# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 30 22:22:00 2020
#   Inital geometry file: a 256 line input string
#   Ligand name: N,2-dimethyl-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)NC)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
 3WV  3WV  N,2-dimethyl-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  113  51  .  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_3WV
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
 3WV  C36  C  CH3    0  -0.648   9.0612   0.7305  -1.1870
 3WV  C35  C  C      0   0.573   6.9007   1.3606  -0.0945
 3WV  C37  C  CH3    0  -0.668   8.4673   3.1287  -0.7509
 3WV  C34  C  CT     0  -0.035   7.9276   1.7578  -1.1716
 3WV  N5   N  NH1    0  -0.609   7.2381   1.8525  -2.4574
 3WV  O8   O  O      0  -0.501   7.2491   0.8518   0.9633
 3WV  C38  C  CH3    0  -0.523   7.9354   2.5460  -3.5249
 3WV  N4   N  NH1    0  -0.623   5.6335   1.6704  -0.3947
 3WV  C30  C  CH1    0  -0.178   4.5070   1.4064   0.4666
 3WV  C29  C  C      0   0.575   3.7374   0.2213  -0.1232
 3WV  O7   O  O      0  -0.504   3.2554   0.3549  -1.2428
 3WV  C31  C  CH1    0  -0.237   3.5828   2.6282   0.5810
 3WV  C33  C  CH3    0  -0.674   2.3585   2.3012   1.4330
 3WV  C32  C  CH3    0  -0.658   4.3384   3.8126   1.1712
 3WV  N3   N  NT     0  -0.457   3.6294  -0.9092   0.6028
 3WV  C20  C  CH1    0   0.069   1.4935  -2.0533   0.9686
 3WV  C21  C  CH1    0  -0.218   3.5527  -3.3066  -0.0872
 3WV  C19  C  CH1    0  -0.122   2.7749  -1.9916   0.1063
 3WV  C26  C  CH2    0  -0.660   0.2381  -2.4625   0.1828
 3WV  C27  C  C      0   0.564  -0.9903  -1.6256   0.5151
 3WV  O5   O  O2     0  -0.482   1.7247  -2.8859   2.0808
 3WV  O6   O  O      0  -0.488  -0.9074  -0.5799   1.1485
 3WV  C23  C  CH2    0  -0.418   4.7226  -3.1313  -1.0761
 3WV  C24  C  CH3    0  -0.674   6.0385  -2.6245  -0.4974
 3WV  C22  C  CH3    0  -0.677   2.6313  -4.4177  -0.5892
 3WV  C25  C  CH3    0  -0.575   4.2015  -1.0399   1.9351
 3WV  C28  C  CH3    0  -0.401   0.7990  -2.7372   3.1267
 3WV  C4   C  CH2    0  -0.454  -3.4742  -2.6733  -1.7697
 3WV  C6   C  CH1    0  -0.409  -5.2176  -0.6638   1.9248
 3WV  C8   C  C      0   0.567  -4.9688   0.7960   1.5912
 3WV  N1   N  NT     0  -0.484  -2.1697  -2.0829   0.0581
 3WV  C2   C  CH1    0  -0.052  -3.4047  -1.3180   0.2509
 3WV  C3   C  CH2    0  -0.493  -4.3581  -1.8606  -0.8268
 3WV  C1   C  CH2    0  -0.286  -2.3708  -3.1927  -0.8618
 3WV  C5   C  CH1    0   0.079  -3.9355  -1.4729   1.6821
 3WV  O1   O  O2     0  -0.496  -4.2209  -2.8271   1.9565
 3WV  O2   O  O      0  -0.512  -4.1621   1.4640   2.2288
 3WV  N2   N  NH1    0  -0.611  -5.6569   1.2748   0.5503
 3WV  C10  C  CH1    0  -0.197  -5.6003   2.6558   0.1450
 3WV  C11  C  C      0   0.416  -6.4307   3.5960   1.0588
 3WV  O4   O  O      0  -0.586  -7.1197   3.0770   1.9505
 3WV  C12  C  CH2    0  -0.536  -6.0531   2.7852  -1.3113
 3WV  C13  C  CR6    0   0.138  -5.3284   1.8651  -2.2579
 3WV  C18  C  CR16   0  -0.324  -6.0387   1.0091  -3.0947
 3WV  C14  C  CR16   0  -0.291  -3.9351   1.8490  -2.3273
 3WV  C17  C  CR16   0  -0.241  -5.3828   0.1659  -3.9848
 3WV  C15  C  CR16   0  -0.238  -3.2756   1.0065  -3.2090
 3WV  C16  C  CR16   0  -0.267  -3.9977   0.1626  -4.0454
 3WV  O3   O  OC    -1  -0.617  -6.3216   4.8096   0.7906
 3WV  H1   H  HCH3   0   0.227   8.6837  -0.2753  -1.3834
 3WV  H2   H  HCH3   0   0.233   9.7787   0.9766  -1.9708
 3WV  H3   H  HCH3   0   0.234   9.6032   0.7073  -0.2432
 3WV  H7   H  HCH3   0   0.249   8.8201   3.0912   0.2793
 3WV  H8   H  HCH3   0   0.245   9.3115   3.4305  -1.3713
 3WV  H9   H  HCH3   0   0.241   7.6978   3.8991  -0.8220
 3WV  H25  H  HNH1   0   0.352   7.0160   0.9162  -2.7757
 3WV  H55  H  HCH3   0   0.242   7.3744   2.4068  -4.4482
 3WV  H56  H  HCH3   0   0.233   7.9744   3.6173  -3.3298
 3WV  H57  H  HCH3   0   0.203   8.9601   2.1990  -3.7064
 3WV  H39  H  HNH1   0   0.395   5.4793   2.0218  -1.3320
 3WV  H38  H  HCH1   0   0.268   4.9028   1.1963   1.4579
 3WV  H48  H  HCH1   0   0.231   3.2426   2.8934  -0.4251
 3WV  H4   H  HCH3   0   0.221   2.6506   1.9805   2.4357
 3WV  H5   H  HCH3   0   0.242   1.7283   3.1842   1.5431
 3WV  H6   H  HCH3   0   0.236   1.7363   1.5167   0.9985
 3WV  H10  H  HCH3   0   0.233   5.2060   4.0889   0.5715
 3WV  H11  H  HCH3   0   0.234   3.6895   4.6873   1.2323
 3WV  H12  H  HCH3   0   0.219   4.6887   3.5891   2.1818
 3WV  H23  H  HCH1   0   0.243   1.3205  -1.0260   1.3162
 3WV  H24  H  HCH1   0   0.223   3.9643  -3.6384   0.8719
 3WV  H29  H  HCH1   0   0.263   2.4581  -1.6704  -0.8854
 3WV  H30  H  HCH2   0   0.288   0.4166  -2.3466  -0.8908
 3WV  H31  H  HCH2   0   0.281   0.0238  -3.5234   0.3275
 3WV  H40  H  HCH2   0   0.222   4.9225  -4.1077  -1.5263
 3WV  H41  H  HCH2   0   0.217   4.4061  -2.4879  -1.9037
 3WV  H42  H  HCH3   0   0.227   6.8263  -2.6637  -1.2518
 3WV  H43  H  HCH3   0   0.230   5.9850  -1.5970  -0.1469
 3WV  H44  H  HCH3   0   0.216   6.3610  -3.2424   0.3431
 3WV  H45  H  HCH3   0   0.238   3.2041  -5.3319  -0.7481
 3WV  H46  H  HCH3   0   0.236   1.8420  -4.6540   0.1210
 3WV  H47  H  HCH3   0   0.216   2.1656  -4.1545  -1.5420
 3WV  H49  H  HCH3   0   0.249   3.6899  -0.4161   2.6704
 3WV  H50  H  HCH3   0   0.274   4.1094  -2.0686   2.2629
 3WV  H51  H  HCH3   0   0.255   5.2608  -0.7926   1.9423
 3WV  H52  H  HCH3   0   0.236   1.1506  -3.3371   3.9652
 3WV  H53  H  HCH3   0   0.206   0.7117  -1.6960   3.4557
 3WV  H54  H  HCH3   0   0.200  -0.2028  -3.0908   2.8581
 3WV  H13  H  HCH2   0   0.243  -4.0131  -3.4768  -2.2710
 3WV  H14  H  HCH2   0   0.241  -3.0407  -2.0299  -2.5372
 3WV  H19  H  HCH1   0   0.251  -6.0063  -1.0585   1.2755
 3WV  H32  H  HCH1   0   0.261  -3.1899  -0.2626   0.0671
 3WV  H33  H  HCH2   0   0.263  -4.8648  -1.0450  -1.3420
 3WV  H34  H  HCH2   0   0.239  -5.1199  -2.5036  -0.3838
 3WV  H35  H  HCH2   0   0.238  -2.6877  -4.0921  -0.3251
 3WV  H36  H  HCH2   0   0.257  -1.4633  -3.4348  -1.4111
 3WV  H37  H  HCH1   0   0.228  -3.1691  -1.0989   2.3720
 3WV  H15  H  HNH1   0   0.388  -6.3643   0.6858   0.1407
 3WV  H58  H  HCH1   0   0.241  -4.5571   2.9775   0.2097
 3WV  H59  H  HCH2   0   0.245  -7.1286   2.5945  -1.3818
 3WV  H60  H  HCH2   0   0.262  -5.9062   3.8242  -1.6115
 3WV  H27  H  HCR6   0   0.245  -7.1219   1.0025  -3.0507
 3WV  H61  H  HCR6   0   0.243  -3.3540   2.5017  -1.6863
 3WV  H63  H  HCR6   0   0.250  -5.9585  -0.4890  -4.6265
 3WV  H62  H  HCR6   0   0.250  -2.1934   1.0077  -3.2454
 3WV  H28  H  HCR6   0   0.252  -3.4809  -0.4929  -4.7346
 3WV  C9   C  CH3    0  -0.402  -3.2769  -3.5161   2.7358
 3WV  C7   C  CH3    0  -0.650  -5.6878  -0.7803   3.3732
 3WV  H16  H  HCH3   0   0.236  -6.5773  -0.1724   3.5435
 3WV  H20  H  HCH3   0   0.208  -2.9982  -2.9580   3.6363
 3WV  H21  H  HCH3   0   0.232  -3.7291  -4.4579   3.0468
 3WV  H22  H  HCH3   0   0.203  -2.3594  -3.7498   2.1862
 3WV  H17  H  HCH3   0   0.238  -5.9384  -1.8106   3.6183
 3WV  H18  H  HCH3   0   0.223  -4.9154  -0.4434   4.0652

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
 3WV  C12  C13  single    1.506  0.020  1.506
 3WV  C12  C10  single    1.531  0.020  1.531
 3WV  O4   C11  deloc     1.241  0.020  1.241
 3WV  C14  C13  aromatic  1.395  0.020  1.395
 3WV  C14  C15  aromatic  1.386  0.020  1.386
 3WV  O3   C11  deloc     1.248  0.020  1.248
 3WV  C13  C18  aromatic  1.392  0.020  1.392
 3WV  C11  C10  single    1.552  0.020  1.552
 3WV  C15  C16  aromatic  1.390  0.020  1.390
 3WV  C10  N2   single    1.440  0.020  1.440
 3WV  C18  C17  aromatic  1.390  0.020  1.390
 3WV  C16  C17  aromatic  1.386  0.020  1.386
 3WV  N2   C8   single    1.336  0.020  1.336
 3WV  C8   O2   double    1.226  0.020  1.226
 3WV  C8   C6   single    1.518  0.020  1.518
 3WV  C3   C4   single    1.527  0.020  1.527
 3WV  C3   C2   single    1.538  0.020  1.538
 3WV  C6   C7   single    1.527  0.020  1.527
 3WV  C6   C5   single    1.535  0.020  1.535
 3WV  C4   C1   single    1.520  0.020  1.520
 3WV  C9   O1   single    1.405  0.020  1.405
 3WV  C2   C5   single    1.534  0.020  1.534
 3WV  C2   N1   single    1.465  0.020  1.465
 3WV  C5   O1   single    1.411  0.020  1.411
 3WV  C1   N1   single    1.456  0.020  1.456
 3WV  N1   C27  single    1.345  0.020  1.345
 3WV  O6   C27  double    1.225  0.020  1.225
 3WV  C27  C26  single    1.523  0.020  1.523
 3WV  C26  C20  single    1.537  0.020  1.537
 3WV  C20  O5   single    1.408  0.020  1.408
 3WV  C20  C19  single    1.546  0.020  1.546
 3WV  C28  O5   single    1.405  0.020  1.405
 3WV  C22  C21  single    1.528  0.020  1.528
 3WV  C19  C21  single    1.540  0.020  1.540
 3WV  C19  N3   single    1.466  0.020  1.466
 3WV  C21  C23  single    1.542  0.020  1.542
 3WV  C23  C24  single    1.524  0.020  1.524
 3WV  C32  C31  single    1.524  0.020  1.524
 3WV  N3   C25  single    1.456  0.020  1.456
 3WV  N3   C29  single    1.348  0.020  1.348
 3WV  C31  C30  single    1.536  0.020  1.536
 3WV  C31  C33  single    1.527  0.020  1.527
 3WV  C30  C29  single    1.531  0.020  1.531
 3WV  C30  N4   single    1.442  0.020  1.442
 3WV  C29  O7   double    1.226  0.020  1.226
 3WV  O8   C35  double    1.224  0.020  1.224
 3WV  N4   C35  single    1.339  0.020  1.339
 3WV  C35  C34  single    1.540  0.020  1.540
 3WV  N5   C34  single    1.462  0.020  1.462
 3WV  N5   C38  single    1.451  0.020  1.451
 3WV  C34  C36  single    1.530  0.020  1.530
 3WV  C34  C37  single    1.532  0.020  1.532
 3WV  C36  H1   single    0.970  0.020  1.090
 3WV  C36  H2   single    0.970  0.020  1.090
 3WV  C36  H3   single    0.970  0.020  1.090
 3WV  C33  H4   single    0.970  0.020  1.090
 3WV  C33  H5   single    0.970  0.020  1.090
 3WV  C33  H6   single    0.970  0.020  1.090
 3WV  C37  H7   single    0.970  0.020  1.090
 3WV  C37  H8   single    0.970  0.020  1.090
 3WV  C37  H9   single    0.970  0.020  1.090
 3WV  C32  H10  single    0.970  0.020  1.090
 3WV  C32  H11  single    0.970  0.020  1.090
 3WV  C32  H12  single    0.970  0.020  1.090
 3WV  C4   H13  single    0.970  0.020  1.090
 3WV  C4   H14  single    0.970  0.020  1.090
 3WV  N2   H15  single    0.860  0.020  1.020
 3WV  C7   H16  single    0.970  0.020  1.090
 3WV  C7   H17  single    0.970  0.020  1.090
 3WV  C7   H18  single    0.970  0.020  1.090
 3WV  C6   H19  single    0.970  0.020  1.090
 3WV  C9   H20  single    0.970  0.020  1.090
 3WV  C9   H21  single    0.970  0.020  1.090
 3WV  C9   H22  single    0.970  0.020  1.090
 3WV  C20  H23  single    0.970  0.020  1.090
 3WV  C21  H24  single    0.970  0.020  1.090
 3WV  N5   H25  single    0.890  0.020  1.040
 3WV  C18  H27  single    0.930  0.020  1.080
 3WV  C16  H28  single    0.930  0.020  1.080
 3WV  C19  H29  single    0.970  0.020  1.090
 3WV  C26  H30  single    0.970  0.020  1.090
 3WV  C26  H31  single    0.970  0.020  1.090
 3WV  C2   H32  single    0.970  0.020  1.090
 3WV  C3   H33  single    0.970  0.020  1.090
 3WV  C3   H34  single    0.970  0.020  1.090
 3WV  C1   H35  single    0.970  0.020  1.090
 3WV  C1   H36  single    0.970  0.020  1.090
 3WV  C5   H37  single    0.970  0.020  1.090
 3WV  C30  H38  single    0.970  0.020  1.090
 3WV  N4   H39  single    0.860  0.020  1.020
 3WV  C23  H40  single    0.970  0.020  1.090
 3WV  C23  H41  single    0.970  0.020  1.090
 3WV  C24  H42  single    0.970  0.020  1.090
 3WV  C24  H43  single    0.970  0.020  1.090
 3WV  C24  H44  single    0.970  0.020  1.090
 3WV  C22  H45  single    0.970  0.020  1.090
 3WV  C22  H46  single    0.970  0.020  1.090
 3WV  C22  H47  single    0.970  0.020  1.090
 3WV  C31  H48  single    0.970  0.020  1.090
 3WV  C25  H49  single    0.970  0.020  1.090
 3WV  C25  H50  single    0.970  0.020  1.090
 3WV  C25  H51  single    0.970  0.020  1.090
 3WV  C28  H52  single    0.970  0.020  1.090
 3WV  C28  H53  single    0.970  0.020  1.090
 3WV  C28  H54  single    0.970  0.020  1.090
 3WV  C38  H55  single    0.970  0.020  1.090
 3WV  C38  H56  single    0.970  0.020  1.090
 3WV  C38  H57  single    0.970  0.020  1.090
 3WV  C10  H58  single    0.970  0.020  1.090
 3WV  C12  H59  single    0.970  0.020  1.090
 3WV  C12  H60  single    0.970  0.020  1.090
 3WV  C14  H61  single    0.930  0.020  1.080
 3WV  C15  H62  single    0.930  0.020  1.080
 3WV  C17  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
 3WV  H3   C36  H2   107.48  3.000
 3WV  H3   C36  H1   107.96  3.000
 3WV  H2   C36  H1   107.82  3.000
 3WV  H3   C36  C34  111.99  3.000
 3WV  H2   C36  C34  110.07  3.000
 3WV  H1   C36  C34  111.35  3.000
 3WV  N4   C35  O8   124.01  3.000
 3WV  N4   C35  C34  114.50  3.000
 3WV  O8   C35  C34  121.44  3.000
 3WV  H9   C37  H8   108.28  3.000
 3WV  H9   C37  H7   108.32  3.000
 3WV  H8   C37  H7   107.26  3.000
 3WV  H9   C37  C34  111.43  3.000
 3WV  H8   C37  C34  111.35  3.000
 3WV  H7   C37  C34  110.05  3.000
 3WV  N5   C34  C37  110.46  3.000
 3WV  C37  C34  C35  105.87  3.000
 3WV  N5   C34  C35  108.50  3.000
 3WV  C37  C34  C36  110.04  3.000
 3WV  N5   C34  C36  112.59  3.000
 3WV  C35  C34  C36  109.14  3.000
 3WV  H25  N5   C38  108.40  3.000
 3WV  H25  N5   C34  108.64  3.000
 3WV  C38  N5   C34  116.82  3.000
 3WV  H57  C38  H56  107.89  3.000
 3WV  H57  C38  H55  107.49  3.000
 3WV  H56  C38  H55  107.21  3.000
 3WV  H57  C38  N5   114.79  3.000
 3WV  H56  C38  N5   110.81  3.000
 3WV  H55  C38  N5   108.36  3.000
 3WV  H39  N4   C30  119.82  3.000
 3WV  H39  N4   C35  115.59  3.000
 3WV  C30  N4   C35  124.27  3.000
 3WV  H38  C30  C31  107.73  3.000
 3WV  H38  C30  C29  112.60  3.000
 3WV  C31  C30  C29  109.99  3.000
 3WV  H38  C30  N4   107.18  3.000
 3WV  C29  C30  N4   107.71  3.000
 3WV  C31  C30  N4   111.64  3.000
 3WV  N3   C29  O7   123.48  3.000
 3WV  O7   C29  C30  117.71  3.000
 3WV  N3   C29  C30  118.81  3.000
 3WV  H48  C31  C32  108.77  3.000
 3WV  H48  C31  C33  108.40  3.000
 3WV  C32  C31  C33  110.36  3.000
 3WV  H48  C31  C30  108.13  3.000
 3WV  C33  C31  C30  110.71  3.000
 3WV  C32  C31  C30  110.41  3.000
 3WV  H6   C33  H5   107.02  3.000
 3WV  H6   C33  H4   107.86  3.000
 3WV  H5   C33  H4   107.44  3.000
 3WV  H6   C33  C31  112.88  3.000
 3WV  H5   C33  C31  110.26  3.000
 3WV  H4   C33  C31  111.13  3.000
 3WV  H12  C32  H11  107.63  3.000
 3WV  H12  C32  H10  107.78  3.000
 3WV  H11  C32  H10  107.52  3.000
 3WV  H12  C32  C31  110.99  3.000
 3WV  H11  C32  C31  110.48  3.000
 3WV  H10  C32  C31  112.24  3.000
 3WV  C25  N3   C19  118.22  3.000
 3WV  C25  N3   C29  122.46  3.000
 3WV  C19  N3   C29  118.93  3.000
 3WV  H23  C20  O5   109.20  3.000
 3WV  H23  C20  C26  106.40  3.000
 3WV  O5   C20  C26  112.37  3.000
 3WV  H23  C20  C19  105.65  3.000
 3WV  O5   C20  C19  109.15  3.000
 3WV  C26  C20  C19  113.74  3.000
 3WV  H24  C21  C22  107.10  3.000
 3WV  H24  C21  C23  108.12  3.000
 3WV  C22  C21  C23  109.23  3.000
 3WV  H24  C21  C19  109.78  3.000
 3WV  C23  C21  C19  111.51  3.000
 3WV  C22  C21  C19  110.95  3.000
 3WV  H29  C19  C21  106.52  3.000
 3WV  H29  C19  C20  106.17  3.000
 3WV  C21  C19  C20  117.05  3.000
 3WV  H29  C19  N3   105.07  3.000
 3WV  C21  C19  N3   112.25  3.000
 3WV  C20  C19  N3   108.89  3.000
 3WV  H31  C26  H30  105.36  3.000
 3WV  H31  C26  C27  110.28  3.000
 3WV  H30  C26  C27  106.70  3.000
 3WV  H31  C26  C20  110.57  3.000
 3WV  H30  C26  C20  109.89  3.000
 3WV  C27  C26  C20  113.64  3.000
 3WV  N1   C27  O6   121.67  3.000
 3WV  O6   C27  C26  121.81  3.000
 3WV  N1   C27  C26  116.51  3.000
 3WV  C28  O5   C20  114.66  3.000
 3WV  H41  C23  H40  105.44  3.000
 3WV  H41  C23  C24  109.95  3.000
 3WV  H40  C23  C24  107.17  3.000
 3WV  H41  C23  C21  109.41  3.000
 3WV  H40  C23  C21  107.53  3.000
 3WV  C24  C23  C21  116.70  3.000
 3WV  H44  C24  H43  107.53  3.000
 3WV  H44  C24  H42  107.37  3.000
 3WV  H43  C24  H42  106.99  3.000
 3WV  H44  C24  C23  111.05  3.000
 3WV  H43  C24  C23  113.21  3.000
 3WV  H42  C24  C23  110.42  3.000
 3WV  H47  C22  H46  108.20  3.000
 3WV  H47  C22  H45  107.38  3.000
 3WV  H46  C22  H45  107.11  3.000
 3WV  H47  C22  C21  111.61  3.000
 3WV  H46  C22  C21  112.39  3.000
 3WV  H45  C22  C21  109.92  3.000
 3WV  H51  C25  H50  107.25  3.000
 3WV  H51  C25  H49  108.79  3.000
 3WV  H50  C25  H49  107.39  3.000
 3WV  H51  C25  N3   111.61  3.000
 3WV  H50  C25  N3   109.19  3.000
 3WV  H49  C25  N3   112.39  3.000
 3WV  H54  C28  H53  107.91  3.000
 3WV  H54  C28  H52  107.82  3.000
 3WV  H53  C28  H52  108.54  3.000
 3WV  H54  C28  O5   112.70  3.000
 3WV  H53  C28  O5   112.13  3.000
 3WV  H52  C28  O5   107.59  3.000
 3WV  H14  C4   H13  107.92  3.000
 3WV  H14  C4   C1   109.46  3.000
 3WV  H13  C4   C1   112.44  3.000
 3WV  H14  C4   C3   110.52  3.000
 3WV  H13  C4   C3   112.98  3.000
 3WV  C1   C4   C3   103.49  3.000
 3WV  H19  C6   C5   108.52  3.000
 3WV  H19  C6   C8   109.53  3.000
 3WV  C5   C6   C8   109.58  3.000
 3WV  H19  C6   C7   108.25  3.000
 3WV  C5   C6   C7   111.52  3.000
 3WV  C8   C6   C7   109.40  3.000
 3WV  N2   C8   O2   123.27  3.000
 3WV  O2   C8   C6   121.16  3.000
 3WV  N2   C8   C6   115.55  3.000
 3WV  C1   N1   C2   111.39  3.000
 3WV  C1   N1   C27  126.52  3.000
 3WV  C2   N1   C27  121.12  3.000
 3WV  H32  C2   C5   108.81  3.000
 3WV  H32  C2   C3   110.17  3.000
 3WV  C5   C2   C3   113.81  3.000
 3WV  H32  C2   N1   108.44  3.000
 3WV  C5   C2   N1   111.20  3.000
 3WV  C3   C2   N1   104.25  3.000
 3WV  H34  C3   H33  107.96  3.000
 3WV  H34  C3   C2   110.87  3.000
 3WV  H33  C3   C2   110.83  3.000
 3WV  H34  C3   C4   109.96  3.000
 3WV  H33  C3   C4   112.06  3.000
 3WV  C2   C3   C4   105.18  3.000
 3WV  H36  C1   H35  107.84  3.000
 3WV  H36  C1   N1   111.93  3.000
 3WV  H35  C1   N1   110.90  3.000
 3WV  H36  C1   C4   112.33  3.000
 3WV  H35  C1   C4   111.31  3.000
 3WV  N1   C1   C4   102.54  3.000
 3WV  H37  C5   O1   110.26  3.000
 3WV  H37  C5   C2   108.09  3.000
 3WV  O1   C5   C2   110.38  3.000
 3WV  H37  C5   C6   107.72  3.000
 3WV  O1   C5   C6   107.83  3.000
 3WV  C2   C5   C6   112.53  3.000
 3WV  C5   O1   C9   116.28  3.000
 3WV  H15  N2   C10  118.28  3.000
 3WV  H15  N2   C8   117.95  3.000
 3WV  C10  N2   C8   122.85  3.000
 3WV  H58  C10  C12  108.28  3.000
 3WV  H58  C10  C11  107.30  3.000
 3WV  C12  C10  C11  110.53  3.000
 3WV  H58  C10  N2   107.63  3.000
 3WV  C11  C10  N2   113.22  3.000
 3WV  C12  C10  N2   109.70  3.000
 3WV  O3   C11  O4   127.59  3.000
 3WV  O3   C11  C10  114.58  3.000
 3WV  O4   C11  C10  117.83  3.000
 3WV  H60  C12  H59  106.28  3.000
 3WV  H60  C12  C13  110.12  3.000
 3WV  H59  C12  C13  109.02  3.000
 3WV  H60  C12  C10  107.60  3.000
 3WV  H59  C12  C10  109.71  3.000
 3WV  C13  C12  C10  113.84  3.000
 3WV  C14  C13  C18  118.21  3.000
 3WV  C18  C13  C12  120.53  3.000
 3WV  C14  C13  C12  121.26  3.000
 3WV  H27  C18  C17  119.58  3.000
 3WV  H27  C18  C13  119.29  3.000
 3WV  C17  C18  C13  121.13  3.000
 3WV  H61  C14  C15  119.15  3.000
 3WV  H61  C14  C13  119.94  3.000
 3WV  C15  C14  C13  120.91  3.000
 3WV  H63  C17  C16  120.26  3.000
 3WV  H63  C17  C18  119.70  3.000
 3WV  C16  C17  C18  120.04  3.000
 3WV  H62  C15  C16  119.98  3.000
 3WV  H62  C15  C14  119.74  3.000
 3WV  C16  C15  C14  120.29  3.000
 3WV  H28  C16  C15  120.17  3.000
 3WV  H28  C16  C17  120.42  3.000
 3WV  C15  C16  C17  119.42  3.000
 3WV  H22  C9   H21  107.85  3.000
 3WV  H22  C9   H20  107.96  3.000
 3WV  H21  C9   H20  108.13  3.000
 3WV  H22  C9   O1   112.92  3.000
 3WV  H21  C9   O1   107.66  3.000
 3WV  H20  C9   O1   112.15  3.000
 3WV  H18  C7   H17  108.21  3.000
 3WV  H18  C7   H16  107.84  3.000
 3WV  H17  C7   H16  107.73  3.000
 3WV  H18  C7   C6   111.12  3.000
 3WV  H17  C7   C6   110.90  3.000
 3WV  H16  C7   C6   110.89  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
 3WV  CONST_01  C16  C15  C14  C13     0.00   0.0  0
 3WV  CONST_02  C16  C17  C18  C13     0.00   0.0  0
 3WV  CONST_03  C15  C14  C13  C18     0.00   0.0  0
 3WV  CONST_04  C15  C16  C17  C18     0.00   0.0  0
 3WV  CONST_05  C17  C18  C13  C14     0.00   0.0  0
 3WV  CONST_06  C17  C16  C15  C14     0.00   0.0  0
 3WV  CONST_07  C15  C14  C13  C12   180.00   0.0  0
 3WV  CONST_08  C17  C18  C13  C12   180.00   0.0  0
 3WV  CONST_09  H62  C15  C14  C13   180.00   0.0  0
 3WV  CONST_10  H63  C17  C18  C13   180.00   0.0  0
 3WV  CONST_11  H61  C14  C13  C18   180.00   0.0  0
 3WV  CONST_12  H28  C16  C17  C18   180.00   0.0  0
 3WV  CONST_13  H27  C18  C13  C14   180.00   0.0  0
 3WV  CONST_14  C2   N1   C27  C26   180.00   0.0  0
 3WV  CONST_15  C1   N1   C27  C26     0.00   0.0  0
 3WV  CONST_16  C2   N1   C27  O6      0.00   0.0  0
 3WV  CONST_17  C1   N1   C27  O6    180.00   0.0  0
 3WV  CONST_18  C30  N4   C35  C34   180.00   0.0  0
 3WV  CONST_19  C30  N4   C35  O8      0.00   0.0  0
 3WV  CONST_20  C19  N3   C29  C30   180.00   0.0  0
 3WV  CONST_21  C25  N3   C29  C30     0.00   0.0  0
 3WV  CONST_22  C19  N3   C29  O7      0.00   0.0  0
 3WV  CONST_23  C25  N3   C29  O7    180.00   0.0  0
 3WV  CONST_24  C10  N2   C8   C6    180.00   0.0  0
 3WV  CONST_25  C10  N2   C8   O2      0.00   0.0  0
 3WV  CONST_26  H39  N4   C35  C34     0.00   0.0  0
 3WV  CONST_27  H15  N2   C8   C6      0.00   0.0  0
 3WV  Var_01    C2   N1   C1   C4     29.56  30.0  1
 3WV  Var_02    C3   C4   C1   N1    -36.10  30.0  1
 3WV  Var_03    C1   C4   C3   C2     30.47  30.0  1
 3WV  Var_04    C14  C13  C12  C10   -54.07  30.0  2
 3WV  Var_05    N1   C27  C26  C20  -167.97  30.0  1
 3WV  Var_06    O8   C35  C34  C36    35.99  30.0  1
 3WV  Var_07    C38  N5   C34  C36   -74.81  30.0  2
 3WV  Var_08    H7   C37  C34  C36   -65.14  30.0  3
 3WV  Var_09    H1   C36  C34  C35    58.36  30.0  3
 3WV  Var_10    H55  C38  N5   C34   171.60  30.0  3
 3WV  Var_11    H10  C32  C31  C30    58.74  30.0  3
 3WV  Var_12    H4   C33  C31  C30    58.68  30.0  3
 3WV  Var_13    H49  C25  N3   C29    68.70  30.0  3
 3WV  Var_14    H52  C28  O5   C20  -173.26  30.0  3
 3WV  Var_15    H42  C24  C23  C21   172.54  30.0  3
 3WV  Var_16    H20  C9   O1   C5     48.75  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
 3WV  chir_01  C30  C31  C29  N4   negativ
 3WV  chir_02  C20  O5   C26  C19  positiv
 3WV  chir_03  C21  C23  C19  C22  negativ
 3WV  chir_04  C19  N3   C21  C20  negativ
 3WV  chir_05  C6   C8   C7   C5   positiv
 3WV  chir_06  C2   N1   C5   C3   positiv
 3WV  chir_07  C5   O1   C2   C6   negativ
 3WV  chir_08  C10  N2   C12  C11  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
 3WV  plan-1  C10  0.020
 3WV  plan-1  C11  0.020
 3WV  plan-1  O4   0.020
 3WV  plan-1  O3   0.020
 3WV  plan-2  C12  0.020
 3WV  plan-2  C13  0.020
 3WV  plan-2  C18  0.020
 3WV  plan-2  C14  0.020
 3WV  plan-2  C17  0.020
 3WV  plan-2  C15  0.020
 3WV  plan-2  C16  0.020
 3WV  plan-2  H27  0.020
 3WV  plan-2  H61  0.020
 3WV  plan-2  H63  0.020
 3WV  plan-2  H62  0.020
 3WV  plan-2  H28  0.020
 3WV  plan-3  C30  0.020
 3WV  plan-3  C29  0.020
 3WV  plan-3  O7   0.020
 3WV  plan-3  N3   0.020
 3WV  plan-3  C19  0.020
 3WV  plan-3  C25  0.020
 3WV  plan-4  C26  0.020
 3WV  plan-4  C27  0.020
 3WV  plan-4  O6   0.020
 3WV  plan-4  N1   0.020
 3WV  plan-4  C2   0.020
 3WV  plan-4  C1   0.020
 3WV  plan-5  C6   0.020
 3WV  plan-5  C8   0.020
 3WV  plan-5  O2   0.020
 3WV  plan-5  N2   0.020
 3WV  plan-5  C10  0.020
 3WV  plan-5  H15  0.020
 3WV  plan-6  C35  0.020
 3WV  plan-6  C34  0.020
 3WV  plan-6  O8   0.020
 3WV  plan-6  N4   0.020
 3WV  plan-6  C30  0.020
 3WV  plan-6  H39  0.020

