# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 16 17:23:18 2020
#   Inital geometry file: a 241 line input string
#   Ligand name: "(4~{R})-~{N}-[(2,6-dimethylphenyl)methyl]-3-[(2~{S},3~{S})-3-[[(2~{S})-2-[(7-methoxy-1-benzofuran-2-yl)carbonylamino]-2-[(3~{R})-oxolan-3-yl]ethanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc2cc(oc12)C(=O)N[C@@H]([C@H]3CCOC3)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C(=O)N5CSC(C)(C)[C@H]5C(=O)NCc6c(C)cccc6C
#
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
 8Z0  8Z0  "(4R)-N-[(2,6-dimethylphenyl)methyl]-3-[(2S,3S)-3-[[(2S)-2-[(7-methoxy-1-benzofuran-2-yl)carbonylamino]-2-[(3R)-oxolan-3-yl]ethanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide"  peptide  102  54  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_8Z0
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
 8Z0  C1   C  CR6   0   0.298  -5.4295  -2.9408   0.1622
 8Z0  C2   C  CR16  0  -0.408  -6.0920  -4.0579  -0.3228
 8Z0  C3   C  CR16  0  -0.254  -6.6631  -4.0644  -1.6086
 8Z0  C4   C  CR16  0  -0.358  -6.5951  -2.9768  -2.4509
 8Z0  C5   C  CR56  0   0.057  -5.9254  -1.8403  -1.9786
 8Z0  C6   C  CR56  0   0.337  -5.3707  -1.8474  -0.7029
 8Z0  C7   C  CH3   0  -0.438  -4.8778  -3.9199   2.2377
 8Z0  C8   C  CR15  0  -0.353  -5.6095  -0.5503  -2.5144
 8Z0  C9   C  CR5   0   0.253  -4.9092   0.0913  -1.5516
 8Z0  C10  C  C     0   0.498  -4.2831   1.4240  -1.5758
 8Z0  O1   O  O2    0  -0.460  -4.8434  -2.8105   1.3587
 8Z0  O3   O  O     0  -0.471  -4.2976   2.0897  -2.5995
 8Z0  O7   O  O     0  -0.460  -4.7635  -0.6749  -0.4402
 8Z0  C11  C  CH1   0  -0.268  -2.9608   3.0376  -0.2565
 8Z0  N2   N  NH1   0  -0.653  -3.7234   1.8166  -0.4145
 8Z0  C12  C  CR15  0  -0.281  -3.6075   4.0245   0.7139
 8Z0  C13  C  CH2   0  -0.475  -5.0092   4.4632   0.2449
 8Z0  C15  C  CH2   0  -0.157  -3.8676   3.4756   2.1350
 8Z0  C16  C  C     0   0.594  -1.5412   2.6468   0.1608
 8Z0  C14  C  CH2   0  -0.172  -5.9368   3.7992   1.2522
 8Z0  O    O  O     0  -0.467  -1.1784   2.6819   1.3275
 8Z0  O8   O  O     0  -0.495  -5.2057   3.7990   2.4598
 8Z0  C26  C  C     0   0.532   2.9492   2.2102  -0.1951
 8Z0  N3   N  NH1   0  -0.634  -0.7632   2.2166  -0.8422
 8Z0  O4   O  O     0  -0.484   3.7623   1.8134  -1.0210
 8Z0  C25  C  CH1   0  -0.072   1.6207   2.7801  -0.6730
 8Z0  C19  C  CR6   0   0.163  -0.2085  -0.5459  -1.6061
 8Z0  C18  C  CH2   0  -0.578   0.8162   0.5531  -1.6679
 8Z0  C22  C  CR16  0  -0.260  -2.1151  -2.5923  -1.4749
 8Z0  C17  C  CH1   0  -0.090   0.5530   1.6559  -0.6366
 8Z0  O2   O  OH1   0  -0.658   1.7580   3.3283  -1.9484
 8Z0  C20  C  CR16  0  -0.331  -1.2437  -0.6154  -2.5337
 8Z0  C24  C  CR16  0  -0.319  -0.1411  -1.5191  -0.6100
 8Z0  C21  C  CR16  0  -0.231  -2.1883  -1.6323  -2.4738
 8Z0  C23  C  CR16  0  -0.240  -1.0883  -2.5311  -0.5410
 8Z0  C32  C  C     0   0.584   3.9917  -0.1596   1.2882
 8Z0  N4   N  NT    0  -0.450   3.1600   2.1030   1.1269
 8Z0  O5   O  O     0  -0.466   2.8566  -0.6047   1.3319
 8Z0  C27  C  CH1   0  -0.173   4.2851   1.3146   1.5856
 8Z0  C28  C  CT    0  -0.246   4.4712   1.6306   3.0828
 8Z0  C31  C  CH2   0  -0.432   2.2663   2.6229   2.1553
 8Z0  C29  C  CH3   0  -0.622   5.2175   2.9533   3.2342
 8Z0  C30  C  CH3   0  -0.652   5.1753   0.5342   3.8674
 8Z0  S2   S  S2    0   0.039   2.7509   1.7935   3.6824
 8Z0  C33  C  CH2   0  -0.364   5.0130  -2.2986   0.6328
 8Z0  C35  C  CR6   0   0.101   5.8356  -2.3492  -1.7393
 8Z0  C36  C  CR16  0  -0.322   6.8303  -2.6321  -2.6707
 8Z0  C37  C  CR16  0  -0.234   8.0430  -3.1730  -2.2724
 8Z0  C38  C  CR16  0  -0.322   8.2751  -3.4317  -0.9315
 8Z0  C39  C  CR6   0   0.092   7.3008  -3.1589   0.0261
 8Z0  C40  C  CH3   0  -0.749   7.5906  -3.4409   1.4751
 8Z0  C34  C  CR6   0  -0.017   6.0734  -2.6248  -0.3853
 8Z0  H1   H  HCR6  0   0.289  -6.1776  -4.9490   0.2843
 8Z0  H2   H  HCR6  0   0.262  -7.1692  -4.9632  -1.9351
 8Z0  H3   H  HCR6  0   0.258  -7.0371  -2.9998  -3.4376
 8Z0  H4   H  HCH3  0   0.262  -4.3663  -3.6095   3.1448
 8Z0  H5   H  HCH3  0   0.233  -5.9015  -4.2078   2.4883
 8Z0  H6   H  HCH3  0   0.232  -4.3593  -4.7852   1.8175
 8Z0  H7   H  HCR5  0   0.277  -5.8607  -0.1651  -3.4892
 8Z0  H8   H  HCH1  0   0.301  -2.9154   3.5168  -1.2362
 8Z0  H9   H  HNH1  0   0.413  -3.7344   1.1737   0.3624
 8Z0  H10  H  HCR5  0   0.273  -2.9468   4.8917   0.7639
 8Z0  H12  H  HCH2  0   0.251  -5.1011   5.5483   0.3044
 8Z0  H13  H  HCH2  0   0.247  -5.2293   4.1742  -0.7828
 8Z0  H16  H  HCH2  0   0.198  -3.7164   2.3904   2.1893
 8Z0  H17  H  HCH2  0   0.235  -3.2159   3.9281   2.8817
 8Z0  H20  H  HCH2  0   0.234  -6.8715   4.3391   1.4093
 8Z0  H21  H  HCH2  0   0.198  -6.1855   2.7765   0.9371
 8Z0  H15  H  HNH1  0   0.404  -1.1092   2.2806  -1.7874
 8Z0  H39  H  HCH1  0   0.280   1.2866   3.5835  -0.0089
 8Z0  H32  H  HCH2  0   0.281   1.8077   0.1390  -1.4800
 8Z0  H33  H  HCH2  0   0.261   0.8359   0.9853  -2.6718
 8Z0  H36  H  HCR6  0   0.247  -2.8471  -3.3882  -1.4282
 8Z0  H14  H  HCH1  0   0.276   0.5655   1.1964   0.3548
 8Z0  H22  H  HOH1  0   0.450   2.4449   2.8295  -2.4107
 8Z0  H31  H  HCR6  0   0.246  -1.3099   0.1241  -3.3240
 8Z0  H38  H  HCR6  0   0.259   0.6693  -1.4873   0.1093
 8Z0  H34  H  HCR6  0   0.258  -2.9789  -1.6748  -3.2111
 8Z0  H37  H  HCR6  0   0.249  -1.0195  -3.2788   0.2390
 8Z0  H11  H  HCH1  0   0.301   5.1933   1.6214   1.0598
 8Z0  H18  H  HCH2  0   0.292   2.3775   3.7048   2.2463
 8Z0  H19  H  HCH2  0   0.303   1.2185   2.3973   1.9634
 8Z0  H23  H  HCH3  0   0.249   4.7369   3.7671   2.6901
 8Z0  H24  H  HCH3  0   0.249   5.2747   3.2387   4.2840
 8Z0  H25  H  HCH3  0   0.242   6.2363   2.8539   2.8536
 8Z0  H28  H  HCH3  0   0.248   6.1766   0.3631   3.4688
 8Z0  H29  H  HCH3  0   0.258   5.2879   0.8378   4.9083
 8Z0  H30  H  HCH3  0   0.252   4.6311  -0.4094   3.8518
 8Z0  H26  H  HCH2  0   0.270   5.1243  -2.9131   1.5282
 8Z0  H27  H  HCH2  0   0.269   4.0188  -2.5108   0.2404
 8Z0  H35  H  HNH1  0   0.403   5.9675  -0.4339   0.9301
 8Z0  H40  H  HCH3  0   0.246   3.6941  -2.4366  -1.9892
 8Z0  H41  H  HCH3  0   0.255   4.3084  -0.8137  -1.7189
 8Z0  H42  H  HCH3  0   0.254   4.5424  -1.5949  -3.2773
 8Z0  H44  H  HCR6  0   0.252   8.8074  -3.3901  -3.0075
 8Z0  H45  H  HCR6  0   0.246   9.2249  -3.8486  -0.6190
 8Z0  H46  H  HCH3  0   0.241   7.4551  -2.5582   2.1025
 8Z0  H47  H  HCH3  0   0.252   6.9401  -4.2200   1.8767
 8Z0  H48  H  HCH3  0   0.256   8.6182  -3.7760   1.6051
 8Z0  N5   N  NH1   0  -0.625   5.0695  -0.8891   0.9778
 8Z0  H43  H  HCR6  0   0.247   6.6504  -2.4265  -3.7191
 8Z0  C41  C  CH3   0  -0.764   4.5301  -1.7667  -2.2021

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
 8Z0  C14  C13  single    1.522  0.020  1.522
 8Z0  C14  O8   single    1.412  0.020  1.412
 8Z0  C13  C12  single    1.542  0.020  1.542
 8Z0  S2   C28  single    1.829  0.020  1.829
 8Z0  S2   C31  single    1.804  0.020  1.804
 8Z0  O8   C15  single    1.414  0.020  1.414
 8Z0  C15  C12  single    1.545  0.020  1.545
 8Z0  C29  C28  single    1.526  0.020  1.526
 8Z0  C30  C28  single    1.521  0.020  1.521
 8Z0  C12  C11  single    1.528  0.020  1.528
 8Z0  C28  C27  single    1.541  0.020  1.541
 8Z0  C31  N4   single    1.458  0.020  1.458
 8Z0  O    C16  double    1.222  0.020  1.222
 8Z0  C11  C16  single    1.530  0.020  1.530
 8Z0  C11  N2   single    1.448  0.020  1.448
 8Z0  C27  N4   single    1.448  0.020  1.448
 8Z0  C27  C32  single    1.532  0.020  1.532
 8Z0  C16  N3   single    1.340  0.020  1.340
 8Z0  N4   C26  single    1.343  0.020  1.343
 8Z0  N2   C10  single    1.348  0.020  1.348
 8Z0  O5   C32  double    1.220  0.020  1.220
 8Z0  C32  N5   single    1.338  0.020  1.338
 8Z0  N3   C17  single    1.445  0.020  1.445
 8Z0  N5   C33  single    1.452  0.020  1.452
 8Z0  C26  C25  single    1.523  0.020  1.523
 8Z0  C26  O4   double    1.225  0.020  1.225
 8Z0  C25  C17  single    1.551  0.020  1.551
 8Z0  C25  O2   single    1.395  0.020  1.395
 8Z0  C10  O3   double    1.221  0.020  1.221
 8Z0  C10  C9   single    1.473  0.020  1.473
 8Z0  C17  C18  single    1.533  0.020  1.533
 8Z0  O7   C9   aromatic  1.358  0.020  1.358
 8Z0  O7   C6   aromatic  1.346  0.020  1.346
 8Z0  C33  C34  single    1.506  0.020  1.506
 8Z0  O1   C7   single    1.416  0.020  1.416
 8Z0  O1   C1   single    1.339  0.020  1.339
 8Z0  C40  C39  single    1.504  0.020  1.504
 8Z0  C9   C8   aromatic  1.352  0.020  1.352
 8Z0  C6   C1   aromatic  1.396  0.020  1.396
 8Z0  C6   C5   aromatic  1.391  0.020  1.391
 8Z0  C1   C2   aromatic  1.386  0.020  1.386
 8Z0  C18  C19  single    1.504  0.020  1.504
 8Z0  C24  C19  aromatic  1.394  0.020  1.394
 8Z0  C24  C23  aromatic  1.388  0.020  1.388
 8Z0  C34  C39  aromatic  1.400  0.020  1.400
 8Z0  C34  C35  aromatic  1.402  0.020  1.402
 8Z0  C8   C5   aromatic  1.432  0.020  1.432
 8Z0  C39  C38  aromatic  1.393  0.020  1.393
 8Z0  C19  C20  aromatic  1.392  0.020  1.392
 8Z0  C23  C22  aromatic  1.389  0.020  1.389
 8Z0  C5   C4   aromatic  1.401  0.020  1.401
 8Z0  C2   C3   aromatic  1.407  0.020  1.407
 8Z0  C20  C21  aromatic  1.389  0.020  1.389
 8Z0  C41  C35  single    1.503  0.020  1.503
 8Z0  C22  C21  aromatic  1.387  0.020  1.387
 8Z0  C35  C36  aromatic  1.392  0.020  1.392
 8Z0  C38  C37  aromatic  1.385  0.020  1.385
 8Z0  C4   C3   aromatic  1.377  0.020  1.377
 8Z0  C36  C37  aromatic  1.386  0.020  1.386
 8Z0  C2   H1   single    0.930  0.020  1.080
 8Z0  C3   H2   single    0.930  0.020  1.080
 8Z0  C4   H3   single    0.930  0.020  1.080
 8Z0  C7   H4   single    0.970  0.020  1.090
 8Z0  C7   H5   single    0.970  0.020  1.090
 8Z0  C7   H6   single    0.970  0.020  1.090
 8Z0  C8   H7   single    0.930  0.020  1.080
 8Z0  C11  H8   single    0.970  0.020  1.090
 8Z0  N2   H9   single    0.860  0.020  1.020
 8Z0  C12  H10  single    0.970  0.020  1.090
 8Z0  C27  H11  single    0.970  0.020  1.090
 8Z0  C13  H12  single    0.970  0.020  1.090
 8Z0  C13  H13  single    0.970  0.020  1.090
 8Z0  C17  H14  single    0.970  0.020  1.090
 8Z0  N3   H15  single    0.860  0.020  1.020
 8Z0  C15  H16  single    0.970  0.020  1.090
 8Z0  C15  H17  single    0.970  0.020  1.090
 8Z0  C31  H18  single    0.970  0.020  1.090
 8Z0  C31  H19  single    0.970  0.020  1.090
 8Z0  C14  H20  single    0.970  0.020  1.090
 8Z0  C14  H21  single    0.970  0.020  1.090
 8Z0  O2   H22  single    0.850  0.020  0.980
 8Z0  C29  H23  single    0.970  0.020  1.090
 8Z0  C29  H24  single    0.970  0.020  1.090
 8Z0  C29  H25  single    0.970  0.020  1.090
 8Z0  C33  H26  single    0.970  0.020  1.090
 8Z0  C33  H27  single    0.970  0.020  1.090
 8Z0  C30  H28  single    0.970  0.020  1.090
 8Z0  C30  H29  single    0.970  0.020  1.090
 8Z0  C30  H30  single    0.970  0.020  1.090
 8Z0  C20  H31  single    0.930  0.020  1.080
 8Z0  C18  H32  single    0.970  0.020  1.090
 8Z0  C18  H33  single    0.970  0.020  1.090
 8Z0  C21  H34  single    0.930  0.020  1.080
 8Z0  N5   H35  single    0.860  0.020  1.020
 8Z0  C22  H36  single    0.930  0.020  1.080
 8Z0  C23  H37  single    0.930  0.020  1.080
 8Z0  C24  H38  single    0.930  0.020  1.080
 8Z0  C25  H39  single    0.970  0.020  1.090
 8Z0  C41  H40  single    0.970  0.020  1.090
 8Z0  C41  H41  single    0.970  0.020  1.090
 8Z0  C41  H42  single    0.970  0.020  1.090
 8Z0  C36  H43  single    0.930  0.020  1.080
 8Z0  C37  H44  single    0.930  0.020  1.080
 8Z0  C38  H45  single    0.930  0.020  1.080
 8Z0  C40  H46  single    0.970  0.020  1.090
 8Z0  C40  H47  single    0.970  0.020  1.090
 8Z0  C40  H48  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
 8Z0  O1   C1   C6   117.34  3.000
 8Z0  C6   C1   C2   115.76  3.000
 8Z0  O1   C1   C2   126.89  3.000
 8Z0  H1   C2   C3   118.49  3.000
 8Z0  H1   C2   C1   120.35  3.000
 8Z0  C3   C2   C1   121.16  3.000
 8Z0  H2   C3   C4   119.64  3.000
 8Z0  H2   C3   C2   118.00  3.000
 8Z0  C4   C3   C2   122.36  3.000
 8Z0  H3   C4   C5   121.34  3.000
 8Z0  H3   C4   C3   121.40  3.000
 8Z0  C5   C4   C3   117.25  3.000
 8Z0  C8   C5   C6   105.05  3.000
 8Z0  C8   C5   C4   135.23  3.000
 8Z0  C6   C5   C4   119.71  3.000
 8Z0  O7   C6   C5   110.76  3.000
 8Z0  C5   C6   C1   123.76  3.000
 8Z0  O7   C6   C1   125.48  3.000
 8Z0  H6   C7   H5   108.91  3.000
 8Z0  H6   C7   H4   108.89  3.000
 8Z0  H5   C7   H4   108.96  3.000
 8Z0  H6   C7   O1   111.73  3.000
 8Z0  H5   C7   O1   111.81  3.000
 8Z0  H4   C7   O1   106.44  3.000
 8Z0  H7   C8   C9   126.51  3.000
 8Z0  H7   C8   C5   127.51  3.000
 8Z0  C9   C8   C5   105.97  3.000
 8Z0  O7   C9   C10  118.59  3.000
 8Z0  O7   C9   C8   111.75  3.000
 8Z0  C10  C9   C8   129.63  3.000
 8Z0  N2   C10  O3   124.65  3.000
 8Z0  O3   C10  C9   120.13  3.000
 8Z0  N2   C10  C9   115.22  3.000
 8Z0  C7   O1   C1   117.90  3.000
 8Z0  C9   O7   C6   106.46  3.000
 8Z0  H8   C11  C16  108.56  3.000
 8Z0  H8   C11  C12  107.70  3.000
 8Z0  C16  C11  C12  112.61  3.000
 8Z0  H8   C11  N2   107.10  3.000
 8Z0  C16  C11  N2   107.63  3.000
 8Z0  C12  C11  N2   113.02  3.000
 8Z0  H9   N2   C11  117.33  3.000
 8Z0  H9   N2   C10  118.27  3.000
 8Z0  C11  N2   C10  123.94  3.000
 8Z0  H10  C12  C15  109.99  3.000
 8Z0  H10  C12  C13  109.77  3.000
 8Z0  C15  C12  C13  103.17  3.000
 8Z0  H10  C12  C11  106.63  3.000
 8Z0  C15  C12  C11  115.21  3.000
 8Z0  C13  C12  C11  112.05  3.000
 8Z0  H13  C13  H12  107.35  3.000
 8Z0  H13  C13  C14  112.65  3.000
 8Z0  H12  C13  C14  110.28  3.000
 8Z0  H13  C13  C12  113.26  3.000
 8Z0  H12  C13  C12  110.07  3.000
 8Z0  C14  C13  C12  103.22  3.000
 8Z0  H17  C15  H16  107.13  3.000
 8Z0  H17  C15  O8   108.28  3.000
 8Z0  H16  C15  O8   110.19  3.000
 8Z0  H17  C15  C12  112.46  3.000
 8Z0  H16  C15  C12  111.93  3.000
 8Z0  O8   C15  C12  106.81  3.000
 8Z0  N3   C16  O    123.45  3.000
 8Z0  N3   C16  C11  114.61  3.000
 8Z0  O    C16  C11  121.89  3.000
 8Z0  H21  C14  H20  107.95  3.000
 8Z0  H21  C14  O8   111.25  3.000
 8Z0  H20  C14  O8   108.70  3.000
 8Z0  H21  C14  C13  110.75  3.000
 8Z0  H20  C14  C13  113.68  3.000
 8Z0  O8   C14  C13  104.51  3.000
 8Z0  C14  O8   C15  107.07  3.000
 8Z0  N4   C26  C25  118.41  3.000
 8Z0  C25  C26  O4   119.26  3.000
 8Z0  N4   C26  O4   122.26  3.000
 8Z0  H15  N3   C17  118.06  3.000
 8Z0  H15  N3   C16  118.80  3.000
 8Z0  C17  N3   C16  123.14  3.000
 8Z0  H39  C25  O2   107.23  3.000
 8Z0  H39  C25  C17  107.92  3.000
 8Z0  O2   C25  C17  111.97  3.000
 8Z0  H39  C25  C26  110.53  3.000
 8Z0  O2   C25  C26  110.38  3.000
 8Z0  C17  C25  C26  108.79  3.000
 8Z0  C24  C19  C20  118.51  3.000
 8Z0  C20  C19  C18  121.06  3.000
 8Z0  C24  C19  C18  120.43  3.000
 8Z0  H33  C18  H32  106.97  3.000
 8Z0  H33  C18  C17  109.67  3.000
 8Z0  H32  C18  C17  108.26  3.000
 8Z0  H33  C18  C19  109.81  3.000
 8Z0  H32  C18  C19  109.56  3.000
 8Z0  C17  C18  C19  112.40  3.000
 8Z0  H36  C22  C23  120.21  3.000
 8Z0  H36  C22  C21  120.28  3.000
 8Z0  C23  C22  C21  119.51  3.000
 8Z0  H14  C17  C18  107.82  3.000
 8Z0  H14  C17  C25  108.56  3.000
 8Z0  C18  C17  C25  112.80  3.000
 8Z0  H14  C17  N3   107.61  3.000
 8Z0  C18  C17  N3   109.87  3.000
 8Z0  C25  C17  N3   110.02  3.000
 8Z0  H22  O2   C25  107.72  3.000
 8Z0  H31  C20  C21  119.28  3.000
 8Z0  H31  C20  C19  119.81  3.000
 8Z0  C21  C20  C19  120.90  3.000
 8Z0  H38  C24  C23  119.91  3.000
 8Z0  H38  C24  C19  119.33  3.000
 8Z0  C23  C24  C19  120.76  3.000
 8Z0  H34  C21  C20  119.75  3.000
 8Z0  H34  C21  C22  120.13  3.000
 8Z0  C20  C21  C22  120.11  3.000
 8Z0  H37  C23  C24  119.74  3.000
 8Z0  H37  C23  C22  120.05  3.000
 8Z0  C24  C23  C22  120.20  3.000
 8Z0  N5   C32  C27  114.54  3.000
 8Z0  N5   C32  O5   123.98  3.000
 8Z0  C27  C32  O5   121.48  3.000
 8Z0  C31  N4   C27  116.54  3.000
 8Z0  C27  N4   C26  118.49  3.000
 8Z0  C31  N4   C26  124.72  3.000
 8Z0  H11  C27  C28  108.01  3.000
 8Z0  H11  C27  N4   109.89  3.000
 8Z0  C28  C27  N4   106.84  3.000
 8Z0  H11  C27  C32  109.62  3.000
 8Z0  N4   C27  C32  108.27  3.000
 8Z0  C28  C27  C32  114.13  3.000
 8Z0  S2   C28  C30  109.30  3.000
 8Z0  C30  C28  C29  110.31  3.000
 8Z0  S2   C28  C29  110.50  3.000
 8Z0  C30  C28  C27  114.15  3.000
 8Z0  C29  C28  C27  109.46  3.000
 8Z0  S2   C28  C27  102.90  3.000
 8Z0  H19  C31  H18  108.55  3.000
 8Z0  H19  C31  S2   108.20  3.000
 8Z0  H18  C31  S2   110.97  3.000
 8Z0  H19  C31  N4   113.05  3.000
 8Z0  H18  C31  N4   110.47  3.000
 8Z0  S2   C31  N4   105.57  3.000
 8Z0  H25  C29  H24  108.10  3.000
 8Z0  H25  C29  H23  107.77  3.000
 8Z0  H24  C29  H23  107.97  3.000
 8Z0  H25  C29  C28  110.04  3.000
 8Z0  H24  C29  C28  110.39  3.000
 8Z0  H23  C29  C28  112.44  3.000
 8Z0  H30  C30  H29  107.85  3.000
 8Z0  H30  C30  H28  108.50  3.000
 8Z0  H29  C30  H28  107.32  3.000
 8Z0  H30  C30  C28  112.69  3.000
 8Z0  H29  C30  C28  109.86  3.000
 8Z0  H28  C30  C28  110.45  3.000
 8Z0  C31  S2   C28   90.92  3.000
 8Z0  H27  C33  H26  106.18  3.000
 8Z0  H27  C33  C34  110.91  3.000
 8Z0  H26  C33  C34  111.15  3.000
 8Z0  H27  C33  N5   108.06  3.000
 8Z0  H26  C33  N5   110.34  3.000
 8Z0  C34  C33  N5   110.09  3.000
 8Z0  C34  C35  C36  119.02  3.000
 8Z0  C36  C35  C41  119.58  3.000
 8Z0  C34  C35  C41  121.40  3.000
 8Z0  H43  C36  C37  119.82  3.000
 8Z0  H43  C36  C35  119.36  3.000
 8Z0  C37  C36  C35  120.81  3.000
 8Z0  H44  C37  C38  120.11  3.000
 8Z0  H44  C37  C36  120.05  3.000
 8Z0  C38  C37  C36  119.84  3.000
 8Z0  H45  C38  C39  119.36  3.000
 8Z0  H45  C38  C37  119.87  3.000
 8Z0  C39  C38  C37  120.78  3.000
 8Z0  C34  C39  C40  121.56  3.000
 8Z0  C34  C39  C38  119.06  3.000
 8Z0  C40  C39  C38  119.38  3.000
 8Z0  H48  C40  H47  107.39  3.000
 8Z0  H48  C40  H46  107.30  3.000
 8Z0  H47  C40  H46  106.97  3.000
 8Z0  H48  C40  C39  110.77  3.000
 8Z0  H47  C40  C39  111.93  3.000
 8Z0  H46  C40  C39  112.22  3.000
 8Z0  C39  C34  C35  120.49  3.000
 8Z0  C35  C34  C33  119.41  3.000
 8Z0  C39  C34  C33  120.08  3.000
 8Z0  H35  N5   C33  117.51  3.000
 8Z0  H35  N5   C32  118.84  3.000
 8Z0  C33  N5   C32  123.57  3.000
 8Z0  H42  C41  H41  107.57  3.000
 8Z0  H42  C41  H40  107.33  3.000
 8Z0  H41  C41  H40  107.09  3.000
 8Z0  H42  C41  C35  110.82  3.000
 8Z0  H41  C41  C35  112.25  3.000
 8Z0  H40  C41  C35  111.54  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
 8Z0  CONST_01  C9   O7   C6   C1    180.00   0.0  0
 8Z0  CONST_02  C8   C5   C6   C1    180.00   0.0  0
 8Z0  CONST_03  C4   C5   C6   C1      0.00   0.0  0
 8Z0  CONST_04  C4   C3   C2   C1      0.00   0.0  0
 8Z0  CONST_05  O7   C6   C1   C2    180.00   0.0  0
 8Z0  CONST_06  C5   C6   C1   C2      0.00   0.0  0
 8Z0  CONST_07  C5   C4   C3   C2      0.00   0.0  0
 8Z0  CONST_08  C6   C1   C2   C3      0.00   0.0  0
 8Z0  CONST_09  C6   C5   C4   C3      0.00   0.0  0
 8Z0  CONST_10  C8   C5   C4   C3    180.00   0.0  0
 8Z0  CONST_11  O7   C6   C5   C4    180.00   0.0  0
 8Z0  CONST_12  C9   C8   C5   C4    180.00   0.0  0
 8Z0  CONST_13  C9   O7   C6   C5      0.00   0.0  0
 8Z0  CONST_14  O7   C9   C8   C5      0.00   0.0  0
 8Z0  CONST_15  C8   C9   O7   C6      0.00   0.0  0
 8Z0  CONST_16  C9   C8   C5   C6      0.00   0.0  0
 8Z0  CONST_17  O7   C6   C5   C8      0.00   0.0  0
 8Z0  CONST_18  C22  C23  C24  C19     0.00   0.0  0
 8Z0  CONST_19  C22  C21  C20  C19     0.00   0.0  0
 8Z0  CONST_20  C23  C24  C19  C20     0.00   0.0  0
 8Z0  CONST_21  C23  C22  C21  C20     0.00   0.0  0
 8Z0  CONST_22  C21  C20  C19  C24     0.00   0.0  0
 8Z0  CONST_23  C21  C22  C23  C24     0.00   0.0  0
 8Z0  CONST_24  C38  C39  C34  C35     0.00   0.0  0
 8Z0  CONST_25  C38  C37  C36  C35     0.00   0.0  0
 8Z0  CONST_26  C39  C34  C35  C36     0.00   0.0  0
 8Z0  CONST_27  C39  C38  C37  C36     0.00   0.0  0
 8Z0  CONST_28  C34  C39  C38  C37     0.00   0.0  0
 8Z0  CONST_29  C34  C35  C36  C37     0.00   0.0  0
 8Z0  CONST_30  O1   C1   C2   C3    180.00   0.0  0
 8Z0  CONST_31  O1   C1   C6   C5    180.00   0.0  0
 8Z0  CONST_32  C10  C9   C8   C5    180.00   0.0  0
 8Z0  CONST_33  C10  C9   O7   C6    180.00   0.0  0
 8Z0  CONST_34  O7   C6   C1   O1      0.00   0.0  0
 8Z0  CONST_35  C23  C24  C19  C18   180.00   0.0  0
 8Z0  CONST_36  C21  C20  C19  C18   180.00   0.0  0
 8Z0  CONST_37  C38  C39  C34  C33   180.00   0.0  0
 8Z0  CONST_38  C36  C35  C34  C33   180.00   0.0  0
 8Z0  CONST_39  C39  C34  C35  C41   180.00   0.0  0
 8Z0  CONST_40  C37  C36  C35  C41   180.00   0.0  0
 8Z0  CONST_41  C40  C39  C34  C35   180.00   0.0  0
 8Z0  CONST_42  C40  C39  C38  C37   180.00   0.0  0
 8Z0  CONST_43  H2   C3   C2   C1    180.00   0.0  0
 8Z0  CONST_44  H3   C4   C3   C2    180.00   0.0  0
 8Z0  CONST_45  H7   C8   C5   C4      0.00   0.0  0
 8Z0  CONST_46  H1   C2   C3   C4    180.00   0.0  0
 8Z0  CONST_47  H37  C23  C24  C19   180.00   0.0  0
 8Z0  CONST_48  H34  C21  C20  C19   180.00   0.0  0
 8Z0  CONST_49  H38  C24  C23  C22   180.00   0.0  0
 8Z0  CONST_50  H31  C20  C21  C22   180.00   0.0  0
 8Z0  CONST_51  H36  C22  C21  C20   180.00   0.0  0
 8Z0  CONST_52  H44  C37  C36  C35   180.00   0.0  0
 8Z0  CONST_53  H45  C38  C37  C36   180.00   0.0  0
 8Z0  CONST_54  H43  C36  C37  C38   180.00   0.0  0
 8Z0  CONST_55  C31  N4   C26  O4    180.00   0.0  0
 8Z0  CONST_56  C27  N4   C26  O4      0.00   0.0  0
 8Z0  CONST_57  C31  N4   C26  C25     0.00   0.0  0
 8Z0  CONST_58  C27  N4   C26  C25   180.00   0.0  0
 8Z0  CONST_59  C11  N2   C10  C9    180.00   0.0  0
 8Z0  CONST_60  C33  N5   C32  C27   180.00   0.0  0
 8Z0  CONST_61  H9   N2   C10  C9      0.00   0.0  0
 8Z0  CONST_62  H35  N5   C32  C27     0.00   0.0  0
 8Z0  CONST_63  C11  N2   C10  O3      0.00   0.0  0
 8Z0  CONST_64  C17  N3   C16  C11   180.00   0.0  0
 8Z0  CONST_65  C17  N3   C16  O       0.00   0.0  0
 8Z0  CONST_66  C33  N5   C32  O5      0.00   0.0  0
 8Z0  CONST_67  H15  N3   C16  C11     0.00   0.0  0
 8Z0  Var_01    O8   C14  C13  C12    33.23  30.0  1
 8Z0  Var_02    S2   C31  N4   C27   -10.68  30.0  1
 8Z0  Var_03    C29  C28  S2   C31    78.38  30.0  1
 8Z0  Var_04    H16  C15  O8   C14   -90.80  30.0  1
 8Z0  Var_05    N2   C10  C9   C8    175.90  30.0  2
 8Z0  Var_06    C24  C19  C18  C17   -78.18  30.0  2
 8Z0  Var_07    C39  C34  C33  N5     96.65  30.0  2
 8Z0  Var_08    H23  C29  C28  C27    54.02  30.0  3
 8Z0  Var_09    H28  C30  C28  C27    60.64  30.0  3
 8Z0  Var_10    H40  C41  C35  C36   117.34  30.0  2
 8Z0  Var_11    H46  C40  C39  C38   124.32  30.0  2
 8Z0  Var_12    C34  C33  N5   C32   146.47  30.0  3
 8Z0  Var_13    H4   C7   O1   C1   -179.31  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
 8Z0  chir_01  C11  C12  C16  N2   negativ
 8Z0  chir_02  C12  C11  C15  C13  positiv
 8Z0  chir_03  C25  O2   C26  C17  positiv
 8Z0  chir_04  C17  N3   C18  C25  negativ
 8Z0  chir_05  C27  N4   C28  C32  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
 8Z0  plan-1  C19  0.020
 8Z0  plan-1  C18  0.020
 8Z0  plan-1  C22  0.020
 8Z0  plan-1  C20  0.020
 8Z0  plan-1  C24  0.020
 8Z0  plan-1  C21  0.020
 8Z0  plan-1  C23  0.020
 8Z0  plan-1  H36  0.020
 8Z0  plan-1  H31  0.020
 8Z0  plan-1  H38  0.020
 8Z0  plan-1  H34  0.020
 8Z0  plan-1  H37  0.020
 8Z0  plan-2  C33  0.020
 8Z0  plan-2  C35  0.020
 8Z0  plan-2  C36  0.020
 8Z0  plan-2  C37  0.020
 8Z0  plan-2  C38  0.020
 8Z0  plan-2  C39  0.020
 8Z0  plan-2  C40  0.020
 8Z0  plan-2  C34  0.020
 8Z0  plan-2  H44  0.020
 8Z0  plan-2  H45  0.020
 8Z0  plan-2  H43  0.020
 8Z0  plan-2  C41  0.020
 8Z0  plan-3  C1   0.020
 8Z0  plan-3  C2   0.020
 8Z0  plan-3  C3   0.020
 8Z0  plan-3  C4   0.020
 8Z0  plan-3  C5   0.020
 8Z0  plan-3  C6   0.020
 8Z0  plan-3  C8   0.020
 8Z0  plan-3  C9   0.020
 8Z0  plan-3  C10  0.020
 8Z0  plan-3  O1   0.020
 8Z0  plan-3  O7   0.020
 8Z0  plan-3  H1   0.020
 8Z0  plan-3  H2   0.020
 8Z0  plan-3  H3   0.020
 8Z0  plan-3  H7   0.020
 8Z0  plan-4  C26  0.020
 8Z0  plan-4  O4   0.020
 8Z0  plan-4  C25  0.020
 8Z0  plan-4  N4   0.020
 8Z0  plan-4  C27  0.020
 8Z0  plan-4  C31  0.020
 8Z0  plan-5  C32  0.020
 8Z0  plan-5  O5   0.020
 8Z0  plan-5  C27  0.020
 8Z0  plan-5  C33  0.020
 8Z0  plan-5  H35  0.020
 8Z0  plan-5  N5   0.020
 8Z0  plan-6  C9   0.020
 8Z0  plan-6  C10  0.020
 8Z0  plan-6  O3   0.020
 8Z0  plan-6  C11  0.020
 8Z0  plan-6  N2   0.020
 8Z0  plan-6  H9   0.020
 8Z0  plan-7  C11  0.020
 8Z0  plan-7  C16  0.020
 8Z0  plan-7  O    0.020
 8Z0  plan-7  N3   0.020
 8Z0  plan-7  C17  0.020
 8Z0  plan-7  H15  0.020

