# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  4 13:36:51 2021
#   Inital geometry file: a 251 line input string
#   Ligand name: 2,2'-{ethane-1,2-diylbis[oxyethane-2,1-diylcarbamoyl-4,1-phenyleneethyne-2,1-diyl(5-methyl-1-benzofuran-2,3-diyl)]}diacetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc2oc(C#Cc3ccc(cc3)C(=O)NCCOCCOCCNC(=O)c4ccc(cc4)C#Cc5oc6ccc(C)cc6c5CC(O)=O)c(CC(O)=O)c2c1
#
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
 QZV  QZV  '2,2'-{ethane-1,2-diylbis[oxyethane-2,1-diylcarbamoyl-4,1-phenyleneethyne-2,1-diyl(5-methyl-1-benzofuran-2,3-diyl)]}diacetic acid'  ligand  98  58  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_QZV
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
 QZV  C10   C  CR16  0  -0.277  -0.2000  20.4603  -12.1842
 QZV  C13   C  C     0   0.531   0.7847  23.5035  -14.1626
 QZV  C15   C  CH2   0  -0.330   1.8183  24.8725  -15.9227
 QZV  C21   C  CH2   0  -0.151   0.8230  20.5026  -19.7485
 QZV  C22   C  CH2   0  -0.338   0.1343  20.2335  -21.0706
 QZV  C24   C  C     0   0.482  -0.7163  22.0719  -22.5641
 QZV  C26   C  CR16  0  -0.246   1.7759  22.3825  -22.7799
 QZV  C28   C  CR6   0  -0.121   2.8588  22.1983  -24.9236
 QZV  C02   C  C     0   0.559   4.2722  16.9347   -7.7015
 QZV  C05   C  CR5   0   0.033   2.2964  16.0249   -8.9230
 QZV  C06   C  CR5   0   0.209   1.2219  16.6184   -9.5098
 QZV  C07   C  CSP   0   0.069   1.1410  17.7696  -10.3074
 QZV  C08   C  CSP   0   0.132   1.0941  18.7646  -10.9911
 QZV  C09   C  CR6   0  -0.120   1.0352  19.9376  -11.7867
 QZV  C11   C  CR16  0  -0.262  -0.2526  21.6122  -12.9447
 QZV  C12   C  CR6   0  -0.039   0.9169  22.2545  -13.3470
 QZV  C16   C  CH2   0  -0.158   1.3828  24.4427  -17.3107
 QZV  C18   C  CH2   0  -0.196  -0.2688  23.0070  -18.2242
 QZV  C19   C  CH2   0  -0.199   0.1436  21.6115  -17.7596
 QZV  C25   C  CR6   0  -0.072   0.5490  22.0756  -23.3617
 QZV  C27   C  CR16  0  -0.276   2.9224  22.4510  -23.5503
 QZV  C29   C  CSP   0   0.132   4.0375  22.2386  -25.7126
 QZV  C30   C  CSP   0   0.068   5.0449  22.2645  -26.3790
 QZV  C31   C  CR5   0   0.210   6.2044  22.2738  -27.1686
 QZV  C32   C  CR5   0   0.026   6.3881  21.9402  -28.4746
 QZV  C33   C  CH2   0  -0.720   5.3657  21.4435  -29.4293
 QZV  C34   C  C     0   0.558   5.0293  22.3859  -30.5630
 QZV  C37   C  CR56  0   0.094   7.7834  22.1393  -28.7273
 QZV  C38   C  CR16  0  -0.423   8.6101  21.9777  -29.8415
 QZV  C39   C  CR6   0   0.097   9.9595  22.2664  -29.7246
 QZV  C40   C  CH3   0  -0.723  10.8892  22.1130  -30.8942
 QZV  C41   C  CR16  0  -0.302  10.4668  22.7184  -28.4903
 QZV  C42   C  CR16  0  -0.331   9.6688  22.8885  -27.3730
 QZV  C43   C  CR56  0   0.329   8.3261  22.5890  -27.5257
 QZV  C45   C  CR16  0  -0.291   1.6240  21.9022  -25.5102
 QZV  C46   C  CR16  0  -0.257   0.4798  21.8585  -24.7353
 QZV  C49   C  CR16  0  -0.281   2.1467  21.7335  -12.9486
 QZV  C50   C  CR16  0  -0.288   2.2095  20.5893  -12.1733
 QZV  C52   C  CR56  0   0.328   0.4012  14.8907   -8.4776
 QZV  C53   C  CR16  0  -0.331  -0.4576  13.9280   -7.9762
 QZV  C54   C  CR16  0  -0.304   0.1182  12.9326   -7.2070
 QZV  C55   C  CR6   0   0.096   1.5001  12.8856   -6.9376
 QZV  C56   C  CH3   0  -0.722   2.0571  11.7617   -6.1115
 QZV  C57   C  CR16  0  -0.420   2.3291  13.8689   -7.4511
 QZV  C58   C  CR56  0   0.097   1.7737  14.8822   -8.2361
 QZV  N14   N  NH1   0  -0.639   1.8109  23.7732  -14.9861
 QZV  N23   N  NH1   0  -0.604  -0.7565  21.3085  -21.4579
 QZV  O01   O  OH1   0  -0.591   5.5510  17.2664   -7.8175
 QZV  O03   O  O     0  -0.429   3.6502  17.0110   -6.6743
 QZV  O17   O  O2    0  -0.481   0.0552  23.9783  -17.2596
 QZV  O20   O  O2    0  -0.493  -0.1534  20.6451  -18.7408
 QZV  O35   O  O     0  -0.446   4.4978  22.0280  -31.5833
 QZV  O36   O  OH1   0  -0.579   5.3529  23.6418  -30.3016
 QZV  O44   O  O     0  -0.461   7.3683  22.6704  -26.5770
 QZV  O47   O  O     0  -0.478  -1.6608  22.7631  -22.9200
 QZV  O48   O  O     0  -0.483  -0.2048  24.2122  -14.0526
 QZV  O51   O  O     0  -0.461   0.0641  15.9463   -9.2499
 QZV  H101  H  HCR6  0   0.270  -1.1147  19.9630  -11.8909
 QZV  H151  H  HCH2  0   0.263   2.8298  25.2767  -15.9841
 QZV  H152  H  HCH2  0   0.256   1.1749  25.6658  -15.5450
 QZV  H211  H  HCH2  0   0.230   1.4970  19.6677  -19.5210
 QZV  H212  H  HCH2  0   0.206   1.4468  21.4003  -19.8349
 QZV  H222  H  HCH2  0   0.271  -0.4440  19.3087  -21.0044
 QZV  H221  H  HCH2  0   0.267   0.8868  20.0750  -21.8410
 QZV  H261  H  HCR6  0   0.269   1.8454  22.5878  -21.7195
 QZV  H042  H  HCH2  0   0.312   4.3389  15.6366   -9.3847
 QZV  H041  H  HCH2  0   0.309   3.8224  17.2616   -9.7524
 QZV  H111  H  HCR6  0   0.269  -1.2146  22.0127  -13.2341
 QZV  H161  H  HCH2  0   0.207   2.0685  23.6672  -17.6752
 QZV  H162  H  HCH2  0   0.224   1.4752  25.2939  -17.9976
 QZV  H182  H  HCH2  0   0.201   0.1833  23.2401  -19.1980
 QZV  H181  H  HCH2  0   0.237  -1.3520  23.0365  -18.3645
 QZV  H192  H  HCH2  0   0.235  -0.4192  21.3466  -16.8616
 QZV  H191  H  HCH2  0   0.209   1.2068  21.5906  -17.4869
 QZV  H271  H  HCR6  0   0.272   3.8694  22.6974  -23.0898
 QZV  H331  H  HCH2  0   0.309   4.4270  21.2347  -28.9062
 QZV  H332  H  HCH2  0   0.307   5.6789  20.4945  -29.8699
 QZV  H381  H  HCR6  0   0.250   8.2063  21.6223  -30.7824
 QZV  H401  H  HCH3  0   0.248  11.2431  23.0833  -31.2469
 QZV  H402  H  HCH3  0   0.246  11.7700  21.5289  -30.6250
 QZV  H403  H  HCH3  0   0.245  10.4008  21.6154  -31.7307
 QZV  H411  H  HCR6  0   0.257  11.5249  22.9367  -28.4107
 QZV  H421  H  HCR6  0   0.273  10.0776  23.2337  -26.4328
 QZV  H451  H  HCR6  0   0.269   1.5644  21.7130  -26.5735
 QZV  H461  H  HCR6  0   0.273  -0.4701  21.6353  -25.2031
 QZV  H491  H  HCR6  0   0.270   3.0744  22.2244  -13.2139
 QZV  H501  H  HCR6  0   0.270   3.1699  20.2006  -11.8631
 QZV  H531  H  HCR6  0   0.272  -1.5214  13.9491   -8.1718
 QZV  H541  H  HCR6  0   0.257  -0.5193  12.1603   -6.7937
 QZV  H562  H  HCH3  0   0.248   2.0812  10.8303   -6.6806
 QZV  H561  H  HCH3  0   0.245   3.0743  11.9730   -5.7846
 QZV  H563  H  HCH3  0   0.245   1.4514  11.5788   -5.2236
 QZV  H571  H  HCR6  0   0.250   3.3929  13.8480   -7.2473
 QZV  H141  H  HNH1  0   0.406   2.5432  23.0895  -15.0880
 QZV  H231  H  HNH1  0   0.397  -1.6189  21.3671  -20.9349
 QZV  H1    H  HOH1  0   0.484   5.8962  17.5715   -6.9650
 QZV  H2    H  HOH1  0   0.484   5.0983  24.2119  -31.0434
 QZV  C04   C  CH2   0  -0.737   3.7121  16.4567   -9.0200

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
 QZV  C40  C39   single    1.502  0.020  1.502
 QZV  C39  C38   aromatic  1.385  0.020  1.385
 QZV  C39  C41   aromatic  1.409  0.020  1.409
 QZV  C38  C37   aromatic  1.397  0.020  1.397
 QZV  O35  C34   double    1.205  0.020  1.205
 QZV  C41  C42   aromatic  1.384  0.020  1.384
 QZV  C37  C32   aromatic  1.432  0.020  1.432
 QZV  C37  C43   aromatic  1.393  0.020  1.393
 QZV  C33  C34   single    1.512  0.020  1.512
 QZV  C33  C32   single    1.484  0.020  1.484
 QZV  C34  O36   single    1.323  0.020  1.323
 QZV  C42  C43   aromatic  1.384  0.020  1.384
 QZV  C32  C31   aromatic  1.360  0.020  1.360
 QZV  C43  O44   aromatic  1.351  0.020  1.351
 QZV  C31  O44   aromatic  1.365  0.020  1.365
 QZV  C31  C30   single    1.403  0.020  1.403
 QZV  C30  C29   triple    1.208  0.020  1.208
 QZV  C29  C28   single    1.419  0.020  1.419
 QZV  C28  C45   aromatic  1.399  0.020  1.399
 QZV  C28  C27   aromatic  1.398  0.020  1.398
 QZV  C45  C46   aromatic  1.383  0.020  1.383
 QZV  C27  C26   aromatic  1.383  0.020  1.383
 QZV  C46  C25   aromatic  1.392  0.020  1.392
 QZV  C26  C25   aromatic  1.392  0.020  1.392
 QZV  C25  C24   single    1.496  0.020  1.496
 QZV  C24  O47   double    1.223  0.020  1.223
 QZV  C24  N23   single    1.345  0.020  1.345
 QZV  N23  C22   single    1.449  0.020  1.449
 QZV  C22  C21   single    1.515  0.020  1.515
 QZV  C21  O20   single    1.410  0.020  1.410
 QZV  O20  C19   single    1.409  0.020  1.409
 QZV  C19  C18   single    1.527  0.020  1.527
 QZV  C18  O17   single    1.407  0.020  1.407
 QZV  O17  C16   single    1.407  0.020  1.407
 QZV  C16  C15   single    1.517  0.020  1.517
 QZV  O48  C13   double    1.222  0.020  1.222
 QZV  C15  N14   single    1.444  0.020  1.444
 QZV  C13  N14   single    1.343  0.020  1.343
 QZV  C13  C12   single    1.498  0.020  1.498
 QZV  C11  C12   aromatic  1.394  0.020  1.394
 QZV  C11  C10   aromatic  1.381  0.020  1.381
 QZV  C12  C49   aromatic  1.394  0.020  1.394
 QZV  C10  C09   aromatic  1.399  0.020  1.399
 QZV  C49  C50   aromatic  1.384  0.020  1.384
 QZV  C09  C50   aromatic  1.398  0.020  1.398
 QZV  C09  C08   single    1.419  0.020  1.419
 QZV  C08  C07   triple    1.208  0.020  1.208
 QZV  C07  C06   single    1.403  0.020  1.403
 QZV  O51  C06   aromatic  1.364  0.020  1.364
 QZV  O51  C52   aromatic  1.351  0.020  1.351
 QZV  C06  C05   aromatic  1.361  0.020  1.361
 QZV  O03  C02   double    1.203  0.020  1.203
 QZV  C52  C53   aromatic  1.384  0.020  1.384
 QZV  C52  C58   aromatic  1.394  0.020  1.394
 QZV  C53  C54   aromatic  1.384  0.020  1.384
 QZV  C05  C04   single    1.483  0.020  1.483
 QZV  C05  C58   aromatic  1.432  0.020  1.432
 QZV  C02  C04   single    1.510  0.020  1.510
 QZV  C02  O01   single    1.326  0.020  1.326
 QZV  C58  C57   aromatic  1.397  0.020  1.397
 QZV  C54  C55   aromatic  1.409  0.020  1.409
 QZV  C57  C55   aromatic  1.385  0.020  1.385
 QZV  C55  C56   single    1.502  0.020  1.502
 QZV  C10  H101  single    0.930  0.020  1.080
 QZV  C15  H151  single    0.970  0.020  1.090
 QZV  C15  H152  single    0.970  0.020  1.090
 QZV  C21  H211  single    0.970  0.020  1.090
 QZV  C21  H212  single    0.970  0.020  1.090
 QZV  C22  H222  single    0.970  0.020  1.090
 QZV  C22  H221  single    0.970  0.020  1.090
 QZV  C26  H261  single    0.930  0.020  1.080
 QZV  C04  H042  single    0.970  0.020  1.090
 QZV  C04  H041  single    0.970  0.020  1.090
 QZV  C11  H111  single    0.930  0.020  1.080
 QZV  C16  H161  single    0.970  0.020  1.090
 QZV  C16  H162  single    0.970  0.020  1.090
 QZV  C18  H182  single    0.970  0.020  1.090
 QZV  C18  H181  single    0.970  0.020  1.090
 QZV  C19  H192  single    0.970  0.020  1.090
 QZV  C19  H191  single    0.970  0.020  1.090
 QZV  C27  H271  single    0.930  0.020  1.080
 QZV  C33  H331  single    0.970  0.020  1.090
 QZV  C33  H332  single    0.970  0.020  1.090
 QZV  C38  H381  single    0.930  0.020  1.080
 QZV  C40  H401  single    0.970  0.020  1.090
 QZV  C40  H402  single    0.970  0.020  1.090
 QZV  C40  H403  single    0.970  0.020  1.090
 QZV  C41  H411  single    0.930  0.020  1.080
 QZV  C42  H421  single    0.930  0.020  1.080
 QZV  C45  H451  single    0.930  0.020  1.080
 QZV  C46  H461  single    0.930  0.020  1.080
 QZV  C49  H491  single    0.930  0.020  1.080
 QZV  C50  H501  single    0.930  0.020  1.080
 QZV  C53  H531  single    0.930  0.020  1.080
 QZV  C54  H541  single    0.930  0.020  1.080
 QZV  C56  H562  single    0.970  0.020  1.090
 QZV  C56  H561  single    0.970  0.020  1.090
 QZV  C56  H563  single    0.970  0.020  1.090
 QZV  C57  H571  single    0.930  0.020  1.080
 QZV  N14  H141  single    0.860  0.020  1.020
 QZV  N23  H231  single    0.860  0.020  1.020
 QZV  O01  H1    single    0.850  0.020  0.980
 QZV  O36  H2    single    0.850  0.020  0.980

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
 QZV  H101  C10  C11   120.03  3.000
 QZV  H101  C10  C09   119.86  3.000
 QZV  C11   C10  C09   120.11  3.000
 QZV  O48   C13  N14   123.87  3.000
 QZV  N14   C13  C12   115.72  3.000
 QZV  O48   C13  C12   120.41  3.000
 QZV  H152  C15  H151  107.30  3.000
 QZV  H152  C15  N14   109.06  3.000
 QZV  H151  C15  N14   108.86  3.000
 QZV  H152  C15  C16   110.74  3.000
 QZV  H151  C15  C16   108.64  3.000
 QZV  N14   C15  C16   112.11  3.000
 QZV  H212  C21  H211  106.85  3.000
 QZV  H212  C21  O20   111.56  3.000
 QZV  H211  C21  O20   110.74  3.000
 QZV  H212  C21  C22   109.59  3.000
 QZV  H211  C21  C22   108.98  3.000
 QZV  O20   C21  C22   109.08  3.000
 QZV  H221  C22  H222  106.59  3.000
 QZV  H221  C22  N23   110.11  3.000
 QZV  H222  C22  N23   108.58  3.000
 QZV  H221  C22  C21   109.23  3.000
 QZV  H222  C22  C21   109.76  3.000
 QZV  N23   C22  C21   112.39  3.000
 QZV  O47   C24  N23   122.48  3.000
 QZV  N23   C24  C25   117.74  3.000
 QZV  O47   C24  C25   119.78  3.000
 QZV  H261  C26  C27   118.90  3.000
 QZV  H261  C26  C25   120.51  3.000
 QZV  C27   C26  C25   120.58  3.000
 QZV  C45   C28  C29   120.41  3.000
 QZV  C45   C28  C27   119.37  3.000
 QZV  C29   C28  C27   120.22  3.000
 QZV  O03   C02  O01   123.87  3.000
 QZV  O01   C02  C04   111.13  3.000
 QZV  O03   C02  C04   125.00  3.000
 QZV  C58   C05  C06   105.47  3.000
 QZV  C58   C05  C04   127.74  3.000
 QZV  C06   C05  C04   126.77  3.000
 QZV  O51   C06  C07   117.63  3.000
 QZV  O51   C06  C05   111.92  3.000
 QZV  C07   C06  C05   130.45  3.000
 QZV  C08   C07  C06   180.00  3.000
 QZV  C09   C08  C07   180.00  3.000
 QZV  C50   C09  C08   120.39  3.000
 QZV  C08   C09  C10   120.33  3.000
 QZV  C50   C09  C10   119.28  3.000
 QZV  H111  C11  C12   119.91  3.000
 QZV  H111  C11  C10   119.34  3.000
 QZV  C12   C11  C10   120.75  3.000
 QZV  C49   C12  C11   119.06  3.000
 QZV  C49   C12  C13   123.05  3.000
 QZV  C11   C12  C13   117.87  3.000
 QZV  H162  C16  H161  106.71  3.000
 QZV  H162  C16  O17   110.98  3.000
 QZV  H161  C16  O17   111.61  3.000
 QZV  H162  C16  C15   109.20  3.000
 QZV  H161  C16  C15   108.95  3.000
 QZV  O17   C16  C15   109.34  3.000
 QZV  H181  C18  H182  106.76  3.000
 QZV  H181  C18  O17   107.32  3.000
 QZV  H182  C18  O17   111.50  3.000
 QZV  H181  C18  C19   109.36  3.000
 QZV  H182  C18  C19   110.63  3.000
 QZV  O17   C18  C19   111.10  3.000
 QZV  H191  C19  H192  106.87  3.000
 QZV  H191  C19  O20   111.35  3.000
 QZV  H192  C19  O20   107.31  3.000
 QZV  H191  C19  C18   110.76  3.000
 QZV  H192  C19  C18   109.42  3.000
 QZV  O20   C19  C18   110.97  3.000
 QZV  C46   C25  C26   119.37  3.000
 QZV  C26   C25  C24   121.55  3.000
 QZV  C46   C25  C24   118.93  3.000
 QZV  H271  C27  C28   119.95  3.000
 QZV  H271  C27  C26   120.00  3.000
 QZV  C28   C27  C26   120.04  3.000
 QZV  C30   C29  C28   180.00  3.000
 QZV  C31   C30  C29   180.00  3.000
 QZV  O44   C31  C32   111.86  3.000
 QZV  O44   C31  C30   117.57  3.000
 QZV  C32   C31  C30   130.57  3.000
 QZV  C37   C32  C33   127.17  3.000
 QZV  C33   C32  C31   127.33  3.000
 QZV  C37   C32  C31   105.48  3.000
 QZV  H332  C33  H331  105.83  3.000
 QZV  H332  C33  C34   107.63  3.000
 QZV  H331  C33  C34   106.64  3.000
 QZV  H332  C33  C32   110.65  3.000
 QZV  H331  C33  C32   110.31  3.000
 QZV  C34   C33  C32   115.27  3.000
 QZV  O36   C34  O35   123.86  3.000
 QZV  O36   C34  C33   112.90  3.000
 QZV  O35   C34  C33   123.23  3.000
 QZV  C43   C37  C38   119.66  3.000
 QZV  C43   C37  C32   105.80  3.000
 QZV  C38   C37  C32   134.54  3.000
 QZV  H381  C38  C39   120.31  3.000
 QZV  H381  C38  C37   120.66  3.000
 QZV  C39   C38  C37   119.03  3.000
 QZV  C41   C39  C40   119.48  3.000
 QZV  C41   C39  C38   119.45  3.000
 QZV  C40   C39  C38   121.07  3.000
 QZV  H403  C40  H402  107.89  3.000
 QZV  H403  C40  H401  107.66  3.000
 QZV  H402  C40  H401  107.10  3.000
 QZV  H403  C40  C39   111.55  3.000
 QZV  H402  C40  C39   111.24  3.000
 QZV  H401  C40  C39   111.19  3.000
 QZV  H411  C41  C42   118.63  3.000
 QZV  H411  C41  C39   118.73  3.000
 QZV  C42   C41  C39   122.63  3.000
 QZV  H421  C42  C43   122.11  3.000
 QZV  H421  C42  C41   121.55  3.000
 QZV  C43   C42  C41   116.34  3.000
 QZV  O44   C43  C42   126.68  3.000
 QZV  O44   C43  C37   110.43  3.000
 QZV  C42   C43  C37   122.89  3.000
 QZV  H451  C45  C46   119.99  3.000
 QZV  H451  C45  C28   119.86  3.000
 QZV  C46   C45  C28   120.15  3.000
 QZV  H461  C46  C45   119.39  3.000
 QZV  H461  C46  C25   120.14  3.000
 QZV  C45   C46  C25   120.46  3.000
 QZV  H491  C49  C50   118.26  3.000
 QZV  H491  C49  C12   121.10  3.000
 QZV  C50   C49  C12   120.62  3.000
 QZV  H501  C50  C49   119.89  3.000
 QZV  H501  C50  C09   119.95  3.000
 QZV  C49   C50  C09   120.17  3.000
 QZV  O51   C52  C58   110.46  3.000
 QZV  C58   C52  C53   122.96  3.000
 QZV  O51   C52  C53   126.57  3.000
 QZV  H531  C53  C54   121.59  3.000
 QZV  H531  C53  C52   122.08  3.000
 QZV  C54   C53  C52   116.33  3.000
 QZV  H541  C54  C55   118.72  3.000
 QZV  H541  C54  C53   118.69  3.000
 QZV  C55   C54  C53   122.59  3.000
 QZV  C57   C55  C56   120.88  3.000
 QZV  C56   C55  C54   119.60  3.000
 QZV  C57   C55  C54   119.51  3.000
 QZV  H563  C56  H561  107.88  3.000
 QZV  H563  C56  H562  107.08  3.000
 QZV  H561  C56  H562  107.53  3.000
 QZV  H563  C56  C55   111.56  3.000
 QZV  H561  C56  C55   111.49  3.000
 QZV  H562  C56  C55   111.09  3.000
 QZV  H571  C57  C58   120.67  3.000
 QZV  H571  C57  C55   120.29  3.000
 QZV  C58   C57  C55   119.04  3.000
 QZV  C57   C58  C52   119.56  3.000
 QZV  C57   C58  C05   134.69  3.000
 QZV  C52   C58  C05   105.75  3.000
 QZV  H141  N14  C15   116.58  3.000
 QZV  H141  N14  C13   118.77  3.000
 QZV  C15   N14  C13   123.67  3.000
 QZV  H231  N23  C24   114.74  3.000
 QZV  H231  N23  C22   115.44  3.000
 QZV  C24   N23  C22   128.52  3.000
 QZV  H1    O01  C02   110.20  3.000
 QZV  C18   O17  C16   114.85  3.000
 QZV  C19   O20  C21   114.90  3.000
 QZV  H2    O36  C34   110.05  3.000
 QZV  C43   O44  C31   106.43  3.000
 QZV  C52   O51  C06   106.40  3.000
 QZV  H041  C04  H042  105.69  3.000
 QZV  H041  C04  C05   110.75  3.000
 QZV  H042  C04  C05   110.50  3.000
 QZV  H041  C04  C02   108.32  3.000
 QZV  H042  C04  C02   108.39  3.000
 QZV  C05   C04  C02   112.90  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
 QZV  CONST_01  C49   C12  C11  C10     0.00   0.0  0
 QZV  CONST_02  C49   C50  C09  C10     0.00   0.0  0
 QZV  CONST_03  C45   C28  C27  C26     0.00   0.0  0
 QZV  CONST_04  C45   C46  C25  C26     0.00   0.0  0
 QZV  CONST_05  C25   C46  C45  C28     0.00   0.0  0
 QZV  CONST_06  C25   C26  C27  C28     0.00   0.0  0
 QZV  CONST_07  C52   O51  C06  C05     0.00   0.0  0
 QZV  CONST_08  O51   C52  C58  C05     0.00   0.0  0
 QZV  CONST_09  C53   C52  C58  C05   180.00   0.0  0
 QZV  CONST_10  C55   C57  C58  C05   180.00   0.0  0
 QZV  CONST_11  C53   C52  O51  C06   180.00   0.0  0
 QZV  CONST_12  C58   C52  O51  C06     0.00   0.0  0
 QZV  CONST_13  C52   C58  C05  C06     0.00   0.0  0
 QZV  CONST_14  C57   C58  C05  C06   180.00   0.0  0
 QZV  CONST_15  C12   C11  C10  C09     0.00   0.0  0
 QZV  CONST_16  C12   C49  C50  C09     0.00   0.0  0
 QZV  CONST_17  C50   C49  C12  C11     0.00   0.0  0
 QZV  CONST_18  C50   C09  C10  C11     0.00   0.0  0
 QZV  CONST_19  C46   C45  C28  C27     0.00   0.0  0
 QZV  CONST_20  C46   C25  C26  C27     0.00   0.0  0
 QZV  CONST_21  C38   C37  C32  C31   180.00   0.0  0
 QZV  CONST_22  C43   C37  C32  C31     0.00   0.0  0
 QZV  CONST_23  C37   C43  O44  C31     0.00   0.0  0
 QZV  CONST_24  C42   C43  O44  C31   180.00   0.0  0
 QZV  CONST_25  C39   C38  C37  C32   180.00   0.0  0
 QZV  CONST_26  C42   C43  C37  C32   180.00   0.0  0
 QZV  CONST_27  O44   C43  C37  C32     0.00   0.0  0
 QZV  CONST_28  C43   O44  C31  C32     0.00   0.0  0
 QZV  CONST_29  C41   C39  C38  C37     0.00   0.0  0
 QZV  CONST_30  O44   C31  C32  C37     0.00   0.0  0
 QZV  CONST_31  C41   C42  C43  C37     0.00   0.0  0
 QZV  CONST_32  C42   C41  C39  C38     0.00   0.0  0
 QZV  CONST_33  C42   C43  C37  C38     0.00   0.0  0
 QZV  CONST_34  O44   C43  C37  C38   180.00   0.0  0
 QZV  CONST_35  C43   C37  C38  C39     0.00   0.0  0
 QZV  CONST_36  C43   C42  C41  C39     0.00   0.0  0
 QZV  CONST_37  O44   C43  C42  C41   180.00   0.0  0
 QZV  CONST_38  C55   C54  C53  C52     0.00   0.0  0
 QZV  CONST_39  C55   C57  C58  C52     0.00   0.0  0
 QZV  CONST_40  C57   C58  C52  C53     0.00   0.0  0
 QZV  CONST_41  C57   C55  C54  C53     0.00   0.0  0
 QZV  CONST_42  O51   C52  C53  C54   180.00   0.0  0
 QZV  CONST_43  C58   C52  C53  C54     0.00   0.0  0
 QZV  CONST_44  C58   C57  C55  C54     0.00   0.0  0
 QZV  CONST_45  O51   C52  C58  C57   180.00   0.0  0
 QZV  CONST_46  O51   C06  C05  C58     0.00   0.0  0
 QZV  CONST_47  C13   C12  C11  C10   180.00   0.0  0
 QZV  CONST_48  C50   C49  C12  C13   180.00   0.0  0
 QZV  CONST_49  C45   C46  C25  C24   180.00   0.0  0
 QZV  CONST_50  C27   C26  C25  C24   180.00   0.0  0
 QZV  CONST_51  C29   C28  C27  C26   180.00   0.0  0
 QZV  CONST_52  O51   C06  C05  C04   180.00   0.0  0
 QZV  CONST_53  C52   C58  C05  C04   180.00   0.0  0
 QZV  CONST_54  C57   C58  C05  C04     0.00   0.0  0
 QZV  CONST_55  C52   O51  C06  C07   180.00   0.0  0
 QZV  CONST_56  C58   C05  C06  C07   180.00   0.0  0
 QZV  CONST_57  C11   C10  C09  C08   180.00   0.0  0
 QZV  CONST_58  C49   C50  C09  C08   180.00   0.0  0
 QZV  CONST_59  C46   C45  C28  C29   180.00   0.0  0
 QZV  CONST_60  C37   C32  C31  C30   180.00   0.0  0
 QZV  CONST_61  C43   O44  C31  C30   180.00   0.0  0
 QZV  CONST_62  C38   C37  C32  C33     0.00   0.0  0
 QZV  CONST_63  C43   C37  C32  C33   180.00   0.0  0
 QZV  CONST_64  O44   C31  C32  C33   180.00   0.0  0
 QZV  CONST_65  C40   C39  C38  C37   180.00   0.0  0
 QZV  CONST_66  C42   C41  C39  C40   180.00   0.0  0
 QZV  CONST_67  C56   C55  C54  C53   180.00   0.0  0
 QZV  CONST_68  C58   C57  C55  C56   180.00   0.0  0
 QZV  CONST_69  H501  C50  C09  C10   180.00   0.0  0
 QZV  CONST_70  H461  C46  C25  C26   180.00   0.0  0
 QZV  CONST_71  H261  C26  C27  C28   180.00   0.0  0
 QZV  CONST_72  H571  C57  C58  C05     0.00   0.0  0
 QZV  CONST_73  H111  C11  C10  C09   180.00   0.0  0
 QZV  CONST_74  H491  C49  C50  C09   180.00   0.0  0
 QZV  CONST_75  H101  C10  C11  C12   180.00   0.0  0
 QZV  CONST_76  H451  C45  C46  C25   180.00   0.0  0
 QZV  CONST_77  H271  C27  C26  C25   180.00   0.0  0
 QZV  CONST_78  H381  C38  C37  C32     0.00   0.0  0
 QZV  CONST_79  H421  C42  C43  C37   180.00   0.0  0
 QZV  CONST_80  H411  C41  C39  C38   180.00   0.0  0
 QZV  CONST_81  H541  C54  C53  C52   180.00   0.0  0
 QZV  CONST_82  H531  C53  C54  C55   180.00   0.0  0
 QZV  CONST_83  C12   C13  N14  C15   180.00   0.0  0
 QZV  CONST_85  H141  N14  C13  C12     0.00   0.0  0
 QZV  CONST_86  H231  N23  C24  C25   180.00   0.0  0
 QZV  CONST_87  O48   C13  N14  C15     0.00   0.0  0
 QZV  CONST_89  H1    O01  C02  C04   180.00   0.0  0
 QZV  CONST_90  H2    O36  C34  C33   180.00   0.0  0
 QZV  Var_01    O47   C24  C25  C26   124.38  30.0  2
 QZV  Var_02    C06   C05  C04  C02   113.86  30.0  2
 QZV  Var_03    O48   C13  C12  C11    27.74  30.0  2
 QZV  Var_04    C34   C33  C32  C31   112.74  30.0  2
 QZV  Var_05    H401  C40  C39  C38   111.10  30.0  2
 QZV  Var_06    H562  C56  C55  C54    73.73  30.0  2
 QZV  Var_07    O03   C02  C04  C05    -2.33  30.0  2
 QZV  Var_08    O35   C34  C33  C32   160.70  30.0  3
 QZV  Var_09    C16   C15  N14  C13   -95.67  30.0  2
 QZV  Var_10    C24   N23  C22  C21   120.42  30.0  2
 QZV  Var_11    C18   C19  O20  C21    83.98  30.0  3
 QZV  Var_12    C19   C18  O17  C16    83.65  30.0  2
 QZV  Var_13    O17   C16  C15  N14    62.47  30.0  1
 QZV  Var_14    O20   C21  C22  N23    60.21  30.0  3
 QZV  Var_15    O20   C19  C18  O17  -178.61  30.0  2
 QZV  Var_16    H161  C16  O17  C18   -30.55  30.0  3
 QZV  Var_17    H211  C21  O20  C19    96.71  30.0  1

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
 QZV  plan-1  C24   0.020
 QZV  plan-1  C26   0.020
 QZV  plan-1  C28   0.020
 QZV  plan-1  C25   0.020
 QZV  plan-1  C27   0.020
 QZV  plan-1  C29   0.020
 QZV  plan-1  C30   0.020
 QZV  plan-1  C45   0.020
 QZV  plan-1  C46   0.020
 QZV  plan-1  H261  0.020
 QZV  plan-1  H271  0.020
 QZV  plan-1  H451  0.020
 QZV  plan-1  H461  0.020
 QZV  plan-2  C33   0.020
 QZV  plan-2  C34   0.020
 QZV  plan-2  O35   0.020
 QZV  plan-2  O36   0.020
 QZV  plan-2  H2    0.020
 QZV  plan-3  C10   0.020
 QZV  plan-3  C13   0.020
 QZV  plan-3  C07   0.020
 QZV  plan-3  C08   0.020
 QZV  plan-3  C09   0.020
 QZV  plan-3  C11   0.020
 QZV  plan-3  C12   0.020
 QZV  plan-3  C49   0.020
 QZV  plan-3  C50   0.020
 QZV  plan-3  H101  0.020
 QZV  plan-3  H111  0.020
 QZV  plan-3  H491  0.020
 QZV  plan-3  H501  0.020
 QZV  plan-4  C29   0.020
 QZV  plan-4  C30   0.020
 QZV  plan-4  C31   0.020
 QZV  plan-4  C32   0.020
 QZV  plan-4  C33   0.020
 QZV  plan-4  C37   0.020
 QZV  plan-4  C38   0.020
 QZV  plan-4  C39   0.020
 QZV  plan-4  C40   0.020
 QZV  plan-4  C41   0.020
 QZV  plan-4  C42   0.020
 QZV  plan-4  C43   0.020
 QZV  plan-4  O44   0.020
 QZV  plan-4  H381  0.020
 QZV  plan-4  H411  0.020
 QZV  plan-4  H421  0.020
 QZV  plan-5  C05   0.020
 QZV  plan-5  C06   0.020
 QZV  plan-5  C07   0.020
 QZV  plan-5  C08   0.020
 QZV  plan-5  C52   0.020
 QZV  plan-5  C53   0.020
 QZV  plan-5  C54   0.020
 QZV  plan-5  C55   0.020
 QZV  plan-5  C56   0.020
 QZV  plan-5  C57   0.020
 QZV  plan-5  C58   0.020
 QZV  plan-5  O51   0.020
 QZV  plan-5  H531  0.020
 QZV  plan-5  H541  0.020
 QZV  plan-5  H571  0.020
 QZV  plan-5  C04   0.020
 QZV  plan-6  C13   0.020
 QZV  plan-6  C15   0.020
 QZV  plan-6  C12   0.020
 QZV  plan-6  N14   0.020
 QZV  plan-6  O48   0.020
 QZV  plan-6  H141  0.020
 QZV  plan-7  C22   0.020
 QZV  plan-7  C24   0.020
 QZV  plan-7  C25   0.020
 QZV  plan-7  N23   0.020
 QZV  plan-7  O47   0.020
 QZV  plan-7  H231  0.020
 QZV  plan-8  C02   0.020
 QZV  plan-8  O01   0.020
 QZV  plan-8  O03   0.020
 QZV  plan-8  H1    0.020
 QZV  plan-8  C04   0.020

