# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Sep 20 09:31:58 2022
#   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  111  50  .  2022-09-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (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  -0.776   4.7424  89.8345  107.2928
 3WZ  C35  C  CT    0  -0.077   6.1417  89.6890  107.6668
 3WZ  C34  C  C     0   0.591   6.9863  90.0667  106.4386
 3WZ  O8   O  O     0  -0.479   6.5104  90.6770  105.4948
 3WZ  C36  C  CH3   0  -0.651   6.3598  88.2293  108.0698
 3WZ  C37  C  CH3   0  -0.648   6.5420  90.6204  108.8243
 3WZ  N4   N  NH1   0  -0.658   8.2856  89.7067  106.4897
 3WZ  C30  C  CH1   0  -0.186   9.2693  90.1204  105.5021
 3WZ  C29  C  C     0   0.551  10.3787  89.0701  105.5561
 3WZ  O7   O  O     0  -0.492  11.1682  89.1324  106.4933
 3WZ  C31  C  CH1   0  -0.216   9.7469  91.5695  105.7421
 3WZ  C33  C  CH3   0  -0.658  10.2575  91.8942  107.1421
 3WZ  C32  C  CH3   0  -0.664  10.7420  92.0065  104.6766
 3WZ  N3   N  NT    0  -0.467  10.4667  88.0424  104.6788
 3WZ  C6   C  CH1   0   0.063  10.5781  88.1358  102.2308
 3WZ  C3   C  CH1   0  -0.292   8.1993  88.0344  103.4446
 3WZ  C5   C  CH1   0  -0.080   9.7222  87.7233  103.4423
 3WZ  C7   C  CH2   0  -0.599  10.0653  87.5313  100.9203
 3WZ  C8   C  C     0   0.547  11.0304  87.8301   99.7915
 3WZ  O6   O  O2    0  -0.488  10.7206  89.5318  102.1263
 3WZ  O1   O  O     0  -0.507  12.1144  87.2549   99.7435
 3WZ  C2   C  CH2   0  -0.439   7.3964  86.7674  103.1057
 3WZ  C1   C  CH3   0  -0.670   7.4386  85.7009  104.1912
 3WZ  C4   C  CH3   0  -0.695   7.7009  89.1886  102.5684
 3WZ  C28  C  CH3   0  -0.535  11.5642  87.1192  104.9642
 3WZ  C27  C  CH3   0  -0.423  12.0557  89.9844  102.1687
 3WZ  C10  C  CH2   0  -0.480   9.4134  90.2557   97.5650
 3WZ  C14  C  CH1   0  -0.445  13.7158  90.0775   96.9145
 3WZ  C16  C  C     0   0.571  13.9950  88.7275   96.2771
 3WZ  N1   N  NR5   0  -0.464  10.6642  88.7471   98.8794
 3WZ  C12  C  CR15  0  -0.086  11.4992  89.0281   97.7120
 3WZ  C11  C  CH2   0  -0.504  10.4973  89.6073   96.7093
 3WZ  C9   C  CH2   0  -0.276   9.3433  89.3690   98.8013
 3WZ  C13  C  CH1   0   0.089  12.7191  89.8964   98.0784
 3WZ  O5   O  O2    0  -0.490  12.3582  91.1086   98.7051
 3WZ  O2   O  O     0  -0.481  14.6345  87.8550   96.8472
 3WZ  N2   N  NH1   0  -0.636  13.4831  88.5371   95.0482
 3WZ  C17  C  CH1   0  -0.160  13.6392  87.2798   94.3705
 3WZ  C25  C  C     0   0.536  15.0808  86.9812   93.9887
 3WZ  O3   O  O     0  -0.432  15.5050  85.8600   93.8742
 3WZ  C18  C  CH2   0  -0.557  12.7608  87.2359   93.1123
 3WZ  C19  C  CR6   0   0.128  11.2965  87.3822   93.4333
 3WZ  C20  C  CR16  0  -0.315  10.5744  88.4834   92.9842
 3WZ  C24  C  CR16  0  -0.294  10.6343  86.4105   94.1830
 3WZ  C21  C  CR16  0  -0.235   9.2204  88.6129   93.2708
 3WZ  C23  C  CR16  0  -0.239   9.2842  86.5377   94.4739
 3WZ  C22  C  CR16  0  -0.269   8.5715  87.6406   94.0172
 3WZ  O4   O  OH1   0  -0.582  15.7893  88.0717   93.7448
 3WZ  H25  H  HNH2  0   0.343   4.1754  89.6689  108.1162
 3WZ  H26  H  HNH2  0   0.342   4.5559  90.7903  107.0142
 3WZ  H1   H  HCH3  0   0.239   5.6693  87.9706  108.8746
 3WZ  H2   H  HCH3  0   0.245   6.1719  87.5531  107.2348
 3WZ  H3   H  HCH3  0   0.227   7.3651  88.0401  108.4458
 3WZ  H7   H  HCH3  0   0.238   5.9248  90.3975  109.6966
 3WZ  H8   H  HCH3  0   0.227   7.5856  90.5052  109.1223
 3WZ  H9   H  HCH3  0   0.235   6.3811  91.6665  108.5571
 3WZ  H44  H  HNH1  0   0.400   8.6412  89.3072  107.3441
 3WZ  H43  H  HCH1  0   0.297   8.7843  90.1269  104.5325
 3WZ  H51  H  HCH1  0   0.233   8.8389  92.1634  105.5965
 3WZ  H4   H  HCH3  0   0.223   9.5921  91.5212  107.9220
 3WZ  H5   H  HCH3  0   0.225  11.2515  91.4935  107.3265
 3WZ  H6   H  HCH3  0   0.218  10.3094  92.9780  107.2593
 3WZ  H10  H  HCH3  0   0.232  10.9756  93.0664  104.7861
 3WZ  H11  H  HCH3  0   0.221  11.6808  91.4548  104.7492
 3WZ  H12  H  HCH3  0   0.231  10.3432  91.8588  103.6724
 3WZ  H19  H  HCH1  0   0.244  11.5643  87.6835  102.4026
 3WZ  H45  H  HCH1  0   0.267   7.9309  88.2603  104.4771
 3WZ  H42  H  HCH1  0   0.265   9.7702  86.6325  103.4128
 3WZ  H17  H  HCH2  0   0.275   9.0549  87.8625  100.7028
 3WZ  H18  H  HCH2  0   0.273  10.0265  86.4457  101.0358
 3WZ  H46  H  HCH2  0   0.232   6.3554  87.0624  102.9481
 3WZ  H47  H  HCH2  0   0.228   7.7347  86.3470  102.1532
 3WZ  H48  H  HCH3  0   0.233   6.8220  84.8435  103.9202
 3WZ  H49  H  HCH3  0   0.223   8.4478  85.3252  104.3712
 3WZ  H50  H  HCH3  0   0.225   7.0626  86.0953  105.1377
 3WZ  H13  H  HCH3  0   0.239   6.7005  89.4721  102.8932
 3WZ  H14  H  HCH3  0   0.242   8.3251  90.0783  102.6079
 3WZ  H15  H  HCH3  0   0.231   7.6200  88.8977  101.5213
 3WZ  H52  H  HCH3  0   0.250  11.4805  86.7074  105.9691
 3WZ  H53  H  HCH3  0   0.245  11.5327  86.2920  104.2606
 3WZ  H54  H  HCH3  0   0.242  12.5388  87.6001  104.8750
 3WZ  H55  H  HCH3  0   0.232  12.0447  91.0632  102.0218
 3WZ  H56  H  HCH3  0   0.213  12.5273  89.7733  103.1338
 3WZ  H57  H  HCH3  0   0.223  12.6718  89.5385  101.3824
 3WZ  H36  H  HCH2  0   0.248   9.6783  91.2746   97.8424
 3WZ  H37  H  HCH2  0   0.253   8.4534  90.3005   97.0524
 3WZ  H38  H  HCH1  0   0.268  13.2842  90.7396   96.1576
 3WZ  H30  H  HCH3  0   0.243  11.6962  93.0060   98.5883
 3WZ  H31  H  HCH3  0   0.218  13.0826  92.6938   97.5460
 3WZ  H32  H  HCH3  0   0.216  11.4781  92.1221   97.0812
 3WZ  H33  H  HCR5  0   0.262  11.8871  88.0765   97.3411
 3WZ  H35  H  HCH2  0   0.249  10.9490  90.2915   95.9915
 3WZ  H34  H  HCH2  0   0.269  10.0680  88.7883   96.1296
 3WZ  H20  H  HCH2  0   0.254   9.1189  89.9367   99.7040
 3WZ  H21  H  HCH2  0   0.241   8.5685  88.6074   98.6813
 3WZ  H22  H  HCH1  0   0.242  13.2571  89.3421   98.8525
 3WZ  H16  H  HNH1  0   0.411  13.0105  89.2950   94.5810
 3WZ  H58  H  HCH1  0   0.292  13.3316  86.4683   95.0351
 3WZ  H28  H  HCH2  0   0.285  12.9369  86.2810   92.6129
 3WZ  H29  H  HCH2  0   0.276  13.0714  88.0205   92.4179
 3WZ  H23  H  HCR6  0   0.252  11.0738  89.2464   92.3983
 3WZ  H61  H  HCR6  0   0.253  11.1754  85.5406   94.5376
 3WZ  H24  H  HCR6  0   0.255   8.6756  89.4763   92.9108
 3WZ  H60  H  HCR6  0   0.255   8.7851  85.7727   95.0550
 3WZ  H59  H  HCR6  0   0.255   7.5175  87.7391   94.2429
 3WZ  H62  H  HOH1  0   0.482  16.6886  87.8284   93.4762
 3WZ  C15  C  CH3   0  -0.653  15.0366  90.6730   97.4020
 3WZ  C26  C  CH3   0  -0.432  12.1506  92.2670   97.9287
 3WZ  H39  H  HCH3  0   0.242  14.8954  91.6532   97.8532
 3WZ  H40  H  HCH3  0   0.233  15.4999  90.0273   98.1473
 3WZ  H41  H  HCH3  0   0.241  15.7378  90.7942   96.5756

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  double    1.204  0.020  1.204
 3WZ  C18  C19  single    1.506  0.020  1.506
 3WZ  C18  C17  single    1.535  0.020  1.535
 3WZ  C20  C21  aromatic  1.390  0.020  1.390
 3WZ  C20  C19  aromatic  1.391  0.020  1.391
 3WZ  C21  C22  aromatic  1.387  0.020  1.387
 3WZ  C19  C24  aromatic  1.395  0.020  1.395
 3WZ  C25  O4   single    1.323  0.020  1.323
 3WZ  C25  C17  single    1.521  0.020  1.521
 3WZ  C22  C23  aromatic  1.390  0.020  1.390
 3WZ  C24  C23  aromatic  1.387  0.020  1.387
 3WZ  C17  N2   single    1.437  0.020  1.437
 3WZ  N2   C16  single    1.345  0.020  1.345
 3WZ  C16  O2   double    1.223  0.020  1.223
 3WZ  C16  C14  single    1.519  0.020  1.519
 3WZ  C11  C10  single    1.526  0.020  1.526
 3WZ  C11  C12  single    1.531  0.020  1.531
 3WZ  C14  C15  single    1.529  0.020  1.529
 3WZ  C14  C13  single    1.543  0.020  1.543
 3WZ  C10  C9   single    1.523  0.020  1.523
 3WZ  C26  O5   single    1.410  0.020  1.410
 3WZ  C12  C13  single    1.542  0.020  1.542
 3WZ  C12  N1   single    1.463  0.020  1.463
 3WZ  C13  O5   single    1.412  0.020  1.412
 3WZ  C9   N1   single    1.462  0.020  1.462
 3WZ  N1   C8   single    1.344  0.020  1.344
 3WZ  C8   O1   double    1.228  0.020  1.228
 3WZ  C8   C7   single    1.515  0.020  1.515
 3WZ  C7   C6   single    1.532  0.020  1.532
 3WZ  C6   O6   single    1.407  0.020  1.407
 3WZ  C6   C5   single    1.540  0.020  1.540
 3WZ  C4   C3   single    1.532  0.020  1.532
 3WZ  C27  O6   single    1.410  0.020  1.410
 3WZ  C5   C3   single    1.554  0.020  1.554
 3WZ  C5   N3   single    1.478  0.020  1.478
 3WZ  C3   C2   single    1.538  0.020  1.538
 3WZ  C32  C31  single    1.522  0.020  1.522
 3WZ  C2   C1   single    1.522  0.020  1.522
 3WZ  N3   C28  single    1.462  0.020  1.462
 3WZ  N3   C29  single    1.354  0.020  1.354
 3WZ  C31  C30  single    1.545  0.020  1.545
 3WZ  C31  C33  single    1.525  0.020  1.525
 3WZ  C30  C29  single    1.529  0.020  1.529
 3WZ  C30  N4   single    1.454  0.020  1.454
 3WZ  C29  O7   double    1.227  0.020  1.227
 3WZ  O8   C34  double    1.221  0.020  1.221
 3WZ  N4   C34  single    1.349  0.020  1.349
 3WZ  C34  C35  single    1.538  0.020  1.538
 3WZ  C35  N5   single    1.456  0.020  1.456
 3WZ  C35  C36  single    1.530  0.020  1.530
 3WZ  C35  C37  single    1.539  0.020  1.539
 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
 3WZ  O4   H62  single    0.850  0.020  0.980

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  105.95  3.000
 3WZ  H26  N5   C35  110.00  3.000
 3WZ  H25  N5   C35  108.23  3.000
 3WZ  C37  C35  C36  110.02  3.000
 3WZ  C37  C35  C34  108.02  3.000
 3WZ  C36  C35  C34  111.50  3.000
 3WZ  C37  C35  N5   112.51  3.000
 3WZ  C36  C35  N5   107.46  3.000
 3WZ  C34  C35  N5   107.35  3.000
 3WZ  N4   C34  O8   122.56  3.000
 3WZ  N4   C34  C35  115.67  3.000
 3WZ  O8   C34  C35  121.76  3.000
 3WZ  H3   C36  H2   108.38  3.000
 3WZ  H3   C36  H1   106.74  3.000
 3WZ  H2   C36  H1   107.97  3.000
 3WZ  H3   C36  C35  112.83  3.000
 3WZ  H2   C36  C35  111.42  3.000
 3WZ  H1   C36  C35  109.28  3.000
 3WZ  H9   C37  H8   108.00  3.000
 3WZ  H9   C37  H7   107.94  3.000
 3WZ  H8   C37  H7   107.52  3.000
 3WZ  H9   C37  C35  110.95  3.000
 3WZ  H8   C37  C35  112.97  3.000
 3WZ  H7   C37  C35  109.29  3.000
 3WZ  H44  N4   C30  116.74  3.000
 3WZ  H44  N4   C34  118.52  3.000
 3WZ  C30  N4   C34  123.36  3.000
 3WZ  H43  C30  C31  105.77  3.000
 3WZ  H43  C30  C29  111.12  3.000
 3WZ  C31  C30  C29  114.50  3.000
 3WZ  H43  C30  N4   107.85  3.000
 3WZ  C29  C30  N4   105.75  3.000
 3WZ  C31  C30  N4   111.75  3.000
 3WZ  N3   C29  O7   119.44  3.000
 3WZ  O7   C29  C30  117.33  3.000
 3WZ  N3   C29  C30  123.07  3.000
 3WZ  H51  C31  C32  107.06  3.000
 3WZ  H51  C31  C33  106.51  3.000
 3WZ  C32  C31  C33  111.26  3.000
 3WZ  H51  C31  C30  103.40  3.000
 3WZ  C33  C31  C30  116.48  3.000
 3WZ  C32  C31  C30  111.27  3.000
 3WZ  H6   C33  H5   107.71  3.000
 3WZ  H6   C33  H4   106.97  3.000
 3WZ  H5   C33  H4   108.08  3.000
 3WZ  H6   C33  C31  109.02  3.000
 3WZ  H5   C33  C31  112.53  3.000
 3WZ  H4   C33  C31  112.29  3.000
 3WZ  H12  C32  H11  107.90  3.000
 3WZ  H12  C32  H10  107.59  3.000
 3WZ  H11  C32  H10  107.48  3.000
 3WZ  H12  C32  C31  111.51  3.000
 3WZ  H11  C32  C31  111.76  3.000
 3WZ  H10  C32  C31  110.41  3.000
 3WZ  C28  N3   C5   113.88  3.000
 3WZ  C28  N3   C29  113.68  3.000
 3WZ  C5   N3   C29  132.31  3.000
 3WZ  H19  C6   O6   109.22  3.000
 3WZ  H19  C6   C7   105.77  3.000
 3WZ  O6   C6   C7   111.22  3.000
 3WZ  H19  C6   C5   105.41  3.000
 3WZ  O6   C6   C5   112.37  3.000
 3WZ  C7   C6   C5   112.42  3.000
 3WZ  H45  C3   C4   107.78  3.000
 3WZ  H45  C3   C2   104.53  3.000
 3WZ  C4   C3   C2   108.95  3.000
 3WZ  H45  C3   C5   106.49  3.000
 3WZ  C2   C3   C5   110.26  3.000
 3WZ  C4   C3   C5   117.94  3.000
 3WZ  H42  C5   C3   104.06  3.000
 3WZ  H42  C5   C6   102.82  3.000
 3WZ  C3   C5   C6   119.48  3.000
 3WZ  H42  C5   N3   102.48  3.000
 3WZ  C3   C5   N3   116.68  3.000
 3WZ  C6   C5   N3   108.69  3.000
 3WZ  H18  C7   H17  106.94  3.000
 3WZ  H18  C7   C8   107.30  3.000
 3WZ  H17  C7   C8   112.56  3.000
 3WZ  H18  C7   C6   108.28  3.000
 3WZ  H17  C7   C6   111.26  3.000
 3WZ  C8   C7   C6   110.27  3.000
 3WZ  N1   C8   O1   122.24  3.000
 3WZ  O1   C8   C7   119.94  3.000
 3WZ  N1   C8   C7   117.81  3.000
 3WZ  C27  O6   C6   114.33  3.000
 3WZ  H47  C2   H46  105.80  3.000
 3WZ  H47  C2   C1   110.05  3.000
 3WZ  H46  C2   C1   108.55  3.000
 3WZ  H47  C2   C3   110.29  3.000
 3WZ  H46  C2   C3   107.85  3.000
 3WZ  C1   C2   C3   113.93  3.000
 3WZ  H50  C1   H49  107.44  3.000
 3WZ  H50  C1   H48  107.74  3.000
 3WZ  H49  C1   H48  107.05  3.000
 3WZ  H50  C1   C2   110.82  3.000
 3WZ  H49  C1   C2   112.59  3.000
 3WZ  H48  C1   C2   110.98  3.000
 3WZ  H15  C4   H14  107.21  3.000
 3WZ  H15  C4   H13  106.73  3.000
 3WZ  H14  C4   H13  107.66  3.000
 3WZ  H15  C4   C3   111.87  3.000
 3WZ  H14  C4   C3   114.12  3.000
 3WZ  H13  C4   C3   108.92  3.000
 3WZ  H54  C28  H53  107.99  3.000
 3WZ  H54  C28  H52  108.11  3.000
 3WZ  H53  C28  H52  107.90  3.000
 3WZ  H54  C28  N3   112.11  3.000
 3WZ  H53  C28  N3   109.43  3.000
 3WZ  H52  C28  N3   111.16  3.000
 3WZ  H57  C27  H56  108.21  3.000
 3WZ  H57  C27  H55  108.21  3.000
 3WZ  H56  C27  H55  108.33  3.000
 3WZ  H57  C27  O6   112.38  3.000
 3WZ  H56  C27  O6   111.86  3.000
 3WZ  H55  C27  O6   107.72  3.000
 3WZ  H37  C10  H36  107.21  3.000
 3WZ  H37  C10  C9   111.43  3.000
 3WZ  H36  C10  C9   110.44  3.000
 3WZ  H37  C10  C11  112.31  3.000
 3WZ  H36  C10  C11  111.58  3.000
 3WZ  C9   C10  C11  103.92  3.000
 3WZ  H38  C14  C13  109.76  3.000
 3WZ  H38  C14  C16  108.66  3.000
 3WZ  C13  C14  C16  109.33  3.000
 3WZ  H38  C14  C15  109.01  3.000
 3WZ  C13  C14  C15  111.30  3.000
 3WZ  C16  C14  C15  108.74  3.000
 3WZ  N2   C16  O2   121.61  3.000
 3WZ  O2   C16  C14  122.32  3.000
 3WZ  N2   C16  C14  116.06  3.000
 3WZ  C9   N1   C12  113.05  3.000
 3WZ  C9   N1   C8   124.92  3.000
 3WZ  C12  N1   C8   121.14  3.000
 3WZ  H33  C12  C13  106.88  3.000
 3WZ  H33  C12  C11  109.85  3.000
 3WZ  C13  C12  C11  117.41  3.000
 3WZ  H33  C12  N1   107.84  3.000
 3WZ  C13  C12  N1   111.73  3.000
 3WZ  C11  C12  N1   102.81  3.000
 3WZ  H34  C11  H35  106.52  3.000
 3WZ  H35  C11  C12  113.43  3.000
 3WZ  H34  C11  C12  108.74  3.000
 3WZ  H35  C11  C10  113.40  3.000
 3WZ  H34  C11  C10  109.72  3.000
 3WZ  C12  C11  C10  104.97  3.000
 3WZ  H21  C9   H20  107.93  3.000
 3WZ  H21  C9   N1   110.48  3.000
 3WZ  H20  C9   N1   111.31  3.000
 3WZ  H21  C9   C10  110.44  3.000
 3WZ  H20  C9   C10  112.25  3.000
 3WZ  N1   C9   C10  104.44  3.000
 3WZ  H22  C13  O5   104.29  3.000
 3WZ  H22  C13  C12  105.79  3.000
 3WZ  O5   C13  C12  112.76  3.000
 3WZ  H22  C13  C14  106.01  3.000
 3WZ  O5   C13  C14  113.53  3.000
 3WZ  C12  C13  C14  113.45  3.000
 3WZ  C13  O5   C26  119.92  3.000
 3WZ  H16  N2   C17  119.36  3.000
 3WZ  H16  N2   C16  119.71  3.000
 3WZ  C17  N2   C16  120.90  3.000
 3WZ  H58  C17  C18  108.42  3.000
 3WZ  H58  C17  C25  105.88  3.000
 3WZ  C18  C17  C25  109.32  3.000
 3WZ  H58  C17  N2   109.41  3.000
 3WZ  C25  C17  N2   113.15  3.000
 3WZ  C18  C17  N2   110.46  3.000
 3WZ  O4   C25  O3   124.14  3.000
 3WZ  O4   C25  C17  113.08  3.000
 3WZ  O3   C25  C17  122.72  3.000
 3WZ  H29  C18  H28  106.95  3.000
 3WZ  H29  C18  C19  109.99  3.000
 3WZ  H28  C18  C19  109.83  3.000
 3WZ  H29  C18  C17  109.73  3.000
 3WZ  H28  C18  C17  107.92  3.000
 3WZ  C19  C18  C17  112.26  3.000
 3WZ  C24  C19  C20  118.59  3.000
 3WZ  C24  C19  C18  120.56  3.000
 3WZ  C20  C19  C18  120.84  3.000
 3WZ  H23  C20  C21  119.65  3.000
 3WZ  H23  C20  C19  119.50  3.000
 3WZ  C21  C20  C19  120.85  3.000
 3WZ  H61  C24  C23  119.40  3.000
 3WZ  H61  C24  C19  119.86  3.000
 3WZ  C23  C24  C19  120.74  3.000
 3WZ  H24  C21  C22  120.18  3.000
 3WZ  H24  C21  C20  119.73  3.000
 3WZ  C22  C21  C20  120.09  3.000
 3WZ  H60  C23  C22  120.04  3.000
 3WZ  H60  C23  C24  119.77  3.000
 3WZ  C22  C23  C24  120.19  3.000
 3WZ  H59  C22  C23  120.19  3.000
 3WZ  H59  C22  C21  120.27  3.000
 3WZ  C23  C22  C21  119.55  3.000
 3WZ  H62  O4   C25  109.93  3.000
 3WZ  H41  C15  H40  108.11  3.000
 3WZ  H41  C15  H39  107.31  3.000
 3WZ  H40  C15  H39  107.78  3.000
 3WZ  H41  C15  C14  110.93  3.000
 3WZ  H40  C15  C14  110.78  3.000
 3WZ  H39  C15  C14  111.77  3.000
 3WZ  H32  C26  H31  107.76  3.000
 3WZ  H32  C26  H30  107.64  3.000
 3WZ  H31  C26  H30  107.60  3.000
 3WZ  H32  C26  O5   114.16  3.000
 3WZ  H31  C26  O5   112.81  3.000
 3WZ  H30  C26  O5   106.57  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  H59  C22  C23  C24   180.00   0.0  0
 3WZ  CONST_15  H60  C23  C22  C21   180.00   0.0  0
 3WZ  CONST_16  H24  C21  C22  C23   180.00   0.0  0
 3WZ  CONST_17  H23  C20  C21  C22   180.00   0.0  0
 3WZ  CONST_18  H61  C24  C23  C22   180.00   0.0  0
 3WZ  CONST_19  C12  N1   C8   C7    180.00   0.0  0
 3WZ  CONST_20  C9   N1   C8   C7      0.00   0.0  0
 3WZ  CONST_21  C12  N1   C8   O1      0.00   0.0  0
 3WZ  CONST_22  C9   N1   C8   O1    180.00   0.0  0
 3WZ  CONST_23  C30  N4   C34  C35   180.00   0.0  0
 3WZ  CONST_24  C30  N4   C34  O8      0.00   0.0  0
 3WZ  CONST_25  C5   N3   C29  C30     0.00   0.0  0
 3WZ  CONST_26  C28  N3   C29  C30   180.00   0.0  0
 3WZ  CONST_27  C5   N3   C29  O7    180.00   0.0  0
 3WZ  CONST_28  C28  N3   C29  O7      0.00   0.0  0
 3WZ  CONST_29  C17  N2   C16  C14   180.00   0.0  0
 3WZ  CONST_30  C17  N2   C16  O2      0.00   0.0  0
 3WZ  CONST_31  H44  N4   C34  C35     0.00   0.0  0
 3WZ  CONST_32  H44  N4   C34  O8    180.00   0.0  0
 3WZ  CONST_33  H16  N2   C16  C14     0.00   0.0  0
 3WZ  CONST_34  H16  N2   C16  O2    180.00   0.0  0
 3WZ  CONST_35  H62  O4   C25  C17   180.00   0.0  0
 3WZ  CONST_36  H62  O4   C25  O3      0.00   0.0  0
 3WZ  Var_01    C12  N1   C9   C10    -7.40  30.0  1
 3WZ  Var_02    C11  C10  C9   N1     24.89  30.0  1
 3WZ  Var_03    C9   C10  C11  C12   -33.29  30.0  1
 3WZ  Var_04    C10  C9   N1   C8   -176.67  30.0  1
 3WZ  Var_05    H36  C10  C9   N1    -94.90  30.0  1
 3WZ  Var_06    H37  C10  C9   N1    146.05  30.0  1
 3WZ  Var_07    H36  C10  C11  C12    85.72  30.0  1
 3WZ  Var_08    H37  C10  C11  C12  -153.86  30.0  1
 3WZ  Var_09    H20  C9   N1   C12  -128.74  30.0  1
 3WZ  Var_10    H21  C9   N1   C12   111.36  30.0  1
 3WZ  Var_11    H20  C9   C10  C11   145.60  30.0  1
 3WZ  Var_12    H21  C9   C10  C11   -93.90  30.0  1
 3WZ  Var_13    H34  C11  C10  C9     83.40  30.0  1
 3WZ  Var_14    H35  C11  C10  C9   -157.64  30.0  1
 3WZ  Var_15    C20  C19  C18  C17   115.70  30.0  2
 3WZ  Var_16    C24  C19  C18  C17   -64.62  30.0  2
 3WZ  Var_17    H20  C9   N1   C8     61.99  30.0  1
 3WZ  Var_18    H21  C9   N1   C8    -57.91  30.0  1
 3WZ  Var_19    H28  C18  C19  C20  -124.23  30.0  2
 3WZ  Var_20    H29  C18  C19  C20    -6.79  30.0  2
 3WZ  Var_21    H28  C18  C19  C24    55.45  30.0  2
 3WZ  Var_22    H29  C18  C19  C24   172.89  30.0  2
 3WZ  Var_23    N1   C8   C7   C6   -106.88  30.0  2
 3WZ  Var_24    H17  C7   C8   N1     18.01  30.0  3
 3WZ  Var_25    H18  C7   C8   N1    135.39  30.0  3
 3WZ  Var_26    O8   C34  C35  N5     15.94  30.0  1
 3WZ  Var_27    N4   C34  C35  N5   -165.50  30.0  1
 3WZ  Var_28    C36  C35  C34  O8    133.39  30.0  3
 3WZ  Var_29    C37  C35  C34  O8   -105.62  30.0  3
 3WZ  Var_30    N4   C34  C35  C36   -48.05  30.0  1
 3WZ  Var_31    N4   C34  C35  C37    72.94  30.0  1
 3WZ  Var_32    O1   C8   C7   C6     72.08  30.0  2
 3WZ  Var_33    H1   C36  C35  N5    -56.72  30.0  3
 3WZ  Var_34    H2   C36  C35  N5     62.51  30.0  3
 3WZ  Var_35    H3   C36  C35  N5   -175.29  30.0  3
 3WZ  Var_36    H7   C37  C35  N5     59.36  30.0  3
 3WZ  Var_37    H8   C37  C35  N5    179.01  30.0  3
 3WZ  Var_38    H9   C37  C35  N5    -59.55  30.0  3
 3WZ  Var_39    H25  N5   C35  C34  -175.03  30.0  3
 3WZ  Var_40    H26  N5   C35  C34   -59.71  30.0  3
 3WZ  Var_41    H1   C36  C35  C34  -174.10  30.0  3
 3WZ  Var_42    H2   C36  C35  C34   -54.87  30.0  3
 3WZ  Var_43    H3   C36  C35  C34    67.32  30.0  3
 3WZ  Var_44    H7   C37  C35  C34   177.67  30.0  3
 3WZ  Var_45    H8   C37  C35  C34   -62.67  30.0  3
 3WZ  Var_46    H9   C37  C35  C34    58.77  30.0  3
 3WZ  Var_47    H25  N5   C35  C36    64.92  30.0  3
 3WZ  Var_48    H26  N5   C35  C36  -179.76  30.0  3
 3WZ  Var_49    H7   C37  C35  C36   -60.42  30.0  3
 3WZ  Var_50    H8   C37  C35  C36    59.24  30.0  3
 3WZ  Var_51    H9   C37  C35  C36  -179.32  30.0  3
 3WZ  Var_52    H25  N5   C35  C37   -56.33  30.0  3
 3WZ  Var_53    H26  N5   C35  C37    58.99  30.0  3
 3WZ  Var_54    H1   C36  C35  C37    66.08  30.0  3
 3WZ  Var_55    H2   C36  C35  C37  -174.69  30.0  3
 3WZ  Var_56    H3   C36  C35  C37   -52.49  30.0  3
 3WZ  Var_57    H10  C32  C31  C30   173.01  30.0  3
 3WZ  Var_58    H11  C32  C31  C30   -67.41  30.0  3
 3WZ  Var_59    H12  C32  C31  C30    53.45  30.0  3
 3WZ  Var_60    H4   C33  C31  C30   -46.75  30.0  3
 3WZ  Var_61    H5   C33  C31  C30    75.46  30.0  3
 3WZ  Var_62    H6   C33  C31  C30  -165.11  30.0  3
 3WZ  Var_63    H52  C28  N3   C29    57.36  30.0  3
 3WZ  Var_64    H53  C28  N3   C29   176.43  30.0  3
 3WZ  Var_65    H54  C28  N3   C29   -63.78  30.0  3
 3WZ  Var_66    H10  C32  C31  C33   -55.31  30.0  3
 3WZ  Var_67    H11  C32  C31  C33    64.27  30.0  3
 3WZ  Var_68    H12  C32  C31  C33  -174.87  30.0  3
 3WZ  Var_69    H4   C33  C31  C32  -175.71  30.0  3
 3WZ  Var_70    H5   C33  C31  C32   -53.50  30.0  3
 3WZ  Var_71    H6   C33  C31  C32    65.93  30.0  3
 3WZ  Var_72    H55  C27  O6   C6    176.75  30.0  3
 3WZ  Var_73    H56  C27  O6   C6    -64.31  30.0  3
 3WZ  Var_74    H57  C27  O6   C6     57.65  30.0  3
 3WZ  Var_75    H48  C1   C2   C3    177.65  30.0  3
 3WZ  Var_76    H49  C1   C2   C3    -62.38  30.0  3
 3WZ  Var_77    H50  C1   C2   C3     57.98  30.0  3
 3WZ  Var_78    H52  C28  N3   C5   -126.33  30.0  3
 3WZ  Var_79    H53  C28  N3   C5     -7.26  30.0  3
 3WZ  Var_80    H54  C28  N3   C5    112.53  30.0  3
 3WZ  Var_81    H17  C7   C8   O1   -163.02  30.0  3
 3WZ  Var_82    H18  C7   C8   O1    -45.65  30.0  3
 3WZ  Var_83    H30  C26  O5   C13   168.97  30.0  3
 3WZ  Var_84    H31  C26  O5   C13   -73.16  30.0  3
 3WZ  Var_85    H32  C26  O5   C13    50.29  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-1  H62  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

