# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 10:39:48 2022
#   Inital geometry file: a 184 line input string
#   Ligand name: 2-cycloheptyl-5-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-pyrazol-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4=NN(C5CCCCCC5)C(=O)C4(C)C
#
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
 QWT  QWT  "1-cycloheptyl-3-(4-methoxy-3-{4-[4-(1H-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy}phenyl)-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one"
  ligand  78  40  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QWT
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
 QWT  C1   C  CR5   0  -0.434  144.1038   8.7831  -4.1975
 QWT  C2   C  CH3   0  -0.638  145.4292   8.2163  -4.7131
 QWT  C3   C  CH3   0  -0.636  143.4005   7.8107  -3.2462
 QWT  C4   C  CR5   0   0.366  144.2182  10.1820  -3.6453
 QWT  C5   C  CR6   0   0.056  144.9996  10.6329  -2.4951
 QWT  C6   C  CR16  0  -0.353  145.7750   9.7729  -1.7339
 QWT  C7   C  CR16  0  -0.365  146.5246  10.2512  -0.6616
 QWT  C8   C  CR6   0   0.298  146.5158  11.5957  -0.3353
 QWT  C9   C  CH3   0  -0.437  148.0079  11.3167   1.4780
 QWT  C12  C  CH2   0  -0.491  145.7672  15.1507  -2.7294
 QWT  C13  C  CH2   0  -0.472  145.0260  16.2354  -3.5071
 QWT  C14  C  CH2   0  -0.177  143.7034  15.7531  -4.0726
 QWT  C16  C  CR16  0  -0.331  141.6092  17.6569  -6.3636
 QWT  C18  C  CR6   0   0.027  139.5383  16.5071  -6.8176
 QWT  C21  C  CR16  0  -0.369  141.1751  15.5224  -5.3306
 QWT  C22  C  CR16  0  -0.427  144.9844  11.9971  -2.1559
 QWT  C23  C  CH1   0  -0.052  142.1369  11.1454  -6.3183
 QWT  C24  C  CH2   0  -0.429  143.0127  11.4089  -7.5474
 QWT  C25  C  CH2   0  -0.442  142.2896  12.0217  -8.7479
 QWT  C26  C  CH2   0  -0.447  141.2082  13.0537  -8.4222
 QWT  C29  C  CH2   0  -0.451  140.7603  10.5431  -6.6222
 QWT  N    N  NR15  0  -0.511  137.7403  17.2579  -8.3821
 QWT  C    C  CR5   0   0.643  143.1887   9.0455  -5.3889
 QWT  O    O  O     0  -0.466  142.8042   8.2366  -6.2111
 QWT  C10  C  CR6   0   0.361  145.7274  12.4852  -1.1029
 QWT  C11  C  CH2   0  -0.204  145.0561  14.7509  -1.4435
 QWT  C15  C  CR6   0   0.398  142.0162  16.6194  -5.5183
 QWT  C17  C  CR16  0  -0.265  140.3898  17.5998  -7.0024
 QWT  C19  C  CR5   0   0.507  138.2467  16.4130  -7.4773
 QWT  C20  C  CR16  0  -0.260  139.9489  15.4806  -5.9726
 QWT  C27  C  CH2   0  -0.433  139.8401  12.4305  -8.1472
 QWT  C28  C  CH2   0  -0.443  139.7066  11.6257  -6.8592
 QWT  N1   N  N     0  -0.077  136.5428  16.8341  -8.7532
 QWT  N2   N  N     0  -0.140  136.3225  15.7651  -8.0981
 QWT  N3   N  N     0  -0.353  137.3451  15.4689  -7.3005
 QWT  N4   N  N     0  -0.265  143.5253  11.0190  -4.3261
 QWT  N5   N  NR5   0  -0.376  142.8881  10.3638  -5.3437
 QWT  O1   O  O2    0  -0.454  147.2019  12.1529   0.6726
 QWT  O2   O  O2    0  -0.474  145.7715  13.7715  -0.7073
 QWT  O3   O  O2    0  -0.463  143.2132  16.7666  -4.9401
 QWT  H1   H  HCH3  0   0.249  146.1093   7.9797  -3.8969
 QWT  H2   H  HCH3  0   0.249  145.2407   7.2954  -5.2651
 QWT  H3   H  HCH3  0   0.246  145.9326   8.9174  -5.3792
 QWT  H4   H  HCH3  0   0.250  144.0166   7.5869  -2.3772
 QWT  H5   H  HCH3  0   0.247  142.4503   8.2117  -2.8920
 QWT  H6   H  HCH3  0   0.249  143.2026   6.8725  -3.7651
 QWT  H7   H  HCR6  0   0.247  145.8232   8.7159  -1.9484
 QWT  H8   H  HCR6  0   0.285  147.1176   9.5483  -0.0926
 QWT  H9   H  HCH3  0   0.260  148.4583  11.9567   2.2324
 QWT  H10  H  HCH3  0   0.230  147.4199  10.5423   1.9774
 QWT  H11  H  HCH3  0   0.230  148.8031  10.8380   0.9004
 QWT  H12  H  HCH2  0   0.243  145.9151  14.2835  -3.3780
 QWT  H13  H  HCH2  0   0.255  146.7626  15.5195  -2.4729
 QWT  H14  H  HCH2  0   0.251  145.6629  16.5619  -4.3321
 QWT  H15  H  HCH2  0   0.239  144.8581  17.1083  -2.8700
 QWT  H16  H  HCH2  0   0.230  142.9781  15.5617  -3.2753
 QWT  H17  H  HCH2  0   0.228  143.8432  14.8169  -4.6270
 QWT  H19  H  HCR6  0   0.288  141.4544  14.6932  -4.6952
 QWT  H20  H  HCR6  0   0.282  144.3737  12.6610  -2.7516
 QWT  H21  H  HCH1  0   0.256  141.9654  12.0959  -5.8077
 QWT  H22  H  HCH2  0   0.233  143.4791  10.4724  -7.8635
 QWT  H23  H  HCH2  0   0.228  143.8286  12.0662  -7.2337
 QWT  H24  H  HCH2  0   0.219  141.8379  11.2263  -9.3481
 QWT  H25  H  HCH2  0   0.234  143.0475  12.4760  -9.3899
 QWT  H26  H  HCH2  0   0.226  141.5189  13.6884  -7.5861
 QWT  H27  H  HCH2  0   0.229  141.0997  13.7273  -9.2759
 QWT  H28  H  HCH2  0   0.241  140.4376   9.9493  -5.7646
 QWT  H29  H  HCH2  0   0.229  140.8101   9.8611  -7.4742
 QWT  H30  H  HNR5  0   0.450  138.1287  18.0991  -8.7861
 QWT  H31  H  HCH2  0   0.259  144.9906  15.6154  -0.7810
 QWT  H32  H  HCH2  0   0.228  144.0306  14.4136  -1.6260
 QWT  H33  H  HCR6  0   0.262  140.1122  18.4255  -7.6453
 QWT  H34  H  HCR6  0   0.273  139.3058  14.6248  -5.8175
 QWT  H35  H  HCH2  0   0.224  139.0838  13.2205  -8.1308
 QWT  H36  H  HCH2  0   0.212  139.5850  11.7883  -8.9970
 QWT  H37  H  HCH2  0   0.218  139.7187  12.3038  -5.9991
 QWT  H38  H  HCH2  0   0.230  138.7194  11.1563  -6.8520
 QWT  H18  H  HCR6  0   0.272  142.2606  18.5088  -6.5103

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
 QWT  C25  C26  single    1.530  0.020  1.530
 QWT  C25  C24  single    1.530  0.020  1.530
 QWT  C26  C27  single    1.528  0.020  1.528
 QWT  C27  C28  single    1.525  0.020  1.525
 QWT  C24  C23  single    1.532  0.020  1.532
 QWT  N1   N2   aromatic  1.273  0.020  1.273
 QWT  N1   N    aromatic  1.323  0.020  1.323
 QWT  N2   N3   aromatic  1.330  0.020  1.330
 QWT  N    C19  aromatic  1.338  0.020  1.338
 QWT  C28  C29  single    1.529  0.020  1.529
 QWT  N3   C19  aromatic  1.317  0.020  1.317
 QWT  C29  C23  single    1.533  0.020  1.533
 QWT  C23  N5   single    1.458  0.020  1.458
 QWT  C19  C18  single    1.453  0.020  1.453
 QWT  O    C    double    1.216  0.020  1.216
 QWT  C18  C20  aromatic  1.392  0.020  1.392
 QWT  C18  C17  aromatic  1.398  0.020  1.398
 QWT  C20  C21  aromatic  1.385  0.020  1.385
 QWT  C17  C16  aromatic  1.378  0.020  1.378
 QWT  N5   C    single    1.353  0.020  1.353
 QWT  N5   N4   single    1.368  0.020  1.368
 QWT  C    C1   single    1.525  0.020  1.525
 QWT  C21  C15  aromatic  1.395  0.020  1.395
 QWT  C16  C15  aromatic  1.399  0.020  1.399
 QWT  C15  O3   single    1.337  0.020  1.337
 QWT  O3   C14  single    1.421  0.020  1.421
 QWT  N4   C4   double    1.282  0.020  1.282
 QWT  C14  C13  single    1.517  0.020  1.517
 QWT  C2   C1   single    1.531  0.020  1.531
 QWT  C13  C12  single    1.527  0.020  1.527
 QWT  C1   C4   single    1.508  0.020  1.508
 QWT  C1   C3   single    1.531  0.020  1.531
 QWT  C4   C5   single    1.462  0.020  1.462
 QWT  C12  C11  single    1.523  0.020  1.523
 QWT  C22  C5   aromatic  1.406  0.020  1.406
 QWT  C22  C10  aromatic  1.378  0.020  1.378
 QWT  C5   C6   aromatic  1.386  0.020  1.386
 QWT  C11  O2   single    1.419  0.020  1.419
 QWT  O2   C10  single    1.346  0.020  1.346
 QWT  C10  C8   aromatic  1.415  0.020  1.415
 QWT  C6   C7   aromatic  1.393  0.020  1.393
 QWT  C8   C7   aromatic  1.384  0.020  1.384
 QWT  C8   O1   single    1.341  0.020  1.341
 QWT  O1   C9   single    1.413  0.020  1.413
 QWT  C2   H1   single    0.970  0.020  1.090
 QWT  C2   H2   single    0.970  0.020  1.090
 QWT  C2   H3   single    0.970  0.020  1.090
 QWT  C3   H4   single    0.970  0.020  1.090
 QWT  C3   H5   single    0.970  0.020  1.090
 QWT  C3   H6   single    0.970  0.020  1.090
 QWT  C6   H7   single    0.930  0.020  1.080
 QWT  C7   H8   single    0.930  0.020  1.080
 QWT  C9   H9   single    0.970  0.020  1.090
 QWT  C9   H10  single    0.970  0.020  1.090
 QWT  C9   H11  single    0.970  0.020  1.090
 QWT  C12  H12  single    0.970  0.020  1.090
 QWT  C12  H13  single    0.970  0.020  1.090
 QWT  C13  H14  single    0.970  0.020  1.090
 QWT  C13  H15  single    0.970  0.020  1.090
 QWT  C14  H16  single    0.970  0.020  1.090
 QWT  C14  H17  single    0.970  0.020  1.090
 QWT  C16  H18  single    0.930  0.020  1.080
 QWT  C21  H19  single    0.930  0.020  1.080
 QWT  C22  H20  single    0.930  0.020  1.080
 QWT  C23  H21  single    0.970  0.020  1.090
 QWT  C24  H22  single    0.970  0.020  1.090
 QWT  C24  H23  single    0.970  0.020  1.090
 QWT  C25  H24  single    0.970  0.020  1.090
 QWT  C25  H25  single    0.970  0.020  1.090
 QWT  C26  H26  single    0.970  0.020  1.090
 QWT  C26  H27  single    0.970  0.020  1.090
 QWT  C29  H28  single    0.970  0.020  1.090
 QWT  C29  H29  single    0.970  0.020  1.090
 QWT  N    H30  single    0.860  0.020  1.020
 QWT  C11  H31  single    0.970  0.020  1.090
 QWT  C11  H32  single    0.970  0.020  1.090
 QWT  C17  H33  single    0.930  0.020  1.080
 QWT  C20  H34  single    0.930  0.020  1.080
 QWT  C27  H35  single    0.970  0.020  1.090
 QWT  C27  H36  single    0.970  0.020  1.090
 QWT  C28  H37  single    0.970  0.020  1.090
 QWT  C28  H38  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 QWT  C    C1   C4    99.90  3.000
 QWT  C4   C1   C3   113.35  3.000
 QWT  C    C1   C3   108.60  3.000
 QWT  C3   C1   C2   111.82  3.000
 QWT  C4   C1   C2   113.64  3.000
 QWT  C    C1   C2   108.67  3.000
 QWT  H3   C2   H2   108.28  3.000
 QWT  H3   C2   H1   108.02  3.000
 QWT  H2   C2   H1   107.71  3.000
 QWT  H3   C2   C1   111.56  3.000
 QWT  H2   C2   C1   109.49  3.000
 QWT  H1   C2   C1   111.65  3.000
 QWT  H6   C3   H5   108.23  3.000
 QWT  H6   C3   H4   107.80  3.000
 QWT  H5   C3   H4   108.03  3.000
 QWT  H6   C3   C1   109.52  3.000
 QWT  H5   C3   C1   111.62  3.000
 QWT  H4   C3   C1   111.51  3.000
 QWT  N4   C4   C5   120.35  3.000
 QWT  C5   C4   C1   127.93  3.000
 QWT  N4   C4   C1   111.72  3.000
 QWT  C22  C5   C6   118.41  3.000
 QWT  C6   C5   C4   122.68  3.000
 QWT  C22  C5   C4   118.90  3.000
 QWT  H7   C6   C7   117.71  3.000
 QWT  H7   C6   C5   121.57  3.000
 QWT  C7   C6   C5   120.72  3.000
 QWT  H8   C7   C8   120.73  3.000
 QWT  H8   C7   C6   118.49  3.000
 QWT  C8   C7   C6   120.78  3.000
 QWT  O1   C8   C10  115.58  3.000
 QWT  O1   C8   C7   125.30  3.000
 QWT  C10  C8   C7   119.12  3.000
 QWT  H11  C9   H10  108.82  3.000
 QWT  H11  C9   H9   108.85  3.000
 QWT  H10  C9   H9   108.84  3.000
 QWT  H11  C9   O1   111.89  3.000
 QWT  H10  C9   O1   111.88  3.000
 QWT  H9   C9   O1   106.46  3.000
 QWT  H13  C12  H12  106.50  3.000
 QWT  H13  C12  C11  108.42  3.000
 QWT  H12  C12  C11  110.86  3.000
 QWT  H13  C12  C13  108.80  3.000
 QWT  H12  C12  C13  109.09  3.000
 QWT  C11  C12  C13  112.95  3.000
 QWT  H15  C13  H14  106.92  3.000
 QWT  H15  C13  C14  109.70  3.000
 QWT  H14  C13  C14  108.77  3.000
 QWT  H15  C13  C12  110.18  3.000
 QWT  H14  C13  C12  108.30  3.000
 QWT  C14  C13  C12  112.78  3.000
 QWT  H17  C14  H16  107.66  3.000
 QWT  H17  C14  O3   110.13  3.000
 QWT  H16  C14  O3   109.92  3.000
 QWT  H17  C14  C13  110.40  3.000
 QWT  H16  C14  C13  111.20  3.000
 QWT  O3   C14  C13  107.55  3.000
 QWT  H18  C16  C17  120.16  3.000
 QWT  H18  C16  C15  119.38  3.000
 QWT  C17  C16  C15  120.46  3.000
 QWT  C20  C18  C19  119.35  3.000
 QWT  C20  C18  C17  118.50  3.000
 QWT  C19  C18  C17  122.14  3.000
 QWT  H19  C21  C20  118.55  3.000
 QWT  H19  C21  C15  121.76  3.000
 QWT  C20  C21  C15  119.69  3.000
 QWT  H20  C22  C10  120.54  3.000
 QWT  H20  C22  C5   117.98  3.000
 QWT  C10  C22  C5   121.48  3.000
 QWT  H21  C23  N5   103.59  3.000
 QWT  H21  C23  C29  107.06  3.000
 QWT  N5   C23  C29  112.62  3.000
 QWT  H21  C23  C24  108.37  3.000
 QWT  N5   C23  C24  109.51  3.000
 QWT  C29  C23  C24  114.95  3.000
 QWT  H23  C24  H22  106.23  3.000
 QWT  H23  C24  C25  109.69  3.000
 QWT  H22  C24  C25  108.54  3.000
 QWT  H23  C24  C23  107.44  3.000
 QWT  H22  C24  C23  109.19  3.000
 QWT  C25  C24  C23  115.37  3.000
 QWT  H25  C25  H24  105.45  3.000
 QWT  H25  C25  C26  109.58  3.000
 QWT  H24  C25  C26  108.38  3.000
 QWT  H25  C25  C24  107.46  3.000
 QWT  H24  C25  C24  109.54  3.000
 QWT  C26  C25  C24  115.93  3.000
 QWT  H27  C26  H26  105.51  3.000
 QWT  H27  C26  C27  107.64  3.000
 QWT  H26  C26  C27  110.68  3.000
 QWT  H27  C26  C25  108.64  3.000
 QWT  H26  C26  C25  110.68  3.000
 QWT  C27  C26  C25  113.33  3.000
 QWT  H29  C29  H28  106.65  3.000
 QWT  H29  C29  C28  110.64  3.000
 QWT  H28  C29  C28  107.65  3.000
 QWT  H29  C29  C23  111.03  3.000
 QWT  H28  C29  C23  108.86  3.000
 QWT  C28  C29  C23  111.80  3.000
 QWT  H30  N    N1   120.14  3.000
 QWT  H30  N    C19  130.58  3.000
 QWT  N1   N    C19  109.27  3.000
 QWT  N5   C    O    126.91  3.000
 QWT  N5   C    C1   105.96  3.000
 QWT  O    C    C1   127.13  3.000
 QWT  O2   C10  C22  125.48  3.000
 QWT  O2   C10  C8   115.03  3.000
 QWT  C22  C10  C8   119.49  3.000
 QWT  H32  C11  H31  106.81  3.000
 QWT  H32  C11  O2   110.25  3.000
 QWT  H31  C11  O2   105.20  3.000
 QWT  H32  C11  C12  112.18  3.000
 QWT  H31  C11  C12  109.44  3.000
 QWT  O2   C11  C12  112.57  3.000
 QWT  O3   C15  C21  124.61  3.000
 QWT  O3   C15  C16  116.11  3.000
 QWT  C21  C15  C16  119.29  3.000
 QWT  H33  C17  C18  121.23  3.000
 QWT  H33  C17  C16  118.08  3.000
 QWT  C18  C17  C16  120.69  3.000
 QWT  N3   C19  N    106.52  3.000
 QWT  N3   C19  C18  126.42  3.000
 QWT  N    C19  C18  127.06  3.000
 QWT  H34  C20  C21  118.94  3.000
 QWT  H34  C20  C18  119.69  3.000
 QWT  C21  C20  C18  121.37  3.000
 QWT  H36  C27  H35  105.90  3.000
 QWT  H36  C27  C28  109.00  3.000
 QWT  H35  C27  C28  107.94  3.000
 QWT  H36  C27  C26  107.94  3.000
 QWT  H35  C27  C26  109.09  3.000
 QWT  C28  C27  C26  116.47  3.000
 QWT  H38  C28  H37  105.70  3.000
 QWT  H38  C28  C27  108.15  3.000
 QWT  H37  C28  C27  109.61  3.000
 QWT  H38  C28  C29  108.49  3.000
 QWT  H37  C28  C29  107.99  3.000
 QWT  C27  C28  C29  116.38  3.000
 QWT  N2   N1   N    106.33  3.000
 QWT  N3   N2   N1   111.26  3.000
 QWT  N2   N3   C19  106.62  3.000
 QWT  N5   N4   C4   109.51  3.000
 QWT  N4   N5   C    112.84  3.000
 QWT  N4   N5   C23  118.72  3.000
 QWT  C    N5   C23  127.93  3.000
 QWT  C9   O1   C8   118.32  3.000
 QWT  C11  O2   C10  119.38  3.000
 QWT  C15  O3   C14  119.61  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
 QWT  CONST_01  C8   C10  C22  C5      0.00   0.0  0
 QWT  CONST_02  C8   C7   C6   C5      0.00   0.0  0
 QWT  CONST_03  C10  C22  C5   C6      0.00   0.0  0
 QWT  CONST_04  C10  C8   C7   C6      0.00   0.0  0
 QWT  CONST_05  C22  C5   C6   C7      0.00   0.0  0
 QWT  CONST_06  C22  C10  C8   C7      0.00   0.0  0
 QWT  CONST_07  C19  C18  C17  C16   180.00   0.0  0
 QWT  CONST_08  C20  C18  C17  C16     0.00   0.0  0
 QWT  CONST_09  C20  C21  C15  C16     0.00   0.0  0
 QWT  CONST_10  N1   N    C19  C18   180.00   0.0  0
 QWT  CONST_11  N2   N3   C19  C18   180.00   0.0  0
 QWT  CONST_12  C15  C21  C20  C18     0.00   0.0  0
 QWT  CONST_13  C15  C16  C17  C18     0.00   0.0  0
 QWT  CONST_14  C19  C18  C20  C21   180.00   0.0  0
 QWT  CONST_15  C17  C18  C20  C21     0.00   0.0  0
 QWT  CONST_16  C17  C16  C15  C21     0.00   0.0  0
 QWT  CONST_17  N3   N2   N1   N       0.00   0.0  0
 QWT  CONST_18  N2   N3   C19  N       0.00   0.0  0
 QWT  CONST_19  C20  C18  C19  N     180.00   0.0  0
 QWT  CONST_20  C17  C18  C19  N       0.00   0.0  0
 QWT  CONST_21  N3   C19  C18  C17   180.00   0.0  0
 QWT  CONST_22  N2   N1   N    C19     0.00   0.0  0
 QWT  CONST_23  N1   N2   N3   C19     0.00   0.0  0
 QWT  CONST_24  N3   C19  C18  C20     0.00   0.0  0
 QWT  CONST_25  N3   C19  N    N1      0.00   0.0  0
 QWT  CONST_26  C10  C22  C5   C4    180.00   0.0  0
 QWT  CONST_27  C7   C6   C5   C4    180.00   0.0  0
 QWT  CONST_28  C23  N5   C    C1    180.00   0.0  0
 QWT  CONST_29  N4   N5   C    C1      0.00   0.0  0
 QWT  CONST_30  O2   C10  C22  C5    180.00   0.0  0
 QWT  CONST_31  O1   C8   C7   C6    180.00   0.0  0
 QWT  CONST_32  O2   C10  C8   C7    180.00   0.0  0
 QWT  CONST_33  O1   C8   C10  C22   180.00   0.0  0
 QWT  CONST_34  O3   C15  C16  C17   180.00   0.0  0
 QWT  CONST_35  O3   C15  C21  C20   180.00   0.0  0
 QWT  CONST_36  O    C    N5   C23     0.00   0.0  0
 QWT  CONST_37  N4   N5   C    O     180.00   0.0  0
 QWT  CONST_38  H20  C22  C5   C4      0.00   0.0  0
 QWT  CONST_39  H7   C6   C5   C4      0.00   0.0  0
 QWT  CONST_40  H8   C7   C6   C5    180.00   0.0  0
 QWT  CONST_41  H20  C22  C5   C6    180.00   0.0  0
 QWT  CONST_42  H20  C22  C10  C8    180.00   0.0  0
 QWT  CONST_43  H7   C6   C7   C8    180.00   0.0  0
 QWT  CONST_44  H19  C21  C15  C16   180.00   0.0  0
 QWT  CONST_45  H30  N    C19  C18     0.00   0.0  0
 QWT  CONST_46  H19  C21  C20  C18   180.00   0.0  0
 QWT  CONST_47  H18  C16  C17  C18   180.00   0.0  0
 QWT  CONST_48  H18  C16  C15  C21   180.00   0.0  0
 QWT  CONST_49  H7   C6   C5   C22   180.00   0.0  0
 QWT  CONST_50  H8   C7   C8   C10   180.00   0.0  0
 QWT  CONST_51  H34  C20  C21  C15   180.00   0.0  0
 QWT  CONST_52  H33  C17  C16  C15   180.00   0.0  0
 QWT  CONST_53  H34  C20  C18  C17   180.00   0.0  0
 QWT  CONST_54  H34  C20  C18  C19     0.00   0.0  0
 QWT  CONST_55  H33  C17  C18  C19     0.00   0.0  0
 QWT  CONST_56  H33  C17  C18  C20   180.00   0.0  0
 QWT  CONST_57  H30  N    N1   N2    180.00   0.0  0
 QWT  CONST_58  H30  N    C19  N3    180.00   0.0  0
 QWT  Var_01    N5   N4   C4   C1      0.42  30.0  1
 QWT  Var_02    C22  C5   C4   C1    179.06  30.0  2
 QWT  Var_03    C6   C5   C4   C1      0.11  30.0  2
 QWT  Var_04    C23  N5   N4   C4   -174.58  30.0  1
 QWT  Var_05    C    N5   N4   C4     -2.14  30.0  1
 QWT  Var_06    N5   C    C1   C4     -2.29  30.0  1
 QWT  Var_07    N5   N4   C4   C5    179.98  30.0  1
 QWT  Var_08    C    C1   C4   C5   -178.36  30.0  1
 QWT  Var_09    N4   C4   C5   C6   -179.37  30.0  2
 QWT  Var_10    N4   C4   C5   C22    -0.42  30.0  2
 QWT  Var_11    N4   C4   C1   C       1.16  30.0  1
 QWT  Var_12    N5   C    C1   C2   -121.54  30.0  1
 QWT  Var_13    N4   C4   C1   C2    116.70  30.0  1
 QWT  Var_14    C5   C4   C1   C2    -62.82  30.0  1
 QWT  Var_15    N5   C    C1   C3    116.62  30.0  1
 QWT  Var_16    N4   C4   C1   C3   -114.18  30.0  1
 QWT  Var_17    C5   C4   C1   C3     66.30  30.0  1
 QWT  Var_18    O    C    C1   C4    177.85  30.0  1
 QWT  Var_19    O    C    C1   C2     58.60  30.0  1
 QWT  Var_20    O    C    C1   C3    -63.24  30.0  1
 QWT  Var_21    C9   O1   C8   C7      0.12  30.0  2
 QWT  Var_22    C11  O2   C10  C8    177.59  30.0  3
 QWT  Var_23    C10  C8   O1   C9    179.94  30.0  2
 QWT  Var_24    C21  C15  O3   C14     0.40  30.0  3
 QWT  Var_25    C16  C15  O3   C14  -179.65  30.0  3
 QWT  Var_26    C11  O2   C10  C22    -3.05  30.0  3
 QWT  Var_27    H1   C2   C1   C4     71.63  30.0  3
 QWT  Var_28    H2   C2   C1   C4   -169.18  30.0  3
 QWT  Var_29    H3   C2   C1   C4    -49.34  30.0  3
 QWT  Var_30    H4   C3   C1   C4    -70.17  30.0  3
 QWT  Var_31    H5   C3   C1   C4     50.76  30.0  3
 QWT  Var_32    H6   C3   C1   C4    170.60  30.0  3
 QWT  Var_33    H1   C2   C1   C    -178.12  30.0  3
 QWT  Var_34    H2   C2   C1   C     -58.94  30.0  3
 QWT  Var_35    H3   C2   C1   C      60.90  30.0  3
 QWT  Var_36    H4   C3   C1   C     179.77  30.0  3
 QWT  Var_37    H5   C3   C1   C     -59.29  30.0  3
 QWT  Var_38    H6   C3   C1   C      60.54  30.0  3
 QWT  Var_39    C10  O2   C11  C12   -77.78  30.0  3
 QWT  Var_40    C15  O3   C14  C13  -176.47  30.0  1
 QWT  Var_41    H4   C3   C1   C2     59.87  30.0  3
 QWT  Var_42    H5   C3   C1   C2   -179.20  30.0  3
 QWT  Var_43    H6   C3   C1   C2    -59.36  30.0  3
 QWT  Var_44    H1   C2   C1   C3    -58.26  30.0  3
 QWT  Var_45    H2   C2   C1   C3     60.93  30.0  3
 QWT  Var_46    H3   C2   C1   C3   -179.23  30.0  3
 QWT  Var_47    H9   C9   O1   C8   -179.22  30.0  3
 QWT  Var_48    H10  C9   O1   C8    -60.43  30.0  3
 QWT  Var_49    H11  C9   O1   C8     61.98  30.0  3
 QWT  Var_50    H31  C11  O2   C10   163.12  30.0  1
 QWT  Var_51    H32  C11  O2   C10    48.31  30.0  1
 QWT  Var_52    H16  C14  O3   C15   -55.27  30.0  3
 QWT  Var_53    H17  C14  O3   C15    63.18  30.0  3
 QWT  Var_54    O3   C14  C13  C12  -171.00  30.0  1
 QWT  Var_55    O2   C11  C12  C13  -178.24  30.0  3
 QWT  Var_56    C11  C12  C13  C14   -67.36  30.0  3
 QWT  Var_57    H16  C14  C13  C12    68.60  30.0  1
 QWT  Var_58    H17  C14  C13  C12   -50.83  30.0  1
 QWT  Var_59    H31  C11  C12  C13   -61.64  30.0  3
 QWT  Var_60    H32  C11  C12  C13    56.72  30.0  3
 QWT  Var_61    H12  C12  C13  C14    56.40  30.0  3
 QWT  Var_62    H13  C12  C13  C14   172.20  30.0  3
 QWT  Var_63    H14  C13  C12  C11   172.20  30.0  1
 QWT  Var_64    H15  C13  C12  C11    55.58  30.0  1
 QWT  Var_65    H12  C12  C11  O2     58.98  30.0  2
 QWT  Var_66    H13  C12  C11  O2    -57.58  30.0  2
 QWT  Var_67    H14  C13  C14  O3    -50.84  30.0  3
 QWT  Var_68    H15  C13  C14  O3     65.79  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
 QWT  chir_01  C23  C24  C29  N5  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
 QWT  plan-1  C18  0.020
 QWT  plan-1  N    0.020
 QWT  plan-1  C19  0.020
 QWT  plan-1  N1   0.020
 QWT  plan-1  N2   0.020
 QWT  plan-1  N3   0.020
 QWT  plan-1  H30  0.020
 QWT  plan-2  C16  0.020
 QWT  plan-2  C18  0.020
 QWT  plan-2  C21  0.020
 QWT  plan-2  C15  0.020
 QWT  plan-2  C17  0.020
 QWT  plan-2  C19  0.020
 QWT  plan-2  C20  0.020
 QWT  plan-2  O3   0.020
 QWT  plan-2  H19  0.020
 QWT  plan-2  H33  0.020
 QWT  plan-2  H34  0.020
 QWT  plan-2  H18  0.020
 QWT  plan-3  C4   0.020
 QWT  plan-3  C5   0.020
 QWT  plan-3  C6   0.020
 QWT  plan-3  C7   0.020
 QWT  plan-3  C8   0.020
 QWT  plan-3  C22  0.020
 QWT  plan-3  C10  0.020
 QWT  plan-3  O1   0.020
 QWT  plan-3  O2   0.020
 QWT  plan-3  H7   0.020
 QWT  plan-3  H8   0.020
 QWT  plan-3  H20  0.020
 QWT  plan-4  C1   0.020
 QWT  plan-4  C23  0.020
 QWT  plan-4  C    0.020
 QWT  plan-4  O    0.020
 QWT  plan-4  N4   0.020
 QWT  plan-4  N5   0.020

