# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 31 08:56:22 2020
#   Inital geometry file: a 250 line input string
#   Ligand name: 2-methyl-L-alanyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(O)=O)OC)N(C)C(=O)[C@@H](NC(=O)C(C)(C)N)C(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
 3WZ  3WZ  2-methyl-L-alanyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide  peptide  110  50  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT (side chain)
;

data_comp_3WZ
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
 3WZ  N5   N  NH2    0  -0.796  -5.2944   4.1927   1.3340
 3WZ  C35  C  CT     0  -0.048  -6.3336   3.1881   1.4530
 3WZ  C34  C  C      0   0.562  -6.0965   1.8645   0.6934
 3WZ  O8   O  O      0  -0.502  -6.9007   0.9447   0.7802
 3WZ  C36  C  CH3    0  -0.639  -6.4859   2.8442   2.9361
 3WZ  C37  C  CH3    0  -0.641  -7.6353   3.7853   0.9141
 3WZ  N4   N  NH1    0  -0.629  -4.9883   1.7981  -0.0604
 3WZ  C30  C  CH1    0  -0.179  -4.5905   0.6296  -0.8134
 3WZ  C29  C  C      0   0.587  -3.2664   0.1428  -0.2166
 3WZ  O7   O  O      0  -0.497  -2.3087   0.9051  -0.2839
 3WZ  C31  C  CH1    0  -0.234  -4.4147   0.9333  -2.3086
 3WZ  C33  C  CH3    0  -0.671  -3.9590  -0.3217  -3.0489
 3WZ  C32  C  CH3    0  -0.656  -5.7136   1.4669  -2.9011
 3WZ  N3   N  NT     0  -0.463  -3.2190  -1.0789   0.3530
 3WZ  C6   C  CH1    0   0.104  -1.4344  -2.7631   0.0406
 3WZ  C3   C  CH1    0  -0.236  -1.8557  -1.6390   2.4058
 3WZ  C5   C  CH1    0  -0.135  -1.9342  -1.5633   0.8615
 3WZ  C7   C  CH2    0  -0.652   0.0165  -3.1289   0.3638
 3WZ  C8   C  C      0   0.577   1.0280  -2.1583  -0.2181
 3WZ  O6   O  O2     0  -0.494  -2.2603  -3.8952   0.2123
 3WZ  O1   O  O      0  -0.491   0.6794  -1.2535  -0.9677
 3WZ  C2   C  CH2    0  -0.429  -2.5334  -2.8183   3.1140
 3WZ  C1   C  CH3    0  -0.665  -2.1418  -2.9299   4.5836
 3WZ  C4   C  CH3    0  -0.672  -2.3055  -0.3018   2.9943
 3WZ  C28  C  CH3    0  -0.570  -4.4169  -1.9021   0.4810
 3WZ  C27  C  CH3    0  -0.405  -2.3625  -4.7054  -0.9315
 3WZ  C10  C  CH2    0  -0.457   4.0670  -2.6904   1.5887
 3WZ  C14  C  CH1    0  -0.401   4.7193  -0.7466  -2.4411
 3WZ  C16  C  C      0   0.564   4.3601   0.7073  -2.1789
 3WZ  N1   N  NR5    0  -0.488   2.3192  -2.3664   0.0898
 3WZ  C12  C  CR15   0  -0.051   3.3746  -1.4811  -0.4091
 3WZ  C11  C  CH2    0  -0.492   4.6076  -1.8653   0.4255
 3WZ  C9   C  CH2    0  -0.276   2.8448  -3.3748   0.9955
 3WZ  C13  C  CH1    0   0.066   3.5939  -1.6512  -1.9158
 3WZ  O5   O  O2     0  -0.498   3.9167  -2.9976  -2.1934
 3WZ  O2   O  O      0  -0.507   3.3937   1.2226  -2.7302
 3WZ  N2   N  NH1    0  -0.607   5.1642   1.3542  -1.3248
 3WZ  C17  C  CH1    0  -0.219   5.0639   2.7579  -1.0080
 3WZ  C25  C  C      0   0.419   6.3508   3.5313  -1.3879
 3WZ  O3   O  O      0  -0.594   7.3621   2.8617  -1.6628
 3WZ  C18  C  CH2    0  -0.514   4.7760   2.9757   0.4863
 3WZ  C19  C  CR6    0   0.152   3.6278   2.1639   1.0198
 3WZ  C20  C  CR16   0  -0.295   2.3630   2.2231   0.4350
 3WZ  C24  C  CR16   0  -0.327   3.8029   1.3394   2.1278
 3WZ  C21  C  CR16   0  -0.236   1.3078   1.4755   0.9370
 3WZ  C23  C  CR16   0  -0.234   2.7466   0.5988   2.6436
 3WZ  C22  C  CR16   0  -0.282   1.4972   0.6618   2.0466
 3WZ  O4   O  OC    -1  -0.611   6.2531   4.7724  -1.3446
 3WZ  H25  H  HNH2   0   0.351  -4.4003   3.8809   1.6904
 3WZ  H26  H  HNH2   0   0.353  -5.1701   4.5287   0.3878
 3WZ  H1   H  HCH3   0   0.237  -6.7390   3.7452   3.4955
 3WZ  H2   H  HCH3   0   0.236  -7.2706   2.1079   3.0984
 3WZ  H3   H  HCH3   0   0.230  -5.5565   2.4435   3.3476
 3WZ  H7   H  HCH3   0   0.232  -7.5397   4.0594  -0.1392
 3WZ  H8   H  HCH3   0   0.237  -8.4614   3.0824   1.0043
 3WZ  H9   H  HCH3   0   0.238  -7.8875   4.6864   1.4736
 3WZ  H44  H  HNH1   0   0.380  -4.3467   2.5747  -0.0450
 3WZ  H43  H  HCH1   0   0.273  -5.3944  -0.0959  -0.7160
 3WZ  H51  H  HCH1   0   0.230  -3.6422   1.7018  -2.4147
 3WZ  H4   H  HCH3   0   0.221  -4.6875  -1.1285  -2.9369
 3WZ  H5   H  HCH3   0   0.241  -3.8561  -0.1209  -4.1156
 3WZ  H6   H  HCH3   0   0.236  -2.9938  -0.6908  -2.6976
 3WZ  H10  H  HCH3   0   0.230  -6.0431   2.3768  -2.3999
 3WZ  H11  H  HCH3   0   0.235  -5.5833   1.7026  -3.9580
 3WZ  H12  H  HCH3   0   0.219  -6.5150   0.7289  -2.8213
 3WZ  H19  H  HCH1   0   0.226  -1.4833  -2.4388  -1.0078
 3WZ  H45  H  HCH1   0   0.216  -0.7840  -1.7338   2.6211
 3WZ  H42  H  HCH1   0   0.299  -1.2290  -0.7751   0.5993
 3WZ  H17  H  HCH2   0   0.268   0.1497  -3.2382   1.4425
 3WZ  H18  H  HCH2   0   0.286   0.2362  -4.1196  -0.0495
 3WZ  H46  H  HCH2   0   0.214  -3.6207  -2.7296   3.0446
 3WZ  H47  H  HCH2   0   0.233  -2.2685  -3.7505   2.6156
 3WZ  H48  H  HCH3   0   0.229  -2.5734  -3.8268   5.0295
 3WZ  H49  H  HCH3   0   0.215  -1.0576  -2.9961   4.6982
 3WZ  H50  H  HCH3   0   0.221  -2.4851  -2.0792   5.1725
 3WZ  H13  H  HCH3   0   0.220  -3.3860  -0.1729   2.9017
 3WZ  H14  H  HCH3   0   0.239  -2.0579  -0.2277   4.0528
 3WZ  H15  H  HCH3   0   0.232  -1.8300   0.5381   2.4867
 3WZ  H52  H  HCH3   0   0.245  -4.7869  -2.2392  -0.4885
 3WZ  H53  H  HCH3   0   0.284  -4.1848  -2.7858   1.0567
 3WZ  H54  H  HCH3   0   0.247  -5.2157  -1.3712   0.9975
 3WZ  H55  H  HCH3   0   0.207  -2.7863  -4.1568  -1.7804
 3WZ  H56  H  HCH3   0   0.206  -1.3977  -5.1205  -1.2465
 3WZ  H57  H  HCH3   0   0.236  -3.0244  -5.5367  -0.6926
 3WZ  H36  H  HCH2   0   0.244   4.7919  -3.4052   1.9774
 3WZ  H37  H  HCH2   0   0.237   3.7616  -2.0429   2.4123
 3WZ  H38  H  HCH1   0   0.251   5.6481  -0.9999  -1.9182
 3WZ  H33  H  HCR5   0   0.296   3.0776  -0.4497  -0.2052
 3WZ  H35  H  HCH2   0   0.248   5.1472  -0.9788   0.7581
 3WZ  H34  H  HCH2   0   0.240   5.2999  -2.4705  -0.1623
 3WZ  H20  H  HCH2   0   0.235   3.1266  -4.2809   0.4499
 3WZ  H21  H  HCH2   0   0.250   2.1209  -3.6557   1.7577
 3WZ  H22  H  HCH1   0   0.234   2.6715  -1.3655  -2.4316
 3WZ  H16  H  HNH1   0   0.380   5.9999   0.8847  -1.0148
 3WZ  H58  H  HCH1   0   0.246   4.2329   3.1603  -1.5877
 3WZ  H28  H  HCH2   0   0.238   5.6751   2.7377   1.0625
 3WZ  H29  H  HCH2   0   0.251   4.5855   4.0406   0.6383
 3WZ  H23  H  HCR6   0   0.237   2.2039   2.8514  -0.4328
 3WZ  H61  H  HCR6   0   0.240   4.7791   1.2748   2.5949
 3WZ  H24  H  HCR6   0   0.250   0.3366   1.5181   0.4609
 3WZ  H60  H  HCR6   0   0.246   2.9020  -0.0310   3.5106
 3WZ  H59  H  HCR6   0   0.250   0.6766   0.0783   2.4434
 3WZ  C26  C  CH3    0  -0.403   2.9591  -3.7025  -2.9417
 3WZ  C15  C  CH3    0  -0.654   4.9451  -0.9479  -3.9382
 3WZ  H39  H  HCH3   0   0.236   5.7382  -0.2947  -4.3047
 3WZ  H30  H  HCH3   0   0.207   2.7321  -3.2119  -3.8943
 3WZ  H31  H  HCH3   0   0.229   3.3695  -4.6889  -3.1576
 3WZ  H32  H  HCH3   0   0.205   2.0172  -3.8390  -2.4004
 3WZ  H40  H  HCH3   0   0.239   5.2414  -1.9739  -4.1490
 3WZ  H41  H  HCH3   0   0.224   4.0405  -0.7318  -4.5067

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
 3WZ  O3   C25  deloc     1.244  0.020  1.244
 3WZ  C18  C19  single    1.504  0.020  1.504
 3WZ  C18  C17  single    1.537  0.020  1.537
 3WZ  C20  C21  aromatic  1.387  0.020  1.387
 3WZ  C20  C19  aromatic  1.395  0.020  1.395
 3WZ  C21  C22  aromatic  1.389  0.020  1.389
 3WZ  C19  C24  aromatic  1.392  0.020  1.392
 3WZ  C25  O4   deloc     1.246  0.020  1.246
 3WZ  C25  C17  single    1.549  0.020  1.549
 3WZ  C22  C23  aromatic  1.386  0.020  1.386
 3WZ  C24  C23  aromatic  1.389  0.020  1.389
 3WZ  C17  N2   single    1.442  0.020  1.442
 3WZ  N2   C16  single    1.340  0.020  1.340
 3WZ  C16  O2   double    1.226  0.020  1.226
 3WZ  C16  C14  single    1.520  0.020  1.520
 3WZ  C11  C10  single    1.525  0.020  1.525
 3WZ  C11  C12  single    1.538  0.020  1.538
 3WZ  C14  C15  single    1.527  0.020  1.527
 3WZ  C14  C13  single    1.536  0.020  1.536
 3WZ  C10  C9   single    1.521  0.020  1.521
 3WZ  C26  O5   single    1.405  0.020  1.405
 3WZ  C12  C13  single    1.532  0.020  1.532
 3WZ  C12  N1   single    1.465  0.020  1.465
 3WZ  C13  O5   single    1.412  0.020  1.412
 3WZ  C9   N1   single    1.454  0.020  1.454
 3WZ  N1   C8   single    1.344  0.020  1.344
 3WZ  C8   O1   double    1.226  0.020  1.226
 3WZ  C8   C7   single    1.518  0.020  1.518
 3WZ  C7   C6   single    1.531  0.020  1.531
 3WZ  C6   O6   single    1.412  0.020  1.412
 3WZ  C6   C5   single    1.537  0.020  1.537
 3WZ  C4   C3   single    1.529  0.020  1.529
 3WZ  C27  O6   single    1.405  0.020  1.405
 3WZ  C5   C3   single    1.548  0.020  1.548
 3WZ  C5   N3   single    1.464  0.020  1.464
 3WZ  C3   C2   single    1.533  0.020  1.533
 3WZ  C32  C31  single    1.524  0.020  1.524
 3WZ  C2   C1   single    1.525  0.020  1.525
 3WZ  N3   C28  single    1.459  0.020  1.459
 3WZ  N3   C29  single    1.349  0.020  1.349
 3WZ  C31  C30  single    1.536  0.020  1.536
 3WZ  C31  C33  single    1.527  0.020  1.527
 3WZ  C30  C29  single    1.532  0.020  1.532
 3WZ  C30  N4   single    1.446  0.020  1.446
 3WZ  C29  O7   double    1.226  0.020  1.226
 3WZ  O8   C34  double    1.225  0.020  1.225
 3WZ  N4   C34  single    1.342  0.020  1.342
 3WZ  C34  C35  single    1.544  0.020  1.544
 3WZ  C35  N5   single    1.450  0.020  1.450
 3WZ  C35  C36  single    1.530  0.020  1.530
 3WZ  C35  C37  single    1.530  0.020  1.530
 3WZ  C36  H1   single    0.970  0.020  1.090
 3WZ  C36  H2   single    0.970  0.020  1.090
 3WZ  C36  H3   single    0.970  0.020  1.090
 3WZ  C33  H4   single    0.970  0.020  1.090
 3WZ  C33  H5   single    0.970  0.020  1.090
 3WZ  C33  H6   single    0.970  0.020  1.090
 3WZ  C37  H7   single    0.970  0.020  1.090
 3WZ  C37  H8   single    0.970  0.020  1.090
 3WZ  C37  H9   single    0.970  0.020  1.090
 3WZ  C32  H10  single    0.970  0.020  1.090
 3WZ  C32  H11  single    0.970  0.020  1.090
 3WZ  C32  H12  single    0.970  0.020  1.090
 3WZ  C4   H13  single    0.970  0.020  1.090
 3WZ  C4   H14  single    0.970  0.020  1.090
 3WZ  C4   H15  single    0.970  0.020  1.090
 3WZ  N2   H16  single    0.860  0.020  1.020
 3WZ  C7   H17  single    0.970  0.020  1.090
 3WZ  C7   H18  single    0.970  0.020  1.090
 3WZ  C6   H19  single    0.970  0.020  1.090
 3WZ  C9   H20  single    0.970  0.020  1.090
 3WZ  C9   H21  single    0.970  0.020  1.090
 3WZ  C13  H22  single    0.970  0.020  1.090
 3WZ  C20  H23  single    0.930  0.020  1.080
 3WZ  C21  H24  single    0.930  0.020  1.080
 3WZ  N5   H25  single    0.890  0.020  1.040
 3WZ  N5   H26  single    0.890  0.020  1.040
 3WZ  C18  H28  single    0.970  0.020  1.090
 3WZ  C18  H29  single    0.970  0.020  1.090
 3WZ  C26  H30  single    0.970  0.020  1.090
 3WZ  C26  H31  single    0.970  0.020  1.090
 3WZ  C26  H32  single    0.970  0.020  1.090
 3WZ  C12  H33  single    0.970  0.020  1.090
 3WZ  C11  H34  single    0.970  0.020  1.090
 3WZ  C11  H35  single    0.970  0.020  1.090
 3WZ  C10  H36  single    0.970  0.020  1.090
 3WZ  C10  H37  single    0.970  0.020  1.090
 3WZ  C14  H38  single    0.970  0.020  1.090
 3WZ  C15  H39  single    0.970  0.020  1.090
 3WZ  C15  H40  single    0.970  0.020  1.090
 3WZ  C15  H41  single    0.970  0.020  1.090
 3WZ  C5   H42  single    0.970  0.020  1.090
 3WZ  C30  H43  single    0.970  0.020  1.090
 3WZ  N4   H44  single    0.860  0.020  1.020
 3WZ  C3   H45  single    0.970  0.020  1.090
 3WZ  C2   H46  single    0.970  0.020  1.090
 3WZ  C2   H47  single    0.970  0.020  1.090
 3WZ  C1   H48  single    0.970  0.020  1.090
 3WZ  C1   H49  single    0.970  0.020  1.090
 3WZ  C1   H50  single    0.970  0.020  1.090
 3WZ  C31  H51  single    0.970  0.020  1.090
 3WZ  C28  H52  single    0.970  0.020  1.090
 3WZ  C28  H53  single    0.970  0.020  1.090
 3WZ  C28  H54  single    0.970  0.020  1.090
 3WZ  C27  H55  single    0.970  0.020  1.090
 3WZ  C27  H56  single    0.970  0.020  1.090
 3WZ  C27  H57  single    0.970  0.020  1.090
 3WZ  C17  H58  single    0.970  0.020  1.090
 3WZ  C22  H59  single    0.930  0.020  1.080
 3WZ  C23  H60  single    0.930  0.020  1.080
 3WZ  C24  H61  single    0.930  0.020  1.080

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
 3WZ  H26  N5   H25  108.87  3.000
 3WZ  H26  N5   C35  113.25  3.000
 3WZ  H25  N5   C35  113.00  3.000
 3WZ  C37  C35  C36  110.15  3.000
 3WZ  C37  C35  C34  106.97  3.000
 3WZ  C36  C35  C34  107.42  3.000
 3WZ  C37  C35  N5   108.08  3.000
 3WZ  C36  C35  N5   107.85  3.000
 3WZ  C34  C35  N5   116.31  3.000
 3WZ  N4   C34  O8   123.01  3.000
 3WZ  N4   C34  C35  116.46  3.000
 3WZ  O8   C34  C35  120.53  3.000
 3WZ  H3   C36  H2   108.01  3.000
 3WZ  H3   C36  H1   107.90  3.000
 3WZ  H2   C36  H1   108.37  3.000
 3WZ  H3   C36  C35  111.28  3.000
 3WZ  H2   C36  C35  111.62  3.000
 3WZ  H1   C36  C35  109.55  3.000
 3WZ  H9   C37  H8   108.41  3.000
 3WZ  H9   C37  H7   107.91  3.000
 3WZ  H8   C37  H7   107.97  3.000
 3WZ  H9   C37  C35  109.79  3.000
 3WZ  H8   C37  C35  111.37  3.000
 3WZ  H7   C37  C35  111.28  3.000
 3WZ  H44  N4   C30  117.11  3.000
 3WZ  H44  N4   C34  118.63  3.000
 3WZ  C30  N4   C34  124.04  3.000
 3WZ  H43  C30  C31  107.69  3.000
 3WZ  H43  C30  C29  113.09  3.000
 3WZ  C31  C30  C29  110.07  3.000
 3WZ  H43  C30  N4   106.81  3.000
 3WZ  C29  C30  N4   106.96  3.000
 3WZ  C31  C30  N4   112.26  3.000
 3WZ  N3   C29  O7   123.99  3.000
 3WZ  O7   C29  C30  117.15  3.000
 3WZ  N3   C29  C30  118.87  3.000
 3WZ  H51  C31  C32  108.54  3.000
 3WZ  H51  C31  C33  108.63  3.000
 3WZ  C32  C31  C33  110.71  3.000
 3WZ  H51  C31  C30  108.30  3.000
 3WZ  C33  C31  C30  110.10  3.000
 3WZ  C32  C31  C30  110.50  3.000
 3WZ  H6   C33  H5   107.08  3.000
 3WZ  H6   C33  H4   107.87  3.000
 3WZ  H5   C33  H4   107.41  3.000
 3WZ  H6   C33  C31  112.70  3.000
 3WZ  H5   C33  C31  110.56  3.000
 3WZ  H4   C33  C31  110.99  3.000
 3WZ  H12  C32  H11  107.72  3.000
 3WZ  H12  C32  H10  107.98  3.000
 3WZ  H11  C32  H10  107.54  3.000
 3WZ  H12  C32  C31  111.12  3.000
 3WZ  H11  C32  C31  110.52  3.000
 3WZ  H10  C32  C31  111.79  3.000
 3WZ  C28  N3   C5   120.22  3.000
 3WZ  C28  N3   C29  121.28  3.000
 3WZ  C5   N3   C29  118.50  3.000
 3WZ  H19  C6   O6   109.07  3.000
 3WZ  H19  C6   C7   108.31  3.000
 3WZ  O6   C6   C7   109.70  3.000
 3WZ  H19  C6   C5   105.35  3.000
 3WZ  O6   C6   C5   111.76  3.000
 3WZ  C7   C6   C5   112.45  3.000
 3WZ  H45  C3   C4   106.70  3.000
 3WZ  H45  C3   C2   105.94  3.000
 3WZ  C4   C3   C2   111.40  3.000
 3WZ  H45  C3   C5   104.45  3.000
 3WZ  C2   C3   C5   118.42  3.000
 3WZ  C4   C3   C5   109.05  3.000
 3WZ  H42  C5   C3   104.04  3.000
 3WZ  H42  C5   C6   103.04  3.000
 3WZ  C3   C5   C6   118.56  3.000
 3WZ  H42  C5   N3   104.18  3.000
 3WZ  C3   C5   N3   114.02  3.000
 3WZ  C6   C5   N3   110.98  3.000
 3WZ  H18  C7   H17  104.92  3.000
 3WZ  H18  C7   C8   107.46  3.000
 3WZ  H17  C7   C8   111.18  3.000
 3WZ  H18  C7   C6   109.06  3.000
 3WZ  H17  C7   C6   110.36  3.000
 3WZ  C8   C7   C6   113.45  3.000
 3WZ  N1   C8   O1   121.86  3.000
 3WZ  O1   C8   C7   121.13  3.000
 3WZ  N1   C8   C7   116.97  3.000
 3WZ  C27  O6   C6   113.94  3.000
 3WZ  H47  C2   H46  106.39  3.000
 3WZ  H47  C2   C1   108.41  3.000
 3WZ  H46  C2   C1   108.82  3.000
 3WZ  H47  C2   C3   109.83  3.000
 3WZ  H46  C2   C3   110.36  3.000
 3WZ  C1   C2   C3   112.82  3.000
 3WZ  H50  C1   H49  107.65  3.000
 3WZ  H50  C1   H48  107.23  3.000
 3WZ  H49  C1   H48  107.47  3.000
 3WZ  H50  C1   C2   112.50  3.000
 3WZ  H49  C1   C2   111.13  3.000
 3WZ  H48  C1   C2   110.64  3.000
 3WZ  H15  C4   H14  107.50  3.000
 3WZ  H15  C4   H13  107.53  3.000
 3WZ  H14  C4   H13  107.40  3.000
 3WZ  H15  C4   C3   111.49  3.000
 3WZ  H14  C4   C3   111.51  3.000
 3WZ  H13  C4   C3   111.21  3.000
 3WZ  H54  C28  H53  107.68  3.000
 3WZ  H54  C28  H52  108.86  3.000
 3WZ  H53  C28  H52  107.08  3.000
 3WZ  H54  C28  N3   111.63  3.000
 3WZ  H53  C28  N3   109.39  3.000
 3WZ  H52  C28  N3   112.01  3.000
 3WZ  H57  C27  H56  107.99  3.000
 3WZ  H57  C27  H55  108.48  3.000
 3WZ  H56  C27  H55  107.89  3.000
 3WZ  H57  C27  O6   107.80  3.000
 3WZ  H56  C27  O6   112.83  3.000
 3WZ  H55  C27  O6   111.71  3.000
 3WZ  H37  C10  H36  107.83  3.000
 3WZ  H37  C10  C9   109.66  3.000
 3WZ  H36  C10  C9   112.24  3.000
 3WZ  H37  C10  C11  110.72  3.000
 3WZ  H36  C10  C11  113.02  3.000
 3WZ  C9   C10  C11  103.34  3.000
 3WZ  H38  C14  C13  108.77  3.000
 3WZ  H38  C14  C16  109.82  3.000
 3WZ  C13  C14  C16  109.33  3.000
 3WZ  H38  C14  C15  108.18  3.000
 3WZ  C13  C14  C15  111.46  3.000
 3WZ  C16  C14  C15  109.27  3.000
 3WZ  N2   C16  O2   123.83  3.000
 3WZ  O2   C16  C14  120.70  3.000
 3WZ  N2   C16  C14  115.46  3.000
 3WZ  C9   N1   C12  111.77  3.000
 3WZ  C9   N1   C8   126.70  3.000
 3WZ  C12  N1   C8   121.37  3.000
 3WZ  H33  C12  C13  109.10  3.000
 3WZ  H33  C12  C11  110.65  3.000
 3WZ  C13  C12  C11  113.03  3.000
 3WZ  H33  C12  N1   108.13  3.000
 3WZ  C13  C12  N1   111.77  3.000
 3WZ  C11  C12  N1   104.00  3.000
 3WZ  H34  C11  H35  107.54  3.000
 3WZ  H35  C11  C12  111.06  3.000
 3WZ  H34  C11  C12  110.79  3.000
 3WZ  H35  C11  C10  112.51  3.000
 3WZ  H34  C11  C10  109.61  3.000
 3WZ  C12  C11  C10  105.36  3.000
 3WZ  H21  C9   H20  107.86  3.000
 3WZ  H21  C9   N1   112.02  3.000
 3WZ  H20  C9   N1   110.90  3.000
 3WZ  H21  C9   C10  112.18  3.000
 3WZ  H20  C9   C10  111.10  3.000
 3WZ  N1   C9   C10  102.79  3.000
 3WZ  H22  C13  O5   110.41  3.000
 3WZ  H22  C13  C12  108.29  3.000
 3WZ  O5   C13  C12  109.38  3.000
 3WZ  H22  C13  C14  107.61  3.000
 3WZ  O5   C13  C14  109.07  3.000
 3WZ  C12  C13  C14  112.07  3.000
 3WZ  C13  O5   C26  115.30  3.000
 3WZ  H16  N2   C17  116.34  3.000
 3WZ  H16  N2   C16  117.97  3.000
 3WZ  C17  N2   C16  124.63  3.000
 3WZ  H58  C17  C18  108.77  3.000
 3WZ  H58  C17  C25  108.57  3.000
 3WZ  C18  C17  C25  108.86  3.000
 3WZ  H58  C17  N2   107.18  3.000
 3WZ  C25  C17  N2   111.98  3.000
 3WZ  C18  C17  N2   111.37  3.000
 3WZ  O4   C25  O3   127.43  3.000
 3WZ  O4   C25  C17  115.08  3.000
 3WZ  O3   C25  C17  117.45  3.000
 3WZ  H29  C18  H28  106.38  3.000
 3WZ  H29  C18  C19  110.11  3.000
 3WZ  H28  C18  C19  108.86  3.000
 3WZ  H29  C18  C17  107.82  3.000
 3WZ  H28  C18  C17  109.09  3.000
 3WZ  C19  C18  C17  114.29  3.000
 3WZ  C24  C19  C20  118.22  3.000
 3WZ  C24  C19  C18  120.39  3.000
 3WZ  C20  C19  C18  121.38  3.000
 3WZ  H23  C20  C21  119.40  3.000
 3WZ  H23  C20  C19  119.59  3.000
 3WZ  C21  C20  C19  121.01  3.000
 3WZ  H61  C24  C23  119.53  3.000
 3WZ  H61  C24  C19  119.44  3.000
 3WZ  C23  C24  C19  121.04  3.000
 3WZ  H24  C21  C22  119.79  3.000
 3WZ  H24  C21  C20  120.13  3.000
 3WZ  C22  C21  C20  120.08  3.000
 3WZ  H60  C23  C22  120.05  3.000
 3WZ  H60  C23  C24  119.88  3.000
 3WZ  C22  C23  C24  120.07  3.000
 3WZ  H59  C22  C23  120.06  3.000
 3WZ  H59  C22  C21  120.36  3.000
 3WZ  C23  C22  C21  119.58  3.000
 3WZ  H32  C26  H31  108.00  3.000
 3WZ  H32  C26  H30  107.91  3.000
 3WZ  H31  C26  H30  108.12  3.000
 3WZ  H32  C26  O5   112.68  3.000
 3WZ  H31  C26  O5   107.64  3.000
 3WZ  H30  C26  O5   112.32  3.000
 3WZ  H41  C15  H40  108.16  3.000
 3WZ  H41  C15  H39  108.02  3.000
 3WZ  H40  C15  H39  107.55  3.000
 3WZ  H41  C15  C14  111.25  3.000
 3WZ  H40  C15  C14  110.75  3.000
 3WZ  H39  C15  C14  110.97  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
 3WZ  CONST_01  C22  C21  C20  C19     0.00   0.0  0
 3WZ  CONST_02  C22  C23  C24  C19     0.00   0.0  0
 3WZ  CONST_03  C23  C22  C21  C20     0.00   0.0  0
 3WZ  CONST_04  C23  C24  C19  C20     0.00   0.0  0
 3WZ  CONST_05  C21  C20  C19  C24     0.00   0.0  0
 3WZ  CONST_06  C21  C22  C23  C24     0.00   0.0  0
 3WZ  CONST_07  C21  C20  C19  C18   180.00   0.0  0
 3WZ  CONST_08  C23  C24  C19  C18   180.00   0.0  0
 3WZ  CONST_09  H24  C21  C20  C19   180.00   0.0  0
 3WZ  CONST_10  H60  C23  C24  C19   180.00   0.0  0
 3WZ  CONST_11  H59  C22  C21  C20   180.00   0.0  0
 3WZ  CONST_12  H61  C24  C19  C20   180.00   0.0  0
 3WZ  CONST_13  H23  C20  C19  C24   180.00   0.0  0
 3WZ  CONST_14  C12  N1   C8   C7    180.00   0.0  0
 3WZ  CONST_15  C9   N1   C8   C7      0.00   0.0  0
 3WZ  CONST_16  C12  N1   C8   O1      0.00   0.0  0
 3WZ  CONST_17  C9   N1   C8   O1    180.00   0.0  0
 3WZ  CONST_18  C30  N4   C34  C35   180.00   0.0  0
 3WZ  CONST_19  C30  N4   C34  O8      0.00   0.0  0
 3WZ  CONST_20  C5   N3   C29  C30   180.00   0.0  0
 3WZ  CONST_21  C28  N3   C29  C30     0.00   0.0  0
 3WZ  CONST_22  C5   N3   C29  O7      0.00   0.0  0
 3WZ  CONST_23  C28  N3   C29  O7    180.00   0.0  0
 3WZ  CONST_24  C17  N2   C16  C14   180.00   0.0  0
 3WZ  CONST_25  C17  N2   C16  O2      0.00   0.0  0
 3WZ  CONST_26  H44  N4   C34  C35     0.00   0.0  0
 3WZ  CONST_27  H16  N2   C16  C14     0.00   0.0  0
 3WZ  Var_01    C12  N1   C9   C10    27.96  30.0  1
 3WZ  Var_02    C11  C10  C9   N1    -35.41  30.0  1
 3WZ  Var_03    C9   C10  C11  C12    30.96  30.0  1
 3WZ  Var_04    C20  C19  C18  C17   -55.05  30.0  2
 3WZ  Var_05    N1   C8   C7   C6    176.10  30.0  1
 3WZ  Var_06    O8   C34  C35  N5    177.30  30.0  1
 3WZ  Var_07    H1   C36  C35  N5     58.66  30.0  3
 3WZ  Var_08    H7   C37  C35  N5     61.08  30.0  3
 3WZ  Var_09    H25  N5   C35  C34   -61.02  30.0  3
 3WZ  Var_10    H10  C32  C31  C30    59.06  30.0  3
 3WZ  Var_11    H4   C33  C31  C30    59.48  30.0  3
 3WZ  Var_12    H52  C28  N3   C29    67.60  30.0  3
 3WZ  Var_13    H55  C27  O6   C6    -60.39  30.0  3
 3WZ  Var_14    H48  C1   C2   C3   -175.09  30.0  3
 3WZ  Var_15    H30  C26  O5   C13    56.16  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
 3WZ  chir_01  C30  C31  C29  N4   negativ
 3WZ  chir_02  C6   O6   C7   C5   positiv
 3WZ  chir_03  C3   C2   C5   C4   negativ
 3WZ  chir_04  C5   N3   C3   C6   negativ
 3WZ  chir_05  C14  C16  C15  C13  positiv
 3WZ  chir_06  C12  N1   C13  C11  positiv
 3WZ  chir_07  C13  O5   C12  C14  negativ
 3WZ  chir_08  C17  N2   C18  C25  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
 3WZ  plan-1  C17  0.020
 3WZ  plan-1  C25  0.020
 3WZ  plan-1  O3   0.020
 3WZ  plan-1  O4   0.020
 3WZ  plan-2  C18  0.020
 3WZ  plan-2  C19  0.020
 3WZ  plan-2  C20  0.020
 3WZ  plan-2  C24  0.020
 3WZ  plan-2  C21  0.020
 3WZ  plan-2  C23  0.020
 3WZ  plan-2  C22  0.020
 3WZ  plan-2  H23  0.020
 3WZ  plan-2  H61  0.020
 3WZ  plan-2  H24  0.020
 3WZ  plan-2  H60  0.020
 3WZ  plan-2  H59  0.020
 3WZ  plan-3  C30  0.020
 3WZ  plan-3  C29  0.020
 3WZ  plan-3  O7   0.020
 3WZ  plan-3  N3   0.020
 3WZ  plan-3  C5   0.020
 3WZ  plan-3  C28  0.020
 3WZ  plan-4  C7   0.020
 3WZ  plan-4  C8   0.020
 3WZ  plan-4  O1   0.020
 3WZ  plan-4  N1   0.020
 3WZ  plan-4  C12  0.020
 3WZ  plan-4  C9   0.020
 3WZ  plan-5  C14  0.020
 3WZ  plan-5  C16  0.020
 3WZ  plan-5  O2   0.020
 3WZ  plan-5  N2   0.020
 3WZ  plan-5  C17  0.020
 3WZ  plan-5  H16  0.020
 3WZ  plan-6  C35  0.020
 3WZ  plan-6  C34  0.020
 3WZ  plan-6  O8   0.020
 3WZ  plan-6  N4   0.020
 3WZ  plan-6  C30  0.020
 3WZ  plan-6  H44  0.020

