# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 01:25:12 2020
#   Inital geometry file: a 234 line input string
#   Ligand name: 4-[(3-{2,16-dioxo-20-[(3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[n+]1ccc(Cc2sc3ccccc3[n+]2CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@H]4SC[C@H]5NC(=O)N[C@@H]45)c6ccccc16
#
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
 HZD  HZD  4-[(3-{2,16-dioxo-20-[(3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium  ligand  102  52  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HZD
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
 HZD  C10  C  C     0   0.579    5.9353  -3.3032   0.0921
 HZD  C01  C  CH3   0  -0.560    2.3438   4.6682   1.0044
 HZD  C03  C  CR16  0   0.082    3.5653   3.0231   2.2556
 HZD  C04  C  CR16  0  -0.390    4.2429   1.8190   2.4144
 HZD  C05  C  CR6   0   0.196    4.3850   0.9727   1.3481
 HZD  C07  C  CR5   0   0.228    6.4663  -0.3327   0.9466
 HZD  C09  C  CH2   0  -0.509    6.7823  -2.7215   1.2235
 HZD  C14  C  CH2   0  -0.142    3.3847  -5.3272   0.4240
 HZD  C16  C  CH2   0  -0.163    2.0078  -3.9966   1.7692
 HZD  C17  C  CH2   0  -0.175    1.8001  -2.5942   2.2797
 HZD  C19  C  CH2   0  -0.169    0.9281  -0.5037   1.6788
 HZD  C20  C  CH2   0  -0.159    0.4715   0.3166   0.4999
 HZD  C22  C  CH2   0  -0.145   -1.0529   0.3917  -1.2656
 HZD  C23  C  CH2   0  -0.335   -2.2931  -0.2760  -1.8228
 HZD  C25  C  C     0   0.551   -4.2647   0.9213  -0.9875
 HZD  C27  C  CH2   0  -0.565   -5.4213   0.8798  -0.0134
 HZD  C28  C  CH2   0  -0.419   -6.7567   1.1215  -0.7117
 HZD  C29  C  CH2   0  -0.418   -7.9269   1.1346   0.2627
 HZD  C30  C  CH2   0  -0.422   -9.2545   1.3714  -0.4472
 HZD  C31  C  CH1   0  -0.361  -10.4580   1.3246   0.4758
 HZD  C33  C  CH2   0  -0.570  -12.1554   2.2291   2.1447
 HZD  C34  C  CR15  0  -0.047  -12.8644   1.9626   0.8121
 HZD  C36  C  CR5   0   0.642  -12.7586   3.5132  -0.9429
 HZD  C39  C  CR15  0  -0.063  -11.8088   1.4922  -0.2329
 HZD  C40  C  CR56  0   0.563    8.4791  -1.1557   0.2863
 HZD  C41  C  CR56  0  -0.281    8.6365   0.1885  -0.0383
 HZD  C43  C  CR16  0  -0.256    9.8029   0.6641  -0.6229
 HZD  C44  C  CR16  0  -0.247   10.8047  -0.2517  -0.8758
 HZD  C45  C  CR16  0  -0.239   10.6457  -1.6044  -0.5554
 HZD  C46  C  CR16  0  -0.287    9.4879  -2.0766   0.0295
 HZD  C47  C  CR66  0   0.027    3.8425   1.3490   0.0928
 HZD  C48  C  CR66  0   0.398    3.1574   2.5843  -0.0159
 HZD  C49  C  CR16  0  -0.295    2.5920   2.9747  -1.2400
 HZD  C50  C  CR16  0  -0.229    2.7134   2.1534  -2.3308
 HZD  C51  C  CR16  0  -0.231    3.3945   0.9287  -2.2426
 HZD  C52  C  CR16  0  -0.318    3.9450   0.5330  -1.0552
 HZD  N02  N  NR6   1  -0.492    3.0464   3.3847   1.0983
 HZD  N08  N  NR5   1  -0.483    7.2382  -1.3947   0.8648
 HZD  N12  N  NH1   0  -0.615    5.7095  -4.6111   0.2063
 HZD  N24  N  NH1   0  -0.625   -3.4530  -0.1488  -0.9718
 HZD  N35  N  NR15  0  -0.660  -13.3998   3.1485   0.1962
 HZD  N38  N  NR15  0  -0.656  -11.8125   2.5675  -1.1910
 HZD  O11  O  O     0  -0.465    5.5076  -2.5799  -0.7901
 HZD  O15  O  O2    0  -0.478    3.0548  -4.0251   0.8320
 HZD  O18  O  O2    0  -0.482    1.3907  -1.7519   1.2326
 HZD  O21  O  O2    0  -0.483   -0.6730  -0.2540  -0.0753
 HZD  O26  O  O     0  -0.508   -4.0953   1.8678  -1.7466
 HZD  O37  O  O     0  -0.529  -12.9934   4.4990  -1.6254
 HZD  S32  S  S2    0  -0.024  -10.4405   2.6426   1.7357
 HZD  S42  S  S2    0   0.411    7.2109   1.0767   0.3735
 HZD  H1   H  HCH3  0   0.297    1.3171   4.5049   0.6881
 HZD  H2   H  HCH3  0   0.304    2.3427   5.1400   1.9801
 HZD  H3   H  HCH3  0   0.302    2.8546   5.3134   0.2949
 HZD  H4   H  HCR6  0   0.365    3.4398   3.7021   3.0850
 HZD  H5   H  HCR6  0   0.326    4.6343   1.5752   3.3912
 HZD  H6   H  HCH2  0   0.380    5.1898  -0.5537   2.5988
 HZD  H7   H  HCH2  0   0.336    4.5081  -1.1504   1.0915
 HZD  H8   H  HCH2  0   0.355    6.1846  -2.6673   2.1347
 HZD  H9   H  HCH2  0   0.352    7.6414  -3.3418   1.4695
 HZD  H10  H  HCH2  0   0.273    4.9091  -6.2838  -0.7339
 HZD  H11  H  HCH2  0   0.264    4.3960  -4.7390  -1.3943
 HZD  H12  H  HCH2  0   0.220    2.5631  -5.8012  -0.1298
 HZD  H13  H  HCH2  0   0.207    3.5944  -5.9661   1.2940
 HZD  H14  H  HCH2  0   0.210    2.2363  -4.6369   2.6324
 HZD  H15  H  HCH2  0   0.209    1.0742  -4.3739   1.3294
 HZD  H16  H  HCH2  0   0.218    1.0406  -2.6405   3.0723
 HZD  H17  H  HCH2  0   0.199    2.7228  -2.2226   2.7506
 HZD  H18  H  HCH2  0   0.191    1.7206   0.0548   2.1990
 HZD  H19  H  HCH2  0   0.221    0.1071  -0.6197   2.4005
 HZD  H20  H  HCH2  0   0.205    0.2732   1.3418   0.8450
 HZD  H21  H  HCH2  0   0.194    1.2822   0.3755  -0.2388
 HZD  H22  H  HCH2  0   0.208   -0.2517   0.3321  -2.0162
 HZD  H23  H  HCH2  0   0.207   -1.2479   1.4586  -1.0910
 HZD  H24  H  HCH2  0   0.253   -2.5099   0.1547  -2.8005
 HZD  H25  H  HCH2  0   0.258   -2.1028  -1.3387  -1.9772
 HZD  H26  H  HCH2  0   0.246   -5.4468  -0.0694   0.5274
 HZD  H27  H  HCH2  0   0.260   -5.2548   1.6617   0.7341
 HZD  H28  H  HCH2  0   0.228   -6.7204   2.0721  -1.2492
 HZD  H29  H  HCH2  0   0.227   -6.9196   0.3431  -1.4633
 HZD  H30  H  HCH2  0   0.221   -7.9653   0.1852   0.8069
 HZD  H31  H  HCH2  0   0.222   -7.7614   1.9134   1.0140
 HZD  H32  H  HCH2  0   0.232   -9.2282   2.3332  -0.9665
 HZD  H33  H  HCH2  0   0.241   -9.3901   0.6028  -1.2163
 HZD  H34  H  HCH1  0   0.275  -10.4735   0.3635   1.0016
 HZD  H35  H  HCH2  0   0.289  -12.6201   3.0404   2.7044
 HZD  H36  H  HCH2  0   0.275  -12.1764   1.3326   2.7663
 HZD  H37  H  HCR5  0   0.278  -13.6454   1.2140   0.9622
 HZD  H38  H  HCR5  0   0.281  -12.0930   0.5442  -0.6982
 HZD  H39  H  HCR6  0   0.299    9.9184   1.7099  -0.8702
 HZD  H40  H  HCR6  0   0.288   11.7259   0.0829  -1.3318
 HZD  H41  H  HCR6  0   0.290   11.4454  -2.2992  -0.7701
 HZD  H42  H  HCR6  0   0.303    9.3832  -3.1256   0.2675
 HZD  H43  H  HCR6  0   0.319    2.0626   3.9100  -1.3403
 HZD  H44  H  HCR6  0   0.300    2.2763   2.4578  -3.2715
 HZD  H45  H  HCR6  0   0.294    3.4786   0.2957  -3.1146
 HZD  H46  H  HCR6  0   0.295    4.4606  -0.4163  -1.0036
 HZD  H47  H  HNH1  0   0.416    6.1146  -5.0984   0.9923
 HZD  H48  H  HNH1  0   0.401   -3.6258  -0.8764  -0.2990
 HZD  H49  H  HNR5  0   0.399  -14.0135   3.7808   0.6818
 HZD  H50  H  HNR5  0   0.400  -11.4221   2.4633  -2.1123
 HZD  C06  C  CH2   0  -0.664    5.0945  -0.3386   1.5305
 HZD  C13  C  CH2   0  -0.346    4.6108  -5.2698  -0.4690

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
 HZD  C50  C51  aromatic  1.404  0.020  1.404
 HZD  C50  C49  aromatic  1.371  0.020  1.371
 HZD  C51  C52  aromatic  1.367  0.020  1.367
 HZD  C49  C48  aromatic  1.404  0.020  1.404
 HZD  C52  C47  aromatic  1.412  0.020  1.412
 HZD  C48  C47  aromatic  1.417  0.020  1.417
 HZD  C48  N02  aromatic  1.376  0.020  1.376
 HZD  C47  C05  aromatic  1.418  0.020  1.418
 HZD  C01  N02  single    1.466  0.020  1.466
 HZD  N02  C03  aromatic  1.319  0.020  1.319
 HZD  C05  C06  single    1.502  0.020  1.502
 HZD  C05  C04  aromatic  1.369  0.020  1.369
 HZD  C06  C07  single    1.491  0.020  1.491
 HZD  C09  N08  single    1.448  0.020  1.448
 HZD  C09  C10  single    1.528  0.020  1.528
 HZD  C03  C04  aromatic  1.391  0.020  1.391
 HZD  C07  N08  aromatic  1.315  0.020  1.315
 HZD  C07  S42  aromatic  1.694  0.020  1.694
 HZD  O11  C10  double    1.218  0.020  1.218
 HZD  N08  C40  aromatic  1.390  0.020  1.390
 HZD  C10  N12  single    1.332  0.020  1.332
 HZD  S42  C41  aromatic  1.729  0.020  1.729
 HZD  C40  C46  aromatic  1.390  0.020  1.390
 HZD  C40  C41  aromatic  1.392  0.020  1.392
 HZD  C46  C45  aromatic  1.381  0.020  1.381
 HZD  C41  C43  aromatic  1.389  0.020  1.389
 HZD  N12  C13  single    1.448  0.020  1.448
 HZD  C45  C44  aromatic  1.399  0.020  1.399
 HZD  C43  C44  aromatic  1.381  0.020  1.381
 HZD  C13  C14  single    1.518  0.020  1.518
 HZD  O15  C14  single    1.404  0.020  1.404
 HZD  O15  C16  single    1.405  0.020  1.405
 HZD  C23  C22  single    1.515  0.020  1.515
 HZD  C23  N24  single    1.444  0.020  1.444
 HZD  C16  C17  single    1.507  0.020  1.507
 HZD  O18  C17  single    1.405  0.020  1.405
 HZD  O18  C19  single    1.404  0.020  1.404
 HZD  C22  O21  single    1.406  0.020  1.406
 HZD  O21  C20  single    1.402  0.020  1.402
 HZD  N24  C25  single    1.343  0.020  1.343
 HZD  C20  C19  single    1.507  0.020  1.507
 HZD  O26  C25  double    1.225  0.020  1.225
 HZD  C25  C27  single    1.513  0.020  1.513
 HZD  C28  C27  single    1.526  0.020  1.526
 HZD  C28  C29  single    1.523  0.020  1.523
 HZD  C29  C30  single    1.524  0.020  1.524
 HZD  C30  C31  single    1.517  0.020  1.517
 HZD  C31  S32  single    1.823  0.020  1.823
 HZD  C31  C39  single    1.535  0.020  1.535
 HZD  S32  C33  single    1.811  0.020  1.811
 HZD  C39  N38  single    1.440  0.020  1.440
 HZD  C39  C34  single    1.558  0.020  1.558
 HZD  N38  C36  single    1.361  0.020  1.361
 HZD  C33  C34  single    1.533  0.020  1.533
 HZD  C34  N35  single    1.440  0.020  1.440
 HZD  C36  O37  double    1.222  0.020  1.222
 HZD  C36  N35  single    1.357  0.020  1.357
 HZD  C01  H1   single    0.970  0.020  1.090
 HZD  C01  H2   single    0.970  0.020  1.090
 HZD  C01  H3   single    0.970  0.020  1.090
 HZD  C03  H4   single    0.930  0.020  1.080
 HZD  C04  H5   single    0.930  0.020  1.080
 HZD  C06  H6   single    0.970  0.020  1.090
 HZD  C06  H7   single    0.970  0.020  1.090
 HZD  C09  H8   single    0.970  0.020  1.090
 HZD  C09  H9   single    0.970  0.020  1.090
 HZD  C13  H10  single    0.970  0.020  1.090
 HZD  C13  H11  single    0.970  0.020  1.090
 HZD  C14  H12  single    0.970  0.020  1.090
 HZD  C14  H13  single    0.970  0.020  1.090
 HZD  C16  H14  single    0.970  0.020  1.090
 HZD  C16  H15  single    0.970  0.020  1.090
 HZD  C17  H16  single    0.970  0.020  1.090
 HZD  C17  H17  single    0.970  0.020  1.090
 HZD  C19  H18  single    0.970  0.020  1.090
 HZD  C19  H19  single    0.970  0.020  1.090
 HZD  C20  H20  single    0.970  0.020  1.090
 HZD  C20  H21  single    0.970  0.020  1.090
 HZD  C22  H22  single    0.970  0.020  1.090
 HZD  C22  H23  single    0.970  0.020  1.090
 HZD  C23  H24  single    0.970  0.020  1.090
 HZD  C23  H25  single    0.970  0.020  1.090
 HZD  C27  H26  single    0.970  0.020  1.090
 HZD  C27  H27  single    0.970  0.020  1.090
 HZD  C28  H28  single    0.970  0.020  1.090
 HZD  C28  H29  single    0.970  0.020  1.090
 HZD  C29  H30  single    0.970  0.020  1.090
 HZD  C29  H31  single    0.970  0.020  1.090
 HZD  C30  H32  single    0.970  0.020  1.090
 HZD  C30  H33  single    0.970  0.020  1.090
 HZD  C31  H34  single    0.970  0.020  1.090
 HZD  C33  H35  single    0.970  0.020  1.090
 HZD  C33  H36  single    0.970  0.020  1.090
 HZD  C34  H37  single    0.970  0.020  1.090
 HZD  C39  H38  single    0.970  0.020  1.090
 HZD  C43  H39  single    0.930  0.020  1.080
 HZD  C44  H40  single    0.930  0.020  1.080
 HZD  C45  H41  single    0.930  0.020  1.080
 HZD  C46  H42  single    0.930  0.020  1.080
 HZD  C49  H43  single    0.930  0.020  1.080
 HZD  C50  H44  single    0.930  0.020  1.080
 HZD  C51  H45  single    0.930  0.020  1.080
 HZD  C52  H46  single    0.930  0.020  1.080
 HZD  N12  H47  single    0.860  0.020  1.020
 HZD  N24  H48  single    0.860  0.020  1.020
 HZD  N35  H49  single    0.860  0.020  1.020
 HZD  N38  H50  single    0.890  0.020  1.040

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
 HZD  O11  C10  N12  125.84  3.000
 HZD  N12  C10  C09  113.84  3.000
 HZD  O11  C10  C09  120.30  3.000
 HZD  H3   C01  H2   109.26  3.000
 HZD  H3   C01  H1   110.08  3.000
 HZD  H2   C01  H1   109.06  3.000
 HZD  H3   C01  N02  109.65  3.000
 HZD  H2   C01  N02  108.90  3.000
 HZD  H1   C01  N02  109.87  3.000
 HZD  H4   C03  N02  117.14  3.000
 HZD  H4   C03  C04  120.91  3.000
 HZD  N02  C03  C04  121.95  3.000
 HZD  H5   C04  C05  121.83  3.000
 HZD  H5   C04  C03  118.37  3.000
 HZD  C05  C04  C03  119.80  3.000
 HZD  C47  C05  C06  121.32  3.000
 HZD  C06  C05  C04  119.62  3.000
 HZD  C47  C05  C04  119.06  3.000
 HZD  S42  C07  N08  113.13  3.000
 HZD  S42  C07  C06  122.71  3.000
 HZD  N08  C07  C06  124.13  3.000
 HZD  H9   C09  H8   105.79  3.000
 HZD  H9   C09  N08  109.26  3.000
 HZD  H8   C09  N08  109.50  3.000
 HZD  H9   C09  C10  112.83  3.000
 HZD  H8   C09  C10  109.49  3.000
 HZD  N08  C09  C10  109.87  3.000
 HZD  H13  C14  H12  106.91  3.000
 HZD  H13  C14  O15  110.72  3.000
 HZD  H12  C14  O15  111.78  3.000
 HZD  H13  C14  C13  109.47  3.000
 HZD  H12  C14  C13  108.90  3.000
 HZD  O15  C14  C13  109.01  3.000
 HZD  H15  C16  H14  106.92  3.000
 HZD  H15  C16  O15  111.04  3.000
 HZD  H14  C16  O15  110.93  3.000
 HZD  H15  C16  C17  109.76  3.000
 HZD  H14  C16  C17  107.75  3.000
 HZD  O15  C16  C17  110.33  3.000
 HZD  H17  C17  H16  106.56  3.000
 HZD  H17  C17  O18  111.15  3.000
 HZD  H16  C17  O18  111.20  3.000
 HZD  H17  C17  C16  110.10  3.000
 HZD  H16  C17  C16  107.49  3.000
 HZD  O18  C17  C16  110.22  3.000
 HZD  H19  C19  H18  106.33  3.000
 HZD  H19  C19  O18  111.16  3.000
 HZD  H18  C19  O18  111.36  3.000
 HZD  H19  C19  C20  110.16  3.000
 HZD  H18  C19  C20  108.17  3.000
 HZD  O18  C19  C20  109.58  3.000
 HZD  H21  C20  H20  107.11  3.000
 HZD  H21  C20  O21  110.39  3.000
 HZD  H20  C20  O21  111.15  3.000
 HZD  H21  C20  C19  109.37  3.000
 HZD  H20  C20  C19  108.45  3.000
 HZD  O21  C20  C19  110.28  3.000
 HZD  H23  C22  H22  106.88  3.000
 HZD  H23  C22  O21  111.06  3.000
 HZD  H22  C22  O21  110.86  3.000
 HZD  H23  C22  C23  109.95  3.000
 HZD  H22  C22  C23  108.76  3.000
 HZD  O21  C22  C23  109.28  3.000
 HZD  H25  C23  H24  107.02  3.000
 HZD  H25  C23  N24  108.02  3.000
 HZD  H24  C23  N24  109.51  3.000
 HZD  H25  C23  C22  109.80  3.000
 HZD  H24  C23  C22  108.58  3.000
 HZD  N24  C23  C22  113.70  3.000
 HZD  O26  C25  N24  122.63  3.000
 HZD  O26  C25  C27  121.73  3.000
 HZD  N24  C25  C27  115.64  3.000
 HZD  H27  C27  H26  106.63  3.000
 HZD  H27  C27  C28  109.42  3.000
 HZD  H26  C27  C28  110.10  3.000
 HZD  H27  C27  C25  107.69  3.000
 HZD  H26  C27  C25  111.12  3.000
 HZD  C28  C27  C25  111.71  3.000
 HZD  H29  C28  H28  106.62  3.000
 HZD  H29  C28  C29  109.34  3.000
 HZD  H28  C28  C29  109.43  3.000
 HZD  H29  C28  C27  109.39  3.000
 HZD  H28  C28  C27  109.50  3.000
 HZD  C29  C28  C27  112.39  3.000
 HZD  H31  C29  H30  106.32  3.000
 HZD  H31  C29  C30  109.93  3.000
 HZD  H30  C29  C30  109.61  3.000
 HZD  H31  C29  C28  109.22  3.000
 HZD  H30  C29  C28  109.72  3.000
 HZD  C30  C29  C28  111.88  3.000
 HZD  H33  C30  H32  106.66  3.000
 HZD  H33  C30  C31  107.89  3.000
 HZD  H32  C30  C31  109.58  3.000
 HZD  H33  C30  C29  109.01  3.000
 HZD  H32  C30  C29  109.69  3.000
 HZD  C31  C30  C29  113.75  3.000
 HZD  H34  C31  S32  107.61  3.000
 HZD  H34  C31  C39  107.76  3.000
 HZD  S32  C31  C39  104.40  3.000
 HZD  H34  C31  C30  109.28  3.000
 HZD  C39  C31  C30  114.45  3.000
 HZD  S32  C31  C30  112.98  3.000
 HZD  H36  C33  H35  108.11  3.000
 HZD  H36  C33  S32  109.54  3.000
 HZD  H35  C33  S32  110.48  3.000
 HZD  H36  C33  C34  110.09  3.000
 HZD  H35  C33  C34  112.26  3.000
 HZD  S32  C33  C34  106.34  3.000
 HZD  H37  C34  N35  110.95  3.000
 HZD  H37  C34  C39  111.70  3.000
 HZD  N35  C34  C39  102.34  3.000
 HZD  H37  C34  C33  109.29  3.000
 HZD  N35  C34  C33  113.62  3.000
 HZD  C39  C34  C33  108.79  3.000
 HZD  O37  C36  N38  126.35  3.000
 HZD  O37  C36  N35  126.50  3.000
 HZD  N38  C36  N35  107.15  3.000
 HZD  H38  C39  N38  111.31  3.000
 HZD  H38  C39  C34  111.78  3.000
 HZD  N38  C39  C34  102.65  3.000
 HZD  H38  C39  C31  109.30  3.000
 HZD  C34  C39  C31  108.64  3.000
 HZD  N38  C39  C31  113.02  3.000
 HZD  N08  C40  C46  127.67  3.000
 HZD  C46  C40  C41  120.98  3.000
 HZD  N08  C40  C41  111.36  3.000
 HZD  S42  C41  C43  128.08  3.000
 HZD  C43  C41  C40  121.60  3.000
 HZD  S42  C41  C40  110.32  3.000
 HZD  H39  C43  C44  121.49  3.000
 HZD  H39  C43  C41  121.17  3.000
 HZD  C44  C43  C41  117.35  3.000
 HZD  H40  C44  C45  119.52  3.000
 HZD  H40  C44  C43  119.36  3.000
 HZD  C45  C44  C43  121.12  3.000
 HZD  H41  C45  C46  119.00  3.000
 HZD  H41  C45  C44  119.47  3.000
 HZD  C46  C45  C44  121.54  3.000
 HZD  H42  C46  C45  120.43  3.000
 HZD  H42  C46  C40  122.15  3.000
 HZD  C45  C46  C40  117.42  3.000
 HZD  C52  C47  C48  118.46  3.000
 HZD  C48  C47  C05  118.96  3.000
 HZD  C52  C47  C05  122.57  3.000
 HZD  N02  C48  C49  120.78  3.000
 HZD  N02  C48  C47  118.94  3.000
 HZD  C49  C48  C47  120.27  3.000
 HZD  H43  C49  C50  119.25  3.000
 HZD  H43  C49  C48  121.30  3.000
 HZD  C50  C49  C48  119.45  3.000
 HZD  H44  C50  C51  119.76  3.000
 HZD  H44  C50  C49  119.20  3.000
 HZD  C51  C50  C49  121.03  3.000
 HZD  H45  C51  C52  119.99  3.000
 HZD  H45  C51  C50  119.86  3.000
 HZD  C52  C51  C50  120.15  3.000
 HZD  H46  C52  C51  119.17  3.000
 HZD  H46  C52  C47  120.20  3.000
 HZD  C51  C52  C47  120.63  3.000
 HZD  C48  N02  C03  121.28  3.000
 HZD  C03  N02  C01  118.99  3.000
 HZD  C48  N02  C01  119.73  3.000
 HZD  C40  N08  C09  122.80  3.000
 HZD  C40  N08  C07  114.26  3.000
 HZD  C09  N08  C07  122.66  3.000
 HZD  H47  N12  C13  116.61  3.000
 HZD  H47  N12  C10  118.21  3.000
 HZD  C13  N12  C10  122.36  3.000
 HZD  H48  N24  C25  118.70  3.000
 HZD  H48  N24  C23  117.93  3.000
 HZD  C25  N24  C23  123.27  3.000
 HZD  H49  N35  C36  121.63  3.000
 HZD  H49  N35  C34  122.56  3.000
 HZD  C36  N35  C34  113.88  3.000
 HZD  H50  N38  C39  122.07  3.000
 HZD  H50  N38  C36  120.58  3.000
 HZD  C39  N38  C36  113.54  3.000
 HZD  C16  O15  C14  112.81  3.000
 HZD  C19  O18  C17  113.09  3.000
 HZD  C22  O21  C20  112.38  3.000
 HZD  C33  S32  C31   88.96  3.000
 HZD  C41  S42  C07   90.90  3.000
 HZD  H7   C06  H6   107.03  3.000
 HZD  H7   C06  C07  109.83  3.000
 HZD  H6   C06  C07  107.64  3.000
 HZD  H7   C06  C05  110.24  3.000
 HZD  H6   C06  C05  109.36  3.000
 HZD  C07  C06  C05  112.55  3.000
 HZD  H11  C13  H10  107.53  3.000
 HZD  H11  C13  N12  108.93  3.000
 HZD  H10  C13  N12  109.21  3.000
 HZD  H11  C13  C14  111.05  3.000
 HZD  H10  C13  C14  109.21  3.000
 HZD  N12  C13  C14  110.84  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
 HZD  CONST_01  C49  C48  N02  C03   180.00   0.0  0
 HZD  CONST_02  C47  C48  N02  C03     0.00   0.0  0
 HZD  CONST_03  C47  C05  C04  C03     0.00   0.0  0
 HZD  CONST_04  C52  C47  C05  C04   180.00   0.0  0
 HZD  CONST_05  C48  C47  C05  C04     0.00   0.0  0
 HZD  CONST_06  C48  N02  C03  C04     0.00   0.0  0
 HZD  CONST_07  C51  C52  C47  C05   180.00   0.0  0
 HZD  CONST_08  C49  C48  C47  C05   180.00   0.0  0
 HZD  CONST_09  N02  C48  C47  C05     0.00   0.0  0
 HZD  CONST_10  N02  C03  C04  C05     0.00   0.0  0
 HZD  CONST_11  C46  C40  N08  C07   180.00   0.0  0
 HZD  CONST_12  C41  C40  N08  C07     0.00   0.0  0
 HZD  CONST_13  C40  C41  S42  C07     0.00   0.0  0
 HZD  CONST_14  C43  C41  S42  C07   180.00   0.0  0
 HZD  CONST_15  S42  C07  N08  C40     0.00   0.0  0
 HZD  CONST_16  C44  C45  C46  C40     0.00   0.0  0
 HZD  CONST_17  C44  C43  C41  C40     0.00   0.0  0
 HZD  CONST_18  N08  C07  S42  C41     0.00   0.0  0
 HZD  CONST_19  C45  C46  C40  C41     0.00   0.0  0
 HZD  CONST_20  C45  C44  C43  C41     0.00   0.0  0
 HZD  CONST_21  N08  C40  C41  C43   180.00   0.0  0
 HZD  CONST_22  C46  C40  C41  C43     0.00   0.0  0
 HZD  CONST_23  C46  C45  C44  C43     0.00   0.0  0
 HZD  CONST_24  S42  C41  C43  C44   180.00   0.0  0
 HZD  CONST_25  N08  C40  C46  C45   180.00   0.0  0
 HZD  CONST_26  S42  C41  C40  C46   180.00   0.0  0
 HZD  CONST_27  C50  C51  C52  C47     0.00   0.0  0
 HZD  CONST_28  C50  C49  C48  C47     0.00   0.0  0
 HZD  CONST_29  C51  C50  C49  C48     0.00   0.0  0
 HZD  CONST_30  C51  C52  C47  C48     0.00   0.0  0
 HZD  CONST_31  C52  C51  C50  C49     0.00   0.0  0
 HZD  CONST_32  C52  C47  C48  C49     0.00   0.0  0
 HZD  CONST_33  N02  C48  C49  C50   180.00   0.0  0
 HZD  CONST_34  N02  C48  C47  C52   180.00   0.0  0
 HZD  CONST_35  S42  C41  C40  N08     0.00   0.0  0
 HZD  CONST_36  N38  C36  N35  C34     0.00   0.0  0
 HZD  CONST_37  N35  C36  N38  C39     0.00   0.0  0
 HZD  CONST_38  C49  C48  N02  C01     0.00   0.0  0
 HZD  CONST_39  C47  C48  N02  C01   180.00   0.0  0
 HZD  CONST_40  C04  C03  N02  C01   180.00   0.0  0
 HZD  CONST_41  C06  C05  C04  C03   180.00   0.0  0
 HZD  CONST_42  C52  C47  C05  C06     0.00   0.0  0
 HZD  CONST_43  C48  C47  C05  C06   180.00   0.0  0
 HZD  CONST_44  C40  N08  C07  C06   180.00   0.0  0
 HZD  CONST_45  C41  S42  C07  C06   180.00   0.0  0
 HZD  CONST_46  S42  C07  N08  C09   180.00   0.0  0
 HZD  CONST_47  C46  C40  N08  C09     0.00   0.0  0
 HZD  CONST_48  C41  C40  N08  C09   180.00   0.0  0
 HZD  CONST_49  O37  C36  N35  C34   180.00   0.0  0
 HZD  CONST_50  O37  C36  N38  C39   180.00   0.0  0
 HZD  CONST_51  H46  C52  C47  C05     0.00   0.0  0
 HZD  CONST_52  H4   C03  C04  C05   180.00   0.0  0
 HZD  CONST_53  H41  C45  C46  C40   180.00   0.0  0
 HZD  CONST_54  H39  C43  C41  C40   180.00   0.0  0
 HZD  CONST_55  H42  C46  C40  C41   180.00   0.0  0
 HZD  CONST_56  H40  C44  C43  C41   180.00   0.0  0
 HZD  CONST_57  H45  C51  C52  C47   180.00   0.0  0
 HZD  CONST_58  H43  C49  C48  C47   180.00   0.0  0
 HZD  CONST_59  H5   C04  C05  C47   180.00   0.0  0
 HZD  CONST_60  H44  C50  C49  C48   180.00   0.0  0
 HZD  CONST_62  H49  N35  C36  N38   180.00   0.0  0
 HZD  CONST_65  O26  C25  N24  C23     0.00   0.0  0
 HZD  CONST_66  C27  C25  N24  C23   180.00   0.0  0
 HZD  CONST_67  H47  N12  C10  C09     0.00   0.0  0
 HZD  CONST_68  H48  N24  C25  C27     0.00   0.0  0
 HZD  Var_01    C34  C33  S32  C31   -40.85  30.0  1
 HZD  Var_02    C07  C06  C05  C04  -105.06  30.0  2
 HZD  Var_03    N08  C07  C06  C05  -173.29  30.0  2
 HZD  Var_04    C07  N08  C09  C10    78.69  30.0  2
 HZD  Var_05    H1   C01  N02  C03  -120.80  30.0  2
 HZD  Var_06    C31  C30  C29  C28   177.15  30.0  3
 HZD  Var_07    O11  C10  C09  N08   -15.01  30.0  3
 HZD  Var_08    C14  C13  N12  C10   -92.48  30.0  3
 HZD  Var_09    C17  C16  O15  C14   173.87  30.0  3
 HZD  Var_10    C20  C19  O18  C17  -178.26  30.0  3
 HZD  Var_11    C23  C22  O21  C20  -179.86  30.0  2
 HZD  Var_12    C25  N24  C23  C22    84.56  30.0  3
 HZD  Var_13    C29  C28  C27  C25  -177.87  30.0  1
 HZD  Var_14    C30  C29  C28  C27  -179.78  30.0  3
 HZD  Var_15    N24  C25  C27  C28  -126.66  30.0  1
 HZD  Var_16    O15  C14  C13  N12    55.93  30.0  3
 HZD  Var_17    O21  C22  C23  N24    64.36  30.0  3
 HZD  Var_18    O18  C17  C16  O15    63.84  30.0  3
 HZD  Var_19    O21  C20  C19  O18    67.42  30.0  1
 HZD  Var_20    H12  C14  O15  C16    65.42  30.0  3
 HZD  Var_21    H16  C17  O18  C19    49.12  30.0  3
 HZD  Var_22    H20  C20  O21  C22    66.17  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
 HZD  chir_01  C31  C30  S32  C39  negativ
 HZD  chir_02  C34  N35  C39  C33  negativ
 HZD  chir_03  C39  N38  C31  C34  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
 HZD  plan-1  C07  0.020
 HZD  plan-1  C09  0.020
 HZD  plan-1  C40  0.020
 HZD  plan-1  C41  0.020
 HZD  plan-1  C43  0.020
 HZD  plan-1  C44  0.020
 HZD  plan-1  C45  0.020
 HZD  plan-1  C46  0.020
 HZD  plan-1  N08  0.020
 HZD  plan-1  S42  0.020
 HZD  plan-1  H39  0.020
 HZD  plan-1  H40  0.020
 HZD  plan-1  H41  0.020
 HZD  plan-1  H42  0.020
 HZD  plan-1  C06  0.020
 HZD  plan-2  C01  0.020
 HZD  plan-2  C03  0.020
 HZD  plan-2  C04  0.020
 HZD  plan-2  C05  0.020
 HZD  plan-2  C47  0.020
 HZD  plan-2  C48  0.020
 HZD  plan-2  C49  0.020
 HZD  plan-2  C50  0.020
 HZD  plan-2  C51  0.020
 HZD  plan-2  C52  0.020
 HZD  plan-2  N02  0.020
 HZD  plan-2  H4   0.020
 HZD  plan-2  H5   0.020
 HZD  plan-2  H43  0.020
 HZD  plan-2  H44  0.020
 HZD  plan-2  H45  0.020
 HZD  plan-2  H46  0.020
 HZD  plan-2  C06  0.020
 HZD  plan-3  C23  0.020
 HZD  plan-3  C25  0.020
 HZD  plan-3  C27  0.020
 HZD  plan-3  N24  0.020
 HZD  plan-3  O26  0.020
 HZD  plan-3  H48  0.020
 HZD  plan-4  C10  0.020
 HZD  plan-4  C09  0.020
 HZD  plan-4  N12  0.020
 HZD  plan-4  O11  0.020
 HZD  plan-4  H47  0.020
 HZD  plan-4  C13  0.020
 HZD  plan-5  C34  0.020
 HZD  plan-5  C36  0.020
 HZD  plan-5  C39  0.020
 HZD  plan-5  N35  0.020
 HZD  plan-5  N38  0.020
 HZD  plan-5  O37  0.020
 HZD  plan-5  H49  0.020
 HZD  plan-5  H50  0.020

