# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  1 08:28:03 2020
#   Inital geometry file: a 258 line input string
#   Ligand name: 2-methyl-L-prolyl-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@]3(C)CCCN3)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
 3WY  3WY  2-methyl-L-prolyl-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  114  52  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3WY
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
 3WY  C36  C  CH2    0  -0.472   6.6346   4.0965  -1.3772
 3WY  C35  C  CT     0   0.022   6.4575   2.6324  -1.8387
 3WY  C37  C  CH2    0  -0.461   5.2984   4.7479  -1.7077
 3WY  C34  C  C      0   0.558   6.0901   1.7703  -0.6185
 3WY  N5   N  NH1    0  -0.637   5.3444   2.6820  -2.7932
 3WY  O8   O  O      0  -0.513   6.9137   1.5237   0.2554
 3WY  C39  C  CH3    0  -0.679   7.7312   2.0712  -2.4642
 3WY  C38  C  CH2    0  -0.270   4.9372   4.0661  -3.0171
 3WY  N4   N  NH1    0  -0.624   4.8226   1.3497  -0.6039
 3WY  C30  C  CH1    0  -0.200   4.2518   0.5230   0.4217
 3WY  C29  C  C      0   0.578   3.4762  -0.6156  -0.2416
 3WY  O7   O  O      0  -0.495   3.0178  -0.4474  -1.3659
 3WY  C31  C  CH1    0  -0.234   3.3223   1.3238   1.3675
 3WY  C33  C  CH3    0  -0.653   4.1307   2.3228   2.1864
 3WY  C32  C  CH3    0  -0.680   2.1919   2.0251   0.6228
 3WY  N3   N  NT     0  -0.462   3.2852  -1.7511   0.4667
 3WY  C6   C  CH1    0   0.073   1.0526  -2.6848   0.8426
 3WY  C3   C  CH1    0  -0.217   2.9648  -4.1205  -0.2447
 3WY  C5   C  CH1    0  -0.120   2.3225  -2.7388  -0.0337
 3WY  C7   C  CH2    0  -0.660  -0.2478  -2.9424   0.0691
 3WY  C8   C  C      0   0.583  -1.3687  -1.9835   0.4435
 3WY  O6   O  O2     0  -0.483   1.2120  -3.5628   1.9330
 3WY  O1   O  O      0  -0.480  -1.1665  -0.9885   1.1264
 3WY  C2   C  CH2    0  -0.423   4.1752  -4.0304  -1.1967
 3WY  C1   C  CH3    0  -0.667   5.5276  -3.8230  -0.5249
 3WY  C4   C  CH3    0  -0.678   1.9446  -5.1163  -0.7938
 3WY  C28  C  CH3    0  -0.564   3.8006  -1.9499   1.8095
 3WY  C27  C  CH3    0  -0.400   0.3038  -3.3604   2.9854
 3WY  C10  C  CH2    0  -0.456  -3.9742  -2.6857  -1.8586
 3WY  C14  C  CH1    0  -0.405  -5.2740  -0.2667   1.8321
 3WY  C16  C  C      0   0.568  -4.4894   1.0371   1.8972
 3WY  N1   N  NT     0  -0.487  -2.5919  -2.2724  -0.0352
 3WY  C12  C  CH1    0  -0.058  -3.6974  -1.3344   0.1532
 3WY  C11  C  CH2    0  -0.484  -4.7201  -1.7325  -0.9256
 3WY  C9   C  CH2    0  -0.287  -2.9428  -3.3431  -0.9538
 3WY  C13  C  CH1    0   0.066  -4.2596  -1.3992   1.5772
 3WY  O5   O  O2     0  -0.496  -4.8655  -2.6533   1.8029
 3WY  O2   O  O      0  -0.512  -3.7633   1.2832   2.8539
 3WY  N2   N  NH1    0  -0.610  -4.6027   1.8499   0.8418
 3WY  C17  C  CH1    0  -0.193  -3.8835   3.0940   0.7313
 3WY  C25  C  C      0   0.414  -4.6030   4.2865   1.4140
 3WY  O3   O  O      0  -0.587  -5.6843   4.0637   1.9806
 3WY  C18  C  CH2    0  -0.544  -3.5787   3.3980  -0.7399
 3WY  C19  C  CR6    0   0.149  -2.8769   2.2696  -1.4461
 3WY  C20  C  CR16   0  -0.293  -1.5954   1.8695  -1.0688
 3WY  C24  C  CR16   0  -0.327  -3.5034   1.5824  -2.4825
 3WY  C21  C  CR16   0  -0.227  -0.9624   0.8121  -1.7053
 3WY  C23  C  CR16   0  -0.239  -2.8709   0.5276  -3.1278
 3WY  C22  C  CR16   0  -0.268  -1.5982   0.1359  -2.7381
 3WY  O4   O  OC    -1  -0.616  -4.0012   5.3762   1.3293
 3WY  H1   H  HCH2   0   0.252   6.9212   4.1820  -0.3292
 3WY  H2   H  HCH2   0   0.240   7.4284   4.5615  -1.9680
 3WY  H6   H  HCH2   0   0.229   4.5528   4.5262  -0.9393
 3WY  H7   H  HCH2   0   0.245   5.3624   5.8315  -1.8022
 3WY  H23  H  HNH1   0   0.363   5.5649   2.2005  -3.6541
 3WY  H55  H  HCH3   0   0.241   8.5586   2.0768  -1.7568
 3WY  H56  H  HCH3   0   0.237   7.5898   1.0442  -2.8076
 3WY  H57  H  HCH3   0   0.237   8.0186   2.6780  -3.3243
 3WY  H58  H  HCH2   0   0.230   3.8727   4.1294  -3.2513
 3WY  H59  H  HCH2   0   0.208   5.4861   4.5349  -3.8434
 3WY  H41  H  HNH1   0   0.397   4.2907   1.5892  -1.4331
 3WY  H40  H  HCH1   0   0.269   5.0837   0.1411   1.0146
 3WY  H48  H  HCH1   0   0.239   2.8725   0.6111   2.0658
 3WY  H3   H  HCH3   0   0.222   4.5824   3.0855   1.5499
 3WY  H4   H  HCH3   0   0.234   3.4862   2.8347   2.9020
 3WY  H5   H  HCH3   0   0.229   4.9299   1.8343   2.7454
 3WY  H10  H  HCH3   0   0.220   2.5817   2.7592  -0.0849
 3WY  H8   H  HCH3   0   0.246   1.5587   1.3302   0.0718
 3WY  H9   H  HCH3   0   0.238   1.5526   2.5585   1.3269
 3WY  H17  H  HCH1   0   0.236   0.9891  -1.6532   1.2153
 3WY  H42  H  HCH1   0   0.223   3.3137  -4.5170   0.7142
 3WY  H39  H  HCH1   0   0.266   2.0327  -2.3806  -1.0204
 3WY  H15  H  HCH2   0   0.280  -0.0783  -2.8243  -1.0062
 3WY  H16  H  HCH2   0   0.281  -0.5779  -3.9755   0.2003
 3WY  H43  H  HCH2   0   0.224   4.2283  -4.9623  -1.7664
 3WY  H44  H  HCH2   0   0.221   4.0048  -3.2434  -1.9373
 3WY  H45  H  HCH3   0   0.228   6.3332  -3.8591  -1.2596
 3WY  H46  H  HCH3   0   0.224   5.5982  -2.8643  -0.0141
 3WY  H47  H  HCH3   0   0.217   5.7212  -4.6041   0.2131
 3WY  H11  H  HCH3   0   0.216   1.5278  -4.7834  -1.7477
 3WY  H12  H  HCH3   0   0.238   2.4224  -6.0813  -0.9662
 3WY  H13  H  HCH3   0   0.236   1.1196  -5.2846  -0.1051
 3WY  H49  H  HCH3   0   0.250   3.1702  -1.4936   2.5752
 3WY  H50  H  HCH3   0   0.274   3.8604  -3.0129   2.0186
 3WY  H51  H  HCH3   0   0.256   4.8076  -1.5558   1.9160
 3WY  H52  H  HCH3   0   0.206   0.3161  -2.3266   3.3471
 3WY  H53  H  HCH3   0   0.201  -0.7277  -3.6078   2.7081
 3WY  H54  H  HCH3   0   0.234   0.5970  -4.0175   3.8033
 3WY  H33  H  HCH2   0   0.243  -4.6309  -3.4128  -2.3356
 3WY  H34  H  HCH2   0   0.240  -3.4610  -2.1312  -2.6440
 3WY  H35  H  HCH1   0   0.253  -5.9922  -0.2252   1.0051
 3WY  H30  H  HCH1   0   0.288  -3.3210  -0.3273  -0.0398
 3WY  H31  H  HCH2   0   0.245  -5.0932  -0.8538  -1.4499
 3WY  H32  H  HCH2   0   0.240  -5.5786  -2.2415  -0.4871
 3WY  H18  H  HCH2   0   0.235  -3.3714  -4.1932  -0.4142
 3WY  H19  H  HCH2   0   0.255  -2.0784  -3.7044  -1.5075
 3WY  H20  H  HCH1   0   0.236  -3.4380  -1.2572   2.2889
 3WY  H14  H  HNH1   0   0.386  -5.2953   1.6367   0.1418
 3WY  H60  H  HCH1   0   0.244  -2.9296   2.9576   1.2477
 3WY  H25  H  HCH2   0   0.244  -4.5075   3.6372  -1.2671
 3WY  H26  H  HCH2   0   0.257  -2.9678   4.3009  -0.7672
 3WY  H21  H  HCR6   0   0.232  -1.0851   2.3861  -0.2631
 3WY  H63  H  HCR6   0   0.243  -4.5005   1.8763  -2.7900
 3WY  H22  H  HCR6   0   0.243   0.0311   0.5112  -1.3966
 3WY  H62  H  HCR6   0   0.251  -3.3769   0.0105  -3.9334
 3WY  H61  H  HCR6   0   0.247  -1.1059  -0.6917  -3.2331
 3WY  C26  C  CH3    0  -0.407  -4.1344  -3.5264   2.6275
 3WY  C15  C  CH3    0  -0.648  -6.0445  -0.4705   3.1326
 3WY  H36  H  HCH3   0   0.232  -6.7032   0.3767   3.3288
 3WY  H27  H  HCH3   0   0.208  -3.9138  -3.0829   3.6047
 3WY  H28  H  HCH3   0   0.231  -4.7399  -4.4187   2.7860
 3WY  H29  H  HCH3   0   0.206  -3.1857  -3.8365   2.1765
 3WY  H37  H  HCH3   0   0.236  -6.6638  -1.3634   3.0807
 3WY  H38  H  HCH3   0   0.222  -5.3694  -0.5737   3.9824

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
 3WY  O3   C25  deloc     1.241  0.020  1.241
 3WY  C20  C21  aromatic  1.387  0.020  1.387
 3WY  C20  C19  aromatic  1.394  0.020  1.394
 3WY  C21  C22  aromatic  1.389  0.020  1.389
 3WY  C18  C19  single    1.505  0.020  1.505
 3WY  C18  C17  single    1.533  0.020  1.533
 3WY  C19  C24  aromatic  1.392  0.020  1.392
 3WY  C25  O4   deloc     1.248  0.020  1.248
 3WY  C25  C17  single    1.551  0.020  1.551
 3WY  C22  C23  aromatic  1.387  0.020  1.387
 3WY  C24  C23  aromatic  1.389  0.020  1.389
 3WY  C17  N2   single    1.441  0.020  1.441
 3WY  N2   C16  single    1.337  0.020  1.337
 3WY  C16  O2   double    1.226  0.020  1.226
 3WY  C16  C14  single    1.523  0.020  1.523
 3WY  C11  C10  single    1.528  0.020  1.528
 3WY  C11  C12  single    1.539  0.020  1.539
 3WY  C10  C9   single    1.521  0.020  1.521
 3WY  C14  C15  single    1.525  0.020  1.525
 3WY  C14  C13  single    1.542  0.020  1.542
 3WY  C12  C13  single    1.532  0.020  1.532
 3WY  C12  N1   single    1.462  0.020  1.462
 3WY  C9   N1   single    1.454  0.020  1.454
 3WY  C26  O5   single    1.406  0.020  1.406
 3WY  C13  O5   single    1.411  0.020  1.411
 3WY  N1   C8   single    1.345  0.020  1.345
 3WY  O1   C8   double    1.224  0.020  1.224
 3WY  C8   C7   single    1.522  0.020  1.522
 3WY  C7   C6   single    1.535  0.020  1.535
 3WY  C6   O6   single    1.409  0.020  1.409
 3WY  C6   C5   single    1.544  0.020  1.544
 3WY  C27  O6   single    1.405  0.020  1.405
 3WY  C4   C3   single    1.528  0.020  1.528
 3WY  C5   C3   single    1.538  0.020  1.538
 3WY  C5   N3   single    1.467  0.020  1.467
 3WY  C2   C3   single    1.543  0.020  1.543
 3WY  C2   C1   single    1.524  0.020  1.524
 3WY  C32  C31  single    1.524  0.020  1.524
 3WY  N3   C28  single    1.452  0.020  1.452
 3WY  N3   C29  single    1.352  0.020  1.352
 3WY  C31  C30  single    1.549  0.020  1.549
 3WY  C31  C33  single    1.524  0.020  1.524
 3WY  C30  C29  single    1.529  0.020  1.529
 3WY  C30  N4   single    1.436  0.020  1.436
 3WY  C29  O7   double    1.226  0.020  1.226
 3WY  O8   C34  double    1.226  0.020  1.226
 3WY  N4   C34  single    1.336  0.020  1.336
 3WY  C34  C35  single    1.539  0.020  1.539
 3WY  C37  C36  single    1.523  0.020  1.523
 3WY  C37  C38  single    1.520  0.020  1.520
 3WY  C36  C35  single    1.545  0.020  1.545
 3WY  C35  N5   single    1.467  0.020  1.467
 3WY  C35  C39  single    1.526  0.020  1.526
 3WY  C38  N5   single    1.460  0.020  1.460
 3WY  C36  H1   single    0.970  0.020  1.090
 3WY  C36  H2   single    0.970  0.020  1.090
 3WY  C33  H3   single    0.970  0.020  1.090
 3WY  C33  H4   single    0.970  0.020  1.090
 3WY  C33  H5   single    0.970  0.020  1.090
 3WY  C37  H6   single    0.970  0.020  1.090
 3WY  C37  H7   single    0.970  0.020  1.090
 3WY  C32  H8   single    0.970  0.020  1.090
 3WY  C32  H9   single    0.970  0.020  1.090
 3WY  C32  H10  single    0.970  0.020  1.090
 3WY  C4   H11  single    0.970  0.020  1.090
 3WY  C4   H12  single    0.970  0.020  1.090
 3WY  C4   H13  single    0.970  0.020  1.090
 3WY  N2   H14  single    0.860  0.020  1.020
 3WY  C7   H15  single    0.970  0.020  1.090
 3WY  C7   H16  single    0.970  0.020  1.090
 3WY  C6   H17  single    0.970  0.020  1.090
 3WY  C9   H18  single    0.970  0.020  1.090
 3WY  C9   H19  single    0.970  0.020  1.090
 3WY  C13  H20  single    0.970  0.020  1.090
 3WY  C20  H21  single    0.930  0.020  1.080
 3WY  C21  H22  single    0.930  0.020  1.080
 3WY  N5   H23  single    0.890  0.020  1.040
 3WY  C18  H25  single    0.970  0.020  1.090
 3WY  C18  H26  single    0.970  0.020  1.090
 3WY  C26  H27  single    0.970  0.020  1.090
 3WY  C26  H28  single    0.970  0.020  1.090
 3WY  C26  H29  single    0.970  0.020  1.090
 3WY  C12  H30  single    0.970  0.020  1.090
 3WY  C11  H31  single    0.970  0.020  1.090
 3WY  C11  H32  single    0.970  0.020  1.090
 3WY  C10  H33  single    0.970  0.020  1.090
 3WY  C10  H34  single    0.970  0.020  1.090
 3WY  C14  H35  single    0.970  0.020  1.090
 3WY  C15  H36  single    0.970  0.020  1.090
 3WY  C15  H37  single    0.970  0.020  1.090
 3WY  C15  H38  single    0.970  0.020  1.090
 3WY  C5   H39  single    0.970  0.020  1.090
 3WY  C30  H40  single    0.970  0.020  1.090
 3WY  N4   H41  single    0.860  0.020  1.020
 3WY  C3   H42  single    0.970  0.020  1.090
 3WY  C2   H43  single    0.970  0.020  1.090
 3WY  C2   H44  single    0.970  0.020  1.090
 3WY  C1   H45  single    0.970  0.020  1.090
 3WY  C1   H46  single    0.970  0.020  1.090
 3WY  C1   H47  single    0.970  0.020  1.090
 3WY  C31  H48  single    0.970  0.020  1.090
 3WY  C28  H49  single    0.970  0.020  1.090
 3WY  C28  H50  single    0.970  0.020  1.090
 3WY  C28  H51  single    0.970  0.020  1.090
 3WY  C27  H52  single    0.970  0.020  1.090
 3WY  C27  H53  single    0.970  0.020  1.090
 3WY  C27  H54  single    0.970  0.020  1.090
 3WY  C39  H55  single    0.970  0.020  1.090
 3WY  C39  H56  single    0.970  0.020  1.090
 3WY  C39  H57  single    0.970  0.020  1.090
 3WY  C38  H58  single    0.970  0.020  1.090
 3WY  C38  H59  single    0.970  0.020  1.090
 3WY  C17  H60  single    0.970  0.020  1.090
 3WY  C22  H61  single    0.930  0.020  1.080
 3WY  C23  H62  single    0.930  0.020  1.080
 3WY  C24  H63  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
 3WY  H2   C36  H1   107.18  3.000
 3WY  H2   C36  C37  109.74  3.000
 3WY  H1   C36  C37  113.95  3.000
 3WY  H2   C36  C35  108.95  3.000
 3WY  H1   C36  C35  113.06  3.000
 3WY  C37  C36  C35  103.88  3.000
 3WY  C39  C35  N5   112.27  3.000
 3WY  C39  C35  C34  108.56  3.000
 3WY  N5   C35  C34  110.72  3.000
 3WY  C39  C35  C36  112.04  3.000
 3WY  N5   C35  C36  104.43  3.000
 3WY  C34  C35  C36  108.75  3.000
 3WY  H7   C37  H6   107.62  3.000
 3WY  H7   C37  C38  112.66  3.000
 3WY  H6   C37  C38  110.64  3.000
 3WY  H7   C37  C36  113.12  3.000
 3WY  H6   C37  C36  111.04  3.000
 3WY  C38  C37  C36  101.75  3.000
 3WY  N4   C34  O8   124.50  3.000
 3WY  N4   C34  C35  114.32  3.000
 3WY  O8   C34  C35  121.17  3.000
 3WY  H23  N5   C38  112.45  3.000
 3WY  H23  N5   C35  111.87  3.000
 3WY  C38  N5   C35  110.09  3.000
 3WY  H57  C39  H56  108.02  3.000
 3WY  H57  C39  H55  108.01  3.000
 3WY  H56  C39  H55  107.92  3.000
 3WY  H57  C39  C35  109.78  3.000
 3WY  H56  C39  C35  111.51  3.000
 3WY  H55  C39  C35  111.48  3.000
 3WY  H59  C38  H58  107.55  3.000
 3WY  H59  C38  N5   112.40  3.000
 3WY  H58  C38  N5   111.09  3.000
 3WY  H59  C38  C37  109.78  3.000
 3WY  H58  C38  C37  112.98  3.000
 3WY  N5   C38  C37  103.11  3.000
 3WY  H41  N4   C30  120.78  3.000
 3WY  H41  N4   C34  114.49  3.000
 3WY  C30  N4   C34  124.51  3.000
 3WY  H40  C30  C31  107.87  3.000
 3WY  H40  C30  C29  111.22  3.000
 3WY  C31  C30  C29  110.21  3.000
 3WY  H40  C30  N4   106.66  3.000
 3WY  C29  C30  N4   108.70  3.000
 3WY  C31  C30  N4   112.15  3.000
 3WY  N3   C29  O7   122.89  3.000
 3WY  O7   C29  C30  119.04  3.000
 3WY  N3   C29  C30  118.02  3.000
 3WY  H48  C31  C32  107.85  3.000
 3WY  H48  C31  C33  107.58  3.000
 3WY  C32  C31  C33  110.75  3.000
 3WY  H48  C31  C30  107.42  3.000
 3WY  C33  C31  C30  110.41  3.000
 3WY  C32  C31  C30  112.61  3.000
 3WY  H5   C33  H4   107.87  3.000
 3WY  H5   C33  H3   107.98  3.000
 3WY  H4   C33  H3   107.41  3.000
 3WY  H5   C33  C31  111.74  3.000
 3WY  H4   C33  C31  110.29  3.000
 3WY  H3   C33  C31  111.37  3.000
 3WY  H9   C32  H8   107.32  3.000
 3WY  H9   C32  H10  107.40  3.000
 3WY  H8   C32  H10  107.97  3.000
 3WY  H10  C32  C31  111.18  3.000
 3WY  H9   C32  C31  110.14  3.000
 3WY  H8   C32  C31  112.62  3.000
 3WY  C28  N3   C5   117.14  3.000
 3WY  C28  N3   C29  123.33  3.000
 3WY  C5   N3   C29  118.65  3.000
 3WY  H17  C6   O6   109.21  3.000
 3WY  H17  C6   C7   106.23  3.000
 3WY  O6   C6   C7   112.41  3.000
 3WY  H17  C6   C5   105.84  3.000
 3WY  O6   C6   C5   108.93  3.000
 3WY  C7   C6   C5   113.89  3.000
 3WY  H42  C3   C4   106.95  3.000
 3WY  H42  C3   C2   108.16  3.000
 3WY  C4   C3   C2   109.89  3.000
 3WY  H42  C3   C5   109.77  3.000
 3WY  C2   C3   C5   111.09  3.000
 3WY  C4   C3   C5   110.85  3.000
 3WY  H39  C5   C3   106.40  3.000
 3WY  H39  C5   C6   106.50  3.000
 3WY  C3   C5   C6   116.92  3.000
 3WY  H39  C5   N3   105.20  3.000
 3WY  C3   C5   N3   112.18  3.000
 3WY  C6   C5   N3   108.82  3.000
 3WY  H16  C7   H15  105.47  3.000
 3WY  H16  C7   C8   110.10  3.000
 3WY  H15  C7   C8   106.71  3.000
 3WY  H16  C7   C6   110.75  3.000
 3WY  H15  C7   C6   110.22  3.000
 3WY  C8   C7   C6   113.22  3.000
 3WY  N1   C8   O1   121.57  3.000
 3WY  O1   C8   C7   121.87  3.000
 3WY  N1   C8   C7   116.55  3.000
 3WY  C27  O6   C6   114.64  3.000
 3WY  H44  C2   H43  105.54  3.000
 3WY  H44  C2   C1   109.79  3.000
 3WY  H43  C2   C1   107.61  3.000
 3WY  H44  C2   C3   109.73  3.000
 3WY  H43  C2   C3   108.05  3.000
 3WY  C1   C2   C3   115.61  3.000
 3WY  H47  C1   H46  107.54  3.000
 3WY  H47  C1   H45  107.49  3.000
 3WY  H46  C1   H45  107.30  3.000
 3WY  H47  C1   C2   110.97  3.000
 3WY  H46  C1   C2   112.59  3.000
 3WY  H45  C1   C2   110.73  3.000
 3WY  H13  C4   H12  107.19  3.000
 3WY  H13  C4   H11  108.08  3.000
 3WY  H12  C4   H11  107.38  3.000
 3WY  H13  C4   C3   112.32  3.000
 3WY  H12  C4   C3   109.94  3.000
 3WY  H11  C4   C3   111.71  3.000
 3WY  H51  C28  H50  106.58  3.000
 3WY  H51  C28  H49  108.35  3.000
 3WY  H50  C28  H49  107.82  3.000
 3WY  H51  C28  N3   111.71  3.000
 3WY  H50  C28  N3   109.39  3.000
 3WY  H49  C28  N3   112.73  3.000
 3WY  H54  C27  H53  107.88  3.000
 3WY  H54  C27  H52  108.56  3.000
 3WY  H53  C27  H52  107.88  3.000
 3WY  H54  C27  O6   107.56  3.000
 3WY  H53  C27  O6   112.72  3.000
 3WY  H52  C27  O6   112.10  3.000
 3WY  H34  C10  H33  107.93  3.000
 3WY  H34  C10  C9   109.22  3.000
 3WY  H33  C10  C9   112.37  3.000
 3WY  H34  C10  C11  110.64  3.000
 3WY  H33  C10  C11  112.91  3.000
 3WY  C9   C10  C11  103.73  3.000
 3WY  H35  C14  C13  109.53  3.000
 3WY  H35  C14  C16  109.71  3.000
 3WY  C13  C14  C16  107.28  3.000
 3WY  H35  C14  C15  108.50  3.000
 3WY  C13  C14  C15  112.04  3.000
 3WY  C16  C14  C15  109.76  3.000
 3WY  N2   C16  O2   122.97  3.000
 3WY  O2   C16  C14  120.68  3.000
 3WY  N2   C16  C14  116.30  3.000
 3WY  C9   N1   C12  111.80  3.000
 3WY  C9   N1   C8   127.06  3.000
 3WY  C12  N1   C8   120.27  3.000
 3WY  H30  C12  C13  109.24  3.000
 3WY  H30  C12  C11  110.10  3.000
 3WY  C13  C12  C11  113.37  3.000
 3WY  H30  C12  N1   107.95  3.000
 3WY  C13  C12  N1   111.72  3.000
 3WY  C11  C12  N1   104.25  3.000
 3WY  H32  C11  H31  107.49  3.000
 3WY  H32  C11  C12  111.23  3.000
 3WY  H31  C11  C12  110.88  3.000
 3WY  H32  C11  C10  109.80  3.000
 3WY  H31  C11  C10  112.12  3.000
 3WY  C12  C11  C10  105.37  3.000
 3WY  H19  C9   H18  107.70  3.000
 3WY  H19  C9   N1   111.98  3.000
 3WY  H18  C9   N1   110.80  3.000
 3WY  H19  C9   C10  112.30  3.000
 3WY  H18  C9   C10  111.31  3.000
 3WY  N1   C9   C10  102.78  3.000
 3WY  H20  C13  O5   109.45  3.000
 3WY  H20  C13  C12  108.84  3.000
 3WY  O5   C13  C12  110.11  3.000
 3WY  H20  C13  C14  106.90  3.000
 3WY  O5   C13  C14  110.12  3.000
 3WY  C12  C13  C14  111.35  3.000
 3WY  C13  O5   C26  114.99  3.000
 3WY  H14  N2   C17  118.19  3.000
 3WY  H14  N2   C16  118.56  3.000
 3WY  C17  N2   C16  122.89  3.000
 3WY  H60  C17  C18  107.73  3.000
 3WY  H60  C17  C25  107.02  3.000
 3WY  C18  C17  C25  111.23  3.000
 3WY  H60  C17  N2   106.95  3.000
 3WY  C25  C17  N2   113.48  3.000
 3WY  C18  C17  N2   110.12  3.000
 3WY  O4   C25  O3   127.45  3.000
 3WY  O4   C25  C17  114.70  3.000
 3WY  O3   C25  C17  117.85  3.000
 3WY  H26  C18  H25  106.41  3.000
 3WY  H26  C18  C19  110.35  3.000
 3WY  H25  C18  C19  109.49  3.000
 3WY  H26  C18  C17  107.43  3.000
 3WY  H25  C18  C17  109.69  3.000
 3WY  C19  C18  C17  113.23  3.000
 3WY  C24  C19  C20  118.25  3.000
 3WY  C24  C19  C18  120.63  3.000
 3WY  C20  C19  C18  121.12  3.000
 3WY  H21  C20  C21  119.29  3.000
 3WY  H21  C20  C19  119.78  3.000
 3WY  C21  C20  C19  120.93  3.000
 3WY  H63  C24  C23  119.53  3.000
 3WY  H63  C24  C19  119.42  3.000
 3WY  C23  C24  C19  121.05  3.000
 3WY  H22  C21  C22  119.79  3.000
 3WY  H22  C21  C20  119.98  3.000
 3WY  C22  C21  C20  120.23  3.000
 3WY  H62  C23  C22  120.19  3.000
 3WY  H62  C23  C24  119.71  3.000
 3WY  C22  C23  C24  120.11  3.000
 3WY  H61  C22  C23  120.30  3.000
 3WY  H61  C22  C21  120.26  3.000
 3WY  C23  C22  C21  119.44  3.000
 3WY  H29  C26  H28  108.02  3.000
 3WY  H29  C26  H27  107.91  3.000
 3WY  H28  C26  H27  108.28  3.000
 3WY  H29  C26  O5   112.62  3.000
 3WY  H28  C26  O5   107.74  3.000
 3WY  H27  C26  O5   112.11  3.000
 3WY  H38  C15  H37  108.18  3.000
 3WY  H38  C15  H36  107.89  3.000
 3WY  H37  C15  H36  107.59  3.000
 3WY  H38  C15  C14  111.37  3.000
 3WY  H37  C15  C14  110.89  3.000
 3WY  H36  C15  C14  110.77  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
 3WY  CONST_01  C22  C21  C20  C19     0.00   0.0  0
 3WY  CONST_02  C22  C23  C24  C19     0.00   0.0  0
 3WY  CONST_03  C23  C22  C21  C20     0.00   0.0  0
 3WY  CONST_04  C23  C24  C19  C20     0.00   0.0  0
 3WY  CONST_05  C21  C20  C19  C24     0.00   0.0  0
 3WY  CONST_06  C21  C22  C23  C24     0.00   0.0  0
 3WY  CONST_07  C21  C20  C19  C18   180.00   0.0  0
 3WY  CONST_08  C23  C24  C19  C18   180.00   0.0  0
 3WY  CONST_09  H22  C21  C20  C19   180.00   0.0  0
 3WY  CONST_10  H62  C23  C24  C19   180.00   0.0  0
 3WY  CONST_11  H61  C22  C21  C20   180.00   0.0  0
 3WY  CONST_12  H63  C24  C19  C20   180.00   0.0  0
 3WY  CONST_13  H21  C20  C19  C24   180.00   0.0  0
 3WY  CONST_14  C12  N1   C8   C7    180.00   0.0  0
 3WY  CONST_15  C9   N1   C8   C7      0.00   0.0  0
 3WY  CONST_16  C12  N1   C8   O1      0.00   0.0  0
 3WY  CONST_17  C9   N1   C8   O1    180.00   0.0  0
 3WY  CONST_18  C30  N4   C34  C35   180.00   0.0  0
 3WY  CONST_19  H41  N4   C34  C35     0.00   0.0  0
 3WY  CONST_20  C30  N4   C34  O8      0.00   0.0  0
 3WY  CONST_21  C5   N3   C29  C30   180.00   0.0  0
 3WY  CONST_22  C28  N3   C29  C30     0.00   0.0  0
 3WY  CONST_23  C5   N3   C29  O7      0.00   0.0  0
 3WY  CONST_24  C28  N3   C29  O7    180.00   0.0  0
 3WY  CONST_25  C17  N2   C16  C14   180.00   0.0  0
 3WY  CONST_26  C17  N2   C16  O2      0.00   0.0  0
 3WY  CONST_27  H14  N2   C16  C14     0.00   0.0  0
 3WY  Var_01    N5   C38  C37  C36    40.07  30.0  1
 3WY  Var_02    C38  C37  C36  C35   -37.07  30.0  1
 3WY  Var_03    C37  C38  N5   C35   -28.54  30.0  1
 3WY  Var_04    C12  N1   C9   C10    28.55  30.0  1
 3WY  Var_05    C11  C10  C9   N1    -34.59  30.0  1
 3WY  Var_06    C9   C10  C11  C12    29.09  30.0  1
 3WY  Var_07    C20  C19  C18  C17   -64.58  30.0  2
 3WY  Var_08    N1   C8   C7   C6   -170.07  30.0  1
 3WY  Var_09    H8   C32  C31  C30    59.10  30.0  3
 3WY  Var_10    H3   C33  C31  C30    64.91  30.0  3
 3WY  Var_11    H49  C28  N3   C29    81.47  30.0  3
 3WY  Var_12    H52  C27  O6   C6    -54.58  30.0  3
 3WY  Var_13    H45  C1   C2   C3    175.00  30.0  3
 3WY  Var_14    H27  C26  O5   C13    56.57  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
 3WY  chir_01  C35  C36  N5   C39  negativ
 3WY  chir_02  C30  N4   C31  C29  negativ
 3WY  chir_03  C6   O6   C7   C5   positiv
 3WY  chir_04  C3   C2   C5   C4   negativ
 3WY  chir_05  C5   N3   C3   C6   negativ
 3WY  chir_06  C14  C16  C15  C13  positiv
 3WY  chir_07  C12  N1   C13  C11  positiv
 3WY  chir_08  C13  O5   C12  C14  negativ
 3WY  chir_09  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
 3WY  plan-1  C17  0.020
 3WY  plan-1  C25  0.020
 3WY  plan-1  O3   0.020
 3WY  plan-1  O4   0.020
 3WY  plan-2  C35  0.020
 3WY  plan-2  C34  0.020
 3WY  plan-2  O8   0.020
 3WY  plan-2  N4   0.020
 3WY  plan-2  C30  0.020
 3WY  plan-2  H41  0.020
 3WY  plan-3  C18  0.020
 3WY  plan-3  C19  0.020
 3WY  plan-3  C20  0.020
 3WY  plan-3  C24  0.020
 3WY  plan-3  C21  0.020
 3WY  plan-3  C23  0.020
 3WY  plan-3  C22  0.020
 3WY  plan-3  H21  0.020
 3WY  plan-3  H63  0.020
 3WY  plan-3  H22  0.020
 3WY  plan-3  H62  0.020
 3WY  plan-3  H61  0.020
 3WY  plan-4  C7   0.020
 3WY  plan-4  C8   0.020
 3WY  plan-4  O1   0.020
 3WY  plan-4  N1   0.020
 3WY  plan-4  C12  0.020
 3WY  plan-4  C9   0.020
 3WY  plan-5  C14  0.020
 3WY  plan-5  C16  0.020
 3WY  plan-5  O2   0.020
 3WY  plan-5  N2   0.020
 3WY  plan-5  C17  0.020
 3WY  plan-5  H14  0.020
 3WY  plan-6  C30  0.020
 3WY  plan-6  C29  0.020
 3WY  plan-6  O7   0.020
 3WY  plan-6  N3   0.020
 3WY  plan-6  C5   0.020
 3WY  plan-6  C28  0.020

