# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 25 04:05:18 2020
#   Inital geometry file: a 363 line input string
#   Ligand name: (2S,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxy-octadecoxy]-3,4,5-trihydroxy-N-(phenylmethyl)oxane-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(=O)NCc2ccccc2)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
#
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
 QUY  QUY  (2S,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxy-octadecoxy]-3,4,5-trihydroxy-N-(phenylmethyl)oxane-2-carboxamide  ligand  172  68  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_QUY
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
 QUY  CAA   C  CH3   0  -0.662   27.0434   -3.2701  -1.0212
 QUY  CAB   C  CH2   0  -0.419   25.8225   -3.2438  -0.1115
 QUY  CAC   C  CH2   0  -0.406   24.5145   -3.1315  -0.8852
 QUY  CAD   C  CH2   0  -0.412   23.2815   -3.0999   0.0095
 QUY  CAE   C  CH2   0  -0.411   21.9787   -2.9731  -0.7701
 QUY  CAF   C  CH2   0  -0.412   20.7424   -2.9325   0.1199
 QUY  CAG   C  CH2   0  -0.412   19.4438   -2.7934  -0.6645
 QUY  CAH   C  CH2   0  -0.412   18.2047   -2.7385   0.2207
 QUY  CAI   C  CH2   0  -0.412   16.9103   -2.5892  -0.5688
 QUY  CAJ   C  CH2   0  -0.412   15.6693   -2.5146   0.3120
 QUY  CAK   C  CH2   0  -0.412   14.3788   -2.3555  -0.4820
 QUY  CAL   C  CH2   0  -0.412   13.1377   -2.2543   0.3957
 QUY  CAM   C  CH2   0  -0.412   11.8497   -2.0857  -0.4005
 QUY  CAN   C  CH2   0  -0.411   10.6128   -1.9470   0.4777
 QUY  CAO   C  CH2   0  -0.412    9.3238   -1.7690  -0.3151
 QUY  CAP   C  CH2   0  -0.411    8.1006   -1.5732   0.5708
 QUY  CAQ   C  CH2   0  -0.412    6.8033   -1.3863  -0.2067
 QUY  CAR   C  CH2   0  -0.410    5.6115   -1.1030   0.6981
 QUY  CAS   C  CH2   0  -0.414    4.2972   -0.9016  -0.0461
 QUY  CAT   C  CH2   0  -0.418    3.1548   -0.5215   0.8872
 QUY  CAU   C  CH2   0  -0.423    1.8211   -0.2967   0.1867
 QUY  CAV   C  CH2   0  -0.408    0.7477    0.2158   1.1377
 QUY  CAW   C  CH2   0  -0.413   -0.5797    0.5220   0.4584
 QUY  CAX   C  CH2   0  -0.415   -1.6309    1.0238   1.4403
 QUY  CAY   C  CH2   0  -0.591   -2.9937    1.2222   0.7912
 QUY  CAZ   C  C     0   0.585   -4.0635    1.6576   1.7689
 QUY  OBA   O  O     0  -0.500   -4.0856    1.2642   2.9260
 QUY  NBB   N  NH1   0  -0.633   -4.9769    2.5062   1.2623
 QUY  CBC   C  CH1   0  -0.189   -6.1703    2.9293   1.9572
 QUY  CBD   C  CH1   0   0.042   -7.4533    2.3272   1.3430
 QUY  OBE   O  OH1   0  -0.659   -8.5838    2.9171   1.9446
 QUY  CBF   C  CH1   0   0.012   -7.5329    0.7879   1.4346
 QUY  OBG   O  OH1   0  -0.656   -6.4664    0.1604   0.7556
 QUY  CBH   C  CH2   0  -0.445   -8.8816    0.2648   0.9391
 QUY  CBI   C  CH2   0  -0.409   -9.0040   -1.2523   1.0120
 QUY  CBJ   C  CH2   0  -0.412  -10.3612   -1.7542   0.5331
 QUY  CBK   C  CH2   0  -0.411  -10.4881   -3.2710   0.5876
 QUY  CBL   C  CH2   0  -0.411  -11.8344   -3.7846   0.0919
 QUY  CBM   C  CH2   0  -0.411  -11.9525   -5.3023   0.1433
 QUY  CBN   C  CH2   0  -0.411  -13.2936   -5.8230  -0.3588
 QUY  CBO   C  CH2   0  -0.411  -13.4049   -7.3413  -0.3070
 QUY  CBP   C  CH2   0  -0.411  -14.7432   -7.8678  -0.8107
 QUY  CBQ   C  CH2   0  -0.410  -14.8491   -9.3865  -0.7573
 QUY  CBR   C  CH2   0  -0.411  -16.1863   -9.9178  -1.2590
 QUY  CBS   C  CH2   0  -0.406  -16.2873  -11.4367  -1.2045
 QUY  CBT   C  CH2   0  -0.418  -17.6252  -11.9730  -1.6996
 QUY  CBU   C  CH3   0  -0.662  -17.7117  -13.4917  -1.6398
 QUY  CBV   C  CH2   0  -0.136   -6.1953    4.4505   1.9988
 QUY  OBW   O  O2    0  -0.499   -6.2161    4.9192   0.6638
 QUY  CBX   C  CH1   0   0.247   -5.9537    6.2714   0.5018
 QUY  OBY   O  O2    0  -0.495   -4.6277    6.5993   0.8340
 QUY  CBZ   C  CH1   0  -0.021   -6.2395    6.6436  -0.9567
 QUY  OCA   O  OH1   0  -0.667   -7.5240    6.2441  -1.3605
 QUY  CCB   C  CH1   0   0.024   -5.2251    5.9639  -1.8735
 QUY  OCC   O  OH1   0  -0.668   -5.3928    6.3409  -3.2139
 QUY  CCD   C  CH1   0  -0.015   -3.8074    6.3199  -1.4412
 QUY  OCE   O  OH1   0  -0.660   -3.5972    7.6879  -1.6676
 QUY  CCF   C  CH1   0  -0.078   -3.6598    5.9571   0.0467
 QUY  CDA   C  C     0   0.507   -2.2979    6.3869   0.5759
 QUY  NDA   N  NH1   0  -0.638   -1.3108    5.5210   0.2927
 QUY  ODA   O  O     0  -0.466   -2.1196    7.4395   1.1604
 QUY  CDB   C  CH2   0  -0.315    0.0679    5.7517   0.6788
 QUY  CDC   C  CR6   0   0.058    0.9921    4.8278  -0.0653
 QUY  CDD   C  CR16  0  -0.301    1.8346    3.9662   0.6277
 QUY  CDE   C  CR16  0  -0.229    2.7111    3.1331  -0.0557
 QUY  CDF   C  CR16  0  -0.264    2.7438    3.1439  -1.4420
 QUY  CDG   C  CR16  0  -0.242    1.8987    3.9963  -2.1432
 QUY  CDH   C  CR16  0  -0.281    1.0315    4.8347  -1.4588
 QUY  HAA   H  HCH3  0   0.216   27.0061   -4.1212  -1.7035
 QUY  HAAA  H  HCH3  0   0.215   27.0995   -2.3643  -1.6281
 QUY  HAAB  H  HCH3  0   0.225   27.9706   -3.3431  -0.4515
 QUY  HAB   H  HCH2  0   0.210   25.8032   -4.1482   0.5048
 QUY  HABA  H  HCH2  0   0.210   25.9027   -2.4043   0.5863
 QUY  HAC   H  HCH2  0   0.205   24.5371   -2.2263  -1.5030
 QUY  HACA  H  HCH2  0   0.206   24.4335   -3.9715  -1.5846
 QUY  HAD   H  HCH2  0   0.206   23.2533   -4.0084   0.6217
 QUY  HADA  H  HCH2  0   0.206   23.3666   -2.2640   0.7131
 QUY  HAE   H  HCH2  0   0.206   22.0112   -2.0661  -1.3846
 QUY  HAEA  H  HCH2  0   0.206   21.8918   -3.8100  -1.4721
 QUY  HAF   H  HCH2  0   0.206   20.7040   -3.8417   0.7306
 QUY  HAFA  H  HCH2  0   0.206   20.8320   -2.0985   0.8252
 QUY  HAG   H  HCH2  0   0.206   19.4879   -1.8877  -1.2803
 QUY  HAGA  H  HCH2  0   0.206   19.3510   -3.6303  -1.3658
 QUY  HAH   H  HCH2  0   0.206   18.1553   -3.6455   0.8340
 QUY  HAHA  H  HCH2  0   0.206   18.2998   -1.9034   0.9239
 QUY  HAI   H  HCH2  0   0.206   16.9670   -1.6877  -1.1897
 QUY  HAIA  H  HCH2  0   0.206   16.8103   -3.4289  -1.2657
 QUY  HAJ   H  HCH2  0   0.206   15.6075   -3.4166   0.9314
 QUY  HAJA  H  HCH2  0   0.206   15.7718   -1.6759   1.0100
 QUY  HAK   H  HCH2  0   0.206   14.4493   -1.4613  -1.1119
 QUY  HAKA  H  HCH2  0   0.206   14.2687   -3.2007  -1.1708
 QUY  HAL   H  HCH2  0   0.206   13.0624   -3.1481   1.0254
 QUY  HALA  H  HCH2  0   0.206   13.2512   -1.4095   1.0846
 QUY  HAM   H  HCH2  0   0.205   11.9358   -1.2035  -1.0452
 QUY  HAMA  H  HCH2  0   0.206   11.7243   -2.9400  -1.0753
 QUY  HAN   H  HCH2  0   0.206   10.5234   -2.8274   1.1242
 QUY  HANA  H  HCH2  0   0.205   10.7438   -1.0923   1.1511
 QUY  HAO   H  HCH2  0   0.205    9.4268   -0.9078  -0.9850
 QUY  HAOA  H  HCH2  0   0.206    9.1724   -2.6386  -0.9644
 QUY  HAP   H  HCH2  0   0.207    7.9975   -2.4295   1.2468
 QUY  HAPA  H  HCH2  0   0.205    8.2614   -0.7014   1.2154
 QUY  HAQ   H  HCH2  0   0.205    6.9221   -0.5617  -0.9186
 QUY  HAQA  H  HCH2  0   0.206    6.6069   -2.2799  -0.8092
 QUY  HAR   H  HCH2  0   0.207    5.4965   -1.9208   1.4184
 QUY  HARA  H  HCH2  0   0.204    5.8235   -0.2080   1.2941
 QUY  HAS   H  HCH2  0   0.204    4.4228   -0.1174  -0.8019
 QUY  HASA  H  HCH2  0   0.208    4.0407   -1.8144  -0.5943
 QUY  HAT   H  HCH2  0   0.213    3.0374   -1.2935   1.6557
 QUY  HATA  H  HCH2  0   0.203    3.4316    0.3931   1.4246
 QUY  HAU   H  HCH2  0   0.213    1.9522    0.4256  -0.6256
 QUY  HAUA  H  HCH2  0   0.211    1.4872   -1.2289  -0.2816
 QUY  HAV   H  HCH2  0   0.208    0.5877   -0.5185   1.9351
 QUY  HAVA  H  HCH2  0   0.208    1.1142    1.1233   1.6296
 QUY  HAW   H  HCH2  0   0.211   -0.4214    1.2691  -0.3274
 QUY  HAWA  H  HCH2  0   0.209   -0.9501   -0.3792  -0.0425
 QUY  HAX   H  HCH2  0   0.224   -1.7242    0.3135   2.2649
 QUY  HAXA  H  HCH2  0   0.217   -1.2923    1.9666   1.8825
 QUY  HAY   H  HCH2  0   0.235   -2.9206    1.9285  -0.0407
 QUY  HAYA  H  HCH2  0   0.268   -3.3329    0.2781   0.3511
 QUY  HNBB  H  HNH1  0   0.388   -4.9248    2.7193   0.2792
 QUY  HBC   H  HCH1  0   0.267   -6.0824    2.5833   2.9908
 QUY  HBD   H  HCH1  0   0.230   -7.5054    2.6092   0.2837
 QUY  HOBE  H  HOH1  0   0.446   -8.6063    2.6628   2.8743
 QUY  HBF   H  HCH1  0   0.219   -7.4120    0.5002   2.4877
 QUY  HOBG  H  HOH1  0   0.440   -6.5498    0.3557  -0.1843
 QUY  HBH   H  HCH2  0   0.226   -9.6861    0.7139   1.5246
 QUY  HBHA  H  HCH2  0   0.211   -9.0380    0.5971  -0.0958
 QUY  HBI   H  HCH2  0   0.211   -8.2185   -1.7229   0.4151
 QUY  HBIA  H  HCH2  0   0.207   -8.8404   -1.5809   2.0449
 QUY  HBJ   H  HCH2  0   0.206  -11.1550   -1.3000   1.1363
 QUY  HBJA  H  HCH2  0   0.206  -10.5308   -1.4135  -0.4947
 QUY  HBK   H  HCH2  0   0.206   -9.6870   -3.7224  -0.0084
 QUY  HBKA  H  HCH2  0   0.206  -10.3263   -3.6116   1.6166
 QUY  HBL   H  HCH2  0   0.206  -12.6372   -3.3369   0.6883
 QUY  HBLA  H  HCH2  0   0.205  -11.9962   -3.4429  -0.9367
 QUY  HBM   H  HCH2  0   0.206  -11.1459   -5.7486  -0.4493
 QUY  HBMA  H  HCH2  0   0.205  -11.7937   -5.6432   1.1727
 QUY  HBN   H  HCH2  0   0.206  -14.1013   -5.3788   0.2337
 QUY  HBNA  H  HCH2  0   0.205  -13.4525   -5.4826  -1.3883
 QUY  HBO   H  HCH2  0   0.206  -12.5955   -7.7845  -0.8979
 QUY  HBOA  H  HCH2  0   0.205  -13.2465   -7.6809   0.7229
 QUY  HBP   H  HCH2  0   0.206  -15.5533   -7.4260  -0.2198
 QUY  HBPA  H  HCH2  0   0.205  -14.9020   -7.5291  -1.8407
 QUY  HBQ   H  HCH2  0   0.206  -14.0387   -9.8275  -1.3486
 QUY  HBQA  H  HCH2  0   0.205  -14.6886   -9.7245   0.2727
 QUY  HBR   H  HCH2  0   0.205  -16.9969   -9.4781  -0.6671
 QUY  HBRA  H  HCH2  0   0.205  -16.3477   -9.5803  -2.2890
 QUY  HBS   H  HCH2  0   0.205  -15.4784  -11.8762  -1.7990
 QUY  HBSA  H  HCH2  0   0.205  -16.1220  -11.7748  -0.1752
 QUY  HBT   H  HCH2  0   0.209  -18.4326  -11.5342  -1.1049
 QUY  HBTA  H  HCH2  0   0.209  -17.7918  -11.6378  -2.7281
 QUY  HBU   H  HCH3  0   0.215  -16.9404  -13.9534  -2.2593
 QUY  HBUA  H  HCH3  0   0.215  -17.5735  -13.8552  -0.6195
 QUY  HBUB  H  HCH3  0   0.225  -18.6785  -13.8542  -1.9910
 QUY  HBV   H  HCH2  0   0.226   -7.0638    4.8222   2.5516
 QUY  HBVA  H  HCH2  0   0.230   -5.2972    4.7901   2.5249
 QUY  HBX   H  HCH1  0   0.238   -6.5695    6.8756   1.1816
 QUY  HBZ   H  HCH1  0   0.238   -6.1207    7.7309  -1.0423
 QUY  HOCA  H  HOH1  0   0.459   -8.1617    6.8981  -1.0598
 QUY  HCB   H  HCH1  0   0.224   -5.3315    4.8747  -1.7608
 QUY  HOCC  H  HOH1  0   0.451   -6.2853    6.0945  -3.4780
 QUY  HCD   H  HCH1  0   0.249   -3.1028    5.7033  -2.0157
 QUY  HOCE  H  HOH1  0   0.458   -2.6534    7.8678  -1.7015
 QUY  HCF   H  HCH1  0   0.227   -3.7384    4.8646   0.1390
 QUY  HNDA  H  HNH1  0   0.391   -1.5439    4.6165  -0.0847
 QUY  HDB   H  HCH2  0   0.265    0.3205    6.7909   0.4583
 QUY  HDBA  H  HCH2  0   0.260    0.1928    5.6158   1.7564
 QUY  HDD   H  HCR6  0   0.254    1.8083    3.9465   1.7107
 QUY  HDE   H  HCR6  0   0.256    3.3625    2.4704   0.4998
 QUY  HDF   H  HCR6  0   0.257    3.4238    2.4923  -1.9760
 QUY  HDG   H  HCR6  0   0.258    1.9209    4.0127  -3.2253
 QUY  HDH   H  HCR6  0   0.250    0.3849    5.5043  -2.0141

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
 QUY  CAB  CAA   single    1.523  0.020  1.523
 QUY  CAA  HAA   single    0.970  0.020  1.090
 QUY  CAA  HAAA  single    0.970  0.020  1.090
 QUY  CAA  HAAB  single    0.970  0.020  1.090
 QUY  CAC  CAB   single    1.524  0.020  1.524
 QUY  CAB  HAB   single    0.970  0.020  1.090
 QUY  CAB  HABA  single    0.970  0.020  1.090
 QUY  CAD  CAC   single    1.524  0.020  1.524
 QUY  CAC  HAC   single    0.970  0.020  1.090
 QUY  CAC  HACA  single    0.970  0.020  1.090
 QUY  CAE  CAD   single    1.524  0.020  1.524
 QUY  CAD  HAD   single    0.970  0.020  1.090
 QUY  CAD  HADA  single    0.970  0.020  1.090
 QUY  CAF  CAE   single    1.524  0.020  1.524
 QUY  CAE  HAE   single    0.970  0.020  1.090
 QUY  CAE  HAEA  single    0.970  0.020  1.090
 QUY  CAG  CAF   single    1.523  0.020  1.523
 QUY  CAF  HAF   single    0.970  0.020  1.090
 QUY  CAF  HAFA  single    0.970  0.020  1.090
 QUY  CAH  CAG   single    1.524  0.020  1.524
 QUY  CAG  HAG   single    0.970  0.020  1.090
 QUY  CAG  HAGA  single    0.970  0.020  1.090
 QUY  CAI  CAH   single    1.524  0.020  1.524
 QUY  CAH  HAH   single    0.970  0.020  1.090
 QUY  CAH  HAHA  single    0.970  0.020  1.090
 QUY  CAJ  CAI   single    1.524  0.020  1.524
 QUY  CAI  HAI   single    0.970  0.020  1.090
 QUY  CAI  HAIA  single    0.970  0.020  1.090
 QUY  CAJ  CAK   single    1.524  0.020  1.524
 QUY  CAJ  HAJ   single    0.970  0.020  1.090
 QUY  CAJ  HAJA  single    0.970  0.020  1.090
 QUY  CAL  CAK   single    1.523  0.020  1.523
 QUY  CAK  HAK   single    0.970  0.020  1.090
 QUY  CAK  HAKA  single    0.970  0.020  1.090
 QUY  CAL  CAM   single    1.524  0.020  1.524
 QUY  CAL  HAL   single    0.970  0.020  1.090
 QUY  CAL  HALA  single    0.970  0.020  1.090
 QUY  CAM  CAN   single    1.523  0.020  1.523
 QUY  CAM  HAM   single    0.970  0.020  1.090
 QUY  CAM  HAMA  single    0.970  0.020  1.090
 QUY  CAN  CAO   single    1.524  0.020  1.524
 QUY  CAN  HAN   single    0.970  0.020  1.090
 QUY  CAN  HANA  single    0.970  0.020  1.090
 QUY  CAO  CAP   single    1.523  0.020  1.523
 QUY  CAO  HAO   single    0.970  0.020  1.090
 QUY  CAO  HAOA  single    0.970  0.020  1.090
 QUY  CAP  CAQ   single    1.524  0.020  1.524
 QUY  CAP  HAP   single    0.970  0.020  1.090
 QUY  CAP  HAPA  single    0.970  0.020  1.090
 QUY  CAQ  CAR   single    1.523  0.020  1.523
 QUY  CAQ  HAQ   single    0.970  0.020  1.090
 QUY  CAQ  HAQA  single    0.970  0.020  1.090
 QUY  CAS  CAR   single    1.524  0.020  1.524
 QUY  CAR  HAR   single    0.970  0.020  1.090
 QUY  CAR  HARA  single    0.970  0.020  1.090
 QUY  CAS  CAT   single    1.523  0.020  1.523
 QUY  CAS  HAS   single    0.970  0.020  1.090
 QUY  CAS  HASA  single    0.970  0.020  1.090
 QUY  CAT  CAU   single    1.523  0.020  1.523
 QUY  CAT  HAT   single    0.970  0.020  1.090
 QUY  CAT  HATA  single    0.970  0.020  1.090
 QUY  CAV  CAU   single    1.523  0.020  1.523
 QUY  CAU  HAU   single    0.970  0.020  1.090
 QUY  CAU  HAUA  single    0.970  0.020  1.090
 QUY  CAV  CAW   single    1.522  0.020  1.522
 QUY  CAV  HAV   single    0.970  0.020  1.090
 QUY  CAV  HAVA  single    0.970  0.020  1.090
 QUY  CAX  CAW   single    1.524  0.020  1.524
 QUY  CAW  HAW   single    0.970  0.020  1.090
 QUY  CAW  HAWA  single    0.970  0.020  1.090
 QUY  CAX  CAY   single    1.522  0.020  1.522
 QUY  CAX  HAX   single    0.970  0.020  1.090
 QUY  CAX  HAXA  single    0.970  0.020  1.090
 QUY  CAZ  CAY   single    1.513  0.020  1.513
 QUY  CAY  HAY   single    0.970  0.020  1.090
 QUY  CAY  HAYA  single    0.970  0.020  1.090
 QUY  OBA  CAZ   double    1.222  0.020  1.222
 QUY  CAZ  NBB   single    1.346  0.020  1.346
 QUY  CBC  NBB   single    1.444  0.020  1.444
 QUY  NBB  HNBB  single    0.860  0.020  1.020
 QUY  CBV  CBC   single    1.522  0.020  1.522
 QUY  CBC  CBD   single    1.545  0.020  1.545
 QUY  CBC  HBC   single    0.970  0.020  1.090
 QUY  OBE  CBD   single    1.410  0.020  1.410
 QUY  CBD  CBF   single    1.544  0.020  1.544
 QUY  CBD  HBD   single    0.970  0.020  1.090
 QUY  OBE  HOBE  single    0.850  0.020  0.980
 QUY  CBH  CBF   single    1.529  0.020  1.529
 QUY  CBF  OBG   single    1.411  0.020  1.411
 QUY  CBF  HBF   single    0.970  0.020  1.090
 QUY  OBG  HOBG  single    0.850  0.020  0.980
 QUY  CBH  CBI   single    1.524  0.020  1.524
 QUY  CBH  HBH   single    0.970  0.020  1.090
 QUY  CBH  HBHA  single    0.970  0.020  1.090
 QUY  CBI  CBJ   single    1.524  0.020  1.524
 QUY  CBI  HBI   single    0.970  0.020  1.090
 QUY  CBI  HBIA  single    0.970  0.020  1.090
 QUY  CBJ  CBK   single    1.523  0.020  1.523
 QUY  CBJ  HBJ   single    0.970  0.020  1.090
 QUY  CBJ  HBJA  single    0.970  0.020  1.090
 QUY  CBK  CBL   single    1.524  0.020  1.524
 QUY  CBK  HBK   single    0.970  0.020  1.090
 QUY  CBK  HBKA  single    0.970  0.020  1.090
 QUY  CBL  CBM   single    1.523  0.020  1.523
 QUY  CBL  HBL   single    0.970  0.020  1.090
 QUY  CBL  HBLA  single    0.970  0.020  1.090
 QUY  CBM  CBN   single    1.524  0.020  1.524
 QUY  CBM  HBM   single    0.970  0.020  1.090
 QUY  CBM  HBMA  single    0.970  0.020  1.090
 QUY  CBN  CBO   single    1.523  0.020  1.523
 QUY  CBN  HBN   single    0.970  0.020  1.090
 QUY  CBN  HBNA  single    0.970  0.020  1.090
 QUY  CBO  CBP   single    1.524  0.020  1.524
 QUY  CBO  HBO   single    0.970  0.020  1.090
 QUY  CBO  HBOA  single    0.970  0.020  1.090
 QUY  CBQ  CBP   single    1.523  0.020  1.523
 QUY  CBP  HBP   single    0.970  0.020  1.090
 QUY  CBP  HBPA  single    0.970  0.020  1.090
 QUY  CBQ  CBR   single    1.524  0.020  1.524
 QUY  CBQ  HBQ   single    0.970  0.020  1.090
 QUY  CBQ  HBQA  single    0.970  0.020  1.090
 QUY  CBR  CBS   single    1.523  0.020  1.523
 QUY  CBR  HBR   single    0.970  0.020  1.090
 QUY  CBR  HBRA  single    0.970  0.020  1.090
 QUY  CBT  CBS   single    1.524  0.020  1.524
 QUY  CBS  HBS   single    0.970  0.020  1.090
 QUY  CBS  HBSA  single    0.970  0.020  1.090
 QUY  CBT  CBU   single    1.522  0.020  1.522
 QUY  CBT  HBT   single    0.970  0.020  1.090
 QUY  CBT  HBTA  single    0.970  0.020  1.090
 QUY  CBU  HBU   single    0.970  0.020  1.090
 QUY  CBU  HBUA  single    0.970  0.020  1.090
 QUY  CBU  HBUB  single    0.970  0.020  1.090
 QUY  CBV  OBW   single    1.415  0.020  1.415
 QUY  CBV  HBV   single    0.970  0.020  1.090
 QUY  CBV  HBVA  single    0.970  0.020  1.090
 QUY  CBX  OBW   single    1.387  0.020  1.387
 QUY  OBY  CBX   single    1.406  0.020  1.406
 QUY  CBX  CBZ   single    1.532  0.020  1.532
 QUY  CBX  HBX   single    0.970  0.020  1.090
 QUY  OBY  CCF   single    1.403  0.020  1.403
 QUY  CBZ  CCB   single    1.527  0.020  1.527
 QUY  CBZ  OCA   single    1.404  0.020  1.404
 QUY  CBZ  HBZ   single    0.970  0.020  1.090
 QUY  OCA  HOCA  single    0.850  0.020  0.980
 QUY  CCD  CCB   single    1.524  0.020  1.524
 QUY  CCB  OCC   single    1.402  0.020  1.402
 QUY  CCB  HCB   single    0.970  0.020  1.090
 QUY  OCC  HOCC  single    0.850  0.020  0.980
 QUY  OCE  CCD   single    1.402  0.020  1.402
 QUY  CCF  CCD   single    1.539  0.020  1.539
 QUY  CCD  HCD   single    0.970  0.020  1.090
 QUY  OCE  HOCE  single    0.850  0.020  0.980
 QUY  CDA  CCF   single    1.523  0.020  1.523
 QUY  CCF  HCF   single    0.970  0.020  1.090
 QUY  NDA  CDA   single    1.343  0.020  1.343
 QUY  CDA  ODA   double    1.217  0.020  1.217
 QUY  CDB  NDA   single    1.450  0.020  1.450
 QUY  NDA  HNDA  single    0.860  0.020  1.020
 QUY  CDC  CDB   single    1.504  0.020  1.504
 QUY  CDB  HDB   single    0.970  0.020  1.090
 QUY  CDB  HDBA  single    0.970  0.020  1.090
 QUY  CDD  CDC   aromatic  1.390  0.020  1.390
 QUY  CDC  CDH   aromatic  1.394  0.020  1.394
 QUY  CDE  CDD   aromatic  1.389  0.020  1.389
 QUY  CDD  HDD   single    0.930  0.020  1.080
 QUY  CDE  CDF   aromatic  1.387  0.020  1.387
 QUY  CDE  HDE   single    0.930  0.020  1.080
 QUY  CDF  CDG   aromatic  1.390  0.020  1.390
 QUY  CDF  HDF   single    0.930  0.020  1.080
 QUY  CDG  CDH   aromatic  1.387  0.020  1.387
 QUY  CDG  HDG   single    0.930  0.020  1.080
 QUY  CDH  HDH   single    0.930  0.020  1.080

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
 QUY  HAAB  CAA  HAAA  107.59  3.000
 QUY  HAAB  CAA  HAA   107.66  3.000
 QUY  HAAA  CAA  HAA   107.53  3.000
 QUY  HAAB  CAA  CAB   111.76  3.000
 QUY  HAAA  CAA  CAB   111.03  3.000
 QUY  HAA   CAA  CAB   111.07  3.000
 QUY  HABA  CAB  HAB   106.02  3.000
 QUY  HABA  CAB  CAC   109.27  3.000
 QUY  HAB   CAB  CAC   109.37  3.000
 QUY  HABA  CAB  CAA   109.60  3.000
 QUY  HAB   CAB  CAA   109.65  3.000
 QUY  CAC   CAB  CAA   112.71  3.000
 QUY  HACA  CAC  HAC   105.95  3.000
 QUY  HACA  CAC  CAD   109.31  3.000
 QUY  HAC   CAC  CAD   109.29  3.000
 QUY  HACA  CAC  CAB   109.33  3.000
 QUY  HAC   CAC  CAB   109.23  3.000
 QUY  CAD   CAC  CAB   113.45  3.000
 QUY  HADA  CAD  HAD   106.00  3.000
 QUY  HADA  CAD  CAE   109.35  3.000
 QUY  HAD   CAD  CAE   109.44  3.000
 QUY  HADA  CAD  CAC   109.27  3.000
 QUY  HAD   CAD  CAC   109.37  3.000
 QUY  CAE   CAD  CAC   113.16  3.000
 QUY  HAEA  CAE  HAE   105.97  3.000
 QUY  HAEA  CAE  CAF   109.28  3.000
 QUY  HAE   CAE  CAF   109.24  3.000
 QUY  HAEA  CAE  CAD   109.39  3.000
 QUY  HAE   CAE  CAD   109.29  3.000
 QUY  CAF   CAE  CAD   113.40  3.000
 QUY  HAFA  CAF  HAF   105.99  3.000
 QUY  HAFA  CAF  CAG   109.36  3.000
 QUY  HAF   CAF  CAG   109.44  3.000
 QUY  HAFA  CAF  CAE   109.26  3.000
 QUY  HAF   CAF  CAE   109.37  3.000
 QUY  CAG   CAF  CAE   113.16  3.000
 QUY  HAGA  CAG  HAG   105.96  3.000
 QUY  HAGA  CAG  CAH   109.29  3.000
 QUY  HAG   CAG  CAH   109.23  3.000
 QUY  HAGA  CAG  CAF   109.39  3.000
 QUY  HAG   CAG  CAF   109.29  3.000
 QUY  CAH   CAG  CAF   113.41  3.000
 QUY  HAHA  CAH  HAH   105.99  3.000
 QUY  HAHA  CAH  CAI   109.36  3.000
 QUY  HAH   CAH  CAI   109.44  3.000
 QUY  HAHA  CAH  CAG   109.25  3.000
 QUY  HAH   CAH  CAG   109.39  3.000
 QUY  CAI   CAH  CAG   113.16  3.000
 QUY  HAIA  CAI  HAI   105.95  3.000
 QUY  HAIA  CAI  CAJ   109.32  3.000
 QUY  HAI   CAI  CAJ   109.22  3.000
 QUY  HAIA  CAI  CAH   109.39  3.000
 QUY  HAI   CAI  CAH   109.29  3.000
 QUY  CAJ   CAI  CAH   113.41  3.000
 QUY  HAJA  CAJ  HAJ   105.97  3.000
 QUY  HAJA  CAJ  CAK   109.35  3.000
 QUY  HAJ   CAJ  CAK   109.43  3.000
 QUY  HAJA  CAJ  CAI   109.23  3.000
 QUY  HAJ   CAJ  CAI   109.41  3.000
 QUY  CAK   CAJ  CAI   113.19  3.000
 QUY  HAKA  CAK  HAK   105.93  3.000
 QUY  HAKA  CAK  CAL   109.37  3.000
 QUY  HAK   CAK  CAL   109.23  3.000
 QUY  HAKA  CAK  CAJ   109.40  3.000
 QUY  HAK   CAK  CAJ   109.28  3.000
 QUY  CAL   CAK  CAJ   113.37  3.000
 QUY  HALA  CAL  HAL   105.94  3.000
 QUY  HALA  CAL  CAM   109.32  3.000
 QUY  HAL   CAL  CAM   109.42  3.000
 QUY  HALA  CAL  CAK   109.21  3.000
 QUY  HAL   CAL  CAK   109.44  3.000
 QUY  CAM   CAL  CAK   113.26  3.000
 QUY  HAMA  CAM  HAM   105.92  3.000
 QUY  HAMA  CAM  CAN   109.46  3.000
 QUY  HAM   CAM  CAN   109.25  3.000
 QUY  HAMA  CAM  CAL   109.40  3.000
 QUY  HAM   CAM  CAL   109.27  3.000
 QUY  CAN   CAM  CAL   113.28  3.000
 QUY  HANA  CAN  HAN   105.89  3.000
 QUY  HANA  CAN  CAO   109.25  3.000
 QUY  HAN   CAN  CAO   109.37  3.000
 QUY  HANA  CAN  CAM   109.16  3.000
 QUY  HAN   CAN  CAM   109.47  3.000
 QUY  CAO   CAN  CAM   113.43  3.000
 QUY  HAOA  CAO  HAO   105.93  3.000
 QUY  HAOA  CAO  CAP   109.62  3.000
 QUY  HAO   CAO  CAP   109.27  3.000
 QUY  HAOA  CAO  CAN   109.42  3.000
 QUY  HAO   CAO  CAN   109.28  3.000
 QUY  CAP   CAO  CAN   113.07  3.000
 QUY  HAPA  CAP  HAP   105.82  3.000
 QUY  HAPA  CAP  CAQ   109.11  3.000
 QUY  HAP   CAP  CAQ   109.29  3.000
 QUY  HAPA  CAP  CAO   109.06  3.000
 QUY  HAP   CAP  CAO   109.51  3.000
 QUY  CAQ   CAP  CAO   113.75  3.000
 QUY  HAQA  CAQ  HAQ   106.02  3.000
 QUY  HAQA  CAQ  CAR   109.77  3.000
 QUY  HAQ   CAQ  CAR   109.31  3.000
 QUY  HAQA  CAQ  CAP   109.47  3.000
 QUY  HAQ   CAQ  CAP   109.35  3.000
 QUY  CAR   CAQ  CAP   112.70  3.000
 QUY  HARA  CAR  HAR   105.81  3.000
 QUY  HARA  CAR  CAS   108.94  3.000
 QUY  HAR   CAR  CAS   109.22  3.000
 QUY  HARA  CAR  CAQ   108.88  3.000
 QUY  HAR   CAR  CAQ   109.50  3.000
 QUY  CAS   CAR  CAQ   114.17  3.000
 QUY  HASA  CAS  HAS   106.14  3.000
 QUY  HASA  CAS  CAT   109.81  3.000
 QUY  HAS   CAS  CAT   109.26  3.000
 QUY  HASA  CAS  CAR   109.65  3.000
 QUY  HAS   CAS  CAR   109.42  3.000
 QUY  CAT   CAS  CAR   112.37  3.000
 QUY  HATA  CAT  HAT   105.72  3.000
 QUY  HATA  CAT  CAU   108.87  3.000
 QUY  HAT   CAT  CAU   109.43  3.000
 QUY  HATA  CAT  CAS   108.61  3.000
 QUY  HAT   CAT  CAS   109.53  3.000
 QUY  CAU   CAT  CAS   114.31  3.000
 QUY  HAUA  CAU  HAU   106.30  3.000
 QUY  HAUA  CAU  CAV   109.78  3.000
 QUY  HAU   CAU  CAV   109.01  3.000
 QUY  HAUA  CAU  CAT   109.75  3.000
 QUY  HAU   CAU  CAT   109.50  3.000
 QUY  CAV   CAU  CAT   112.31  3.000
 QUY  HAVA  CAV  HAV   106.10  3.000
 QUY  HAVA  CAV  CAW   109.00  3.000
 QUY  HAV   CAV  CAW   109.41  3.000
 QUY  HAVA  CAV  CAU   108.87  3.000
 QUY  HAV   CAV  CAU   109.38  3.000
 QUY  CAW   CAV  CAU   113.80  3.000
 QUY  HAWA  CAW  HAW   106.37  3.000
 QUY  HAWA  CAW  CAX   109.41  3.000
 QUY  HAW   CAW  CAX   109.71  3.000
 QUY  HAWA  CAW  CAV   109.48  3.000
 QUY  HAW   CAW  CAV   109.35  3.000
 QUY  CAX   CAW  CAV   112.35  3.000
 QUY  HAXA  CAX  HAX   106.34  3.000
 QUY  HAXA  CAX  CAY   109.68  3.000
 QUY  HAX   CAX  CAY   109.28  3.000
 QUY  HAXA  CAX  CAW   109.30  3.000
 QUY  HAX   CAX  CAW   109.35  3.000
 QUY  CAY   CAX  CAW   112.69  3.000
 QUY  HAYA  CAY  HAY   105.76  3.000
 QUY  HAYA  CAY  CAZ   106.77  3.000
 QUY  HAY   CAY  CAZ   110.66  3.000
 QUY  HAYA  CAY  CAX   109.64  3.000
 QUY  HAY   CAY  CAX   110.41  3.000
 QUY  CAZ   CAY  CAX   113.26  3.000
 QUY  NBB   CAZ  OBA   123.16  3.000
 QUY  NBB   CAZ  CAY   114.72  3.000
 QUY  OBA   CAZ  CAY   122.12  3.000
 QUY  HNBB  NBB  CBC   116.77  3.000
 QUY  HNBB  NBB  CAZ   117.75  3.000
 QUY  CBC   NBB  CAZ   124.36  3.000
 QUY  HBC   CBC  CBV   106.96  3.000
 QUY  HBC   CBC  CBD   108.62  3.000
 QUY  CBV   CBC  CBD   112.76  3.000
 QUY  HBC   CBC  NBB   107.20  3.000
 QUY  CBD   CBC  NBB   112.38  3.000
 QUY  CBV   CBC  NBB   108.63  3.000
 QUY  HBD   CBD  CBF   108.12  3.000
 QUY  HBD   CBD  OBE   105.44  3.000
 QUY  CBF   CBD  OBE   110.52  3.000
 QUY  HBD   CBD  CBC   108.85  3.000
 QUY  CBF   CBD  CBC   114.07  3.000
 QUY  OBE   CBD  CBC   109.46  3.000
 QUY  HOBE  OBE  CBD   108.65  3.000
 QUY  HBF   CBF  CBH   108.55  3.000
 QUY  HBF   CBF  OBG   105.17  3.000
 QUY  CBH   CBF  OBG   111.00  3.000
 QUY  HBF   CBF  CBD   108.20  3.000
 QUY  OBG   CBF  CBD   112.07  3.000
 QUY  CBH   CBF  CBD   111.55  3.000
 QUY  HOBG  OBG  CBF   108.29  3.000
 QUY  HBHA  CBH  HBH   106.03  3.000
 QUY  HBHA  CBH  CBI   109.57  3.000
 QUY  HBH   CBH  CBI   108.95  3.000
 QUY  HBHA  CBH  CBF   109.12  3.000
 QUY  HBH   CBH  CBF   109.60  3.000
 QUY  CBI   CBH  CBF   113.32  3.000
 QUY  HBIA  CBI  HBI   106.16  3.000
 QUY  HBIA  CBI  CBJ   109.28  3.000
 QUY  HBI   CBI  CBJ   109.06  3.000
 QUY  HBIA  CBI  CBH   109.36  3.000
 QUY  HBI   CBI  CBH   110.17  3.000
 QUY  CBJ   CBI  CBH   112.60  3.000
 QUY  HBJA  CBJ  HBJ   105.98  3.000
 QUY  HBJA  CBJ  CBK   109.29  3.000
 QUY  HBJ   CBJ  CBK   109.44  3.000
 QUY  HBJA  CBJ  CBI   109.27  3.000
 QUY  HBJ   CBJ  CBI   109.61  3.000
 QUY  CBK   CBJ  CBI   113.01  3.000
 QUY  HBKA  CBK  HBK   105.95  3.000
 QUY  HBKA  CBK  CBL   109.34  3.000
 QUY  HBK   CBK  CBL   109.28  3.000
 QUY  HBKA  CBK  CBJ   109.32  3.000
 QUY  HBK   CBK  CBJ   109.26  3.000
 QUY  CBL   CBK  CBJ   113.43  3.000
 QUY  HBLA  CBL  HBL   105.98  3.000
 QUY  HBLA  CBL  CBM   109.32  3.000
 QUY  HBL   CBL  CBM   109.39  3.000
 QUY  HBLA  CBL  CBK   109.31  3.000
 QUY  HBL   CBL  CBK   109.43  3.000
 QUY  CBM   CBL  CBK   113.16  3.000
 QUY  HBMA  CBM  HBM   105.94  3.000
 QUY  HBMA  CBM  CBN   109.32  3.000
 QUY  HBM   CBM  CBN   109.30  3.000
 QUY  HBMA  CBM  CBL   109.29  3.000
 QUY  HBM   CBM  CBL   109.30  3.000
 QUY  CBN   CBM  CBL   113.43  3.000
 QUY  HBNA  CBN  HBN   105.97  3.000
 QUY  HBNA  CBN  CBO   109.33  3.000
 QUY  HBN   CBN  CBO   109.38  3.000
 QUY  HBNA  CBN  CBM   109.33  3.000
 QUY  HBN   CBN  CBM   109.39  3.000
 QUY  CBO   CBN  CBM   113.18  3.000
 QUY  HBOA  CBO  HBO   105.94  3.000
 QUY  HBOA  CBO  CBP   109.30  3.000
 QUY  HBO   CBO  CBP   109.31  3.000
 QUY  HBOA  CBO  CBN   109.28  3.000
 QUY  HBO   CBO  CBN   109.32  3.000
 QUY  CBP   CBO  CBN   113.41  3.000
 QUY  HBPA  CBP  HBP   105.97  3.000
 QUY  HBPA  CBP  CBQ   109.33  3.000
 QUY  HBP   CBP  CBQ   109.37  3.000
 QUY  HBPA  CBP  CBO   109.34  3.000
 QUY  HBP   CBP  CBO   109.37  3.000
 QUY  CBQ   CBP  CBO   113.20  3.000
 QUY  HBQA  CBQ  HBQ   105.95  3.000
 QUY  HBQA  CBQ  CBR   109.29  3.000
 QUY  HBQ   CBQ  CBR   109.33  3.000
 QUY  HBQA  CBQ  CBP   109.29  3.000
 QUY  HBQ   CBQ  CBP   109.33  3.000
 QUY  CBR   CBQ  CBP   113.40  3.000
 QUY  HBRA  CBR  HBR   105.97  3.000
 QUY  HBRA  CBR  CBS   109.33  3.000
 QUY  HBR   CBR  CBS   109.38  3.000
 QUY  HBRA  CBR  CBQ   109.35  3.000
 QUY  HBR   CBR  CBQ   109.35  3.000
 QUY  CBS   CBR  CBQ   113.21  3.000
 QUY  HBSA  CBS  HBS   105.93  3.000
 QUY  HBSA  CBS  CBT   109.21  3.000
 QUY  HBS   CBS  CBT   109.31  3.000
 QUY  HBSA  CBS  CBR   109.34  3.000
 QUY  HBS   CBS  CBR   109.36  3.000
 QUY  CBT   CBS  CBR   113.42  3.000
 QUY  HBTA  CBT  HBT   105.99  3.000
 QUY  HBTA  CBT  CBU   109.50  3.000
 QUY  HBT   CBT  CBU   109.67  3.000
 QUY  HBTA  CBT  CBS   109.34  3.000
 QUY  HBT   CBT  CBS   109.27  3.000
 QUY  CBU   CBT  CBS   112.84  3.000
 QUY  HBUB  CBU  HBUA  107.60  3.000
 QUY  HBUB  CBU  HBU   107.64  3.000
 QUY  HBUA  CBU  HBU   107.46  3.000
 QUY  HBUB  CBU  CBT   111.67  3.000
 QUY  HBUA  CBU  CBT   111.20  3.000
 QUY  HBU   CBU  CBT   111.07  3.000
 QUY  HBVA  CBV  HBV   107.63  3.000
 QUY  HBVA  CBV  OBW   111.27  3.000
 QUY  HBV   CBV  OBW   110.63  3.000
 QUY  HBVA  CBV  CBC   108.04  3.000
 QUY  HBV   CBV  CBC   111.48  3.000
 QUY  OBW   CBV  CBC   107.79  3.000
 QUY  CBX   OBW  CBV   115.49  3.000
 QUY  HBX   CBX  CBZ   110.55  3.000
 QUY  HBX   CBX  OBY   104.73  3.000
 QUY  CBZ   CBX  OBY   110.14  3.000
 QUY  HBX   CBX  OBW   110.97  3.000
 QUY  CBZ   CBX  OBW   108.22  3.000
 QUY  OBY   CBX  OBW   112.23  3.000
 QUY  CCF   OBY  CBX   114.28  3.000
 QUY  HBZ   CBZ  CCB   108.81  3.000
 QUY  HBZ   CBZ  OCA   111.01  3.000
 QUY  CCB   CBZ  OCA   107.96  3.000
 QUY  HBZ   CBZ  CBX   107.14  3.000
 QUY  OCA   CBZ  CBX   112.04  3.000
 QUY  CCB   CBZ  CBX   109.85  3.000
 QUY  HOCA  OCA  CBZ   108.86  3.000
 QUY  HCB   CCB  CCD   106.98  3.000
 QUY  HCB   CCB  OCC   110.64  3.000
 QUY  CCD   CCB  OCC   108.63  3.000
 QUY  HCB   CCB  CBZ   108.36  3.000
 QUY  OCC   CCB  CBZ   112.01  3.000
 QUY  CCD   CCB  CBZ   110.10  3.000
 QUY  HOCC  OCC  CCB   107.71  3.000
 QUY  HCD   CCD  CCF   108.18  3.000
 QUY  HCD   CCD  OCE   111.53  3.000
 QUY  CCF   CCD  OCE   111.83  3.000
 QUY  HCD   CCD  CCB   108.48  3.000
 QUY  CCF   CCD  CCB   107.96  3.000
 QUY  OCE   CCD  CCB   108.75  3.000
 QUY  HOCE  OCE  CCD   109.60  3.000
 QUY  HCF   CCF  CDA   108.37  3.000
 QUY  HCF   CCF  CCD   107.99  3.000
 QUY  CDA   CCF  CCD   110.81  3.000
 QUY  HCF   CCF  OBY   111.00  3.000
 QUY  CDA   CCF  OBY   107.02  3.000
 QUY  CCD   CCF  OBY   111.63  3.000
 QUY  ODA   CDA  NDA   123.44  3.000
 QUY  ODA   CDA  CCF   122.81  3.000
 QUY  NDA   CDA  CCF   113.70  3.000
 QUY  HNDA  NDA  CDB   117.56  3.000
 QUY  HNDA  NDA  CDA   119.19  3.000
 QUY  CDB   NDA  CDA   122.68  3.000
 QUY  HDBA  CDB  HDB   106.91  3.000
 QUY  HDBA  CDB  CDC   109.94  3.000
 QUY  HDB   CDB  CDC   110.03  3.000
 QUY  HDBA  CDB  NDA   110.57  3.000
 QUY  HDB   CDB  NDA   108.52  3.000
 QUY  CDC   CDB  NDA   110.78  3.000
 QUY  CDH   CDC  CDD   118.96  3.000
 QUY  CDH   CDC  CDB   120.59  3.000
 QUY  CDD   CDC  CDB   120.43  3.000
 QUY  HDD   CDD  CDE   119.75  3.000
 QUY  HDD   CDD  CDC   119.66  3.000
 QUY  CDE   CDD  CDC   120.59  3.000
 QUY  HDE   CDE  CDF   120.23  3.000
 QUY  HDE   CDE  CDD   119.63  3.000
 QUY  CDF   CDE  CDD   120.13  3.000
 QUY  HDF   CDF  CDG   120.13  3.000
 QUY  HDF   CDF  CDE   120.21  3.000
 QUY  CDG   CDF  CDE   119.65  3.000
 QUY  HDG   CDG  CDH   119.80  3.000
 QUY  HDG   CDG  CDF   120.07  3.000
 QUY  CDH   CDG  CDF   120.13  3.000
 QUY  HDH   CDH  CDG   119.58  3.000
 QUY  HDH   CDH  CDC   119.89  3.000
 QUY  CDG   CDH  CDC   120.53  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
 QUY  CONST_01  CDF   CDE  CDD  CDC     0.00   0.0  0
 QUY  CONST_02  CDF   CDG  CDH  CDC     0.00   0.0  0
 QUY  CONST_03  CDG   CDH  CDC  CDD     0.00   0.0  0
 QUY  CONST_04  CDG   CDF  CDE  CDD     0.00   0.0  0
 QUY  CONST_05  CDH   CDC  CDD  CDE     0.00   0.0  0
 QUY  CONST_06  CDH   CDG  CDF  CDE     0.00   0.0  0
 QUY  CONST_07  CDE   CDD  CDC  CDB   180.00   0.0  0
 QUY  CONST_08  CDG   CDH  CDC  CDB   180.00   0.0  0
 QUY  CONST_09  HDE   CDE  CDD  CDC   180.00   0.0  0
 QUY  CONST_10  HDG   CDG  CDH  CDC   180.00   0.0  0
 QUY  CONST_11  HDH   CDH  CDC  CDD   180.00   0.0  0
 QUY  CONST_12  HDF   CDF  CDE  CDD   180.00   0.0  0
 QUY  CONST_13  HDD   CDD  CDE  CDF   180.00   0.0  0
 QUY  CONST_14  CDB   NDA  CDA  CCF   180.00   0.0  0
 QUY  CONST_15  HNDA  NDA  CDA  CCF     0.00   0.0  0
 QUY  CONST_16  CBC   NBB  CAZ  CAY   180.00   0.0  0
 QUY  CONST_17  CBC   NBB  CAZ  OBA     0.00   0.0  0
 QUY  CONST_18  CDB   NDA  CDA  ODA     0.00   0.0  0
 QUY  CONST_19  HNBB  NBB  CAZ  CAY     0.00   0.0  0
 QUY  Var_01    CDD   CDC  CDB  NDA  -122.28  30.0  2
 QUY  Var_02    CDC   CDB  NDA  CDA  -165.08  30.0  2
 QUY  Var_03    HBV   CBV  OBW  CBX    71.11  30.0  2
 QUY  Var_04    CAD   CAC  CAB  CAA  -179.84  30.0  2
 QUY  Var_05    CAE   CAD  CAC  CAB   179.41  30.0  1
 QUY  Var_06    CAF   CAE  CAD  CAC  -179.65  30.0  2
 QUY  Var_07    CAG   CAF  CAE  CAD   179.50  30.0  1
 QUY  Var_08    CAH   CAG  CAF  CAE  -179.44  30.0  2
 QUY  Var_09    CAI   CAH  CAG  CAF   179.58  30.0  1
 QUY  Var_10    CAJ   CAI  CAH  CAG  -179.21  30.0  1
 QUY  Var_11    CAK   CAJ  CAI  CAH   179.60  30.0  1
 QUY  Var_12    CAL   CAK  CAJ  CAI  -178.92  30.0  3
 QUY  Var_13    CAM   CAL  CAK  CAJ   179.60  30.0  1
 QUY  Var_14    CAN   CAM  CAL  CAK  -178.46  30.0  3
 QUY  Var_15    CAO   CAN  CAM  CAL   179.62  30.0  3
 QUY  Var_16    CAP   CAO  CAN  CAM  -177.60  30.0  3
 QUY  Var_17    CAQ   CAP  CAO  CAN   179.70  30.0  3
 QUY  Var_18    CAR   CAQ  CAP  CAO  -176.29  30.0  3
 QUY  Var_19    CAS   CAR  CAQ  CAP   179.63  30.0  3
 QUY  Var_20    CAT   CAS  CAR  CAQ  -175.84  30.0  2
 QUY  Var_21    CAU   CAT  CAS  CAR   179.47  30.0  3
 QUY  Var_22    CAV   CAU  CAT  CAS  -174.24  30.0  3
 QUY  Var_23    CAW   CAV  CAU  CAT   176.96  30.0  2
 QUY  Var_24    CAX   CAW  CAV  CAU   179.66  30.0  3
 QUY  Var_25    CAY   CAX  CAW  CAV  -175.23  30.0  2
 QUY  Var_26    CAZ   CAY  CAX  CAW   177.27  30.0  3
 QUY  Var_27    OBA   CAZ  CAY  CAX   -34.75  30.0  2
 QUY  Var_28    CBJ   CBI  CBH  CBF   179.18  30.0  3
 QUY  Var_29    CBK   CBJ  CBI  CBH   179.37  30.0  3
 QUY  Var_30    CBL   CBK  CBJ  CBI  -179.17  30.0  3
 QUY  Var_31    CBM   CBL  CBK  CBJ   179.75  30.0  3
 QUY  Var_32    CBN   CBM  CBL  CBK  -179.66  30.0  3
 QUY  Var_33    CBO   CBN  CBM  CBL   179.91  30.0  3
 QUY  Var_34    CBP   CBO  CBN  CBM  -179.88  30.0  3
 QUY  Var_35    CBQ   CBP  CBO  CBN   179.97  30.0  3
 QUY  Var_36    CBR   CBQ  CBP  CBO   179.95  30.0  1
 QUY  Var_37    CBS   CBR  CBQ  CBP   179.97  30.0  3
 QUY  Var_38    CBT   CBS  CBR  CBQ   179.75  30.0  3
 QUY  Var_39    CBU   CBT  CBS  CBR   179.98  30.0  1
 QUY  Var_40    HAA   CAA  CAB  CAC   -60.17  30.0  3
 QUY  Var_41    HBU   CBU  CBT  CBS   -60.26  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
 QUY  chir_01  CBC  NBB  CBV  CBD  negativ
 QUY  chir_02  CBD  OBE  CBC  CBF  negativ
 QUY  chir_03  CBF  OBG  CBD  CBH  negativ
 QUY  chir_04  CBX  OBY  OBW  CBZ  positiv
 QUY  chir_05  CBZ  OCA  CBX  CCB  negativ
 QUY  chir_06  CCB  OCC  CBZ  CCD  positiv
 QUY  chir_07  CCD  OCE  CCF  CCB  negativ
 QUY  chir_08  CCF  OBY  CCD  CDA  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
 QUY  plan-1  CDB   0.020
 QUY  plan-1  CDC   0.020
 QUY  plan-1  CDD   0.020
 QUY  plan-1  CDE   0.020
 QUY  plan-1  CDF   0.020
 QUY  plan-1  CDG   0.020
 QUY  plan-1  CDH   0.020
 QUY  plan-1  HDD   0.020
 QUY  plan-1  HDE   0.020
 QUY  plan-1  HDF   0.020
 QUY  plan-1  HDG   0.020
 QUY  plan-1  HDH   0.020
 QUY  plan-2  CCF   0.020
 QUY  plan-2  CDA   0.020
 QUY  plan-2  NDA   0.020
 QUY  plan-2  ODA   0.020
 QUY  plan-2  CDB   0.020
 QUY  plan-2  HNDA  0.020
 QUY  plan-3  CAY   0.020
 QUY  plan-3  CAZ   0.020
 QUY  plan-3  OBA   0.020
 QUY  plan-3  NBB   0.020
 QUY  plan-3  CBC   0.020
 QUY  plan-3  HNBB  0.020

