# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 28 12:24:32 2022
#   Inital geometry file: a 237 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@@H]1\C=C\C=C(/C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@@H](C)N(C)C(=O)CCSSC)[C@]3(C)O[C@H]3[C@H](C)[C@@H]4C[C@@]1(O)NC(=O)O4
#
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
 HZ0  HZ0  'None                     '  ligand  102  52  .  2022-08-10  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_HZ0
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
 HZ0  C10   C   CR6   0   0.152  26.5427  26.8788  46.2069
 HZ0  C15   C   CR6   0  -0.203  24.5967  26.8971  44.2222
 HZ0  C17   C   CR6   0   0.326  24.8629  25.7277  44.9225
 HZ0  C21   C   C     0   0.562  24.5947  23.5621  43.8374
 HZ0  C24   C   CH1   0  -0.032  26.7706  22.4907  43.2613
 HZ0  C28   C   CH1   0  -0.257  26.9371  20.8688  46.6101
 HZ0  C01   C   CH3   0  -0.397  33.0096  22.3126  48.8662
 HZ0  C03   C   CH1   0  -0.006  31.7811  22.1026  46.8539
 HZ0  C04   C   C1    0  -0.260  30.6010  22.9192  47.2815
 HZ0  C05   C   C1    0  -0.227  30.3887  24.1679  46.8542
 HZ0  C06   C   C1    0  -0.312  29.2458  24.9710  47.2496
 HZ0  C07   C   C     0   0.126  28.8681  26.1461  46.7215
 HZ0  C08   C   CH3   0  -0.725  29.5657  26.8465  45.5984
 HZ0  C09   C   CH2   0  -0.595  27.6360  26.8410  47.2457
 HZ0  C11   C   CR16  0  -0.453  26.2638  28.0485  45.5090
 HZ0  C12   C   CR6   0   0.479  25.2908  28.0757  44.5130
 HZ0  O13   O   O2    0  -0.454  24.9683  29.1549  43.7927
 HZ0  C14   C   CH3   0  -0.439  25.6549  30.3682  44.0429
 HZ0  CL1   CL  CL    0  -0.085  23.4154  26.8998  42.9693
 HZ0  C18   C   CR16  0  -0.331  25.8303  25.7245  45.9166
 HZ0  N19   N   NT    0  -0.533  24.1292  24.5518  44.6352
 HZ0  O22   O   O     0  -0.480  23.9431  22.5473  43.6463
 HZ0  C23   C   CH2   0  -0.618  25.9411  23.7588  43.1703
 HZ0  O25   O   O2    0  -0.467  26.9381  22.1964  44.6602
 HZ0  O27   O   O     0  -0.424  26.2640  20.0666  44.4413
 HZ0  C29   C   CH3   0  -0.685  26.6832  22.1413  47.4125
 HZ0  N30   N   NT    0  -0.445  26.3547  19.6529  47.1514
 HZ0  C31   C   CH3   0  -0.532  27.2845  18.5646  47.4091
 HZ0  C32   C   C     0   0.545  25.0373  19.3250  47.0389
 HZ0  O33   O   O     0  -0.474  24.6635  18.1686  47.1540
 HZ0  C34   C   CH2   0  -0.570  24.0057  20.4226  46.8756
 HZ0  C35   C   CH2   0  -0.574  23.5663  21.0224  48.2091
 HZ0  S36   S   S2    0  -0.038  22.9734  19.8339  49.4487
 HZ0  S37   S   S2    0  -0.054  21.3294  18.9986  48.5566
 HZ0  C38   C   CH3   0  -0.760  20.0107  20.1543  49.0139
 HZ0  C39   C   CT    0   0.262  28.1577  22.6170  42.6503
 HZ0  C40   C   CH3   0  -0.747  28.9293  23.8644  42.9909
 HZ0  O41   O   O2    0  -0.484  28.2063  22.1985  41.2961
 HZ0  C42   C   CH1   0   0.015  28.7995  21.3519  42.2687
 HZ0  C43   C   CH1   0  -0.358  30.2860  21.1090  42.1524
 HZ0  C44   C   CH3   0  -0.655  30.5286  20.1576  40.9805
 HZ0  C45   C   CH1   0   0.072  30.8091  20.5523  43.4775
 HZ0  C46   C   CH2   0  -0.506  30.7922  21.5698  44.5979
 HZ0  C47   C   CT    0   0.412  31.4062  20.9860  45.8551
 HZ0  O48   O   OH1   0  -0.652  30.4683  20.1009  46.4081
 HZ0  N49   N   NH1   0  -0.703  32.6257  20.3016  45.4863
 HZ0  C50   C   C     0   0.667  33.0014  19.9048  44.2510
 HZ0  O51   O   O     0  -0.496  34.0703  19.3855  44.0137
 HZ0  O52   O   O2    0  -0.468  32.1539  20.1185  43.2433
 HZ0  H1    H   HCH3  0   0.256  22.5622  25.3187  45.7669
 HZ0  H2    H   HCH3  0   0.251  22.0480  24.2298  44.4758
 HZ0  H3    H   HCH3  0   0.257  22.7916  23.5772  45.9453
 HZ0  H4    H   HCH1  0   0.280  26.2397  21.6720  42.7742
 HZ0  H5    H   HCH1  0   0.320  28.0205  20.7126  46.6510
 HZ0  H6    H   HCH3  0   0.240  33.5056  21.6940  49.6123
 HZ0  H7    H   HCH3  0   0.211  33.7601  22.9473  48.3825
 HZ0  H8    H   HCH3  0   0.215  32.2909  22.9624  49.3743
 HZ0  H9    H   HCH1  0   0.242  32.5066  22.7577  46.3462
 HZ0  H10   H   H     0   0.256  29.8992  22.4518  47.9683
 HZ0  H12   H   H     0   0.252  31.1068  24.6054  46.1670
 HZ0  H14   H   H     0   0.242  28.6420  24.5614  48.0545
 HZ0  H083  H   HCH3  0   0.250  30.4899  26.3621  45.2929
 HZ0  H081  H   HCH3  0   0.249  28.9197  26.9043  44.7190
 HZ0  H082  H   HCH3  0   0.245  29.7986  27.8762  45.8793
 HZ0  H091  H   HCH2  0   0.267  27.8921  27.8635  47.5382
 HZ0  H17   H   HCH2  0   0.271  27.2747  26.3295  48.1399
 HZ0  H18   H   HCR6  0   0.288  26.8226  28.9433  45.7513
 HZ0  H142  H   HCH3  0   0.265  25.2414  31.0992  43.3533
 HZ0  H141  H   HCH3  0   0.235  25.4996  30.7192  45.0658
 HZ0  H19   H   HCH3  0   0.235  26.7272  30.2728  43.8577
 HZ0  H20   H   HCR6  0   0.277  26.0322  24.8044  46.4499
 HZ0  H21   H   HCH2  0   0.291  26.4865  24.6073  43.5759
 HZ0  H22   H   HCH2  0   0.305  25.7602  23.9778  42.1134
 HZ0  H23   H   HCH3  0   0.256  26.8462  21.9361  48.4696
 HZ0  H24   H   HCH3  0   0.265  27.3885  22.9135  47.1159
 HZ0  H25   H   HCH3  0   0.243  25.6818  22.5472  47.2885
 HZ0  H313  H   HCH3  0   0.252  26.8654  17.8696  48.1304
 HZ0  H311  H   HCH3  0   0.235  27.5380  18.0116  46.5012
 HZ0  H312  H   HCH3  0   0.246  28.2007  18.9712  47.8308
 HZ0  H26   H   HCH2  0   0.271  24.3224  21.2468  46.2362
 HZ0  H27   H   HCH2  0   0.279  23.1392  19.9782  46.3856
 HZ0  H28   H   HCH2  0   0.293  24.3914  21.5249  48.7167
 HZ0  H29   H   HCH2  0   0.299  22.7942  21.7721  48.0329
 HZ0  H30   H   HCH3  0   0.276  19.0920  19.7709  48.5701
 HZ0  H31   H   HCH3  0   0.271  19.8918  20.2000  50.0936
 HZ0  H32   H   HCH3  0   0.272  20.2055  21.1472  48.6152
 HZ0  H33   H   HCH3  0   0.262  28.4984  24.7318  42.4889
 HZ0  H34   H   HCH3  0   0.249  28.9024  24.0564  44.0642
 HZ0  H35   H   HCH3  0   0.261  29.9725  23.7986  42.6916
 HZ0  H36   H   HCH1  0   0.252  28.2351  20.4360  42.4583
 HZ0  H431  H   HCH1  0   0.259  30.8008  22.0526  41.9467
 HZ0  H442  H   HCH3  0   0.246  31.5896  20.0093  40.7912
 HZ0  H441  H   HCH3  0   0.225  30.0763  19.1806  41.1640
 HZ0  H443  H   HCH3  0   0.240  30.0883  20.5629  40.0696
 HZ0  H37   H   HCH1  0   0.250  30.2159  19.6733  43.7601
 HZ0  H461  H   HCH2  0   0.268  31.3445  22.4628  44.2943
 HZ0  H38   H   HCH2  0   0.284  29.7718  21.8760  44.8178
 HZ0  H39   H   HOH1  0   0.452  30.8048  19.7577  47.2453
 HZ0  H40   H   HNH1  0   0.403  33.2979  20.1169  46.2174
 HZ0  C20   C   CH3   0  -0.545  22.8093  24.4048  45.2346
 HZ0  C26   C   C     0   0.615  26.6526  20.9816  45.1165
 HZ0  O02   O   O2    0  -0.502  32.3899  21.4470  47.9426

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
 HZ0  O41  C39   single    1.418  0.020  1.418
 HZ0  O41  C42   single    1.419  0.020  1.419
 HZ0  C40  C39   single    1.506  0.020  1.506
 HZ0  C44  C43   single    1.529  0.020  1.529
 HZ0  CL1  C15   single    1.722  0.020  1.722
 HZ0  C39  C42   single    1.469  0.020  1.469
 HZ0  C39  C24   single    1.521  0.020  1.521
 HZ0  C42  C43   single    1.511  0.020  1.511
 HZ0  O22  C21   double    1.221  0.020  1.221
 HZ0  C43  C45   single    1.530  0.020  1.530
 HZ0  C24  C23   single    1.518  0.020  1.518
 HZ0  C24  O25   single    1.439  0.020  1.439
 HZ0  C21  C23   single    1.515  0.020  1.515
 HZ0  C21  N19   single    1.354  0.020  1.354
 HZ0  O27  C26   double    1.202  0.020  1.202
 HZ0  C14  O13   single    1.416  0.020  1.416
 HZ0  C20  N19   single    1.457  0.020  1.457
 HZ0  N19  C17   single    1.415  0.020  1.415
 HZ0  C15  C17   single    1.389  0.020  1.389
 HZ0  C15  C12   aromatic  1.398  0.020  1.398
 HZ0  O13  C12   single    1.337  0.020  1.337
 HZ0  C45  O52   single    1.432  0.020  1.432
 HZ0  C45  C46   single    1.514  0.020  1.514
 HZ0  O52  C50   single    1.334  0.020  1.334
 HZ0  O25  C26   single    1.329  0.020  1.329
 HZ0  C17  C18   aromatic  1.387  0.020  1.387
 HZ0  C26  C28   single    1.525  0.020  1.525
 HZ0  C12  C11   aromatic  1.393  0.020  1.393
 HZ0  C46  C47   single    1.516  0.020  1.516
 HZ0  C50  O51   double    1.212  0.020  1.212
 HZ0  C50  N49   single    1.351  0.020  1.351
 HZ0  C18  C10   aromatic  1.387  0.020  1.387
 HZ0  C29  C28   single    1.526  0.020  1.526
 HZ0  C11  C10   single    1.390  0.020  1.390
 HZ0  C28  N30   single    1.453  0.020  1.453
 HZ0  C10  C09   single    1.509  0.020  1.509
 HZ0  C08  C07   single    1.496  0.020  1.496
 HZ0  C31  N30   single    1.454  0.020  1.454
 HZ0  N30  C32   single    1.362  0.020  1.362
 HZ0  N49  C47   single    1.446  0.020  1.446
 HZ0  C47  O48   single    1.403  0.020  1.403
 HZ0  C47  C03   single    1.544  0.020  1.544
 HZ0  C07  C09   single    1.508  0.020  1.508
 HZ0  C07  C06   double    1.343  0.020  1.343
 HZ0  C32  C34   single    1.515  0.020  1.515
 HZ0  C32  O33   double    1.221  0.020  1.221
 HZ0  C06  C05   single    1.452  0.020  1.452
 HZ0  C34  C35   single    1.527  0.020  1.527
 HZ0  C04  C03   single    1.497  0.020  1.497
 HZ0  C04  C05   double    1.337  0.020  1.337
 HZ0  C03  O02   single    1.409  0.020  1.409
 HZ0  O02  C01   single    1.409  0.020  1.409
 HZ0  C35  S36   single    1.817  0.020  1.817
 HZ0  S36  S37   single    2.049  0.020  2.049
 HZ0  S37  C38   single    1.812  0.020  1.812
 HZ0  C20  H1    single    0.970  0.020  1.090
 HZ0  C20  H2    single    0.970  0.020  1.090
 HZ0  C20  H3    single    0.970  0.020  1.090
 HZ0  C24  H4    single    0.970  0.020  1.090
 HZ0  C28  H5    single    0.970  0.020  1.090
 HZ0  C01  H6    single    0.970  0.020  1.090
 HZ0  C01  H7    single    0.970  0.020  1.090
 HZ0  C01  H8    single    0.970  0.020  1.090
 HZ0  C03  H9    single    0.970  0.020  1.090
 HZ0  C04  H10   single    0.930  0.020  1.080
 HZ0  C05  H12   single    0.930  0.020  1.080
 HZ0  C06  H14   single    0.930  0.020  1.080
 HZ0  C08  H083  single    0.970  0.020  1.090
 HZ0  C08  H081  single    0.970  0.020  1.090
 HZ0  C08  H082  single    0.970  0.020  1.090
 HZ0  C09  H091  single    0.970  0.020  1.090
 HZ0  C09  H17   single    0.970  0.020  1.090
 HZ0  C11  H18   single    0.930  0.020  1.080
 HZ0  C14  H142  single    0.970  0.020  1.090
 HZ0  C14  H141  single    0.970  0.020  1.090
 HZ0  C14  H19   single    0.970  0.020  1.090
 HZ0  C18  H20   single    0.930  0.020  1.080
 HZ0  C23  H21   single    0.970  0.020  1.090
 HZ0  C23  H22   single    0.970  0.020  1.090
 HZ0  C29  H23   single    0.970  0.020  1.090
 HZ0  C29  H24   single    0.970  0.020  1.090
 HZ0  C29  H25   single    0.970  0.020  1.090
 HZ0  C31  H313  single    0.970  0.020  1.090
 HZ0  C31  H311  single    0.970  0.020  1.090
 HZ0  C31  H312  single    0.970  0.020  1.090
 HZ0  C34  H26   single    0.970  0.020  1.090
 HZ0  C34  H27   single    0.970  0.020  1.090
 HZ0  C35  H28   single    0.970  0.020  1.090
 HZ0  C35  H29   single    0.970  0.020  1.090
 HZ0  C38  H30   single    0.970  0.020  1.090
 HZ0  C38  H31   single    0.970  0.020  1.090
 HZ0  C38  H32   single    0.970  0.020  1.090
 HZ0  C40  H33   single    0.970  0.020  1.090
 HZ0  C40  H34   single    0.970  0.020  1.090
 HZ0  C40  H35   single    0.970  0.020  1.090
 HZ0  C42  H36   single    0.970  0.020  1.090
 HZ0  C43  H431  single    0.970  0.020  1.090
 HZ0  C44  H442  single    0.970  0.020  1.090
 HZ0  C44  H441  single    0.970  0.020  1.090
 HZ0  C44  H443  single    0.970  0.020  1.090
 HZ0  C45  H37   single    0.970  0.020  1.090
 HZ0  C46  H461  single    0.970  0.020  1.090
 HZ0  C46  H38   single    0.970  0.020  1.090
 HZ0  O48  H39   single    0.850  0.020  0.980
 HZ0  N49  H40   single    0.860  0.020  1.020

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
 HZ0  C18   C10  C11   119.47  3.000
 HZ0  C11   C10  C09   120.80  3.000
 HZ0  C18   C10  C09   119.70  3.000
 HZ0  CL1   C15  C12   119.37  3.000
 HZ0  C12   C15  C17   120.64  3.000
 HZ0  CL1   C15  C17   119.98  3.000
 HZ0  N19   C17  C18   120.34  3.000
 HZ0  C18   C17  C15   119.80  3.000
 HZ0  N19   C17  C15   119.85  3.000
 HZ0  C23   C21  O22   120.87  3.000
 HZ0  C23   C21  N19   118.04  3.000
 HZ0  O22   C21  N19   121.09  3.000
 HZ0  H4    C24  C39   109.08  3.000
 HZ0  H4    C24  O25   109.71  3.000
 HZ0  C39   C24  O25   107.54  3.000
 HZ0  H4    C24  C23   109.52  3.000
 HZ0  O25   C24  C23   107.02  3.000
 HZ0  C39   C24  C23   113.89  3.000
 HZ0  H5    C28  N30   105.26  3.000
 HZ0  H5    C28  C29   105.30  3.000
 HZ0  N30   C28  C29   115.81  3.000
 HZ0  H5    C28  C26   103.40  3.000
 HZ0  N30   C28  C26   110.62  3.000
 HZ0  C29   C28  C26   114.99  3.000
 HZ0  H8    C01  H7    108.11  3.000
 HZ0  H8    C01  H6    108.57  3.000
 HZ0  H7    C01  H6    108.65  3.000
 HZ0  H8    C01  O02   112.35  3.000
 HZ0  H7    C01  O02   111.58  3.000
 HZ0  H6    C01  O02   107.48  3.000
 HZ0  H9    C03  C47   106.97  3.000
 HZ0  H9    C03  C04   109.05  3.000
 HZ0  C47   C03  C04   112.81  3.000
 HZ0  H9    C03  O02   110.38  3.000
 HZ0  C04   C03  O02   111.93  3.000
 HZ0  C47   C03  O02   105.55  3.000
 HZ0  H10   C04  C05   120.06  3.000
 HZ0  H10   C04  C03   117.04  3.000
 HZ0  C05   C04  C03   122.90  3.000
 HZ0  H12   C05  C06   118.04  3.000
 HZ0  H12   C05  C04   118.26  3.000
 HZ0  C06   C05  C04   123.69  3.000
 HZ0  H14   C06  C07   117.71  3.000
 HZ0  H14   C06  C05   115.52  3.000
 HZ0  C07   C06  C05   126.77  3.000
 HZ0  C09   C07  C08   115.22  3.000
 HZ0  C09   C07  C06   119.76  3.000
 HZ0  C08   C07  C06   125.01  3.000
 HZ0  H082  C08  H081  106.44  3.000
 HZ0  H082  C08  H083  108.12  3.000
 HZ0  H081  C08  H083  107.46  3.000
 HZ0  H082  C08  C07   110.34  3.000
 HZ0  H081  C08  C07   110.68  3.000
 HZ0  H083  C08  C07   113.50  3.000
 HZ0  H17   C09  H091  107.24  3.000
 HZ0  H17   C09  C07   109.83  3.000
 HZ0  H091  C09  C07   109.41  3.000
 HZ0  H17   C09  C10   109.62  3.000
 HZ0  H091  C09  C10   109.28  3.000
 HZ0  C07   C09  C10   111.36  3.000
 HZ0  H18   C11  C12   120.31  3.000
 HZ0  H18   C11  C10   118.66  3.000
 HZ0  C12   C11  C10   121.03  3.000
 HZ0  O13   C12  C11   124.72  3.000
 HZ0  C11   C12  C15   118.62  3.000
 HZ0  O13   C12  C15   116.65  3.000
 HZ0  C14   O13  C12   118.65  3.000
 HZ0  H19   C14  H141  109.04  3.000
 HZ0  H19   C14  H142  108.95  3.000
 HZ0  H141  C14  H142  108.90  3.000
 HZ0  H19   C14  O13   111.78  3.000
 HZ0  H141  C14  O13   111.82  3.000
 HZ0  H142  C14  O13   106.24  3.000
 HZ0  H20   C18  C17   119.02  3.000
 HZ0  H20   C18  C10   120.56  3.000
 HZ0  C17   C18  C10   120.41  3.000
 HZ0  C21   N19  C20   118.70  3.000
 HZ0  C20   N19  C17   118.03  3.000
 HZ0  C21   N19  C17   123.28  3.000
 HZ0  H22   C23  H21   106.68  3.000
 HZ0  H22   C23  C24   108.38  3.000
 HZ0  H21   C23  C24   110.82  3.000
 HZ0  H22   C23  C21   107.72  3.000
 HZ0  H21   C23  C21   112.51  3.000
 HZ0  C24   C23  C21   110.53  3.000
 HZ0  C26   O25  C24   119.71  3.000
 HZ0  H25   C29  H24   107.53  3.000
 HZ0  H25   C29  H23   108.58  3.000
 HZ0  H24   C29  H23   107.55  3.000
 HZ0  H25   C29  C28   113.87  3.000
 HZ0  H24   C29  C28   109.94  3.000
 HZ0  H23   C29  C28   109.18  3.000
 HZ0  C32   N30  C31   116.92  3.000
 HZ0  C32   N30  C28   123.94  3.000
 HZ0  C31   N30  C28   115.85  3.000
 HZ0  H312  C31  H311  108.42  3.000
 HZ0  H312  C31  H313  107.88  3.000
 HZ0  H311  C31  H313  108.52  3.000
 HZ0  H312  C31  N30   109.12  3.000
 HZ0  H311  C31  N30   112.31  3.000
 HZ0  H313  C31  N30   110.48  3.000
 HZ0  C34   C32  O33   119.20  3.000
 HZ0  O33   C32  N30   121.09  3.000
 HZ0  C34   C32  N30   119.54  3.000
 HZ0  H27   C34  H26   105.99  3.000
 HZ0  H27   C34  C35   108.90  3.000
 HZ0  H26   C34  C35   107.39  3.000
 HZ0  H27   C34  C32   107.12  3.000
 HZ0  H26   C34  C32   114.40  3.000
 HZ0  C35   C34  C32   112.73  3.000
 HZ0  H29   C35  H28   107.09  3.000
 HZ0  H29   C35  S36   109.21  3.000
 HZ0  H28   C35  S36   103.33  3.000
 HZ0  H29   C35  C34   109.43  3.000
 HZ0  H28   C35  C34   111.68  3.000
 HZ0  S36   C35  C34   115.65  3.000
 HZ0  S37   S36  C35   103.38  3.000
 HZ0  C38   S37  S36   102.36  3.000
 HZ0  H32   C38  H31   110.20  3.000
 HZ0  H32   C38  H30   108.84  3.000
 HZ0  H31   C38  H30   109.08  3.000
 HZ0  H32   C38  S37   111.06  3.000
 HZ0  H31   C38  S37   110.92  3.000
 HZ0  H30   C38  S37   106.64  3.000
 HZ0  C42   C39  O41    58.86  3.000
 HZ0  C42   C39  C40   123.25  3.000
 HZ0  O41   C39  C40   116.29  3.000
 HZ0  C42   C39  C24   115.55  3.000
 HZ0  C40   C39  C24   116.43  3.000
 HZ0  O41   C39  C24   112.97  3.000
 HZ0  H35   C40  H34   107.77  3.000
 HZ0  H35   C40  H33   107.48  3.000
 HZ0  H34   C40  H33   107.64  3.000
 HZ0  H35   C40  C39   112.29  3.000
 HZ0  H34   C40  C39   110.85  3.000
 HZ0  H33   C40  C39   110.63  3.000
 HZ0  C42   O41  C39    62.35  3.000
 HZ0  H36   C42  C43   112.77  3.000
 HZ0  H36   C42  O41   113.77  3.000
 HZ0  C43   C42  O41   117.03  3.000
 HZ0  H36   C42  C39   116.82  3.000
 HZ0  C43   C42  C39   126.04  3.000
 HZ0  O41   C42  C39    58.78  3.000
 HZ0  H431  C43  C45   108.40  3.000
 HZ0  H431  C43  C44   108.53  3.000
 HZ0  C45   C43  C44   112.54  3.000
 HZ0  H431  C43  C42   109.80  3.000
 HZ0  C45   C43  C42   109.17  3.000
 HZ0  C44   C43  C42   108.38  3.000
 HZ0  H443  C44  H441  107.80  3.000
 HZ0  H443  C44  H442  107.42  3.000
 HZ0  H441  C44  H442  108.13  3.000
 HZ0  H443  C44  C43   110.19  3.000
 HZ0  H441  C44  C43   111.23  3.000
 HZ0  H442  C44  C43   111.90  3.000
 HZ0  H37   C45  O52   107.88  3.000
 HZ0  H37   C45  C46   109.98  3.000
 HZ0  O52   C45  C46   109.58  3.000
 HZ0  H37   C45  C43   109.25  3.000
 HZ0  C46   C45  C43   113.13  3.000
 HZ0  O52   C45  C43   106.84  3.000
 HZ0  H38   C46  H461  107.47  3.000
 HZ0  H38   C46  C47   108.71  3.000
 HZ0  H461  C46  C47   109.90  3.000
 HZ0  H38   C46  C45   110.45  3.000
 HZ0  H461  C46  C45   109.75  3.000
 HZ0  C47   C46  C45   110.52  3.000
 HZ0  N49   C47  O48   111.45  3.000
 HZ0  O48   C47  C46   107.39  3.000
 HZ0  N49   C47  C46   108.19  3.000
 HZ0  O48   C47  C03   111.32  3.000
 HZ0  N49   C47  C03   107.60  3.000
 HZ0  C46   C47  C03   110.87  3.000
 HZ0  H39   O48  C47   109.45  3.000
 HZ0  H40   N49  C50   115.03  3.000
 HZ0  H40   N49  C47   117.58  3.000
 HZ0  C50   N49  C47   127.36  3.000
 HZ0  O52   C50  O51   118.76  3.000
 HZ0  O51   C50  N49   123.39  3.000
 HZ0  O52   C50  N49   117.84  3.000
 HZ0  C50   O52  C45   121.43  3.000
 HZ0  H3    C20  H2    108.71  3.000
 HZ0  H3    C20  H1    108.38  3.000
 HZ0  H2    C20  H1    108.52  3.000
 HZ0  H3    C20  N19   111.05  3.000
 HZ0  H2    C20  N19   111.27  3.000
 HZ0  H1    C20  N19   108.83  3.000
 HZ0  O27   C26  O25   124.94  3.000
 HZ0  O25   C26  C28   111.34  3.000
 HZ0  O27   C26  C28   123.67  3.000
 HZ0  C03   O02  C01   114.23  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
 HZ0  CONST_01  C15   C17  C18  C10     0.00   0.0  0
 HZ0  CONST_02  C15   C12  C11  C10     0.00   0.0  0
 HZ0  CONST_03  C11   C12  C15  C17     0.00   0.0  0
 HZ0  CONST_04  C11   C10  C18  C17     0.00   0.0  0
 HZ0  CONST_05  C18   C17  C15  C12     0.00   0.0  0
 HZ0  CONST_06  C18   C10  C11  C12     0.00   0.0  0
 HZ0  CONST_07  C23   C21  N19  C17     0.00   0.0  0
 HZ0  CONST_10  O13   C12  C11  C10   180.00   0.0  0
 HZ0  CONST_11  O13   C12  C15  C17   180.00   0.0  0
 HZ0  CONST_12  CL1   C15  C12  C11   180.00   0.0  0
 HZ0  CONST_13  N19   C17  C15  CL1     0.00   0.0  0
 HZ0  CONST_14  C18   C17  C15  CL1   180.00   0.0  0
 HZ0  CONST_15  O22   C21  N19  C17   180.00   0.0  0
 HZ0  CONST_16  C23   C21  N19  C20   180.00   0.0  0
 HZ0  CONST_19  H20   C18  C17  C15   180.00   0.0  0
 HZ0  CONST_20  H18   C11  C12  C15   180.00   0.0  0
 HZ0  CONST_21  O22   C21  N19  C20     0.00   0.0  0
 HZ0  CONST_24  C34   C32  N30  C31   180.00   0.0  0
 HZ0  CONST_25  O33   C32  N30  C31     0.00   0.0  0
 HZ0  Var_01    C06   C05  C04  C03   179.52   0.0  0
 HZ0  Var_02    C09   C07  C06  C05   179.25   0.0  0
 HZ0  Var_03    C06   C07  C09  C10  -113.01  30.0  1
 HZ0  Var_04    N19   C21  C23  C24   136.39  30.0  1
 HZ0  Var_05    C07   C06  C05  C04  -169.81  30.0  1
 HZ0  Var_06    C18   C10  C09  C07    74.44  30.0  1
 HZ0  Var_07    N49   C50  O52  C45    -9.89  30.0  1
 HZ0  Var_08    O52   C50  N49  C47    -2.24  30.0  1
 HZ0  Var_09    H10   C04  C05  C06    -0.31   0.0  0
 HZ0  Var_10    H14   C06  C07  C09    -0.44   0.0  0
 HZ0  Var_11    H1    C20  N19  C17     5.04  30.0  3
 HZ0  Var_12    H33   C40  C39  C24   -71.49  30.0  3
 HZ0  Var_13    H083  C08  C07  C06    -5.69  30.0  3
 HZ0  Var_14    O27   C26  O25  C24     0.75  30.0  3
 HZ0  Var_15    H6    C01  O02  C03  -175.70  30.0  3
 HZ0  Var_16    H142  C14  O13  C12   179.83  30.0  3
 HZ0  Var_17    C35   C34  C32  N30   -84.36  30.0  3
 HZ0  Var_18    S36   C35  C34  C32   -53.67  30.0  3
 HZ0  Var_19    H313  C31  N30  C28   158.69  30.0  3
 HZ0  Var_20    H30   C38  S37  S36  -179.94  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
 HZ0  chir_01  C24  C39  C23  O25  positiv
 HZ0  chir_02  C28  N30  C29  C26  positiv
 HZ0  chir_03  C03  C47  C04  O02  negativ
 HZ0  chir_06  C43  C44  C42  C45  negativ
 HZ0  chir_07  C45  O52  C46  C43  negativ
 HZ0  chir_08  C47  N49  C46  C03  positiv
 HZ0  chir_09  C39  C40  C42  C24  both
 HZ0  chir_10  C42  O41  C39  C43  both

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
 HZ0  plan-1  C28  0.020
 HZ0  plan-1  O25  0.020
 HZ0  plan-1  O27  0.020
 HZ0  plan-1  C26  0.020
 HZ0  plan-2  C05  0.020
 HZ0  plan-2  C06  0.020
 HZ0  plan-2  C07  0.020
 HZ0  plan-2  C08  0.020
 HZ0  plan-2  C09  0.020
 HZ0  plan-2  H14  0.020
 HZ0  plan-3  C03  0.020
 HZ0  plan-3  C04  0.020
 HZ0  plan-3  C05  0.020
 HZ0  plan-3  C06  0.020
 HZ0  plan-3  H10  0.020
 HZ0  plan-3  H12  0.020
 HZ0  plan-4  C10  0.020
 HZ0  plan-4  C15  0.020
 HZ0  plan-4  C17  0.020
 HZ0  plan-4  C09  0.020
 HZ0  plan-4  C11  0.020
 HZ0  plan-4  C12  0.020
 HZ0  plan-4  O13  0.020
 HZ0  plan-4  CL1  0.020
 HZ0  plan-4  C18  0.020
 HZ0  plan-4  N19  0.020
 HZ0  plan-4  H18  0.020
 HZ0  plan-4  H20  0.020
 HZ0  plan-5  C28  0.020
 HZ0  plan-5  N30  0.020
 HZ0  plan-5  C31  0.020
 HZ0  plan-5  C32  0.020
 HZ0  plan-5  O33  0.020
 HZ0  plan-5  C34  0.020
 HZ0  plan-6  C17  0.020
 HZ0  plan-6  C21  0.020
 HZ0  plan-6  N19  0.020
 HZ0  plan-6  O22  0.020
 HZ0  plan-6  C23  0.020
 HZ0  plan-6  C20  0.020
 HZ0  plan-7  C47  0.020
 HZ0  plan-7  N49  0.020
 HZ0  plan-7  C50  0.020
 HZ0  plan-7  H40  0.020
 HZ0  plan-8  N49  0.020
 HZ0  plan-8  C50  0.020
 HZ0  plan-8  O51  0.020
 HZ0  plan-8  O52  0.020

