# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jul  1 01:02:04 2020
#   Inital geometry file: a 381 line input string
#   Ligand name: N-[(2S,3S,4R)-1-({6-deoxy-6-[(naphthalen-1-ylcarbamoyl)amino]-alpha-D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CNC(=O)Nc2cccc3ccccc23)[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
 QUV  QUV  N-[(2S,3S,4R)-1-({6-deoxy-6-[(naphthalen-1-ylcarbamoyl)amino]-alpha-D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide  ligand  180  73  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QUV
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
 QUV  C1    C  CH2   0  -0.158   -7.1460    5.1129  -0.0835
 QUV  C2    C  CH1   0  -0.150   -6.7851    3.6490   0.1141
 QUV  N2    N  NH1   0  -0.644   -5.4928    3.3344  -0.4650
 QUV  C3    C  CH1   0   0.027   -7.8723    2.6968  -0.4318
 QUV  O3    O  OH1   0  -0.654   -9.0760    2.9437   0.2512
 QUV  C4    C  CH1   0  -0.015   -7.4370    1.2135  -0.3766
 QUV  O4    O  OH1   0  -0.665   -6.5126    0.9506  -1.4250
 QUV  C5    C  CH2   0  -0.448   -8.5967    0.2266  -0.4152
 QUV  C6    C  CH2   0  -0.411   -8.1362   -1.2176  -0.2441
 QUV  C7    C  CH2   0  -0.414   -9.2822   -2.2198  -0.2926
 QUV  C8    C  CH2   0  -0.412   -8.8391   -3.6386   0.0416
 QUV  C9    C  CH2   0  -0.412   -9.9650   -4.6623  -0.0270
 QUV  C10   C  CH2   0  -0.411   -9.5269   -6.0600   0.3918
 QUV  C11   C  CH2   0  -0.412  -10.6415   -7.0958   0.3169
 QUV  C12   C  CH2   0  -0.411  -10.2031   -8.4811   0.7750
 QUV  C13   C  CH2   0  -0.411  -11.3105   -9.5247   0.7003
 QUV  C14   C  CH2   0  -0.411  -10.8689  -10.9033   1.1756
 QUV  C15   C  CH2   0  -0.411  -11.9717  -11.9519   1.1025
 QUV  C16   C  CH2   0  -0.406  -11.5272  -13.3267   1.5857
 QUV  C17   C  CH2   0  -0.418  -12.6266  -14.3793   1.5138
 QUV  C18   C  CH3   0  -0.663  -12.1710  -15.7474   2.0025
 QUV  C1A   C  CH1   0   0.256   -7.2024    6.7596  -1.7462
 QUV  O1A   O  O2    0  -0.487   -7.2014    5.4013  -1.4651
 QUV  C2A   C  CH1   0  -0.019   -7.6827    6.9829  -3.1836
 QUV  O2A   O  OH1   0  -0.668   -8.9009    6.3314  -3.4441
 QUV  C3A   C  CH1   0   0.003   -6.6469    6.4798  -4.1801
 QUV  O3A   O  OH1   0  -0.676   -7.0083    6.7824  -5.5058
 QUV  C4A   C  CH1   0   0.001   -5.2994    7.1422  -3.8988
 QUV  O4A   O  OH1   0  -0.672   -5.3333    8.5310  -4.1103
 QUV  C5M   C  CH1   0  -0.022   -4.9288    6.8702  -2.4509
 QUV  C6A   C  CH2   0  -0.258   -3.6229    7.5215  -2.0300
 QUV  O6A   O  O2    0  -0.506   -5.9350    7.3372  -1.5625
 QUV  CAA   C  C     0   0.580   -4.3240    3.7367   0.0376
 QUV  OAA   O  O     0  -0.519   -4.2368    4.4804   1.0189
 QUV  CAB   C  CH2   0  -0.584   -3.0938    3.2449  -0.6898
 QUV  CAC   C  CH2   0  -0.423   -2.0315    2.6920   0.2555
 QUV  CAD   C  CH2   0  -0.415   -0.6998    2.4707  -0.4457
 QUV  CAE   C  CH2   0  -0.416    0.3948    1.9887   0.4961
 QUV  CAF   C  CH2   0  -0.409    1.7319    1.8076  -0.2087
 QUV  CAG   C  CH2   0  -0.412    2.8138    1.1883   0.6661
 QUV  CAH   C  CH2   0  -0.412    4.1216    0.9758  -0.0871
 QUV  CAI   C  CH2   0  -0.413    5.1794    0.2184   0.7045
 QUV  CAJ   C  CH2   0  -0.412    6.4535   -0.0236  -0.0959
 QUV  CAK   C  CH2   0  -0.413    7.5019   -0.8374   0.6515
 QUV  CAL   C  CH2   0  -0.412    8.7571   -1.0916  -0.1741
 QUV  CAM   C  CH2   0  -0.412    9.8052   -1.9244   0.5531
 QUV  CAN   C  CH2   0  -0.412   11.0509   -2.1823  -0.2853
 QUV  CAO   C  CH2   0  -0.412   12.1018   -3.0196   0.4326
 QUV  CAP   C  CH2   0  -0.412   13.3432   -3.2768  -0.4124
 QUV  CAQ   C  CH2   0  -0.412   14.3984   -4.1120   0.3017
 QUV  CAR   C  CH2   0  -0.412   15.6376   -4.3674  -0.5471
 QUV  CAS   C  CH2   0  -0.412   16.6965   -5.1996   0.1651
 QUV  CAT   C  CH2   0  -0.412   17.9346   -5.4524  -0.6859
 QUV  CAU   C  CH2   0  -0.412   18.9967   -6.2816   0.0251
 QUV  CAV   C  CH2   0  -0.412   20.2348   -6.5306  -0.8270
 QUV  CAW   C  CH2   0  -0.412   21.2994   -7.3582  -0.1178
 QUV  CAX   C  CH2   0  -0.407   22.5367   -7.6043  -0.9717
 QUV  CAY   C  CH2   0  -0.419   23.6039   -8.4319  -0.2660
 QUV  CAZ   C  CH3   0  -0.662   24.8344   -8.6684  -1.1309
 QUV  NAZ   N  NH1   0  -0.703   -3.1589    6.9263  -0.7984
 QUV  CCI   C  C     0   0.725   -1.8442    6.8371  -0.4849
 QUV  NCJ   N  NH1   0  -0.813   -1.6048    6.0871   0.6427
 QUV  OCK   O  O     0  -0.518   -0.9681    7.3693  -1.1511
 QUV  CCL   C  CR66  0   0.044   -0.3249    5.4218   2.5799
 QUV  CCM   C  CR16  0  -0.304   -1.4677    5.4778   3.4155
 QUV  CCN   C  CR16  0  -0.254   -1.3994    5.1192   4.7351
 QUV  CCO   C  CR16  0  -0.258   -0.1826    4.6854   5.2956
 QUV  CCP   C  CR16  0  -0.317    0.9421    4.6357   4.5199
 QUV  CCQ   C  CR66  0   0.102    0.9064    5.0043   3.1542
 QUV  CCR   C  CR16  0  -0.327    2.0768    4.9710   2.3635
 QUV  CCS   C  CR16  0  -0.246    2.0147    5.3290   1.0475
 QUV  CCT   C  CR16  0  -0.308    0.7992    5.7120   0.4524
 QUV  CCU   C  CR6   0   0.316   -0.3617    5.7620   1.1896
 QUV  H1    H  HCH2  0   0.227   -8.1121    5.3215   0.3897
 QUV  H1A   H  HCH2  0   0.233   -6.3990    5.7295   0.4215
 QUV  H2    H  HCH1  0   0.260   -6.7255    3.4847   1.1983
 QUV  HN2   H  HNH1  0   0.408   -5.4797    2.6581  -1.2149
 QUV  H3    H  HCH1  0   0.243   -8.0774    2.9426  -1.4795
 QUV  HO3   H  HOH1  0   0.448   -8.9543    2.7474   1.1870
 QUV  H4    H  HCH1  0   0.235   -6.8759    1.0465   0.5517
 QUV  HO4   H  HOH1  0   0.452   -7.0003    0.9256  -2.2567
 QUV  H5    H  HCH2  0   0.229   -9.3056    0.4580   0.3821
 QUV  H5A   H  HCH2  0   0.220   -9.1516    0.3416  -1.3551
 QUV  H6    H  HCH2  0   0.216   -7.3980   -1.4747  -1.0082
 QUV  H6A   H  HCH2  0   0.210   -7.6197   -1.3076   0.7185
 QUV  H7    H  HCH2  0   0.207  -10.0668   -1.9146   0.4089
 QUV  H7A   H  HCH2  0   0.209   -9.7429   -2.2021  -1.2864
 QUV  H8    H  HCH2  0   0.207   -8.0331   -3.9397  -0.6369
 QUV  H8A   H  HCH2  0   0.206   -8.4033   -3.6470   1.0470
 QUV  H9    H  HCH2  0   0.206  -10.7926   -4.3363   0.6132
 QUV  H9A   H  HCH2  0   0.207  -10.3669   -4.6945  -1.0456
 QUV  H10   H  HCH2  0   0.206   -8.6892   -6.3830  -0.2365
 QUV  H10A  H  HCH2  0   0.206   -9.1371   -6.0218   1.4152
 QUV  H11   H  HCH2  0   0.206  -11.4886   -6.7635   0.9276
 QUV  H11A  H  HCH2  0   0.206  -11.0156   -7.1536  -0.7112
 QUV  H12   H  HCH2  0   0.206   -9.3520   -8.8116   0.1688
 QUV  H12A  H  HCH2  0   0.205   -9.8329   -8.4197   1.8044
 QUV  H13   H  HCH2  0   0.206  -12.1654   -9.1911   1.2993
 QUV  H13A  H  HCH2  0   0.206  -11.6742   -9.5952  -0.3308
 QUV  H14   H  HCH2  0   0.206  -10.0122  -11.2356   0.5784
 QUV  H14A  H  HCH2  0   0.205  -10.5065  -10.8306   2.2070
 QUV  H15   H  HCH2  0   0.206  -12.8301  -11.6185   1.6966
 QUV  H15A  H  HCH2  0   0.205  -12.3312  -12.0289   0.0704
 QUV  H16   H  HCH2  0   0.205  -10.6676  -13.6596   0.9927
 QUV  H16A  H  HCH2  0   0.205  -11.1681  -13.2494   2.6180
 QUV  H17   H  HCH2  0   0.210  -13.4859  -14.0455   2.1041
 QUV  H17A  H  HCH2  0   0.209  -12.9829  -14.4598   0.4821
 QUV  H18   H  HCH3  0   0.215  -11.8453  -15.7067   3.0436
 QUV  H18A  H  HCH3  0   0.226  -12.9712  -16.4850   1.9353
 QUV  H18B  H  HCH3  0   0.216  -11.3312  -16.1166   1.4107
 QUV  H1AA  H  HCH1  0   0.230   -7.8607    7.2996  -1.0512
 QUV  H2A   H  HCH1  0   0.231   -7.7832    8.0674  -3.3163
 QUV  HO2A  H  HOH1  0   0.460   -9.6216    6.8871  -3.1334
 QUV  H3A   H  HCH1  0   0.218   -6.5190    5.3950  -4.0472
 QUV  HO3A  H  HOH1  0   0.453   -7.9220    6.5081  -5.6409
 QUV  H4A   H  HCH1  0   0.237   -4.5375    6.6623  -4.5314
 QUV  HO4A  H  HOH1  0   0.453   -5.6548    8.6915  -5.0040
 QUV  H5M   H  HCH1  0   0.239   -4.8069    5.7827  -2.3552
 QUV  H6AA  H  HCH2  0   0.252   -2.8766    7.3501  -2.8063
 QUV  H6AB  H  HCH2  0   0.241   -3.7526    8.6035  -1.9377
 QUV  HAB   H  HCH2  0   0.255   -3.3492    2.5007  -1.4473
 QUV  HABA  H  HCH2  0   0.258   -2.6821    4.1012  -1.2342
 QUV  HAC   H  HCH2  0   0.221   -1.8836    3.3845   1.0860
 QUV  HACA  H  HCH2  0   0.232   -2.3837    1.7544   0.6960
 QUV  HAD   H  HCH2  0   0.212   -0.8235    1.7515  -1.2626
 QUV  HADA  H  HCH2  0   0.213   -0.3820    3.4119  -0.9079
 QUV  HAE   H  HCH2  0   0.223    0.5084    2.7097   1.3122
 QUV  HAEA  H  HCH2  0   0.204    0.0901    1.0408   0.9544
 QUV  HAF   H  HCH2  0   0.202    1.5910    1.1763  -1.0936
 QUV  HAFA  H  HCH2  0   0.208    2.0756    2.7796  -0.5791
 QUV  HAG   H  HCH2  0   0.208    2.9872    1.8210   1.5433
 QUV  HAGA  H  HCH2  0   0.203    2.4578    0.2253   1.0500
 QUV  HAH   H  HCH2  0   0.204    3.9107    0.4263  -1.0119
 QUV  HAHA  H  HCH2  0   0.207    4.5239    1.9453  -0.4014
 QUV  HAI   H  HCH2  0   0.207    5.4209    0.7663   1.6220
 QUV  HAIA  H  HCH2  0   0.205    4.7669   -0.7444   1.0271
 QUV  HAJ   H  HCH2  0   0.205    6.1975   -0.5392  -1.0285
 QUV  HAJA  H  HCH2  0   0.207    6.8845    0.9388  -0.3940
 QUV  HAK   H  HCH2  0   0.206    7.7728   -0.3214   1.5793
 QUV  HAKA  H  HCH2  0   0.206    7.0672   -1.7965   0.9552
 QUV  HAL   H  HCH2  0   0.206    8.4801   -1.5961  -1.1066
 QUV  HALA  H  HCH2  0   0.206    9.1972   -0.1327  -0.4704
 QUV  HAM   H  HCH2  0   0.206   10.0893   -1.4192   1.4830
 QUV  HAMA  H  HCH2  0   0.206    9.3642   -2.8819   0.8525
 QUV  HAN   H  HCH2  0   0.206   10.7642   -2.6842  -1.2163
 QUV  HANA  H  HCH2  0   0.206   11.4923   -1.2245  -0.5835
 QUV  HAO   H  HCH2  0   0.206   12.3915   -2.5176   1.3625
 QUV  HAOA  H  HCH2  0   0.206   11.6610   -3.9774   0.7316
 QUV  HAP   H  HCH2  0   0.206   13.0527   -3.7797  -1.3416
 QUV  HAPA  H  HCH2  0   0.206   13.7820   -2.3186  -0.7132
 QUV  HAQ   H  HCH2  0   0.206   14.6904   -3.6089   1.2303
 QUV  HAQA  H  HCH2  0   0.206   13.9604   -5.0704   0.6030
 QUV  HAR   H  HCH2  0   0.206   15.3454   -4.8718  -1.4749
 QUV  HARA  H  HCH2  0   0.206   16.0735   -3.4086  -0.8500
 QUV  HAS   H  HCH2  0   0.206   16.9891   -4.6951   1.0927
 QUV  HASA  H  HCH2  0   0.206   16.2615   -6.1588   0.4680
 QUV  HAT   H  HCH2  0   0.206   17.6421   -5.9581  -1.6129
 QUV  HATA  H  HCH2  0   0.206   18.3677   -4.4928  -0.9901
 QUV  HAU   H  HCH2  0   0.206   19.2888   -5.7764   0.9525
 QUV  HAUA  H  HCH2  0   0.206   18.5649   -7.2422   0.3282
 QUV  HAV   H  HCH2  0   0.206   19.9427   -7.0360  -1.7544
 QUV  HAVA  H  HCH2  0   0.206   20.6654   -5.5696  -1.1306
 QUV  HAW   H  HCH2  0   0.206   21.5916   -6.8532   0.8097
 QUV  HAWA  H  HCH2  0   0.206   20.8696   -8.3198   0.1850
 QUV  HAX   H  HCH2  0   0.205   22.2444   -8.1088  -1.8995
 QUV  HAXA  H  HCH2  0   0.206   22.9662   -6.6426  -1.2748
 QUV  HAY   H  HCH2  0   0.210   23.8953   -7.9286   0.6611
 QUV  HAYA  H  HCH2  0   0.210   23.1753   -9.3932   0.0342
 QUV  HAZ   H  HCH3  0   0.215   24.5730   -9.1996  -2.0483
 QUV  HAZA  H  HCH3  0   0.215   25.2993   -7.7240  -1.4206
 QUV  HAZB  H  HCH3  0   0.226   25.5867   -9.2613  -0.6096
 QUV  HNAZ  H  HNH1  0   0.394   -3.8540    6.6109  -0.1395
 QUV  HNCJ  H  HNH1  0   0.409   -2.4048    5.5984   1.0291
 QUV  HCN   H  HCR6  0   0.259   -2.2854    5.1747   5.3536
 QUV  HCO   H  HCR6  0   0.258   -0.1409    4.3989   6.3383
 QUV  HCP   H  HCR6  0   0.255    1.8853    4.3113   4.9429
 QUV  HCR   H  HCR6  0   0.248    3.0108    4.6539   2.8103
 QUV  HCS   H  HCR6  0   0.254    2.9048    5.3024   0.4323
 QUV  HCT   H  HCR6  0   0.269    0.7881    5.9466  -0.5994
 QUV  HCM   H  HCR6  0   0.243   -2.4162    5.8250   3.0297

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
 QUV  C2   C1    single    1.521  0.020  1.521
 QUV  O1A  C1    single    1.412  0.020  1.412
 QUV  C1   H1    single    0.970  0.020  1.090
 QUV  C1   H1A   single    0.970  0.020  1.090
 QUV  C3   C2    single    1.545  0.020  1.545
 QUV  N2   C2    single    1.451  0.020  1.451
 QUV  C2   H2    single    0.970  0.020  1.090
 QUV  N2   CAA   single    1.334  0.020  1.334
 QUV  N2   HN2   single    0.860  0.020  1.020
 QUV  C4   C3    single    1.547  0.020  1.547
 QUV  C3   O3    single    1.406  0.020  1.406
 QUV  C3   H3    single    0.970  0.020  1.090
 QUV  O3   HO3   single    0.850  0.020  0.980
 QUV  O4   C4    single    1.422  0.020  1.422
 QUV  C4   C5    single    1.523  0.020  1.523
 QUV  C4   H4    single    0.970  0.020  1.090
 QUV  O4   HO4   single    0.850  0.020  0.980
 QUV  C6   C5    single    1.525  0.020  1.525
 QUV  C5   H5    single    0.970  0.020  1.090
 QUV  C5   H5A   single    0.970  0.020  1.090
 QUV  C7   C6    single    1.523  0.020  1.523
 QUV  C6   H6    single    0.970  0.020  1.090
 QUV  C6   H6A   single    0.970  0.020  1.090
 QUV  C8   C7    single    1.524  0.020  1.524
 QUV  C7   H7    single    0.970  0.020  1.090
 QUV  C7   H7A   single    0.970  0.020  1.090
 QUV  C9   C8    single    1.523  0.020  1.523
 QUV  C8   H8    single    0.970  0.020  1.090
 QUV  C8   H8A   single    0.970  0.020  1.090
 QUV  C10  C9    single    1.523  0.020  1.523
 QUV  C9   H9    single    0.970  0.020  1.090
 QUV  C9   H9A   single    0.970  0.020  1.090
 QUV  C11  C10   single    1.523  0.020  1.523
 QUV  C10  H10   single    0.970  0.020  1.090
 QUV  C10  H10A  single    0.970  0.020  1.090
 QUV  C12  C11   single    1.524  0.020  1.524
 QUV  C11  H11   single    0.970  0.020  1.090
 QUV  C11  H11A  single    0.970  0.020  1.090
 QUV  C13  C12   single    1.523  0.020  1.523
 QUV  C12  H12   single    0.970  0.020  1.090
 QUV  C12  H12A  single    0.970  0.020  1.090
 QUV  C14  C13   single    1.524  0.020  1.524
 QUV  C13  H13   single    0.970  0.020  1.090
 QUV  C13  H13A  single    0.970  0.020  1.090
 QUV  C15  C14   single    1.524  0.020  1.524
 QUV  C14  H14   single    0.970  0.020  1.090
 QUV  C14  H14A  single    0.970  0.020  1.090
 QUV  C16  C15   single    1.523  0.020  1.523
 QUV  C15  H15   single    0.970  0.020  1.090
 QUV  C15  H15A  single    0.970  0.020  1.090
 QUV  C16  C17   single    1.524  0.020  1.524
 QUV  C16  H16   single    0.970  0.020  1.090
 QUV  C16  H16A  single    0.970  0.020  1.090
 QUV  C18  C17   single    1.522  0.020  1.522
 QUV  C17  H17   single    0.970  0.020  1.090
 QUV  C17  H17A  single    0.970  0.020  1.090
 QUV  C18  H18   single    0.970  0.020  1.090
 QUV  C18  H18A  single    0.970  0.020  1.090
 QUV  C18  H18B  single    0.970  0.020  1.090
 QUV  C2A  C1A   single    1.532  0.020  1.532
 QUV  O1A  C1A   single    1.387  0.020  1.387
 QUV  C1A  O6A   single    1.405  0.020  1.405
 QUV  C1A  H1AA  single    0.970  0.020  1.090
 QUV  O2A  C2A   single    1.406  0.020  1.406
 QUV  C3A  C2A   single    1.523  0.020  1.523
 QUV  C2A  H2A   single    0.970  0.020  1.090
 QUV  O2A  HO2A  single    0.850  0.020  0.980
 QUV  O3A  C3A   single    1.407  0.020  1.407
 QUV  C3A  C4A   single    1.528  0.020  1.528
 QUV  C3A  H3A   single    0.970  0.020  1.090
 QUV  O3A  HO3A  single    0.850  0.020  0.980
 QUV  C4A  O4A   single    1.405  0.020  1.405
 QUV  C4A  C5M   single    1.519  0.020  1.519
 QUV  C4A  H4A   single    0.970  0.020  1.090
 QUV  O4A  HO4A  single    0.850  0.020  0.980
 QUV  C5M  O6A   single    1.421  0.020  1.421
 QUV  C5M  C6A   single    1.519  0.020  1.519
 QUV  C5M  H5M   single    0.970  0.020  1.090
 QUV  C6A  NAZ   single    1.444  0.020  1.444
 QUV  C6A  H6AA  single    0.970  0.020  1.090
 QUV  C6A  H6AB  single    0.970  0.020  1.090
 QUV  CAB  CAA   single    1.511  0.020  1.511
 QUV  CAA  OAA   double    1.234  0.020  1.234
 QUV  CAB  CAC   single    1.526  0.020  1.526
 QUV  CAB  HAB   single    0.970  0.020  1.090
 QUV  CAB  HABA  single    0.970  0.020  1.090
 QUV  CAD  CAC   single    1.521  0.020  1.521
 QUV  CAC  HAC   single    0.970  0.020  1.090
 QUV  CAC  HACA  single    0.970  0.020  1.090
 QUV  CAD  CAE   single    1.522  0.020  1.522
 QUV  CAD  HAD   single    0.970  0.020  1.090
 QUV  CAD  HADA  single    0.970  0.020  1.090
 QUV  CAF  CAE   single    1.522  0.020  1.522
 QUV  CAE  HAE   single    0.970  0.020  1.090
 QUV  CAE  HAEA  single    0.970  0.020  1.090
 QUV  CAF  CAG   single    1.523  0.020  1.523
 QUV  CAF  HAF   single    0.970  0.020  1.090
 QUV  CAF  HAFA  single    0.970  0.020  1.090
 QUV  CAH  CAG   single    1.524  0.020  1.524
 QUV  CAG  HAG   single    0.970  0.020  1.090
 QUV  CAG  HAGA  single    0.970  0.020  1.090
 QUV  CAH  CAI   single    1.523  0.020  1.523
 QUV  CAH  HAH   single    0.970  0.020  1.090
 QUV  CAH  HAHA  single    0.970  0.020  1.090
 QUV  CAI  CAJ   single    1.524  0.020  1.524
 QUV  CAI  HAI   single    0.970  0.020  1.090
 QUV  CAI  HAIA  single    0.970  0.020  1.090
 QUV  CAJ  CAK   single    1.523  0.020  1.523
 QUV  CAJ  HAJ   single    0.970  0.020  1.090
 QUV  CAJ  HAJA  single    0.970  0.020  1.090
 QUV  CAK  CAL   single    1.524  0.020  1.524
 QUV  CAK  HAK   single    0.970  0.020  1.090
 QUV  CAK  HAKA  single    0.970  0.020  1.090
 QUV  CAL  CAM   single    1.523  0.020  1.523
 QUV  CAL  HAL   single    0.970  0.020  1.090
 QUV  CAL  HALA  single    0.970  0.020  1.090
 QUV  CAM  CAN   single    1.524  0.020  1.524
 QUV  CAM  HAM   single    0.970  0.020  1.090
 QUV  CAM  HAMA  single    0.970  0.020  1.090
 QUV  CAN  CAO   single    1.523  0.020  1.523
 QUV  CAN  HAN   single    0.970  0.020  1.090
 QUV  CAN  HANA  single    0.970  0.020  1.090
 QUV  CAO  CAP   single    1.524  0.020  1.524
 QUV  CAO  HAO   single    0.970  0.020  1.090
 QUV  CAO  HAOA  single    0.970  0.020  1.090
 QUV  CAP  CAQ   single    1.524  0.020  1.524
 QUV  CAP  HAP   single    0.970  0.020  1.090
 QUV  CAP  HAPA  single    0.970  0.020  1.090
 QUV  CAR  CAQ   single    1.524  0.020  1.524
 QUV  CAQ  HAQ   single    0.970  0.020  1.090
 QUV  CAQ  HAQA  single    0.970  0.020  1.090
 QUV  CAR  CAS   single    1.524  0.020  1.524
 QUV  CAR  HAR   single    0.970  0.020  1.090
 QUV  CAR  HARA  single    0.970  0.020  1.090
 QUV  CAT  CAS   single    1.524  0.020  1.524
 QUV  CAS  HAS   single    0.970  0.020  1.090
 QUV  CAS  HASA  single    0.970  0.020  1.090
 QUV  CAU  CAT   single    1.524  0.020  1.524
 QUV  CAT  HAT   single    0.970  0.020  1.090
 QUV  CAT  HATA  single    0.970  0.020  1.090
 QUV  CAV  CAU   single    1.524  0.020  1.524
 QUV  CAU  HAU   single    0.970  0.020  1.090
 QUV  CAU  HAUA  single    0.970  0.020  1.090
 QUV  CAW  CAV   single    1.524  0.020  1.524
 QUV  CAV  HAV   single    0.970  0.020  1.090
 QUV  CAV  HAVA  single    0.970  0.020  1.090
 QUV  CAX  CAW   single    1.523  0.020  1.523
 QUV  CAW  HAW   single    0.970  0.020  1.090
 QUV  CAW  HAWA  single    0.970  0.020  1.090
 QUV  CAY  CAX   single    1.524  0.020  1.524
 QUV  CAX  HAX   single    0.970  0.020  1.090
 QUV  CAX  HAXA  single    0.970  0.020  1.090
 QUV  CAZ  CAY   single    1.523  0.020  1.523
 QUV  CAY  HAY   single    0.970  0.020  1.090
 QUV  CAY  HAYA  single    0.970  0.020  1.090
 QUV  CAZ  HAZ   single    0.970  0.020  1.090
 QUV  CAZ  HAZA  single    0.970  0.020  1.090
 QUV  CAZ  HAZB  single    0.970  0.020  1.090
 QUV  CCI  NAZ   single    1.355  0.020  1.355
 QUV  NAZ  HNAZ  single    0.860  0.020  1.020
 QUV  OCK  CCI   double    1.223  0.020  1.223
 QUV  CCI  NCJ   single    1.375  0.020  1.375
 QUV  NCJ  CCU   single    1.396  0.020  1.396
 QUV  NCJ  HNCJ  single    0.860  0.020  1.020
 QUV  CCM  CCL   aromatic  1.417  0.020  1.417
 QUV  CCU  CCL   aromatic  1.432  0.020  1.432
 QUV  CCL  CCQ   aromatic  1.421  0.020  1.421
 QUV  CCN  CCM   aromatic  1.369  0.020  1.369
 QUV  CCM  HCM   single    0.930  0.020  1.080
 QUV  CCN  CCO   aromatic  1.408  0.020  1.408
 QUV  CCN  HCN   single    0.930  0.020  1.080
 QUV  CCO  CCP   aromatic  1.367  0.020  1.367
 QUV  CCO  HCO   single    0.930  0.020  1.080
 QUV  CCP  CCQ   aromatic  1.415  0.020  1.415
 QUV  CCP  HCP   single    0.930  0.020  1.080
 QUV  CCQ  CCR   aromatic  1.413  0.020  1.413
 QUV  CCR  CCS   aromatic  1.365  0.020  1.365
 QUV  CCR  HCR   single    0.930  0.020  1.080
 QUV  CCT  CCS   aromatic  1.407  0.020  1.407
 QUV  CCS  HCS   single    0.930  0.020  1.080
 QUV  CCU  CCT   aromatic  1.376  0.020  1.376
 QUV  CCT  HCT   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
 QUV  H1A   C1   H1    107.20  3.000
 QUV  H1A   C1   O1A   111.33  3.000
 QUV  H1    C1   O1A   110.42  3.000
 QUV  H1A   C1   C2    108.73  3.000
 QUV  H1    C1   C2    109.66  3.000
 QUV  O1A   C1   C2    109.45  3.000
 QUV  H2    C2   C3    107.14  3.000
 QUV  H2    C2   N2    108.26  3.000
 QUV  C3    C2   N2    110.63  3.000
 QUV  H2    C2   C1    106.57  3.000
 QUV  N2    C2   C1    111.62  3.000
 QUV  C3    C2   C1    112.36  3.000
 QUV  HN2   N2   CAA   118.04  3.000
 QUV  HN2   N2   C2    116.95  3.000
 QUV  CAA   N2   C2    124.38  3.000
 QUV  H3    C3   C4    107.57  3.000
 QUV  H3    C3   O3    105.36  3.000
 QUV  C4    C3   O3    113.08  3.000
 QUV  H3    C3   C2    109.35  3.000
 QUV  O3    C3   C2    108.83  3.000
 QUV  C4    C3   C2    112.36  3.000
 QUV  HO3   O3   C3    109.13  3.000
 QUV  H4    C4   C5    108.18  3.000
 QUV  H4    C4   O4    105.25  3.000
 QUV  C5    C4   O4    110.88  3.000
 QUV  H4    C4   C3    108.66  3.000
 QUV  C5    C4   C3    113.96  3.000
 QUV  O4    C4   C3    109.51  3.000
 QUV  HO4   O4   C4    108.17  3.000
 QUV  H5A   C5   H5    105.96  3.000
 QUV  H5A   C5   C6    110.36  3.000
 QUV  H5    C5   C6    108.35  3.000
 QUV  H5A   C5   C4    109.79  3.000
 QUV  H5    C5   C4    109.79  3.000
 QUV  C6    C5   C4    112.38  3.000
 QUV  H6A   C6   H6    106.05  3.000
 QUV  H6A   C6   C7    109.18  3.000
 QUV  H6    C6   C7    109.33  3.000
 QUV  H6A   C6   C5    108.57  3.000
 QUV  H6    C6   C5    110.38  3.000
 QUV  C7    C6   C5    113.09  3.000
 QUV  H7A   C7   H7    105.97  3.000
 QUV  H7A   C7   C8    109.65  3.000
 QUV  H7    C7   C8    109.10  3.000
 QUV  H7A   C7   C6    109.56  3.000
 QUV  H7    C7   C6    109.57  3.000
 QUV  C8    C7   C6    112.76  3.000
 QUV  H8A   C8   H8    105.88  3.000
 QUV  H8A   C8   C9    109.27  3.000
 QUV  H8    C8   C9    109.34  3.000
 QUV  H8A   C8   C7    108.91  3.000
 QUV  H8    C8   C7    109.52  3.000
 QUV  C9    C8   C7    113.64  3.000
 QUV  H9A   C9   H9    105.95  3.000
 QUV  H9A   C9   C10   109.52  3.000
 QUV  H9    C9   C10   109.24  3.000
 QUV  H9A   C9   C8    109.44  3.000
 QUV  H9    C9   C8    109.39  3.000
 QUV  C10   C9   C8    113.06  3.000
 QUV  H10A  C10  H10   105.89  3.000
 QUV  H10A  C10  C11   109.27  3.000
 QUV  H10   C10  C11   109.31  3.000
 QUV  H10A  C10  C9    109.09  3.000
 QUV  H10   C10  C9    109.42  3.000
 QUV  C11   C10  C9    113.57  3.000
 QUV  H11A  C11  H11   105.96  3.000
 QUV  H11A  C11  C12   109.42  3.000
 QUV  H11   C11  C12   109.31  3.000
 QUV  H11A  C11  C10   109.38  3.000
 QUV  H11   C11  C10   109.38  3.000
 QUV  C12   C11  C10   113.14  3.000
 QUV  H12A  C12  H12   105.91  3.000
 QUV  H12A  C12  C13   109.27  3.000
 QUV  H12   C12  C13   109.32  3.000
 QUV  H12A  C12  C11   109.19  3.000
 QUV  H12   C12  C11   109.35  3.000
 QUV  C13   C12  C11   113.51  3.000
 QUV  H13A  C13  H13   105.96  3.000
 QUV  H13A  C13  C14   109.37  3.000
 QUV  H13   C13  C14   109.33  3.000
 QUV  H13A  C13  C12   109.36  3.000
 QUV  H13   C13  C12   109.38  3.000
 QUV  C14   C13  C12   113.20  3.000
 QUV  H14A  C14  H14   105.93  3.000
 QUV  H14A  C14  C15   109.28  3.000
 QUV  H14   C14  C15   109.33  3.000
 QUV  H14A  C14  C13   109.24  3.000
 QUV  H14   C14  C13   109.33  3.000
 QUV  C15   C14  C13   113.46  3.000
 QUV  H15A  C15  H15   105.96  3.000
 QUV  H15A  C15  C16   109.34  3.000
 QUV  H15   C15  C16   109.34  3.000
 QUV  H15A  C15  C14   109.33  3.000
 QUV  H15   C15  C14   109.36  3.000
 QUV  C16   C15  C14   113.25  3.000
 QUV  H16A  C16  H16   105.91  3.000
 QUV  H16A  C16  C17   109.24  3.000
 QUV  H16   C16  C17   109.30  3.000
 QUV  H16A  C16  C15   109.31  3.000
 QUV  H16   C16  C15   109.35  3.000
 QUV  C17   C16  C15   113.45  3.000
 QUV  H17A  C17  H17   105.97  3.000
 QUV  H17A  C17  C18   109.51  3.000
 QUV  H17   C17  C18   109.62  3.000
 QUV  H17A  C17  C16   109.28  3.000
 QUV  H17   C17  C16   109.29  3.000
 QUV  C18   C17  C16   112.93  3.000
 QUV  H18B  C18  H18A  107.60  3.000
 QUV  H18B  C18  H18   107.46  3.000
 QUV  H18A  C18  H18   107.63  3.000
 QUV  H18B  C18  C17   111.11  3.000
 QUV  H18A  C18  C17   111.62  3.000
 QUV  H18   C18  C17   111.22  3.000
 QUV  H1AA  C1A  O6A   104.82  3.000
 QUV  H1AA  C1A  C2A   109.51  3.000
 QUV  O6A   C1A  C2A   110.22  3.000
 QUV  H1AA  C1A  O1A   110.69  3.000
 QUV  O6A   C1A  O1A   112.05  3.000
 QUV  C2A   C1A  O1A   109.45  3.000
 QUV  C1A   O1A  C1    113.47  3.000
 QUV  H2A   C2A  C3A   108.04  3.000
 QUV  H2A   C2A  O2A   110.87  3.000
 QUV  C3A   C2A  O2A   108.37  3.000
 QUV  H2A   C2A  C1A   106.63  3.000
 QUV  C3A   C2A  C1A   110.65  3.000
 QUV  O2A   C2A  C1A   112.21  3.000
 QUV  HO2A  O2A  C2A   108.77  3.000
 QUV  H3A   C3A  C4A   107.62  3.000
 QUV  H3A   C3A  O3A   110.84  3.000
 QUV  C4A   C3A  O3A   107.87  3.000
 QUV  H3A   C3A  C2A   109.01  3.000
 QUV  C4A   C3A  C2A   109.65  3.000
 QUV  O3A   C3A  C2A   111.76  3.000
 QUV  HO3A  O3A  C3A   108.33  3.000
 QUV  H4A   C4A  C5M   107.51  3.000
 QUV  H4A   C4A  O4A   111.17  3.000
 QUV  C5M   C4A  O4A   109.04  3.000
 QUV  H4A   C4A  C3A   108.41  3.000
 QUV  C5M   C4A  C3A   108.25  3.000
 QUV  O4A   C4A  C3A   112.31  3.000
 QUV  HO4A  O4A  C4A   108.20  3.000
 QUV  H5M   C5M  O6A   110.45  3.000
 QUV  H5M   C5M  C6A   107.76  3.000
 QUV  O6A   C5M  C6A   107.13  3.000
 QUV  H5M   C5M  C4A   106.70  3.000
 QUV  C6A   C5M  C4A   113.40  3.000
 QUV  O6A   C5M  C4A   111.36  3.000
 QUV  H6AB  C6A  H6AA  107.27  3.000
 QUV  H6AB  C6A  NAZ   111.95  3.000
 QUV  H6AA  C6A  NAZ   108.80  3.000
 QUV  H6AB  C6A  C5M   110.22  3.000
 QUV  H6AA  C6A  C5M   108.89  3.000
 QUV  NAZ   C6A  C5M   109.62  3.000
 QUV  C5M   O6A  C1A   114.96  3.000
 QUV  CAB   CAA  OAA   121.41  3.000
 QUV  OAA   CAA  N2    122.88  3.000
 QUV  CAB   CAA  N2    115.70  3.000
 QUV  HABA  CAB  HAB   106.01  3.000
 QUV  HABA  CAB  CAC   109.25  3.000
 QUV  HAB   CAB  CAC   110.22  3.000
 QUV  HABA  CAB  CAA   106.91  3.000
 QUV  HAB   CAB  CAA   111.41  3.000
 QUV  CAC   CAB  CAA   112.74  3.000
 QUV  HACA  CAC  HAC   106.32  3.000
 QUV  HACA  CAC  CAD   110.04  3.000
 QUV  HAC   CAC  CAD   108.93  3.000
 QUV  HACA  CAC  CAB   109.63  3.000
 QUV  HAC   CAC  CAB   109.63  3.000
 QUV  CAD   CAC  CAB   112.13  3.000
 QUV  HADA  CAD  HAD   106.39  3.000
 QUV  HADA  CAD  CAE   108.94  3.000
 QUV  HAD   CAD  CAE   109.55  3.000
 QUV  HADA  CAD  CAC   108.87  3.000
 QUV  HAD   CAD  CAC   109.90  3.000
 QUV  CAE   CAD  CAC   112.98  3.000
 QUV  HAEA  CAE  HAE   106.66  3.000
 QUV  HAEA  CAE  CAF   109.57  3.000
 QUV  HAE   CAE  CAF   109.41  3.000
 QUV  HAEA  CAE  CAD   109.43  3.000
 QUV  HAE   CAE  CAD   109.10  3.000
 QUV  CAF   CAE  CAD   112.50  3.000
 QUV  HAFA  CAF  HAF   106.16  3.000
 QUV  HAFA  CAF  CAG   109.40  3.000
 QUV  HAF   CAF  CAG   108.71  3.000
 QUV  HAFA  CAF  CAE   109.06  3.000
 QUV  HAF   CAF  CAE   109.24  3.000
 QUV  CAG   CAF  CAE   113.98  3.000
 QUV  HAGA  CAG  HAG   106.16  3.000
 QUV  HAGA  CAG  CAH   109.23  3.000
 QUV  HAG   CAG  CAH   109.91  3.000
 QUV  HAGA  CAG  CAF   109.13  3.000
 QUV  HAG   CAG  CAF   109.73  3.000
 QUV  CAH   CAG  CAF   112.49  3.000
 QUV  HAHA  CAH  HAH   105.79  3.000
 QUV  HAHA  CAH  CAI   109.52  3.000
 QUV  HAH   CAH  CAI   108.84  3.000
 QUV  HAHA  CAH  CAG   109.48  3.000
 QUV  HAH   CAH  CAG   108.77  3.000
 QUV  CAI   CAH  CAG   114.11  3.000
 QUV  HAIA  CAI  HAI   106.01  3.000
 QUV  HAIA  CAI  CAJ   109.25  3.000
 QUV  HAI   CAI  CAJ   109.57  3.000
 QUV  HAIA  CAI  CAH   109.18  3.000
 QUV  HAI   CAI  CAH   109.86  3.000
 QUV  CAJ   CAI  CAH   112.75  3.000
 QUV  HAJA  CAJ  HAJ   105.87  3.000
 QUV  HAJA  CAJ  CAK   109.39  3.000
 QUV  HAJ   CAJ  CAK   109.08  3.000
 QUV  HAJA  CAJ  CAI   109.41  3.000
 QUV  HAJ   CAJ  CAI   109.05  3.000
 QUV  CAK   CAJ  CAI   113.74  3.000
 QUV  HAKA  CAK  HAK   105.99  3.000
 QUV  HAKA  CAK  CAL   109.32  3.000
 QUV  HAK   CAK  CAL   109.49  3.000
 QUV  HAKA  CAK  CAJ   109.30  3.000
 QUV  HAK   CAK  CAJ   109.52  3.000
 QUV  CAL   CAK  CAJ   112.97  3.000
 QUV  HALA  CAL  HAL   105.92  3.000
 QUV  HALA  CAL  CAM   109.33  3.000
 QUV  HAL   CAL  CAM   109.17  3.000
 QUV  HALA  CAL  CAK   109.35  3.000
 QUV  HAL   CAL  CAK   109.24  3.000
 QUV  CAM   CAL  CAK   113.54  3.000
 QUV  HAMA  CAM  HAM   105.98  3.000
 QUV  HAMA  CAM  CAN   109.35  3.000
 QUV  HAM   CAM  CAN   109.45  3.000
 QUV  HAMA  CAM  CAL   109.34  3.000
 QUV  HAM   CAM  CAL   109.36  3.000
 QUV  CAN   CAM  CAL   113.10  3.000
 QUV  HANA  CAN  HAN   105.93  3.000
 QUV  HANA  CAN  CAO   109.31  3.000
 QUV  HAN   CAN  CAO   109.21  3.000
 QUV  HANA  CAN  CAM   109.33  3.000
 QUV  HAN   CAN  CAM   109.34  3.000
 QUV  CAO   CAN  CAM   113.44  3.000
 QUV  HAOA  CAO  HAO   105.97  3.000
 QUV  HAOA  CAO  CAP   109.36  3.000
 QUV  HAO   CAO  CAP   109.43  3.000
 QUV  HAOA  CAO  CAN   109.35  3.000
 QUV  HAO   CAO  CAN   109.30  3.000
 QUV  CAP   CAO  CAN   113.17  3.000
 QUV  HAPA  CAP  HAP   105.94  3.000
 QUV  HAPA  CAP  CAQ   109.31  3.000
 QUV  HAP   CAP  CAQ   109.24  3.000
 QUV  HAPA  CAP  CAO   109.32  3.000
 QUV  HAP   CAP  CAO   109.38  3.000
 QUV  CAQ   CAP  CAO   113.38  3.000
 QUV  HAQA  CAQ  HAQ   105.97  3.000
 QUV  HAQA  CAQ  CAR   109.37  3.000
 QUV  HAQ   CAQ  CAR   109.41  3.000
 QUV  HAQA  CAQ  CAP   109.36  3.000
 QUV  HAQ   CAQ  CAP   109.27  3.000
 QUV  CAR   CAQ  CAP   113.21  3.000
 QUV  HARA  CAR  HAR   105.95  3.000
 QUV  HARA  CAR  CAS   109.31  3.000
 QUV  HAR   CAR  CAS   109.25  3.000
 QUV  HARA  CAR  CAQ   109.32  3.000
 QUV  HAR   CAR  CAQ   109.39  3.000
 QUV  CAS   CAR  CAQ   113.35  3.000
 QUV  HASA  CAS  HAS   105.97  3.000
 QUV  HASA  CAS  CAT   109.37  3.000
 QUV  HAS   CAS  CAT   109.40  3.000
 QUV  HASA  CAS  CAR   109.36  3.000
 QUV  HAS   CAS  CAR   109.26  3.000
 QUV  CAT   CAS  CAR   113.23  3.000
 QUV  HATA  CAT  HAT   105.95  3.000
 QUV  HATA  CAT  CAU   109.31  3.000
 QUV  HAT   CAT  CAU   109.25  3.000
 QUV  HATA  CAT  CAS   109.32  3.000
 QUV  HAT   CAT  CAS   109.40  3.000
 QUV  CAU   CAT  CAS   113.34  3.000
 QUV  HAUA  CAU  HAU   105.97  3.000
 QUV  HAUA  CAU  CAV   109.37  3.000
 QUV  HAU   CAU  CAV   109.40  3.000
 QUV  HAUA  CAU  CAT   109.35  3.000
 QUV  HAU   CAU  CAT   109.26  3.000
 QUV  CAV   CAU  CAT   113.23  3.000
 QUV  HAVA  CAV  HAV   105.95  3.000
 QUV  HAVA  CAV  CAW   109.31  3.000
 QUV  HAV   CAV  CAW   109.25  3.000
 QUV  HAVA  CAV  CAU   109.32  3.000
 QUV  HAV   CAV  CAU   109.40  3.000
 QUV  CAW   CAV  CAU   113.34  3.000
 QUV  HAWA  CAW  HAW   105.97  3.000
 QUV  HAWA  CAW  CAX   109.37  3.000
 QUV  HAW   CAW  CAX   109.41  3.000
 QUV  HAWA  CAW  CAV   109.35  3.000
 QUV  HAW   CAW  CAV   109.27  3.000
 QUV  CAX   CAW  CAV   113.22  3.000
 QUV  HAXA  CAX  HAX   105.93  3.000
 QUV  HAXA  CAX  CAY   109.28  3.000
 QUV  HAX   CAX  CAY   109.20  3.000
 QUV  HAXA  CAX  CAW   109.36  3.000
 QUV  HAX   CAX  CAW   109.41  3.000
 QUV  CAY   CAX  CAW   113.39  3.000
 QUV  HAYA  CAY  HAY   106.02  3.000
 QUV  HAYA  CAY  CAZ   109.62  3.000
 QUV  HAY   CAY  CAZ   109.73  3.000
 QUV  HAYA  CAY  CAX   109.25  3.000
 QUV  HAY   CAY  CAX   109.21  3.000
 QUV  CAZ   CAY  CAX   112.79  3.000
 QUV  HAZB  CAZ  HAZA  107.66  3.000
 QUV  HAZB  CAZ  HAZ   107.59  3.000
 QUV  HAZA  CAZ  HAZ   107.45  3.000
 QUV  HAZB  CAZ  CAY   111.74  3.000
 QUV  HAZA  CAZ  CAY   111.13  3.000
 QUV  HAZ   CAZ  CAY   111.07  3.000
 QUV  HNAZ  NAZ  CCI   119.81  3.000
 QUV  HNAZ  NAZ  C6A   117.69  3.000
 QUV  CCI   NAZ  C6A   122.43  3.000
 QUV  OCK   CCI  NCJ   124.02  3.000
 QUV  NCJ   CCI  NAZ   113.25  3.000
 QUV  OCK   CCI  NAZ   122.73  3.000
 QUV  HNCJ  NCJ  CCU   116.16  3.000
 QUV  HNCJ  NCJ  CCI   115.98  3.000
 QUV  CCU   NCJ  CCI   127.09  3.000
 QUV  CCU   CCL  CCQ   118.97  3.000
 QUV  CCQ   CCL  CCM   118.17  3.000
 QUV  CCU   CCL  CCM   122.86  3.000
 QUV  HCM   CCM  CCN   118.15  3.000
 QUV  HCM   CCM  CCL   120.65  3.000
 QUV  CCN   CCM  CCL   121.18  3.000
 QUV  HCN   CCN  CCO   119.73  3.000
 QUV  HCN   CCN  CCM   119.78  3.000
 QUV  CCO   CCN  CCM   120.49  3.000
 QUV  HCO   CCO  CCP   120.36  3.000
 QUV  HCO   CCO  CCN   119.89  3.000
 QUV  CCP   CCO  CCN   119.75  3.000
 QUV  HCP   CCP  CCQ   118.47  3.000
 QUV  HCP   CCP  CCO   120.37  3.000
 QUV  CCQ   CCP  CCO   121.16  3.000
 QUV  CCR   CCQ  CCP   120.87  3.000
 QUV  CCR   CCQ  CCL   119.90  3.000
 QUV  CCP   CCQ  CCL   119.23  3.000
 QUV  HCR   CCR  CCS   120.91  3.000
 QUV  HCR   CCR  CCQ   119.37  3.000
 QUV  CCS   CCR  CCQ   119.71  3.000
 QUV  HCS   CCS  CCT   118.48  3.000
 QUV  HCS   CCS  CCR   120.27  3.000
 QUV  CCT   CCS  CCR   121.23  3.000
 QUV  HCT   CCT  CCU   120.41  3.000
 QUV  HCT   CCT  CCS   118.76  3.000
 QUV  CCU   CCT  CCS   120.82  3.000
 QUV  CCT   CCU  CCL   119.33  3.000
 QUV  CCT   CCU  NCJ   123.34  3.000
 QUV  CCL   CCU  NCJ   117.29  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
 QUV  CONST_01  CCO   CCN  CCM  CCL     0.00   0.0  0
 QUV  CONST_02  CCS   CCT  CCU  CCL     0.00   0.0  0
 QUV  CONST_03  CCO   CCP  CCQ  CCL     0.00   0.0  0
 QUV  CONST_04  CCS   CCR  CCQ  CCL     0.00   0.0  0
 QUV  CONST_05  CCT   CCU  CCL  CCM   180.00   0.0  0
 QUV  CONST_06  CCP   CCQ  CCL  CCM     0.00   0.0  0
 QUV  CONST_07  CCR   CCQ  CCL  CCM   180.00   0.0  0
 QUV  CONST_08  CCP   CCO  CCN  CCM     0.00   0.0  0
 QUV  CONST_09  CCU   CCL  CCM  CCN   180.00   0.0  0
 QUV  CONST_10  CCQ   CCL  CCM  CCN     0.00   0.0  0
 QUV  CONST_11  CCQ   CCP  CCO  CCN     0.00   0.0  0
 QUV  CONST_12  CCR   CCQ  CCP  CCO   180.00   0.0  0
 QUV  CONST_13  CCU   CCL  CCQ  CCP   180.00   0.0  0
 QUV  CONST_14  CCS   CCR  CCQ  CCP   180.00   0.0  0
 QUV  CONST_15  CCT   CCU  CCL  CCQ     0.00   0.0  0
 QUV  CONST_16  CCT   CCS  CCR  CCQ     0.00   0.0  0
 QUV  CONST_17  CCU   CCL  CCQ  CCR     0.00   0.0  0
 QUV  CONST_18  CCU   CCT  CCS  CCR     0.00   0.0  0
 QUV  CONST_19  CCM   CCL  CCU  NCJ     0.00   0.0  0
 QUV  CONST_20  CCQ   CCL  CCU  NCJ   180.00   0.0  0
 QUV  CONST_21  CCS   CCT  CCU  NCJ   180.00   0.0  0
 QUV  CONST_22  HCN   CCN  CCM  CCL   180.00   0.0  0
 QUV  CONST_23  HCT   CCT  CCU  CCL   180.00   0.0  0
 QUV  CONST_24  HCP   CCP  CCQ  CCL   180.00   0.0  0
 QUV  CONST_25  HCR   CCR  CCQ  CCL   180.00   0.0  0
 QUV  CONST_26  HCO   CCO  CCN  CCM   180.00   0.0  0
 QUV  CONST_27  HCM   CCM  CCN  CCO   180.00   0.0  0
 QUV  CONST_28  HCS   CCS  CCR  CCQ   180.00   0.0  0
 QUV  CONST_32  CCU   NCJ  CCI  OCK     0.00   0.0  0
 QUV  CONST_33  CCU   NCJ  CCI  NAZ   180.00   0.0  0
 QUV  CONST_34  CAB   CAA  N2   C2    180.00   0.0  0
 QUV  CONST_35  OAA   CAA  N2   C2      0.00   0.0  0
 QUV  CONST_36  OCK   CCI  NAZ  C6A     0.00   0.0  0
 QUV  CONST_37  NCJ   CCI  NAZ  C6A   180.00   0.0  0
 QUV  CONST_38  HN2   N2   CAA  OAA   180.00   0.0  0
 QUV  CONST_39  HNAZ  NAZ  CCI  OCK   180.00   0.0  0
 QUV  Var_01    CCI   NAZ  C6A  C5M   150.27  30.0  3
 QUV  Var_02    H1    C1   O1A  C1A    73.89  30.0  3
 QUV  Var_03    CAC   CAB  CAA  N2   -132.96  30.0  2
 QUV  Var_04    C7    C6   C5   C4   -179.48  30.0  1
 QUV  Var_05    C8    C7   C6   C5   -173.23  30.0  2
 QUV  Var_06    C9    C8   C7   C6   -178.90  30.0  1
 QUV  Var_07    C10   C9   C8   C7   -176.48  30.0  1
 QUV  Var_08    C11   C10  C9   C8   -179.53  30.0  1
 QUV  Var_09    C12   C11  C10  C9   -178.38  30.0  1
 QUV  Var_10    C13   C12  C11  C10  -179.86  30.0  1
 QUV  Var_11    C14   C13  C12  C11  -179.32  30.0  1
 QUV  Var_12    C15   C14  C13  C12  -179.96  30.0  1
 QUV  Var_13    C16   C15  C14  C13  -179.70  30.0  1
 QUV  Var_14    C17   C16  C15  C14  -179.97  30.0  1
 QUV  Var_15    C18   C17  C16  C15  -179.85  30.0  3
 QUV  Var_16    CAD   CAC  CAB  CAA  -168.14  30.0  3
 QUV  Var_17    CAE   CAD  CAC  CAB   176.97  30.0  2
 QUV  Var_18    CAF   CAE  CAD  CAC  -178.42  30.0  3
 QUV  Var_19    CAG   CAF  CAE  CAD  -173.93  30.0  2
 QUV  Var_20    CAH   CAG  CAF  CAE   177.91  30.0  3
 QUV  Var_21    CAI   CAH  CAG  CAF  -173.56  30.0  2
 QUV  Var_22    CAJ   CAI  CAH  CAG   177.79  30.0  3
 QUV  Var_23    CAK   CAJ  CAI  CAH  -177.24  30.0  3
 QUV  Var_24    CAL   CAK  CAJ  CAI   178.90  30.0  3
 QUV  Var_25    CAM   CAL  CAK  CAJ  -179.05  30.0  3
 QUV  Var_26    CAN   CAM  CAL  CAK   179.52  30.0  3
 QUV  Var_27    CAO   CAN  CAM  CAL  -179.76  30.0  3
 QUV  Var_28    CAP   CAO  CAN  CAM   179.85  30.0  3
 QUV  Var_29    CAQ   CAP  CAO  CAN   179.91  30.0  3
 QUV  Var_30    CAR   CAQ  CAP  CAO   179.97  30.0  3
 QUV  Var_31    CAS   CAR  CAQ  CAP   179.86  30.0  1
 QUV  Var_32    CAT   CAS  CAR  CAQ  -179.96  30.0  3
 QUV  Var_33    CAU   CAT  CAS  CAR   179.86  30.0  1
 QUV  Var_34    CAV   CAU  CAT  CAS  -179.89  30.0  1
 QUV  Var_35    CAW   CAV  CAU  CAT   179.93  30.0  1
 QUV  Var_36    CAX   CAW  CAV  CAU  -179.94  30.0  1
 QUV  Var_37    CAY   CAX  CAW  CAV  -180.00  30.0  1
 QUV  Var_38    CAZ   CAY  CAX  CAW  -179.95  30.0  1
 QUV  Var_39    H18   C18  C17  C16    60.17  30.0  3
 QUV  Var_40    HAZ   CAZ  CAY  CAX   -59.87  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
 QUV  chir_01  C2   C1   C3   N2   negativ
 QUV  chir_02  C3   O3   C2   C4   negativ
 QUV  chir_03  C4   O4   C3   C5   negativ
 QUV  chir_04  C1A  O1A  O6A  C2A  negativ
 QUV  chir_05  C2A  O2A  C1A  C3A  negativ
 QUV  chir_06  C3A  O3A  C2A  C4A  positiv
 QUV  chir_07  C4A  O4A  C3A  C5M  positiv
 QUV  chir_08  C5M  O6A  C4A  C6A  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
 QUV  plan-1  NCJ   0.020
 QUV  plan-1  CCL   0.020
 QUV  plan-1  CCM   0.020
 QUV  plan-1  CCN   0.020
 QUV  plan-1  CCO   0.020
 QUV  plan-1  CCP   0.020
 QUV  plan-1  CCQ   0.020
 QUV  plan-1  CCR   0.020
 QUV  plan-1  CCS   0.020
 QUV  plan-1  CCT   0.020
 QUV  plan-1  CCU   0.020
 QUV  plan-1  HCN   0.020
 QUV  plan-1  HCO   0.020
 QUV  plan-1  HCP   0.020
 QUV  plan-1  HCR   0.020
 QUV  plan-1  HCS   0.020
 QUV  plan-1  HCT   0.020
 QUV  plan-1  HCM   0.020
 QUV  plan-2  C6A   0.020
 QUV  plan-2  NAZ   0.020
 QUV  plan-2  CCI   0.020
 QUV  plan-2  NCJ   0.020
 QUV  plan-2  OCK   0.020
 QUV  plan-2  CCU   0.020
 QUV  plan-2  HNAZ  0.020
 QUV  plan-2  HNCJ  0.020
 QUV  plan-3  C2    0.020
 QUV  plan-3  N2    0.020
 QUV  plan-3  CAA   0.020
 QUV  plan-3  OAA   0.020
 QUV  plan-3  CAB   0.020
 QUV  plan-3  HN2   0.020

