# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 22 08:14:56 2020
#   Inital geometry file: a 332 line input string
#   Ligand name: N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-3-yl]hexacosanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[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
 QUX  QUX  N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-3-yl]hexacosanamide  ligand  161  60  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_QUX
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
 QUX  C1A   C  CH1   0  -0.011   -4.5937  -4.8566   1.4396
 QUX  C2A   C  CH1   0   0.036   -3.8645  -6.1011   0.9148
 QUX  O2A   O  OH1   0  -0.677   -2.5171  -5.7654   0.6893
 QUX  C3A   C  CH1   0   0.001   -4.5395  -6.6217  -0.3503
 QUX  O3A   O  OH1   0  -0.674   -3.8530  -7.7853  -0.7463
 QUX  C4A   C  CH1   0  -0.021   -6.0291  -6.8634  -0.1059
 QUX  O4A   O  OH1   0  -0.672   -6.1722  -7.9390   0.7914
 QUX  C5M   C  CH1   0  -0.002   -6.6300  -5.5640   0.4324
 QUX  C6A   C  CH2   0  -0.167   -8.1054  -5.6749   0.7483
 QUX  O6A   O  O2    0  -0.497   -5.9634  -5.1660   1.6113
 QUX  CAG   C  CH2   0  -0.473   -4.3760  -3.5945   0.6040
 QUX  CAL   C  CH2   0  -0.468   -5.2259  -2.4309   1.0999
 QUX  CAM   C  CH1   0  -0.080   -5.0109  -1.1617   0.2774
 QUX  CAN   C  CH1   0   0.005   -6.0542  -0.0697   0.5663
 QUX  CAO   C  CH1   0   0.001   -7.4710  -0.4443   0.0933
 QUX  CAP   C  CH2   0  -0.449   -8.4635   0.6881   0.3364
 QUX  CAQ   C  CH2   0  -0.411   -9.8926   0.3481  -0.0684
 QUX  CAR   C  CH2   0  -0.413  -10.8614   1.4909   0.2102
 QUX  CAS   C  CH2   0  -0.412  -12.2973   1.1789  -0.1910
 QUX  CAT   C  CH2   0  -0.411  -13.2578   2.3284   0.0871
 QUX  CAU   C  CH2   0  -0.412  -14.6972   2.0273  -0.3105
 QUX  CAV   C  CH2   0  -0.411  -15.6501   3.1819  -0.0269
 QUX  CAW   C  CH2   0  -0.412  -17.0929   2.8880  -0.4170
 QUX  CAX   C  CH2   0  -0.411  -18.0397   4.0465  -0.1279
 QUX  CAY   C  CH2   0  -0.411  -19.4853   3.7574  -0.5111
 QUX  CAZ   C  CH2   0  -0.411  -20.4278   4.9189  -0.2202
 QUX  CBA   C  CH2   0  -0.406  -21.8753   4.6308  -0.5964
 QUX  CBB   C  CH2   0  -0.418  -22.8181   5.7919  -0.3036
 QUX  CBC   C  CH3   0  -0.662  -24.2628   5.4896  -0.6758
 QUX  OBD   O  OH1   0  -0.668   -6.0358   0.3101   1.9260
 QUX  OBE   O  OH1   0  -0.663   -7.4470  -0.8420  -1.2627
 QUX  NBF   N  NH1   0  -0.635   -3.6803  -0.6378   0.5088
 QUX  CBG   C  C     0   0.560   -2.7637  -0.4006  -0.4454
 QUX  OBH   O  O     0  -0.506   -2.9465  -0.6472  -1.6311
 QUX  CBI   C  CH2   0  -0.582   -1.4760   0.2211   0.0524
 QUX  CBK   C  CH2   0  -0.414   -0.2345  -0.3310  -0.6371
 QUX  CBL   C  CH2   0  -0.415    1.0374   0.3419  -0.1382
 QUX  CBM   C  CH2   0  -0.413    2.3019  -0.1819  -0.8071
 QUX  CBN   C  CH2   0  -0.412    3.5644   0.4962  -0.2911
 QUX  CBO   C  CH2   0  -0.413    4.8461  -0.0133  -0.9385
 QUX  CBP   C  CH2   0  -0.411    6.0922   0.6745  -0.3956
 QUX  CBQ   C  CH2   0  -0.413    7.3935   0.1743  -1.0099
 QUX  CBR   C  CH2   0  -0.411    8.6194   0.8711  -0.4334
 QUX  CBS   C  CH2   0  -0.413    9.9413   0.3799  -1.0096
 QUX  CBT   C  CH2   0  -0.411   11.1453   1.0848  -0.3977
 QUX  CBU   C  CH2   0  -0.413   12.4858   0.6028  -0.9372
 QUX  CBV   C  CH2   0  -0.412   13.6693   1.3143  -0.2936
 QUX  CBW   C  CH2   0  -0.413   15.0245   0.8418  -0.8042
 QUX  CBX   C  CH2   0  -0.412   16.1913   1.5590  -0.1371
 QUX  CBY   C  CH2   0  -0.412   17.5569   1.0948  -0.6272
 QUX  CBZ   C  CH2   0  -0.412   18.7114   1.8169   0.0557
 QUX  CCA   C  CH2   0  -0.412   20.0841   1.3586  -0.4203
 QUX  CCB   C  CH2   0  -0.412   21.2301   2.0839   0.2734
 QUX  CCC   C  CH2   0  -0.412   22.6075   1.6298  -0.1931
 QUX  CCD   C  CH2   0  -0.411   23.7478   2.3566   0.5083
 QUX  CCE   C  CH2   0  -0.412   25.1282   1.9066   0.0468
 QUX  CCF   C  CH2   0  -0.407   26.2645   2.6344   0.7534
 QUX  CCG   C  CH2   0  -0.418   27.6476   2.1879   0.2955
 QUX  CCH   C  CH3   0  -0.663   28.7734   2.9225   1.0097
 QUX  H1A   H  HCH1  0   0.245   -4.2259  -4.6493   2.4503
 QUX  H2A   H  HCH1  0   0.223   -3.9427  -6.8776   1.6900
 QUX  HO2A  H  HOH1  0   0.450   -2.0716  -6.5471   0.3463
 QUX  H3A   H  HCH1  0   0.223   -4.4610  -5.8484  -1.1282
 QUX  HO3A  H  HOH1  0   0.455   -4.0664  -7.9728  -1.6655
 QUX  H4A   H  HCH1  0   0.229   -6.5077  -7.0887  -1.0704
 QUX  HO4A  H  HOH1  0   0.456   -7.0607  -8.2955   0.7090
 QUX  H5M   H  HCH1  0   0.218   -6.5190  -4.8083  -0.3599
 QUX  HO5M  H  HOH1  0   0.455   -9.5269  -4.4738   1.2842
 QUX  H6A   H  HCH2  0   0.202   -8.6092  -6.1185  -0.1211
 QUX  H6AA  H  HCH2  0   0.198   -8.2520  -6.3617   1.5921
 QUX  HAG   H  HCH2  0   0.248   -3.3187  -3.3297   0.6598
 QUX  HAGA  H  HCH2  0   0.228   -4.5856  -3.7665  -0.4567
 QUX  HAL   H  HCH2  0   0.259   -6.2802  -2.7104   1.0654
 QUX  HALA  H  HCH2  0   0.223   -4.9946  -2.2393   2.1545
 QUX  HAM   H  HCH1  0   0.250   -5.0768  -1.4112  -0.7815
 QUX  HAN   H  HCH1  0   0.233   -5.7470   0.8259   0.0111
 QUX  HAO   H  HCH1  0   0.223   -7.8144  -1.3297   0.6437
 QUX  HAP   H  HCH2  0   0.228   -8.4454   0.9555   1.3955
 QUX  HAPA  H  HCH2  0   0.215   -8.1280   1.5819  -0.2060
 QUX  HAQ   H  HCH2  0   0.213   -9.9326   0.0933  -1.1310
 QUX  HAQA  H  HCH2  0   0.208  -10.2213  -0.5463   0.4732
 QUX  HAR   H  HCH2  0   0.207  -10.8287   1.7426   1.2760
 QUX  HARA  H  HCH2  0   0.207  -10.5239   2.3880  -0.3212
 QUX  HAS   H  HCH2  0   0.206  -12.3308   0.9277  -1.2570
 QUX  HASA  H  HCH2  0   0.206  -12.6381   0.2836   0.3410
 QUX  HAT   H  HCH2  0   0.206  -13.2215   2.5793   1.1531
 QUX  HATA  H  HCH2  0   0.206  -12.9144   3.2231  -0.4444
 QUX  HAU   H  HCH2  0   0.206  -14.7359   1.7783  -1.3768
 QUX  HAUA  H  HCH2  0   0.206  -15.0422   1.1330   0.2208
 QUX  HAV   H  HCH2  0   0.206  -15.6068   3.4319   1.0391
 QUX  HAVA  H  HCH2  0   0.206  -15.3048   4.0752  -0.5596
 QUX  HAW   H  HCH2  0   0.206  -17.1386   2.6396  -1.4832
 QUX  HAWA  H  HCH2  0   0.206  -17.4392   1.9952   0.1158
 QUX  HAX   H  HCH2  0   0.206  -17.9902   4.2959   0.9379
 QUX  HAXA  H  HCH2  0   0.206  -17.6938   4.9387  -0.6621
 QUX  HAY   H  HCH2  0   0.206  -19.5365   3.5071  -1.5766
 QUX  HAYA  H  HCH2  0   0.206  -19.8322   2.8665   0.0247
 QUX  HAZ   H  HCH2  0   0.206  -20.3730   5.1708   0.8448
 QUX  HAZA  H  HCH2  0   0.206  -20.0825   5.8091  -0.7583
 QUX  HBA   H  HCH2  0   0.205  -21.9317   4.3794  -1.6615
 QUX  HBAA  H  HCH2  0   0.205  -22.2208   3.7407  -0.0583
 QUX  HBB   H  HCH2  0   0.209  -22.7592   6.0451   0.7596
 QUX  HBBA  H  HCH2  0   0.210  -22.4762   6.6801  -0.8443
 QUX  HBC   H  HCH3  0   0.215  -24.6384   4.6266  -0.1226
 QUX  HBCA  H  HCH3  0   0.226  -24.9196   6.3323  -0.4566
 QUX  HBCB  H  HCH3  0   0.215  -24.3581   5.2639  -1.7396
 QUX  HOBD  H  HOH1  0   0.450   -6.3990  -0.4083   2.4556
 QUX  HOBE  H  HOH1  0   0.443   -7.2697  -0.0631  -1.8019
 QUX  HNBF  H  HNH1  0   0.390   -3.4512  -0.3860   1.4577
 QUX  HBI   H  HCH2  0   0.263   -1.5436   1.2994  -0.1296
 QUX  HBIA  H  HCH2  0   0.245   -1.3850   0.1029   1.1353
 QUX  HBK   H  HCH2  0   0.220   -0.1675  -1.4099  -0.4652
 QUX  HBKA  H  HCH2  0   0.223   -0.3223  -0.1947  -1.7174
 QUX  HBL   H  HCH2  0   0.211    0.9627   1.4228  -0.3013
 QUX  HBLA  H  HCH2  0   0.211    1.1199   0.2060   0.9457
 QUX  HBM   H  HCH2  0   0.208    2.3774  -1.2632  -0.6477
 QUX  HBMA  H  HCH2  0   0.208    2.2270  -0.0399  -1.8908
 QUX  HBN   H  HCH2  0   0.207    3.4847   1.5774  -0.4504
 QUX  HBNA  H  HCH2  0   0.207    3.6299   0.3570   0.7939
 QUX  HBO   H  HCH2  0   0.206    4.9287  -1.0945  -0.7811
 QUX  HBOA  H  HCH2  0   0.207    4.7907   0.1312  -2.0231
 QUX  HBP   H  HCH2  0   0.206    6.0083   1.7549  -0.5579
 QUX  HBPA  H  HCH2  0   0.206    6.1331   0.5374   0.6910
 QUX  HBQ   H  HCH2  0   0.206    7.4797  -0.9064  -0.8506
 QUX  HBQA  H  HCH2  0   0.206    7.3660   0.3188  -2.0957
 QUX  HBR   H  HCH2  0   0.206    8.5324   1.9508  -0.5989
 QUX  HBRA  H  HCH2  0   0.206    8.6299   0.7354   0.6540
 QUX  HBS   H  HCH2  0   0.206   10.0301  -0.7001  -0.8479
 QUX  HBSA  H  HCH2  0   0.206    9.9451   0.5244  -2.0956
 QUX  HBT   H  HCH2  0   0.206   11.0556   2.1640  -0.5650
 QUX  HBTA  H  HCH2  0   0.206   11.1254   0.9484   0.6896
 QUX  HBU   H  HCH2  0   0.206   12.5771  -0.4769  -0.7740
 QUX  HBUA  H  HCH2  0   0.206   12.5183   0.7481  -2.0227
 QUX  HBV   H  HCH2  0   0.206   13.5765   2.3933  -0.4603
 QUX  HBVA  H  HCH2  0   0.206   13.6246   1.1744   0.7924
 QUX  HBW   H  HCH2  0   0.206   15.1189  -0.2375  -0.6403
 QUX  HBWA  H  HCH2  0   0.206   15.0785   0.9883  -1.8887
 QUX  HBX   H  HCH2  0   0.206   16.0953   2.6379  -0.3028
 QUX  HBXA  H  HCH2  0   0.206   16.1290   1.4157   0.9476
 QUX  HBY   H  HCH2  0   0.206   17.6545   0.0158  -0.4630
 QUX  HBYA  H  HCH2  0   0.206   17.6253   1.2424  -1.7108
 QUX  HBZ   H  HCH2  0   0.206   18.6127   2.8955  -0.1100
 QUX  HBZA  H  HCH2  0   0.206   18.6373   1.6716   1.1393
 QUX  HCA   H  HCH2  0   0.206   20.1839   0.2799  -0.2559
 QUX  HCAA  H  HCH2  0   0.206   20.1623   1.5071  -1.5031
 QUX  HCB   H  HCH2  0   0.206   21.1295   3.1624   0.1081
 QUX  HCBA  H  HCH2  0   0.206   21.1481   1.9369   1.3562
 QUX  HCC   H  HCH2  0   0.206   22.7087   0.5511  -0.0291
 QUX  HCCA  H  HCH2  0   0.206   22.6924   1.7794  -1.2753
 QUX  HCD   H  HCH2  0   0.206   23.6453   3.4352   0.3448
 QUX  HCDA  H  HCH2  0   0.206   23.6611   2.2068   1.5904
 QUX  HCE   H  HCH2  0   0.206   25.2309   0.8278   0.2092
 QUX  HCEA  H  HCH2  0   0.206   25.2168   2.0583  -1.0348
 QUX  HCF   H  HCH2  0   0.205   26.1611   3.7133   0.5915
 QUX  HCFA  H  HCH2  0   0.205   26.1753   2.4829   1.8351
 QUX  HCG   H  HCH2  0   0.210   27.7508   1.1104   0.4577
 QUX  HCGA  H  HCH2  0   0.210   27.7368   2.3403  -0.7847
 QUX  HCH   H  HCH3  0   0.216   28.7144   3.9986   0.8356
 QUX  HCHA  H  HCH3  0   0.216   28.7258   2.7629   2.0887
 QUX  HCHB  H  HCH3  0   0.226   29.7533   2.5863   0.6691
 QUX  O5M   O  OH1   0  -0.660   -8.6024  -4.3889   1.0352

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
 QUX  C2A  C1A   single  1.535  0.020  1.535
 QUX  CAG  C1A   single  1.529  0.020  1.529
 QUX  C1A  O6A   single  1.415  0.020  1.415
 QUX  C1A  H1A   single  0.970  0.020  1.090
 QUX  O2A  C2A   single  1.407  0.020  1.407
 QUX  C3A  C2A   single  1.525  0.020  1.525
 QUX  C2A  H2A   single  0.970  0.020  1.090
 QUX  O2A  HO2A  single  0.850  0.020  0.980
 QUX  O3A  C3A   single  1.408  0.020  1.408
 QUX  C3A  C4A   single  1.529  0.020  1.529
 QUX  C3A  H3A   single  0.970  0.020  1.090
 QUX  O3A  HO3A  single  0.850  0.020  0.980
 QUX  C4A  O4A   single  1.408  0.020  1.408
 QUX  C4A  C5M   single  1.529  0.020  1.529
 QUX  C4A  H4A   single  0.970  0.020  1.090
 QUX  O4A  HO4A  single  0.850  0.020  0.980
 QUX  C5M  O6A   single  1.412  0.020  1.412
 QUX  C5M  C6A   single  1.513  0.020  1.513
 QUX  C5M  H5M   single  0.970  0.020  1.090
 QUX  C6A  O5M   single  1.408  0.020  1.408
 QUX  O5M  HO5M  single  0.850  0.020  0.980
 QUX  C6A  H6A   single  0.970  0.020  1.090
 QUX  C6A  H6AA  single  0.970  0.020  1.090
 QUX  CAG  CAL   single  1.524  0.020  1.524
 QUX  CAG  HAG   single  0.970  0.020  1.090
 QUX  CAG  HAGA  single  0.970  0.020  1.090
 QUX  CAM  CAL   single  1.528  0.020  1.528
 QUX  CAL  HAL   single  0.970  0.020  1.090
 QUX  CAL  HALA  single  0.970  0.020  1.090
 QUX  CAN  CAM   single  1.538  0.020  1.538
 QUX  NBF  CAM   single  1.449  0.020  1.449
 QUX  CAM  HAM   single  0.970  0.020  1.090
 QUX  CAO  CAN   single  1.540  0.020  1.540
 QUX  CAN  OBD   single  1.412  0.020  1.412
 QUX  CAN  HAN   single  0.970  0.020  1.090
 QUX  OBE  CAO   single  1.413  0.020  1.413
 QUX  CAP  CAO   single  1.525  0.020  1.525
 QUX  CAO  HAO   single  0.970  0.020  1.090
 QUX  CAQ  CAP   single  1.524  0.020  1.524
 QUX  CAP  HAP   single  0.970  0.020  1.090
 QUX  CAP  HAPA  single  0.970  0.020  1.090
 QUX  CAR  CAQ   single  1.524  0.020  1.524
 QUX  CAQ  HAQ   single  0.970  0.020  1.090
 QUX  CAQ  HAQA  single  0.970  0.020  1.090
 QUX  CAS  CAR   single  1.523  0.020  1.523
 QUX  CAR  HAR   single  0.970  0.020  1.090
 QUX  CAR  HARA  single  0.970  0.020  1.090
 QUX  CAT  CAS   single  1.524  0.020  1.524
 QUX  CAS  HAS   single  0.970  0.020  1.090
 QUX  CAS  HASA  single  0.970  0.020  1.090
 QUX  CAU  CAT   single  1.523  0.020  1.523
 QUX  CAT  HAT   single  0.970  0.020  1.090
 QUX  CAT  HATA  single  0.970  0.020  1.090
 QUX  CAV  CAU   single  1.524  0.020  1.524
 QUX  CAU  HAU   single  0.970  0.020  1.090
 QUX  CAU  HAUA  single  0.970  0.020  1.090
 QUX  CAW  CAV   single  1.523  0.020  1.523
 QUX  CAV  HAV   single  0.970  0.020  1.090
 QUX  CAV  HAVA  single  0.970  0.020  1.090
 QUX  CAX  CAW   single  1.524  0.020  1.524
 QUX  CAW  HAW   single  0.970  0.020  1.090
 QUX  CAW  HAWA  single  0.970  0.020  1.090
 QUX  CAY  CAX   single  1.523  0.020  1.523
 QUX  CAX  HAX   single  0.970  0.020  1.090
 QUX  CAX  HAXA  single  0.970  0.020  1.090
 QUX  CAZ  CAY   single  1.524  0.020  1.524
 QUX  CAY  HAY   single  0.970  0.020  1.090
 QUX  CAY  HAYA  single  0.970  0.020  1.090
 QUX  CAZ  CBA   single  1.523  0.020  1.523
 QUX  CAZ  HAZ   single  0.970  0.020  1.090
 QUX  CAZ  HAZA  single  0.970  0.020  1.090
 QUX  CBB  CBA   single  1.524  0.020  1.524
 QUX  CBA  HBA   single  0.970  0.020  1.090
 QUX  CBA  HBAA  single  0.970  0.020  1.090
 QUX  CBC  CBB   single  1.522  0.020  1.522
 QUX  CBB  HBB   single  0.970  0.020  1.090
 QUX  CBB  HBBA  single  0.970  0.020  1.090
 QUX  CBC  HBC   single  0.970  0.020  1.090
 QUX  CBC  HBCA  single  0.970  0.020  1.090
 QUX  CBC  HBCB  single  0.970  0.020  1.090
 QUX  OBD  HOBD  single  0.850  0.020  0.980
 QUX  OBE  HOBE  single  0.850  0.020  0.980
 QUX  NBF  CBG   single  1.344  0.020  1.344
 QUX  NBF  HNBF  single  0.860  0.020  1.020
 QUX  CBI  CBG   single  1.514  0.020  1.514
 QUX  CBG  OBH   double  1.225  0.020  1.225
 QUX  CBI  CBK   single  1.524  0.020  1.524
 QUX  CBI  HBI   single  0.970  0.020  1.090
 QUX  CBI  HBIA  single  0.970  0.020  1.090
 QUX  CBL  CBK   single  1.523  0.020  1.523
 QUX  CBK  HBK   single  0.970  0.020  1.090
 QUX  CBK  HBKA  single  0.970  0.020  1.090
 QUX  CBM  CBL   single  1.523  0.020  1.523
 QUX  CBL  HBL   single  0.970  0.020  1.090
 QUX  CBL  HBLA  single  0.970  0.020  1.090
 QUX  CBN  CBM   single  1.523  0.020  1.523
 QUX  CBM  HBM   single  0.970  0.020  1.090
 QUX  CBM  HBMA  single  0.970  0.020  1.090
 QUX  CBN  CBO   single  1.524  0.020  1.524
 QUX  CBN  HBN   single  0.970  0.020  1.090
 QUX  CBN  HBNA  single  0.970  0.020  1.090
 QUX  CBP  CBO   single  1.523  0.020  1.523
 QUX  CBO  HBO   single  0.970  0.020  1.090
 QUX  CBO  HBOA  single  0.970  0.020  1.090
 QUX  CBQ  CBP   single  1.524  0.020  1.524
 QUX  CBP  HBP   single  0.970  0.020  1.090
 QUX  CBP  HBPA  single  0.970  0.020  1.090
 QUX  CBQ  CBR   single  1.523  0.020  1.523
 QUX  CBQ  HBQ   single  0.970  0.020  1.090
 QUX  CBQ  HBQA  single  0.970  0.020  1.090
 QUX  CBS  CBR   single  1.523  0.020  1.523
 QUX  CBR  HBR   single  0.970  0.020  1.090
 QUX  CBR  HBRA  single  0.970  0.020  1.090
 QUX  CBS  CBT   single  1.523  0.020  1.523
 QUX  CBS  HBS   single  0.970  0.020  1.090
 QUX  CBS  HBSA  single  0.970  0.020  1.090
 QUX  CBT  CBU   single  1.523  0.020  1.523
 QUX  CBT  HBT   single  0.970  0.020  1.090
 QUX  CBT  HBTA  single  0.970  0.020  1.090
 QUX  CBU  CBV   single  1.523  0.020  1.523
 QUX  CBU  HBU   single  0.970  0.020  1.090
 QUX  CBU  HBUA  single  0.970  0.020  1.090
 QUX  CBV  CBW   single  1.523  0.020  1.523
 QUX  CBV  HBV   single  0.970  0.020  1.090
 QUX  CBV  HBVA  single  0.970  0.020  1.090
 QUX  CBW  CBX   single  1.523  0.020  1.523
 QUX  CBW  HBW   single  0.970  0.020  1.090
 QUX  CBW  HBWA  single  0.970  0.020  1.090
 QUX  CBX  CBY   single  1.523  0.020  1.523
 QUX  CBX  HBX   single  0.970  0.020  1.090
 QUX  CBX  HBXA  single  0.970  0.020  1.090
 QUX  CBZ  CBY   single  1.523  0.020  1.523
 QUX  CBY  HBY   single  0.970  0.020  1.090
 QUX  CBY  HBYA  single  0.970  0.020  1.090
 QUX  CBZ  CCA   single  1.523  0.020  1.523
 QUX  CBZ  HBZ   single  0.970  0.020  1.090
 QUX  CBZ  HBZA  single  0.970  0.020  1.090
 QUX  CCB  CCA   single  1.523  0.020  1.523
 QUX  CCA  HCA   single  0.970  0.020  1.090
 QUX  CCA  HCAA  single  0.970  0.020  1.090
 QUX  CCC  CCB   single  1.523  0.020  1.523
 QUX  CCB  HCB   single  0.970  0.020  1.090
 QUX  CCB  HCBA  single  0.970  0.020  1.090
 QUX  CCD  CCC   single  1.523  0.020  1.523
 QUX  CCC  HCC   single  0.970  0.020  1.090
 QUX  CCC  HCCA  single  0.970  0.020  1.090
 QUX  CCE  CCD   single  1.524  0.020  1.524
 QUX  CCD  HCD   single  0.970  0.020  1.090
 QUX  CCD  HCDA  single  0.970  0.020  1.090
 QUX  CCF  CCE   single  1.523  0.020  1.523
 QUX  CCE  HCE   single  0.970  0.020  1.090
 QUX  CCE  HCEA  single  0.970  0.020  1.090
 QUX  CCG  CCF   single  1.524  0.020  1.524
 QUX  CCF  HCF   single  0.970  0.020  1.090
 QUX  CCF  HCFA  single  0.970  0.020  1.090
 QUX  CCH  CCG   single  1.522  0.020  1.522
 QUX  CCG  HCG   single  0.970  0.020  1.090
 QUX  CCG  HCGA  single  0.970  0.020  1.090
 QUX  CCH  HCH   single  0.970  0.020  1.090
 QUX  CCH  HCHA  single  0.970  0.020  1.090
 QUX  CCH  HCHB  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
 QUX  H1A   C1A  CAG   107.47  3.000
 QUX  H1A   C1A  O6A   104.74  3.000
 QUX  CAG   C1A  O6A   112.63  3.000
 QUX  H1A   C1A  C2A   108.02  3.000
 QUX  O6A   C1A  C2A   108.91  3.000
 QUX  CAG   C1A  C2A   114.50  3.000
 QUX  H2A   C2A  C3A   108.19  3.000
 QUX  H2A   C2A  O2A   110.45  3.000
 QUX  C3A   C2A  O2A   111.86  3.000
 QUX  H2A   C2A  C1A   107.31  3.000
 QUX  C3A   C2A  C1A   110.49  3.000
 QUX  O2A   C2A  C1A   108.44  3.000
 QUX  HO2A  O2A  C2A   107.85  3.000
 QUX  H3A   C3A  C4A   107.08  3.000
 QUX  H3A   C3A  O3A   110.33  3.000
 QUX  C4A   C3A  O3A   112.92  3.000
 QUX  H3A   C3A  C2A   108.37  3.000
 QUX  C4A   C3A  C2A   110.65  3.000
 QUX  O3A   C3A  C2A   107.43  3.000
 QUX  HO3A  O3A  C3A   108.76  3.000
 QUX  H4A   C4A  C5M   108.16  3.000
 QUX  H4A   C4A  O4A   110.98  3.000
 QUX  C5M   C4A  O4A   112.63  3.000
 QUX  H4A   C4A  C3A   108.44  3.000
 QUX  C5M   C4A  C3A   107.74  3.000
 QUX  O4A   C4A  C3A   108.76  3.000
 QUX  HO4A  O4A  C4A   108.83  3.000
 QUX  H5M   C5M  O6A   111.10  3.000
 QUX  H5M   C5M  C6A   107.40  3.000
 QUX  O6A   C5M  C6A   107.86  3.000
 QUX  H5M   C5M  C4A   106.88  3.000
 QUX  C6A   C5M  C4A   113.22  3.000
 QUX  O6A   C5M  C4A   110.37  3.000
 QUX  H6AA  C6A  H6A   107.13  3.000
 QUX  H6AA  C6A  O5M   111.57  3.000
 QUX  H6A   C6A  O5M   111.60  3.000
 QUX  H6AA  C6A  C5M   109.67  3.000
 QUX  H6A   C6A  C5M   108.16  3.000
 QUX  O5M   C6A  C5M   108.65  3.000
 QUX  C5M   O6A  C1A   114.67  3.000
 QUX  HAGA  CAG  HAG   105.85  3.000
 QUX  HAGA  CAG  CAL   109.18  3.000
 QUX  HAG   CAG  CAL   109.78  3.000
 QUX  HAGA  CAG  C1A   111.87  3.000
 QUX  HAG   CAG  C1A   108.07  3.000
 QUX  CAL   CAG  C1A   111.90  3.000
 QUX  HALA  CAL  HAL   106.20  3.000
 QUX  HALA  CAL  CAM   110.06  3.000
 QUX  HAL   CAL  CAM   109.37  3.000
 QUX  HALA  CAL  CAG   109.19  3.000
 QUX  HAL   CAL  CAG   109.45  3.000
 QUX  CAM   CAL  CAG   112.37  3.000
 QUX  HAM   CAM  NBF   107.07  3.000
 QUX  HAM   CAM  CAN   107.70  3.000
 QUX  NBF   CAM  CAN   109.65  3.000
 QUX  HAM   CAM  CAL   108.93  3.000
 QUX  NBF   CAM  CAL   110.10  3.000
 QUX  CAN   CAM  CAL   113.17  3.000
 QUX  HAN   CAN  OBD   105.31  3.000
 QUX  HAN   CAN  CAO   107.50  3.000
 QUX  OBD   CAN  CAO   111.91  3.000
 QUX  HAN   CAN  CAM   107.13  3.000
 QUX  OBD   CAN  CAM   111.29  3.000
 QUX  CAO   CAN  CAM   113.18  3.000
 QUX  HAO   CAO  OBE   105.04  3.000
 QUX  HAO   CAO  CAP   108.39  3.000
 QUX  OBE   CAO  CAP   111.89  3.000
 QUX  HAO   CAO  CAN   109.27  3.000
 QUX  CAP   CAO  CAN   111.66  3.000
 QUX  OBE   CAO  CAN   110.34  3.000
 QUX  HAPA  CAP  HAP   105.94  3.000
 QUX  HAPA  CAP  CAQ   109.69  3.000
 QUX  HAP   CAP  CAQ   109.13  3.000
 QUX  HAPA  CAP  CAO   109.08  3.000
 QUX  HAP   CAP  CAO   108.99  3.000
 QUX  CAQ   CAP  CAO   113.72  3.000
 QUX  HAQA  CAQ  HAQ   106.21  3.000
 QUX  HAQA  CAQ  CAR   109.33  3.000
 QUX  HAQ   CAQ  CAR   109.22  3.000
 QUX  HAQA  CAQ  CAP   109.40  3.000
 QUX  HAQ   CAQ  CAP   110.15  3.000
 QUX  CAR   CAQ  CAP   112.35  3.000
 QUX  HARA  CAR  HAR   105.93  3.000
 QUX  HARA  CAR  CAS   109.28  3.000
 QUX  HAR   CAR  CAS   109.36  3.000
 QUX  HARA  CAR  CAQ   109.24  3.000
 QUX  HAR   CAR  CAQ   109.34  3.000
 QUX  CAS   CAR  CAQ   113.42  3.000
 QUX  HASA  CAS  HAS   106.00  3.000
 QUX  HASA  CAS  CAT   109.37  3.000
 QUX  HAS   CAS  CAT   109.35  3.000
 QUX  HASA  CAS  CAR   109.43  3.000
 QUX  HAS   CAS  CAR   109.40  3.000
 QUX  CAT   CAS  CAR   113.06  3.000
 QUX  HATA  CAT  HAT   105.93  3.000
 QUX  HATA  CAT  CAU   109.32  3.000
 QUX  HAT   CAT  CAU   109.31  3.000
 QUX  HATA  CAT  CAS   109.26  3.000
 QUX  HAT   CAT  CAS   109.23  3.000
 QUX  CAU   CAT  CAS   113.51  3.000
 QUX  HAUA  CAU  HAU   105.98  3.000
 QUX  HAUA  CAU  CAV   109.34  3.000
 QUX  HAU   CAU  CAV   109.34  3.000
 QUX  HAUA  CAU  CAT   109.40  3.000
 QUX  HAU   CAU  CAT   109.41  3.000
 QUX  CAV   CAU  CAT   113.11  3.000
 QUX  HAVA  CAV  HAV   105.93  3.000
 QUX  HAVA  CAV  CAW   109.34  3.000
 QUX  HAV   CAV  CAW   109.30  3.000
 QUX  HAVA  CAV  CAU   109.28  3.000
 QUX  HAV   CAV  CAU   109.23  3.000
 QUX  CAW   CAV  CAU   113.49  3.000
 QUX  HAWA  CAW  HAW   105.97  3.000
 QUX  HAWA  CAW  CAX   109.32  3.000
 QUX  HAW   CAW  CAX   109.33  3.000
 QUX  HAWA  CAW  CAV   109.39  3.000
 QUX  HAW   CAW  CAV   109.42  3.000
 QUX  CAX   CAW  CAV   113.16  3.000
 QUX  HAXA  CAX  HAX   105.94  3.000
 QUX  HAXA  CAX  CAY   109.35  3.000
 QUX  HAX   CAX  CAY   109.32  3.000
 QUX  HAXA  CAX  CAW   109.29  3.000
 QUX  HAX   CAX  CAW   109.24  3.000
 QUX  CAY   CAX  CAW   113.43  3.000
 QUX  HAYA  CAY  HAY   105.96  3.000
 QUX  HAYA  CAY  CAZ   109.30  3.000
 QUX  HAY   CAY  CAZ   109.32  3.000
 QUX  HAYA  CAY  CAX   109.37  3.000
 QUX  HAY   CAY  CAX   109.41  3.000
 QUX  CAZ   CAY  CAX   113.22  3.000
 QUX  HAZA  CAZ  HAZ   105.95  3.000
 QUX  HAZA  CAZ  CBA   109.38  3.000
 QUX  HAZ   CAZ  CBA   109.33  3.000
 QUX  HAZA  CAZ  CAY   109.30  3.000
 QUX  HAZ   CAZ  CAY   109.26  3.000
 QUX  CBA   CAZ  CAY   113.36  3.000
 QUX  HBAA  CBA  HBA   105.94  3.000
 QUX  HBAA  CBA  CBB   109.23  3.000
 QUX  HBA   CBA  CBB   109.25  3.000
 QUX  HBAA  CBA  CAZ   109.39  3.000
 QUX  HBA   CBA  CAZ   109.41  3.000
 QUX  CBB   CBA  CAZ   113.35  3.000
 QUX  HBBA  CBB  HBB   105.98  3.000
 QUX  HBBA  CBB  CBC   109.68  3.000
 QUX  HBB   CBB  CBC   109.54  3.000
 QUX  HBBA  CBB  CBA   109.27  3.000
 QUX  HBB   CBB  CBA   109.24  3.000
 QUX  CBC   CBB  CBA   112.88  3.000
 QUX  HBCB  CBC  HBCA  107.64  3.000
 QUX  HBCB  CBC  HBC   107.48  3.000
 QUX  HBCA  CBC  HBC   107.57  3.000
 QUX  HBCB  CBC  CBB   111.23  3.000
 QUX  HBCA  CBC  CBB   111.65  3.000
 QUX  HBC   CBC  CBB   111.08  3.000
 QUX  HOBD  OBD  CAN   108.89  3.000
 QUX  HOBE  OBE  CAO   108.21  3.000
 QUX  HNBF  NBF  CBG   117.98  3.000
 QUX  HNBF  NBF  CAM   116.71  3.000
 QUX  CBG   NBF  CAM   125.22  3.000
 QUX  CBI   CBG  OBH   121.86  3.000
 QUX  OBH   CBG  NBF   123.36  3.000
 QUX  CBI   CBG  NBF   114.77  3.000
 QUX  HBIA  CBI  HBI   106.03  3.000
 QUX  HBIA  CBI  CBK   109.96  3.000
 QUX  HBI   CBI  CBK   109.37  3.000
 QUX  HBIA  CBI  CBG   110.61  3.000
 QUX  HBI   CBI  CBG   107.27  3.000
 QUX  CBK   CBI  CBG   113.29  3.000
 QUX  HBKA  CBK  HBK   106.45  3.000
 QUX  HBKA  CBK  CBL   109.63  3.000
 QUX  HBK   CBK  CBL   109.45  3.000
 QUX  HBKA  CBK  CBI   109.68  3.000
 QUX  HBK   CBK  CBI   109.63  3.000
 QUX  CBL   CBK  CBI   111.85  3.000
 QUX  HBLA  CBL  HBL   105.95  3.000
 QUX  HBLA  CBL  CBM   109.22  3.000
 QUX  HBL   CBL  CBM   109.30  3.000
 QUX  HBLA  CBL  CBK   109.40  3.000
 QUX  HBL   CBL  CBK   109.28  3.000
 QUX  CBM   CBL  CBK   113.42  3.000
 QUX  HBMA  CBM  HBM   106.06  3.000
 QUX  HBMA  CBM  CBN   109.51  3.000
 QUX  HBM   CBM  CBN   109.45  3.000
 QUX  HBMA  CBM  CBL   109.45  3.000
 QUX  HBM   CBM  CBL   109.44  3.000
 QUX  CBN   CBM  CBL   112.72  3.000
 QUX  HBNA  CBN  HBN   105.88  3.000
 QUX  HBNA  CBN  CBO   109.14  3.000
 QUX  HBN   CBN  CBO   109.23  3.000
 QUX  HBNA  CBN  CBM   109.17  3.000
 QUX  HBN   CBN  CBM   109.25  3.000
 QUX  CBO   CBN  CBM   113.86  3.000
 QUX  HBOA  CBO  HBO   106.03  3.000
 QUX  HBOA  CBO  CBP   109.55  3.000
 QUX  HBO   CBO  CBP   109.43  3.000
 QUX  HBOA  CBO  CBN   109.51  3.000
 QUX  HBO   CBO  CBN   109.42  3.000
 QUX  CBP   CBO  CBN   112.69  3.000
 QUX  HBPA  CBP  HBP   105.85  3.000
 QUX  HBPA  CBP  CBQ   109.08  3.000
 QUX  HBP   CBP  CBQ   109.23  3.000
 QUX  HBPA  CBP  CBO   109.11  3.000
 QUX  HBP   CBP  CBO   109.26  3.000
 QUX  CBQ   CBP  CBO   114.00  3.000
 QUX  HBQA  CBQ  HBQ   106.03  3.000
 QUX  HBQA  CBQ  CBR   109.56  3.000
 QUX  HBQ   CBQ  CBR   109.44  3.000
 QUX  HBQA  CBQ  CBP   109.57  3.000
 QUX  HBQ   CBQ  CBP   109.41  3.000
 QUX  CBR   CBQ  CBP   112.61  3.000
 QUX  HBRA  CBR  HBR   105.82  3.000
 QUX  HBRA  CBR  CBS   109.09  3.000
 QUX  HBR   CBR  CBS   109.24  3.000
 QUX  HBRA  CBR  CBQ   109.06  3.000
 QUX  HBR   CBR  CBQ   109.25  3.000
 QUX  CBS   CBR  CBQ   114.06  3.000
 QUX  HBSA  CBS  HBS   106.02  3.000
 QUX  HBSA  CBS  CBT   109.54  3.000
 QUX  HBS   CBS  CBT   109.43  3.000
 QUX  HBSA  CBS  CBR   109.60  3.000
 QUX  HBS   CBS  CBR   109.41  3.000
 QUX  CBT   CBS  CBR   112.62  3.000
 QUX  HBTA  CBT  HBT   105.82  3.000
 QUX  HBTA  CBT  CBU   109.14  3.000
 QUX  HBT   CBT  CBU   109.24  3.000
 QUX  HBTA  CBT  CBS   109.06  3.000
 QUX  HBT   CBT  CBS   109.25  3.000
 QUX  CBU   CBT  CBS   114.01  3.000
 QUX  HBUA  CBU  HBU   106.01  3.000
 QUX  HBUA  CBU  CBV   109.48  3.000
 QUX  HBU   CBU  CBV   109.42  3.000
 QUX  HBUA  CBU  CBT   109.58  3.000
 QUX  HBU   CBU  CBT   109.41  3.000
 QUX  CBV   CBU  CBT   112.72  3.000
 QUX  HBVA  CBV  HBV   105.84  3.000
 QUX  HBVA  CBV  CBW   109.20  3.000
 QUX  HBV   CBV  CBW   109.25  3.000
 QUX  HBVA  CBV  CBU   109.11  3.000
 QUX  HBV   CBV  CBU   109.26  3.000
 QUX  CBW   CBV  CBU   113.87  3.000
 QUX  HBWA  CBW  HBW   105.99  3.000
 QUX  HBWA  CBW  CBX   109.43  3.000
 QUX  HBW   CBW  CBX   109.40  3.000
 QUX  HBWA  CBW  CBV   109.52  3.000
 QUX  HBW   CBW  CBV   109.39  3.000
 QUX  CBX   CBW  CBV   112.87  3.000
 QUX  HBXA  CBX  HBX   105.87  3.000
 QUX  HBXA  CBX  CBY   109.24  3.000
 QUX  HBX   CBX  CBY   109.26  3.000
 QUX  HBXA  CBX  CBW   109.17  3.000
 QUX  HBX   CBX  CBW   109.28  3.000
 QUX  CBY   CBX  CBW   113.72  3.000
 QUX  HBYA  CBY  HBY   105.98  3.000
 QUX  HBYA  CBY  CBZ   109.40  3.000
 QUX  HBY   CBY  CBZ   109.39  3.000
 QUX  HBYA  CBY  CBX   109.45  3.000
 QUX  HBY   CBY  CBX   109.37  3.000
 QUX  CBZ   CBY  CBX   113.00  3.000
 QUX  HBZA  CBZ  HBZ   105.90  3.000
 QUX  HBZA  CBZ  CCA   109.27  3.000
 QUX  HBZ   CBZ  CCA   109.27  3.000
 QUX  HBZA  CBZ  CBY   109.22  3.000
 QUX  HBZ   CBZ  CBY   109.30  3.000
 QUX  CCA   CBZ  CBY   113.59  3.000
 QUX  HCAA  CCA  HCA   105.97  3.000
 QUX  HCAA  CCA  CCB   109.38  3.000
 QUX  HCA   CCA  CCB   109.38  3.000
 QUX  HCAA  CCA  CBZ   109.41  3.000
 QUX  HCA   CCA  CBZ   109.35  3.000
 QUX  CCB   CCA  CBZ   113.10  3.000
 QUX  HCBA  CCB  HCB   105.92  3.000
 QUX  HCBA  CCB  CCC   109.29  3.000
 QUX  HCB   CCB  CCC   109.28  3.000
 QUX  HCBA  CCB  CCA   109.26  3.000
 QUX  HCB   CCB  CCA   109.32  3.000
 QUX  CCC   CCB  CCA   113.50  3.000
 QUX  HCCA  CCC  HCC   105.97  3.000
 QUX  HCCA  CCC  CCD   109.37  3.000
 QUX  HCC   CCC  CCD   109.37  3.000
 QUX  HCCA  CCC  CCB   109.38  3.000
 QUX  HCC   CCC  CCB   109.33  3.000
 QUX  CCD   CCC  CCB   113.18  3.000
 QUX  HCDA  CCD  HCD   105.93  3.000
 QUX  HCDA  CCD  CCE   109.29  3.000
 QUX  HCD   CCD  CCE   109.29  3.000
 QUX  HCDA  CCD  CCC   109.28  3.000
 QUX  HCD   CCD  CCC   109.33  3.000
 QUX  CCE   CCD  CCC   113.44  3.000
 QUX  HCEA  CCE  HCE   105.97  3.000
 QUX  HCEA  CCE  CCF   109.36  3.000
 QUX  HCE   CCE  CCF   109.37  3.000
 QUX  HCEA  CCE  CCD   109.35  3.000
 QUX  HCE   CCE  CCD   109.32  3.000
 QUX  CCF   CCE  CCD   113.22  3.000
 QUX  HCFA  CCF  HCF   105.92  3.000
 QUX  HCFA  CCF  CCG   109.27  3.000
 QUX  HCF   CCF  CCG   109.25  3.000
 QUX  HCFA  CCF  CCE   109.34  3.000
 QUX  HCF   CCF  CCE   109.36  3.000
 QUX  CCG   CCF  CCE   113.43  3.000
 QUX  HCGA  CCG  HCG   106.00  3.000
 QUX  HCGA  CCG  CCH   109.61  3.000
 QUX  HCG   CCG  CCH   109.62  3.000
 QUX  HCGA  CCG  CCF   109.25  3.000
 QUX  HCG   CCG  CCF   109.24  3.000
 QUX  CCH   CCG  CCF   112.88  3.000
 QUX  HCHB  CCH  HCHA  107.63  3.000
 QUX  HCHB  CCH  HCH   107.61  3.000
 QUX  HCHA  CCH  HCH   107.42  3.000
 QUX  HCHB  CCH  CCG   111.66  3.000
 QUX  HCHA  CCH  CCG   111.15  3.000
 QUX  HCH   CCH  CCG   111.15  3.000
 QUX  HO5M  O5M  C6A   108.15  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
 QUX  CONST_01  CBI   CBG  NBF  CAM   180.00   0.0  0
 QUX  CONST_02  OBH   CBG  NBF  CAM     0.00   0.0  0
 QUX  CONST_03  HNBF  NBF  CBG  OBH   180.00   0.0  0
 QUX  Var_01    CAM   CAL  CAG  C1A   179.68  30.0  3
 QUX  Var_02    CAR   CAQ  CAP  CAO   178.99  30.0  1
 QUX  Var_03    CAS   CAR  CAQ  CAP   179.76  30.0  1
 QUX  Var_04    CAT   CAS  CAR  CAQ  -179.82  30.0  1
 QUX  Var_05    CAU   CAT  CAS  CAR   180.00  30.0  1
 QUX  Var_06    CAV   CAU  CAT  CAS   179.93  30.0  1
 QUX  Var_07    CAW   CAV  CAU  CAT  -179.80  30.0  1
 QUX  Var_08    CAX   CAW  CAV  CAU   179.90  30.0  1
 QUX  Var_09    CAY   CAX  CAW  CAV  -179.79  30.0  1
 QUX  Var_10    CAZ   CAY  CAX  CAW  -179.99  30.0  1
 QUX  Var_11    CBA   CAZ  CAY  CAX  -179.74  30.0  1
 QUX  Var_12    CBB   CBA  CAZ  CAY   179.92  30.0  3
 QUX  Var_13    CBC   CBB  CBA  CAZ  -179.66  30.0  1
 QUX  Var_14    CBK   CBI  CBG  NBF   140.90  30.0  2
 QUX  Var_15    CBL   CBK  CBI  CBG   178.51  30.0  3
 QUX  Var_16    CBM   CBL  CBK  CBI  -179.88  30.0  2
 QUX  Var_17    CBN   CBM  CBL  CBK  -179.68  30.0  1
 QUX  Var_18    CBO   CBN  CBM  CBL   179.73  30.0  2
 QUX  Var_19    CBP   CBO  CBN  CBM  -179.55  30.0  3
 QUX  Var_20    CBQ   CBP  CBO  CBN   179.24  30.0  1
 QUX  Var_21    CBR   CBQ  CBP  CBO  -179.33  30.0  1
 QUX  Var_22    CBS   CBR  CBQ  CBP   179.09  30.0  3
 QUX  Var_23    CBT   CBS  CBR  CBQ  -179.24  30.0  1
 QUX  Var_24    CBU   CBT  CBS  CBR   179.16  30.0  3
 QUX  Var_25    CBV   CBU  CBT  CBS  -179.29  30.0  3
 QUX  Var_26    CBW   CBV  CBU  CBT   179.41  30.0  3
 QUX  Var_27    CBX   CBW  CBV  CBU  -179.49  30.0  3
 QUX  Var_28    CBY   CBX  CBW  CBV   179.63  30.0  3
 QUX  Var_29    CBZ   CBY  CBX  CBW  -179.69  30.0  3
 QUX  Var_30    CCA   CBZ  CBY  CBX   179.75  30.0  1
 QUX  Var_31    CCB   CCA  CBZ  CBY  -179.78  30.0  3
 QUX  Var_32    CCC   CCB  CCA  CBZ   179.84  30.0  1
 QUX  Var_33    CCD   CCC  CCB  CCA  -179.82  30.0  1
 QUX  Var_34    CCE   CCD  CCC  CCB   179.97  30.0  1
 QUX  Var_35    CCF   CCE  CCD  CCC  -179.88  30.0  1
 QUX  Var_36    CCG   CCF  CCE  CCD   179.99  30.0  1
 QUX  Var_37    CCH   CCG  CCF  CCE  -179.98  30.0  1
 QUX  Var_38    HBC   CBC  CBB  CBA    59.84  30.0  3
 QUX  Var_39    HCH   CCH  CCG  CCF   -59.95  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
 QUX  chir_01  C1A  C2A  CAG  O6A  negativ
 QUX  chir_02  C2A  O2A  C1A  C3A  negativ
 QUX  chir_03  C3A  O3A  C2A  C4A  positiv
 QUX  chir_04  C4A  O4A  C5M  C3A  negativ
 QUX  chir_05  C5M  O6A  C4A  C6A  negativ
 QUX  chir_06  CAM  NBF  CAL  CAN  negativ
 QUX  chir_07  CAN  OBD  CAM  CAO  negativ
 QUX  chir_08  CAO  OBE  CAN  CAP  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
 QUX  plan-1  CAM   0.020
 QUX  plan-1  NBF   0.020
 QUX  plan-1  CBG   0.020
 QUX  plan-1  OBH   0.020
 QUX  plan-1  CBI   0.020
 QUX  plan-1  HNBF  0.020

