  CBB  112.79  3.000
 UFN  CAW  OAV  CAU  115.84  3.000
 UFN  H15  CAW  CAX  106.06  3.000
 UFN  H15  CAW  CBG  107.38  3.000
 UFN  CAX  CAW  CBG  117.12  3.000
 UFN  H15  CAW  OAV  108.41  3.000
 UFN  CAX  CAW  OAV  109.63  3.000
 UFN  CBG  CAW  OAV  107.95  3.000
 UFN  CBL  CBG  CBH  118.57  3.000
 UFN  CBH  CBG  CAW  117.89  3.000
 UFN  CBL  CBG  CAW  123.51  3.000
 UFN  H16  CBH  CBI  119.02  3.000
 UFN  H16  CBH  CBG  119.61  3.000
 UFN  CBI  CBH  CBG  121.37  3.000
 UFN  CBJ  CBI  OBM  116.19  3.000
 UFN  OBM  CBI  CBH  124.07  3.000
 UFN  CBJ  CBI  CBH  119.74  3.000
 UFN  H17  OBM  CBI  111.11  3.000
 UFN  CBK  CBJ  OBN  119.25  3.000
 UFN  OBN  CBJ  CBI  121.80  3.000
 UFN  CBK  CBJ  CBI  118.95  3.000
 UFN  H18  OBN  CBJ  110.61  3.000
 UFN  H19  CBK  CBL  120.08  3.000
 UFN  H19  CBK  CBJ  118.88  3.000
 UFN  CBL  CBK  CBJ  121.04  3.000
 UFN  H20  CBL  CBK  118.79  3.000
 UFN  H20  CBL  CBG  120.87  3.000
 UFN  CBK  CBL  CBG  120.34  3.000
 UFN  H21  CAX  CAS  109.15  3.000
 UFN  H21  CAX  OBD  111.65  3.000
 UFN  CAS  CAX  OBD  111.66  3.000
 UFN  H21  CAX  CAW  107.83  3.000
 UFN  CAS  CAX  CAW  108.16  3.000
 UFN  OBD  CAX  CAW  108.26  3.000
 UFN  H22  OBD  CAX  108.42  3.000
 UFN  H23  CAS  CAP  105.84  3.000
 UFN  H23  CAS  CAX  105.56  3.000
 UFN  CAP  CAS  CAX  111.88  3.000
 UFN  H23  CAS  CAT  106.52  3.000
 UFN  CAP  CAS  CAT  116.65  3.000
 UFN  CAX  CAS  CAT  109.59  3.000
 UFN  CAO  CAP  CAK  116.47  3.000
 UFN  CAK  CAP  CAS  125.23  3.000
 UFN  CAO  CAP  CAS  118.31  3.000
 UFN  CAJ  CAK  OAL  120.63  3.000
 UFN  CAJ  CAK  CAP  123.07  3.000
 UFN  OAL  CAK  CAP  116.29  3.000
 UFN  CAG  OAL  CAK  119.42  3.000
 UFN  CAN  CAO  OBO  120.60  3.000
 UFN  CAN  CAO  CAP  122.13  3.000
 UFN  OBO  CAO  CAP  117.26  3.000
 UFN  H24  OBO  CAO  110.44  3.000
 UFN  H25  CAN  CAM  119.77  3.000
 UFN  H25  CAN  CAO  120.81  3.000
 UFN  CAM  CAN  CAO  119.42  3.000
 UFN  CAJ  CAM  OAR  122.43  3.000
 UFN  OAR  CAM  CAN  116.49  3.000
 UFN  CAJ  CAM  CAN  121.07  3.000
 UFN  H26  OAR  CAM  111.48  3.000
 UFN  CAI  CAJ  CAM  121.49  3.000
 UFN  CAI  CAJ  CAK  120.73  3.000
 UFN  CAM  CAJ  CAK  117.78  3.000
 UFN  H28  CAI  H27  105.92  3.000
 UFN  H28  CAI  CAH  108.48  3.000
 UFN  H27  CAI  CAH  108.58  3.000
 UFN  H28  CAI  CAJ  111.56  3.000
 UFN  H27  CAI  CAJ  111.13  3.000
 UFN  CAH  CAI  CAJ  110.98  3.000
 UFN  H29  CAH  CAG  108.17  3.000
 UFN  H29  CAH  OAQ  111.86  3.000
 UFN  CAG  CAH  OAQ  107.86  3.000
 UFN  H29  CAH  CAI  108.95  3.000
 UFN  OAQ  CAH  CAI  112.50  3.000
 UFN  CAG  CAH  CAI  107.30  3.000
 UFN  H30  OAQ  CAH  108.42  3.000
 UFN  H31  CAG  CAE  108.30  3.000
 UFN  H31  CAG  CAH  107.13  3.000
 UFN  CAE  CAG  CAH  114.08  3.000
 UFN  H31  CAG  OAL  109.30  3.000
 UFN  CAH  CAG  OAL  109.72  3.000
 UFN  CAE  CAG  OAL  108.24  3.000
 UFN  CAD  CAE  CAF  118.72  3.000
 UFN  CAF  CAE  CAG  121.89  3.000
 UFN  CAD  CAE  CAG  119.38  3.000
 UFN  H32  CAF  CAA  118.56  3.000
 UFN  H32  CAF  CAE  120.63  3.000
 UFN  CAA  CAF  CAE  120.81  3.000
 UFN  CAB  CAA  OBE  115.97  3.000
 UFN  OBE  CAA  CAF  123.76  3.000
 UFN  CAB  CAA  CAF  120.27  3.000
 UFN  H33  OBE  CAA  111.01  3.000
 UFN  CAC  CAB  OBF  119.31  3.000
 UFN  CAC  CAB  CAA  118.92  3.000
 UFN  OBF  CAB  CAA  121.76  3.000
 UFN  H34  OBF  CAB  110.46  3.000
 UFN  H35  CAC  CAD  120.33  3.000
 UFN  H35  CAC  CAB  119.18  3.000
 UFN  CAD  CAC  CAB  120.48  3.000
 UFN  H36  CAD  CAC  119.13  3.000
 UFN  H36  CAD  CAE  120.08  3.000
 UFN  CAC  CAD  CAE  120.79  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
 UFN  CONST_01  CCA  CCB  CBW  CBX     0.00   0.0  0
 UFN  CONST_02  CCA  CBZ  CBY  CBX     0.00   0.0  0
 UFN  CONST_03  CCB  CCA  CBZ  CBY     0.00   0.0  0
 UFN  CONST_04  CCB  CBW  CBX  CBY     0.00   0.0  0
 UFN  CONST_05  CBW  CCB  CCA  CBZ     0.00   0.0  0
 UFN  CONST_06  CBW  CBX  CBY  CBZ     0.00   0.0  0
 UFN  CONST_07  CCG  CCF  CCE  CBQ     0.00   0.0  0
 UFN  CONST_08  CCG  CCH  CBR  CBQ     0.00   0.0  0
 UFN  CONST_09  CCH  CCG  CCF  CCE     0.00   0.0  0
 UFN  CONST_10  CCH  CBR  CBQ  CCE     0.00   0.0  0
 UFN  CONST_11  CBR  CBQ  CCE  CCF     0.00   0.0  0
 UFN  CONST_12  CBR  CCH  CCG  CCF     0.00   0.0  0
 UFN  CONST_13  CBJ  CBK  CBL  CBG     0.00   0.0  0
 UFN  CONST_14  CBJ  CBI  CBH  CBG     0.00   0.0  0
 UFN  CONST_15  CBK  CBL  CBG  CBH     0.00   0.0  0
 UFN  CONST_16  CBK  CBJ  CBI  CBH     0.00   0.0  0
 UFN  CONST_17  CBL  CBK  CBJ  CBI     0.00   0.0  0
 UFN  CONST_18  CBL  CBG  CBH  CBI     0.00   0.0  0
 UFN  CONST_19  CAM  CAN  CAO  CAP     0.00   0.0  0
 UFN  CONST_20  CAM  CAJ  CAK  CAP     0.00   0.0  0
 UFN  CONST_21  CAN  CAO  CAP  CAK     0.00   0.0  0
 UFN  CONST_22  CAN  CAM  CAJ  CAK     0.00   0.0  0
 UFN  CONST_23  CAJ  CAK  CAP  CAO     0.00   0.0  0
 UFN  CONST_24  CAJ  CAM  CAN  CAO     0.00   0.0  0
 UFN  CONST_25  CAB  CAC  CAD  CAE     0.00   0.0  0
 UFN  CONST_26  CAB  CAA  CAF  CAE     0.00   0.0  0
 UFN  CONST_27  CAC  CAB  CAA  CAF     0.00   0.0  0
 UFN  CONST_28  CAC  CAD  CAE  CAF     0.00   0.0  0
 UFN  CONST_29  CAD  CAC  CAB  CAA     0.00   0.0  0
 UFN  CONST_30  CAD  CAE  CAF  CAA     0.00   0.0  0
 UFN  CONST_31  CBU  CBW  CBX  CBY   180.00   0.0  0
 UFN  CONST_32  CBU  CBW  CCB  CCA   180.00   0.0  0
 UFN  CONST_33  CBK  CBL  CBG  CAW   180.00   0.0  0
 UFN  CONST_34  CBI  CBH  CBG  CAW   180.00   0.0  0
 UFN  CONST_35  CAN  CAO  CAP  CAS   180.00   0.0  0
 UFN  CONST_36  OAL  CAK  CAP  CAS     0.00   0.0  0
 UFN  CONST_37  CAJ  CAK  CAP  CAS   180.00   0.0  0
 UFN  CONST_38  CAC  CAD  CAE  CAG   180.00   0.0  0
 UFN  CONST_39  CAA  CAF  CAE  CAG   180.00   0.0  0
 UFN  CONST_40  OCC  CBZ  CBY  CBX   180.00   0.0  0
 UFN  CONST_41  CCA  CBZ  CBY  OCD   180.00   0.0  0
 UFN  CONST_42  CBW  CBX  CBY  OCD   180.00   0.0  0
 UFN  CONST_43  CCB  CCA  CBZ  OCC   180.00   0.0  0
 UFN  CONST_44  OCI  CCF  CCE  CBQ   180.00   0.0  0
 UFN  CONST_45  OCJ  CCH  CBR  CBQ   180.00   0.0  0
 UFN  CONST_46  OCJ  CCH  CCG  CCF   180.00   0.0  0
 UFN  CONST_47  CCH  CCG  CCF  OCI   180.00   0.0  0
 UFN  CONST_48  CBS  CBR  CCH  OCJ     0.00   0.0  0
 UFN  CONST_49  OBM  CBI  CBH  CBG   180.00   0.0  0
 UFN  CONST_50  OBN  CBJ  CBI  CBH   180.00   0.0  0
 UFN  CONST_51  CBK  CBJ  CBI  OBM   180.00   0.0  0
 UFN  CONST_52  CBL  CBK  CBJ  OBN   180.00   0.0  0
 UFN  CONST_53  OBO  CAO  CAP  CAS     0.00   0.0  0
 UFN  CONST_54  OBO  CAO  CAP  CAK   180.00   0.0  0
 UFN  CONST_55  OAR  CAM  CAJ  CAK   180.00   0.0  0
 UFN  CONST_56  OAR  CAM  CAN  CAO   180.00   0.0  0
 UFN  CONST_57  CAM  CAN  CAO  OBO   180.00   0.0  0
 UFN  CONST_58  CAI  CAJ  CAM  OAR     0.00   0.0  0
 UFN  CONST_59  OBE  CAA  CAF  CAE   180.00   0.0  0
 UFN  CONST_60  OBF  CAB  CAA  CAF   180.00   0.0  0
 UFN  CONST_61  CAC  CAB  CAA  OBE   180.00   0.0  0
 UFN  CONST_62  CAD  CAC  CAB  OBF   180.00   0.0  0
 UFN  CONST_63  H5   CCB  CBW  CBX   180.00   0.0  0
 UFN  CONST_64  H4   CCA  CBZ  CBY   180.00   0.0  0
 UFN  CONST_65  H1   CBX  CBY  CBZ   180.00   0.0  0
 UFN  CONST_66  H8   CCE  CBQ  OBV     0.00   0.0  0
 UFN  CONST_67  H10  CCG  CCF  CCE   180.00   0.0  0
 UFN  CONST_68  H20  CBL  CBG  CAW     0.00   0.0  0
 UFN  CONST_69  H16  CBH  CBG  CAW     0.00   0.0  0
 UFN  CONST_70  H19  CBK  CBL  CBG   180.00   0.0  0
 UFN  CONST_71  H25  CAN  CAO  CAP   180.00   0.0  0
 UFN  CONST_72  H36  CAD  CAE  CAG     0.00   0.0  0
 UFN  CONST_73  H32  CAF  CAE  CAG     0.00   0.0  0
 UFN  CONST_74  H35  CAC  CAD  CAE   180.00   0.0  0
 UFN  Var_01    CCE  CBQ  OBV  CBU  -179.94  30.0  1
 UFN  Var_02    CBB  CBA  OBP  CBU    -2.02  30.0  3
 UFN  Var_03    CBS  CBB  CBA  OBP    -0.58  30.0  1
 UFN  Var_04    CAY  CAZ  CBA  OBP   152.87  30.0  1
 UFN  Var_05    OAV  CAU  CBB  CBS    11.63  30.0  1
 UFN  Var_06    CAY  CAT  CAU  CBB     4.65  30.0  1
 UFN  Var_07    CAH  CAI  CAJ  CAK   -18.02  30.0  1

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
 UFN  chir_01  CBU  CBW  OBV  CBT  negativ
 UFN  chir_02  CBT  OCK  CBU  CBS  negativ
 UFN  chir_03  CBS  CBT  CBB  CBR  negativ
 UFN  chir_04  CAY  OBC  CAZ  CAT  negativ
 UFN  chir_05  CAW  OAV  CAX  CBG  negativ
 UFN  chir_06  CAX  OBD  CAW  CAS  negativ
 UFN  chir_07  CAS  CAT  CAX  CAP  negativ
 UFN  chir_08  CAH  OAQ  CAI  CAG  positiv
 UFN  chir_09  CAG  OAL  CAH  CAE  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
 UFN  plan-1  CBX  0.020
 UFN  plan-1  CBY  0.020
 UFN  plan-1  OCD  0.020
 UFN  plan-1  CBZ  0.020
 UFN  plan-1  OCC  0.020
 UFN  plan-1  CCA  0.020
 UFN  plan-1  CCB  0.020
 UFN  plan-1  CBW  0.020
 UFN  plan-1  CBU  0.020
 UFN  plan-1  H1   0.020
 UFN  plan-1  H4   0.020
 UFN  plan-1  H5   0.020
 UFN  plan-2  CAW  0.020
 UFN  plan-2  CBG  0.020
 UFN  plan-2  CBH  0.020
 UFN  plan-2  CBI  0.020
 UFN  plan-2  OBM  0.020
 UFN  plan-2  CBJ  0.020
 UFN  plan-2  OBN  0.020
 UFN  plan-2  CBK  0.020
 UFN  plan-2  CBL  0.020
 UFN  plan-2  H16  0.020
 UFN  plan-2  H19  0.020
 UFN  plan-2  H20  0.020
 UFN  plan-3  CAS  0.020
 UFN  plan-3  CAP  0.020
 UFN  plan-3  CAK  0.020
 UFN  plan-3  OAL  0.020
 UFN  plan-3  CAO  0.020
 UFN  plan-3  OBO  0.020
 UFN  plan-3  CAN  0.020
 UFN  plan-3  CAM  0.020
 UFN  plan-3  OAR  0.020
 UFN  plan-3  CAJ  0.020
 UFN  plan-3  CAI  0.020
 UFN  plan-3  H25  0.020
 UFN  plan-4  OBV  0.020
 UFN  plan-4  CBQ  0.020
 UFN  plan-4  CCE  0.020
 UFN  plan-4  CCF  0.020
 UFN  plan-4  OCI  0.020
 UFN  plan-4  CCG  0.020
 UFN  plan-4  CCH  0.020
 UFN  plan-4  OCJ  0.020
 UFN  plan-4  CBR  0.020
 UFN  plan-4  CBS  0.020
 UFN  plan-4  H8   0.020
 UFN  plan-4  H10  0.020
 UFN  plan-5  CAG  0.020
 UFN  plan-5  CAE  0.020
 UFN  plan-5  CAF  0.020
 UFN  plan-5  CAA  0.020
 UFN  plan-5  OBE  0.020
 UFN  plan-5  CAB  0.020
 UFN  plan-5  OBF  0.020
 UFN  plan-5  CAC  0.020
 UFN  plan-5  CAD  0.020
 UFN  plan-5  H32  0.020
 UFN  plan-5  H35  0.020
 UFN  plan-5  H36  0.020

