# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 06:06:40 2022
#   Inital geometry file: a 161 line input string
#   Ligand name: (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N)C2(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
 4WI  4WI  "(1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide"  ligand  69  35  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4WI
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
 4WI  C8   C  CR5   0   0.568   6.4430   1.5823  18.3644
 4WI  C3   C  C1    0  -0.002   7.8918  -3.1335  19.3392
 4WI  C1   C  C     0   0.578   9.3010  -0.8612  21.6178
 4WI  C13  C  C     0   0.587  10.4139   1.9932  21.8829
 4WI  C21  C  C     0   0.366  12.1876   4.8767  22.6985
 4WI  C6   C  CH2   0  -0.471   5.7997   0.6649  20.4778
 4WI  C7   C  CH2   0  -0.267   5.2245   2.0734  20.3148
 4WI  C10  C  CH2   0  -0.293  11.0145   0.7802  24.0025
 4WI  C5   C  CR15  0  -0.431   6.9053   0.5934  19.4246
 4WI  C9   C  CH1   0  -0.198  10.7349  -0.4036  21.8889
 4WI  C11  C  CH1   0  -0.261  11.5446  -0.6192  24.1785
 4WI  C12  C  CH1   0  -0.268  11.3800  -1.3485  22.8776
 4WI  C18  C  CT    0  -0.002  12.7571  -1.0415  23.3974
 4WI  C19  C  CH3   0  -0.683  13.6738  -0.0418  22.7322
 4WI  C20  C  CH3   0  -0.657  13.5041  -2.2307  23.9582
 4WI  C16  C  CH3   0  -0.648   8.8624   5.0526  23.6814
 4WI  C17  C  CH3   0  -0.672   7.9483   2.7698  23.2856
 4WI  C23  C  CH3   0  -0.660   8.3186   4.3243  21.3671
 4WI  C4   C  CH2   0  -0.428   7.1827  -0.7903  18.8609
 4WI  C2   C  CH1   0  -0.164   7.7643  -1.7465  19.9071
 4WI  C14  C  CH1   0  -0.185  10.3107   3.3109  22.6477
 4WI  C22  C  CT    0   0.958  13.0038   5.8868  21.8711
 4WI  C15  C  CT    0  -0.086   8.8584   3.8609  22.7205
 4WI  N2   N  NR15  0  -0.630   5.5012   2.3605  18.9235
 4WI  N3   N  NT    0  -0.477  10.7092   0.8810  22.5741
 4WI  N1   N  NH1   0  -0.636   9.0602  -1.2901  20.3698
 4WI  N4   N  NH1   0  -0.641  11.2263   4.2449  22.0235
 4WI  O1   O  O     0  -0.485   6.8623   1.6641  17.2220
 4WI  O2   O  O     0  -0.476   8.4706  -0.8478  22.5122
 4WI  O3   O  O     0  -0.483  10.2358   1.9724  20.6708
 4WI  O4   O  O     0  -0.448  12.4412   4.7634  23.8794
 4WI  F1   F  F     0  -0.299  13.0764   5.5708  20.5761
 4WI  F2   F  F     0  -0.294  14.2413   5.9709  22.3414
 4WI  F3   F  F     0  -0.304  12.4441   7.0957  21.9623
 4WI  H33  H  H     0   0.230   8.6793  -3.2618  18.5893
 4WI  H5   H  HCH2  0   0.247   5.0289  -0.0775  20.2548
 4WI  H6   H  HCH2  0   0.256   6.1558   0.4796  21.4891
 4WI  H7   H  HCH2  0   0.242   5.7197   2.7923  20.9738
 4WI  H8   H  HCH2  0   0.251   4.1549   2.1154  20.5194
 4WI  H11  H  HCH2  0   0.261  11.7465   1.5363  24.2929
 4WI  H12  H  HCH2  0   0.267  10.1195   0.9210  24.6123
 4WI  H4   H  HCR5  0   0.291   7.8334   1.0092  19.8381
 4WI  H10  H  HCH1  0   0.284  11.3079  -0.3237  20.9607
 4WI  H13  H  HCH1  0   0.266  11.3344  -1.1029  25.1248
 4WI  H14  H  HCH1  0   0.274  11.0631  -2.3847  22.8478
 4WI  H23  H  HCH3  0   0.234  14.4058   0.3306  23.4513
 4WI  H24  H  HCH3  0   0.233  14.2272  -0.5198  21.9216
 4WI  H25  H  HCH3  0   0.239  13.1636   0.8230  22.3128
 4WI  H26  H  HCH3  0   0.230  12.8342  -2.9457  24.4380
 4WI  H27  H  HCH3  0   0.230  14.0421  -2.7583  23.1681
 4WI  H28  H  HCH3  0   0.230  14.2361  -1.9112  24.7026
 4WI  H17  H  HCH3  0   0.230   9.2217   4.7674  24.6718
 4WI  H19  H  HCH3  0   0.232   9.4846   5.8713  23.3160
 4WI  H18  H  HCH3  0   0.237   7.8495   5.4421  23.7949
 4WI  H20  H  HCH3  0   0.236   8.3025   2.4055  24.2527
 4WI  H21  H  HCH3  0   0.241   6.9431   3.1666  23.4363
 4WI  H22  H  HCH3  0   0.245   7.8602   1.9157  22.6132
 4WI  H29  H  HCH3  0   0.232   7.3316   4.7685  21.5095
 4WI  H30  H  HCH3  0   0.228   8.9482   5.0919  20.9137
 4WI  H31  H  HCH3  0   0.245   8.2081   3.5078  20.6552
 4WI  H2   H  HCH2  0   0.252   6.2535  -1.2213  18.4771
 4WI  H3   H  HCH2  0   0.247   7.8717  -0.7187  18.0144
 4WI  H32  H  HCH1  0   0.277   7.1017  -1.7992  20.7705
 4WI  H15  H  HCH1  0   0.295  10.6469   3.1846  23.6751
 4WI  H36  H  H     0   0.347   7.3250  -4.9188  19.2050
 4WI  H9   H  HNR5  0   0.394   5.1195   3.1631  18.4473
 4WI  H1   H  HNH1  0   0.406   9.7942  -1.1971  19.6826
 4WI  H16  H  HNH1  0   0.420  11.1331   4.3851  21.0281
 4WI  N5   N  N     0  -0.533   7.1144  -4.0579  19.7030

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
 4WI  O1   C8   double  1.220  0.020  1.220
 4WI  C8   N2   single  1.344  0.020  1.344
 4WI  C8   C5   single  1.522  0.020  1.522
 4WI  N2   C7   single  1.447  0.020  1.447
 4WI  C4   C5   single  1.520  0.020  1.520
 4WI  C4   C2   single  1.532  0.020  1.532
 4WI  C5   C6   single  1.529  0.020  1.529
 4WI  N5   C3   double  1.261  0.020  1.261
 4WI  C3   C2   single  1.504  0.020  1.504
 4WI  C7   C6   single  1.530  0.020  1.530
 4WI  C2   N1   single  1.450  0.020  1.450
 4WI  N1   C1   single  1.341  0.020  1.341
 4WI  F1   C22  single  1.335  0.020  1.335
 4WI  O3   C13  double  1.225  0.020  1.225
 4WI  C1   C9   single  1.529  0.020  1.529
 4WI  C1   O2   double  1.221  0.020  1.221
 4WI  F3   C22  single  1.335  0.020  1.335
 4WI  C23  C15  single  1.529  0.020  1.529
 4WI  C22  F2   single  1.327  0.020  1.327
 4WI  C22  C21  single  1.540  0.020  1.540
 4WI  C9   N3   single  1.456  0.020  1.456
 4WI  C9   C12  single  1.512  0.020  1.512
 4WI  C13  N3   single  1.342  0.020  1.342
 4WI  C13  C14  single  1.527  0.020  1.527
 4WI  N4   C21  single  1.334  0.020  1.334
 4WI  N4   C14  single  1.449  0.020  1.449
 4WI  C19  C18  single  1.511  0.020  1.511
 4WI  N3   C10  single  1.464  0.020  1.464
 4WI  C21  O4   double  1.213  0.020  1.213
 4WI  C12  C18  single  1.504  0.020  1.504
 4WI  C12  C11  single  1.500  0.020  1.500
 4WI  C14  C15  single  1.555  0.020  1.555
 4WI  C15  C17  single  1.529  0.020  1.529
 4WI  C15  C16  single  1.531  0.020  1.531
 4WI  C18  C20  single  1.512  0.020  1.512
 4WI  C18  C11  single  1.503  0.020  1.503
 4WI  C10  C11  single  1.507  0.020  1.507
 4WI  C3   H33  single  0.930  0.020  1.080
 4WI  C6   H5   single  0.970  0.020  1.090
 4WI  C6   H6   single  0.970  0.020  1.090
 4WI  C7   H7   single  0.970  0.020  1.090
 4WI  C7   H8   single  0.970  0.020  1.090
 4WI  C10  H11  single  0.970  0.020  1.090
 4WI  C10  H12  single  0.970  0.020  1.090
 4WI  C5   H4   single  0.970  0.020  1.090
 4WI  C9   H10  single  0.970  0.020  1.090
 4WI  C11  H13  single  0.970  0.020  1.090
 4WI  C12  H14  single  0.970  0.020  1.090
 4WI  C19  H23  single  0.970  0.020  1.090
 4WI  C19  H24  single  0.970  0.020  1.090
 4WI  C19  H25  single  0.970  0.020  1.090
 4WI  C20  H26  single  0.970  0.020  1.090
 4WI  C20  H27  single  0.970  0.020  1.090
 4WI  C20  H28  single  0.970  0.020  1.090
 4WI  C16  H17  single  0.970  0.020  1.090
 4WI  C16  H19  single  0.970  0.020  1.090
 4WI  C16  H18  single  0.970  0.020  1.090
 4WI  C17  H20  single  0.970  0.020  1.090
 4WI  C17  H21  single  0.970  0.020  1.090
 4WI  C17  H22  single  0.970  0.020  1.090
 4WI  C23  H29  single  0.970  0.020  1.090
 4WI  C23  H30  single  0.970  0.020  1.090
 4WI  C23  H31  single  0.970  0.020  1.090
 4WI  C4   H2   single  0.970  0.020  1.090
 4WI  C4   H3   single  0.970  0.020  1.090
 4WI  C2   H32  single  0.970  0.020  1.090
 4WI  C14  H15  single  0.970  0.020  1.090
 4WI  N5   H36  single  0.890  0.020  1.040
 4WI  N2   H9   single  0.860  0.020  1.020
 4WI  N1   H1   single  0.860  0.020  1.020
 4WI  N4   H16  single  0.860  0.020  1.020

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
 4WI  O1   C8   N2   126.29  3.000
 4WI  N2   C8   C5   107.43  3.000
 4WI  O1   C8   C5   126.27  3.000
 4WI  H33  C3   N5   123.71  3.000
 4WI  H33  C3   C2   115.31  3.000
 4WI  N5   C3   C2   120.97  3.000
 4WI  O2   C1   N1   124.27  3.000
 4WI  O2   C1   C9   120.31  3.000
 4WI  N1   C1   C9   115.40  3.000
 4WI  O3   C13  N3   121.82  3.000
 4WI  N3   C13  C14  118.16  3.000
 4WI  O3   C13  C14  120.01  3.000
 4WI  O4   C21  N4   126.80  3.000
 4WI  O4   C21  C22  118.26  3.000
 4WI  N4   C21  C22  114.89  3.000
 4WI  H6   C6   H5   107.74  3.000
 4WI  H6   C6   C5   113.31  3.000
 4WI  H5   C6   C5   109.73  3.000
 4WI  H6   C6   C7   112.26  3.000
 4WI  H5   C6   C7   109.78  3.000
 4WI  C5   C6   C7   103.98  3.000
 4WI  H8   C7   H7   107.81  3.000
 4WI  H8   C7   N2   111.13  3.000
 4WI  H7   C7   N2   111.24  3.000
 4WI  H8   C7   C6   112.61  3.000
 4WI  H7   C7   C6   111.75  3.000
 4WI  N2   C7   C6   102.31  3.000
 4WI  H12  C10  H11  108.16  3.000
 4WI  H12  C10  N3   111.41  3.000
 4WI  H11  C10  N3   110.59  3.000
 4WI  H12  C10  C11  110.05  3.000
 4WI  H11  C10  C11  112.10  3.000
 4WI  N3   C10  C11  104.55  3.000
 4WI  H4   C5   C4   109.29  3.000
 4WI  H4   C5   C6   109.52  3.000
 4WI  C4   C5   C6   115.48  3.000
 4WI  H4   C5   C8   105.85  3.000
 4WI  C6   C5   C8   103.29  3.000
 4WI  C4   C5   C8   112.88  3.000
 4WI  H10  C9   N3   110.13  3.000
 4WI  H10  C9   C12  112.15  3.000
 4WI  N3   C9   C12  104.55  3.000
 4WI  H10  C9   C1   111.26  3.000
 4WI  C12  C9   C1   109.20  3.000
 4WI  N3   C9   C1   109.32  3.000
 4WI  H13  C11  C18  119.02  3.000
 4WI  H13  C11  C12  121.27  3.000
 4WI  C18  C11  C12   60.09  3.000
 4WI  H13  C11  C10  116.64  3.000
 4WI  C18  C11  C10  118.96  3.000
 4WI  C12  C11  C10  108.15  3.000
 4WI  H14  C12  C18  118.19  3.000
 4WI  H14  C12  C11  121.37  3.000
 4WI  C18  C12  C11   60.04  3.000
 4WI  H14  C12  C9   117.04  3.000
 4WI  C11  C12  C9   108.06  3.000
 4WI  C18  C12  C9   119.29  3.000
 4WI  C20  C18  C19  112.58  3.000
 4WI  C20  C18  C12  114.84  3.000
 4WI  C19  C18  C12  122.59  3.000
 4WI  C20  C18  C11  115.27  3.000
 4WI  C12  C18  C11   59.88  3.000
 4WI  C19  C18  C11  122.17  3.000
 4WI  H25  C19  H24  107.43  3.000
 4WI  H25  C19  H23  107.29  3.000
 4WI  H24  C19  H23  107.37  3.000
 4WI  H25  C19  C18  114.27  3.000
 4WI  H24  C19  C18  110.17  3.000
 4WI  H23  C19  C18  110.03  3.000
 4WI  H28  C20  H27  107.73  3.000
 4WI  H28  C20  H26  107.67  3.000
 4WI  H27  C20  H26  107.71  3.000
 4WI  H28  C20  C18  110.73  3.000
 4WI  H27  C20  C18  110.80  3.000
 4WI  H26  C20  C18  112.03  3.000
 4WI  H18  C16  H19  107.23  3.000
 4WI  H18  C16  H17  107.72  3.000
 4WI  H19  C16  H17  108.19  3.000
 4WI  H18  C16  C15  109.93  3.000
 4WI  H19  C16  C15  112.05  3.000
 4WI  H17  C16  C15  111.53  3.000
 4WI  H22  C17  H21  107.19  3.000
 4WI  H22  C17  H20  108.11  3.000
 4WI  H21  C17  H20  107.32  3.000
 4WI  H22  C17  C15  112.27  3.000
 4WI  H21  C17  C15  109.87  3.000
 4WI  H20  C17  C15  111.85  3.000
 4WI  H31  C23  H30  108.32  3.000
 4WI  H31  C23  H29  107.38  3.000
 4WI  H30  C23  H29  106.83  3.000
 4WI  H31  C23  C15  112.78  3.000
 4WI  H30  C23  C15  112.16  3.000
 4WI  H29  C23  C15  109.09  3.000
 4WI  H3   C4   H2   106.82  3.000
 4WI  H3   C4   C2   109.28  3.000
 4WI  H2   C4   C2   108.43  3.000
 4WI  H3   C4   C5   110.03  3.000
 4WI  H2   C4   C5   109.50  3.000
 4WI  C2   C4   C5   112.60  3.000
 4WI  H32  C2   N1   107.82  3.000
 4WI  H32  C2   C4   109.90  3.000
 4WI  N1   C2   C4   111.15  3.000
 4WI  H32  C2   C3   107.83  3.000
 4WI  N1   C2   C3   109.57  3.000
 4WI  C4   C2   C3   110.48  3.000
 4WI  H15  C14  N4   106.63  3.000
 4WI  H15  C14  C15  106.58  3.000
 4WI  N4   C14  C15  112.48  3.000
 4WI  H15  C14  C13  110.59  3.000
 4WI  C15  C14  C13  113.07  3.000
 4WI  N4   C14  C13  107.32  3.000
 4WI  F3   C22  F2   108.02  3.000
 4WI  F2   C22  F1   107.95  3.000
 4WI  F3   C22  F1   107.67  3.000
 4WI  F2   C22  C21  110.21  3.000
 4WI  F3   C22  C21  109.57  3.000
 4WI  F1   C22  C21  113.25  3.000
 4WI  C14  C15  C23  113.30  3.000
 4WI  C14  C15  C17  108.72  3.000
 4WI  C23  C15  C17  109.47  3.000
 4WI  C17  C15  C16  108.97  3.000
 4WI  C14  C15  C16  107.60  3.000
 4WI  C23  C15  C16  108.69  3.000
 4WI  H9   N2   C7   122.66  3.000
 4WI  H9   N2   C8   121.99  3.000
 4WI  C7   N2   C8   114.78  3.000
 4WI  C9   N3   C10  113.24  3.000
 4WI  C10  N3   C13  127.25  3.000
 4WI  C9   N3   C13  119.51  3.000
 4WI  H1   N1   C2   117.49  3.000
 4WI  H1   N1   C1   118.24  3.000
 4WI  C2   N1   C1   123.92  3.000
 4WI  H16  N4   C14  117.12  3.000
 4WI  H16  N4   C21  119.98  3.000
 4WI  C14  N4   C21  122.87  3.000
 4WI  H36  N5   C3   110.59  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
 4WI  CONST_01  C5   C8   N2   C7      0.00   0.0  0
 4WI  CONST_02  O1   C8   N2   C7    180.00   0.0  0
 4WI  CONST_03  H9   N2   C8   C5    180.00   0.0  0
 4WI  CONST_04  O3   C13  N3   C10   180.00   0.0  0
 4WI  CONST_05  C14  C13  N3   C10     0.00   0.0  0
 4WI  CONST_06  O3   C13  N3   C9      0.00   0.0  0
 4WI  CONST_07  C14  C13  N3   C9    180.00   0.0  0
 4WI  CONST_08  H9   N2   C8   O1      0.00   0.0  0
 4WI  CONST_09  C2   N1   C1   C9    180.00   0.0  0
 4WI  CONST_10  H1   N1   C1   C9      0.00   0.0  0
 4WI  CONST_11  O2   C1   N1   C2      0.00   0.0  0
 4WI  CONST_12  C22  C21  N4   C14   180.00   0.0  0
 4WI  CONST_13  O4   C21  N4   C14     0.00   0.0  0
 4WI  CONST_14  H16  N4   C21  C22     0.00   0.0  0
 4WI  CONST_15  H1   N1   C1   O2    180.00   0.0  0
 4WI  CONST_16  H16  N4   C21  O4    180.00   0.0  0
 4WI  Var_01    C6   C7   N2   C8    -18.40  30.0  1
 4WI  Var_02    C9   C12  C11  C10    -0.43  30.0  1
 4WI  Var_03    C18  C12  C11  C10   113.53  30.0  1
 4WI  Var_04    N2   C7   C6   C5     27.26  30.0  1
 4WI  Var_05    C11  C10  N3   C9     12.06  30.0  1
 4WI  Var_06    C11  C18  C12  C9     94.98  30.0  1
 4WI  Var_07    N3   C10  C11  C12    -6.66  30.0  1
 4WI  Var_08    N3   C10  C11  C18    58.61  30.0  1
 4WI  Var_09    C11  C10  N3   C13  -168.48  30.0  1
 4WI  Var_10    C19  C18  C11  C10    16.46  30.0  1
 4WI  Var_11    C20  C18  C11  C10   159.44  30.0  1
 4WI  Var_12    C19  C18  C12  C9    -16.10  30.0  1
 4WI  Var_13    C20  C18  C12  C9   -159.04  30.0  1
 4WI  Var_14    C19  C18  C12  C11  -111.08  30.0  1
 4WI  Var_15    C20  C18  C12  C11   105.97  30.0  1
 4WI  Var_16    H7   C7   N2   C8    101.05  30.0  1
 4WI  Var_17    H8   C7   N2   C8   -138.81  30.0  1
 4WI  Var_18    H9   N2   C7   C6    170.10  30.0  1
 4WI  Var_19    H14  C12  C11  C10  -139.78  30.0  1
 4WI  Var_20    H7   C7   C6   C5    -91.84  30.0  1
 4WI  Var_21    H8   C7   C6   C5    146.63  30.0  1
 4WI  Var_22    H11  C10  N3   C9    132.90  30.0  1
 4WI  Var_23    H12  C10  N3   C9   -106.77  30.0  1
 4WI  Var_24    H13  C11  C12  C9    138.26  30.0  1
 4WI  Var_25    H14  C12  C18  C11  -111.88  30.0  1
 4WI  Var_26    H13  C11  C18  C12   111.44  30.0  1
 4WI  Var_27    H11  C10  C11  C12  -126.49  30.0  1
 4WI  Var_28    H12  C10  C11  C12   113.09  30.0  1
 4WI  Var_29    H11  C10  C11  C18   -61.23  30.0  1
 4WI  Var_30    H12  C10  C11  C18   178.36  30.0  1
 4WI  Var_31    H5   C6   C7   N2    -90.08  30.0  1
 4WI  Var_32    H6   C6   C7   N2    150.11  30.0  1
 4WI  Var_33    H13  C11  C10  N3   -147.51  30.0  1
 4WI  Var_34    H11  C10  N3   C13   -47.64  30.0  1
 4WI  Var_35    H12  C10  N3   C13    72.69  30.0  1
 4WI  Var_36    H23  C19  C18  C11    84.25  30.0  3
 4WI  Var_37    H24  C19  C18  C11  -157.55  30.0  3
 4WI  Var_38    H25  C19  C18  C11   -36.51  30.0  3
 4WI  Var_39    H26  C20  C18  C11    33.39  30.0  3
 4WI  Var_40    H27  C20  C18  C11   153.70  30.0  3
 4WI  Var_41    H28  C20  C18  C11   -86.83  30.0  3
 4WI  Var_42    H23  C19  C18  C12   156.70  30.0  3
 4WI  Var_43    H24  C19  C18  C12   -85.10  30.0  3
 4WI  Var_44    H25  C19  C18  C12    35.94  30.0  3
 4WI  Var_45    H26  C20  C18  C12   -33.47  30.0  3
 4WI  Var_46    H27  C20  C18  C12    86.84  30.0  3
 4WI  Var_47    H28  C20  C18  C12  -153.69  30.0  3
 4WI  Var_48    H14  C12  C18  C19   137.04  30.0  1
 4WI  Var_49    H13  C11  C18  C19  -136.80  30.0  1
 4WI  Var_50    H14  C12  C18  C20    -5.91  30.0  1
 4WI  Var_51    H13  C11  C18  C20     6.18  30.0  1
 4WI  Var_52    H26  C20  C18  C19   179.89  30.0  3
 4WI  Var_53    H27  C20  C18  C19   -59.80  30.0  3
 4WI  Var_54    H28  C20  C18  C19    59.67  30.0  3
 4WI  Var_55    H23  C19  C18  C20   -59.62  30.0  3
 4WI  Var_56    H24  C19  C18  C20    58.58  30.0  3
 4WI  Var_57    H25  C19  C18  C20   179.62  30.0  3
 4WI  Var_58    F1   C22  C21  N4    -28.85  30.0  2
 4WI  Var_59    F3   C22  C21  N4     91.37  30.0  2
 4WI  Var_60    F2   C22  C21  N4   -149.89  30.0  2
 4WI  Var_61    F1   C22  C21  O4    153.44  30.0  2
 4WI  Var_62    F3   C22  C21  O4    -86.34  30.0  2
 4WI  Var_63    F2   C22  C21  O4     32.40  30.0  2
 4WI  Var_64    H36  N5   C3   C2    178.57   0.0  2
 4WI  Var_65    H29  C23  C15  C16   -55.96  30.0  3
 4WI  Var_66    H30  C23  C15  C16    62.20  30.0  3
 4WI  Var_67    H31  C23  C15  C16  -175.18  30.0  3
 4WI  Var_68    H20  C17  C15  C16   -61.57  30.0  3
 4WI  Var_69    H21  C17  C15  C16    57.50  30.0  3
 4WI  Var_70    H22  C17  C15  C16   176.68  30.0  3
 4WI  Var_71    H29  C23  C15  C17    62.96  30.0  3
 4WI  Var_72    H30  C23  C15  C17  -178.88  30.0  3
 4WI  Var_73    H31  C23  C15  C17   -56.26  30.0  3
 4WI  Var_74    H17  C16  C15  C17    59.60  30.0  3
 4WI  Var_75    H19  C16  C15  C17  -178.94  30.0  3
 4WI  Var_76    H18  C16  C15  C17   -59.81  30.0  3
 4WI  Var_77    H20  C17  C15  C23   179.68  30.0  3
 4WI  Var_78    H21  C17  C15  C23   -61.25  30.0  3
 4WI  Var_79    H22  C17  C15  C23    57.93  30.0  3
 4WI  Var_80    H17  C16  C15  C23   178.83  30.0  3
 4WI  Var_81    H19  C16  C15  C23   -59.71  30.0  3
 4WI  Var_82    H18  C16  C15  C23    59.42  30.0  3
 4WI  Var_83    H29  C23  C15  C14  -175.51  30.0  3
 4WI  Var_84    H30  C23  C15  C14   -57.36  30.0  3
 4WI  Var_85    H31  C23  C15  C14    65.27  30.0  3
 4WI  Var_86    H20  C17  C15  C14    55.43  30.0  3
 4WI  Var_87    H21  C17  C15  C14   174.50  30.0  3
 4WI  Var_88    H22  C17  C15  C14   -66.32  30.0  3
 4WI  Var_89    H17  C16  C15  C14   -58.11  30.0  3
 4WI  Var_90    H19  C16  C15  C14    63.35  30.0  3
 4WI  Var_91    H18  C16  C15  C14  -177.53  30.0  3
 4WI  Var_92    H36  N5   C3   H33    -0.07   0.0  2

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
 4WI  chir_01  C5   C8   C4   C6   positiv
 4WI  chir_02  C9   N3   C1   C12  positiv
 4WI  chir_05  C2   C4   C3   N1   negativ
 4WI  chir_06  C14  N4   C13  C15  positiv
 4WI  chir_07  C11  C12  C18  C10  both
 4WI  chir_08  C12  C9   C18  C11  both

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
 4WI  plan-1  C1   0.020
 4WI  plan-1  C9   0.020
 4WI  plan-1  C2   0.020
 4WI  plan-1  N1   0.020
 4WI  plan-1  O2   0.020
 4WI  plan-1  H1   0.020
 4WI  plan-2  C3   0.020
 4WI  plan-2  C2   0.020
 4WI  plan-2  H33  0.020
 4WI  plan-2  H36  0.020
 4WI  plan-2  N5   0.020
 4WI  plan-3  C13  0.020
 4WI  plan-3  C10  0.020
 4WI  plan-3  C9   0.020
 4WI  plan-3  C14  0.020
 4WI  plan-3  N3   0.020
 4WI  plan-3  O3   0.020
 4WI  plan-4  C21  0.020
 4WI  plan-4  C14  0.020
 4WI  plan-4  C22  0.020
 4WI  plan-4  N4   0.020
 4WI  plan-4  O4   0.020
 4WI  plan-4  H16  0.020
 4WI  plan-5  C8   0.020
 4WI  plan-5  C7   0.020
 4WI  plan-5  C5   0.020
 4WI  plan-5  N2   0.020
 4WI  plan-5  O1   0.020
 4WI  plan-5  H9   0.020

