# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 16 00:30:49 2020
#   Inital geometry file: a 239 line input string
#   Ligand name: ethyl (3~{S},7~{R},10~{R},11~{R},13~{S})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-11-ethyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)[C@@H]1C[C@@H](CC)[C@@H]2C=C[C@H]3CCN([C@@H]3C(=O)N12)C(=O)[C@@H]4CC[C@H]5C=C[C@]6(CCCN6C(=O)[C@H](Cc7ccccc7Cl)NC(C)=O)C(=O)N45
#
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
 8VK  8VK  'ethyl (3~{S},7~{R},10~{R},11~{R},13~{S})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-11-ethyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylate'  ligand  100  52  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_8VK
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
 8VK  C1   C   C     0   0.614   -7.4207  -0.8288  -0.5106
 8VK  C2   C   CH1   0  -0.222   -6.4333  -0.8799   0.6441
 8VK  C3   C   CH2   0  -0.466   -7.0713  -0.4541   1.9668
 8VK  C4   C   CH1   0  -0.292   -6.9258   1.0618   1.9601
 8VK  C5   C   CH1   0  -0.043   -5.5595   1.2950   1.2847
 8VK  C6   C   C1    0  -0.218   -5.5463   2.6294   0.5855
 8VK  C10  C   CH1   0  -0.186   -0.3783  -0.7688  -1.9652
 8VK  C11  C   C     0   0.582    4.4298  -0.8022  -0.4967
 8VK  C12  C   CH1   0  -0.188    5.6517   0.0174  -0.0656
 8VK  C13  C   CH2   0  -0.551    5.2149   1.3011   0.6727
 8VK  C14  C   CR6   0   0.241    6.3760   2.1791   1.0446
 8VK  C15  C   CR6   0  -0.126    7.2364   1.8922   2.1031
 8VK  C21  C   CR15  0  -0.152   -3.4244   0.9918  -0.5886
 8VK  C22  C   CH2   0  -0.283   -2.0670   1.5657  -2.4941
 8VK  C23  C   CH2   0  -0.465   -2.9226   2.7641  -2.1037
 8VK  C24  C   CH2   0  -0.449   -0.0136  -2.8324  -3.1871
 8VK  C25  C   C     0   0.573   -4.4114  -0.1421  -0.4395
 8VK  C30  C   CH2   0  -0.287    4.0923  -1.5827   1.8797
 8VK  C35  C   CR5   0  -0.084    2.4874  -2.0972   0.1311
 8VK  C16  C   CR16  0  -0.328    6.6334   3.3447   0.3249
 8VK  C17  C   CR16  0  -0.229    7.6993   4.1760   0.6335
 8VK  C18  C   CR16  0  -0.281    8.5435   3.8545   1.6860
 8VK  C19  C   CR16  0  -0.195    8.3101   2.7074   2.4287
 8VK  C26  C   C1    0  -0.121    2.7149  -3.2914  -0.7560
 8VK  C27  C   CH1   0  -0.056    0.5007  -2.9940  -1.7607
 8VK  C28  C   C1    0  -0.276    1.7886  -3.7210  -1.5984
 8VK  C29  C   CH2   0  -0.471    3.2251  -2.7497   2.3247
 8VK  C31  C   C     0   0.617    1.5105  -1.0977  -0.4875
 8VK  C33  C   CH3   0  -0.774    7.4060   1.0764  -3.2631
 8VK  C34  C   CH2   0  -0.455    1.9541  -2.5354   1.5164
 8VK  C49  C   CH2   0  -0.426   -7.0237   1.7101   3.3328
 8VK  C50  C   CH3   0  -0.669   -8.3897   1.5321   3.9800
 8VK  C51  C   CH2   0  -0.182   -9.2594  -1.9611  -1.4828
 8VK  C7   C   C1    0  -0.197   -4.9553   2.9866  -0.5500
 8VK  C8   C   CR15  0  -0.328   -4.1040   2.1034  -1.3996
 8VK  C9   C   CH2   0  -0.488   -0.9993  -1.6742  -3.0550
 8VK  N1   N   NT    0  -0.490   -5.3865   0.0961   0.4557
 8VK  N2   N   NR5   0  -0.496   -2.2613   0.6514  -1.3699
 8VK  N3   N   NT    0  -0.500    0.6077  -1.6099  -1.3288
 8VK  N4   N   NH1   0  -0.634    6.5313   0.2531  -1.1805
 8VK  N5   N   NR5   0  -0.497    3.7348  -1.4265   0.4735
 8VK  O1   O   O2    0  -0.457   -8.2288  -1.8744  -0.4831
 8VK  O2   O   O     0  -0.437   -7.4735   0.0541  -1.3268
 8VK  O3   O   O     0  -0.491    1.5322   0.0860  -0.1875
 8VK  O4   O   O     0  -0.467    4.0947  -0.8765  -1.6658
 8VK  O5   O   O     0  -0.498    5.3349   1.8056  -2.3270
 8VK  O6   O   O     0  -0.484   -1.6003  -0.9212   0.0908
 8VK  O7   O   O     0  -0.480   -4.3818  -1.1490  -1.1272
 8VK  CL   CL  CL    0  -0.130    6.9705   0.4799   3.0849
 8VK  H25  H   HCH1  0   0.301   -6.0225  -1.8896   0.7083
 8VK  H32  H   HCH2  0   0.272   -8.1023  -0.7902   2.0703
 8VK  H31  H   HCH2  0   0.260   -6.4984  -0.8857   2.7914
 8VK  H41  H   HCH1  0   0.254   -7.7029   1.4892   1.3150
 8VK  H5   H   HCH1  0   0.269   -4.7874   1.3024   2.0682
 8VK  H6   H   H     0   0.253   -6.1035   3.3943   1.1179
 8VK  H10  H   HCH1  0   0.287    0.1142   0.0970  -2.4119
 8VK  H12  H   HCH1  0   0.283    6.2403  -0.5810   0.6320
 8VK  H2A  H   HCH2  0   0.284    4.5210   1.8636   0.0526
 8VK  H13  H   HCH2  0   0.274    4.6695   1.0135   1.5720
 8VK  H21  H   HCR5  0   0.285   -3.1301   1.3750   0.3957
 8VK  H93  H   HCH2  0   0.247   -2.4168   1.1224  -3.4308
 8VK  H22  H   HCH2  0   0.265   -1.0185   1.8329  -2.6158
 8VK  H23  H   HCH2  0   0.249   -2.3769   3.4114  -1.4131
 8VK  H94  H   HCH2  0   0.265   -3.2233   3.3565  -2.9670
 8VK  H4A  H   HCH2  0   0.245    0.8135  -2.5700  -3.8506
 8VK  H24  H   HCH2  0   0.257   -0.4794  -3.7419  -3.5643
 8VK  H30  H   HCH2  0   0.245    3.8454  -0.6874   2.4565
 8VK  H36  H   HCH2  0   0.259    5.1557  -1.7831   2.0032
 8VK  H99  H   HCH3  0   0.237  -10.5295  -3.1949  -0.2412
 8VK  H52  H   HCH3  0   0.241  -10.8353  -3.3089  -1.9719
 8VK  H53  H   HCH3  0   0.237   -9.4259  -4.1086  -1.2819
 8VK  H16  H   HCR6  0   0.259    5.9767   3.5990  -0.4966
 8VK  H17  H   HCR6  0   0.261    7.8669   5.0740   0.0540
 8VK  H18  H   HCR6  0   0.267    9.3787   4.4939   1.9389
 8VK  H19  H   HCR6  0   0.278    8.9561   2.4519   3.2578
 8VK  H26  H   H     0   0.262    3.6459  -3.8324  -0.6316
 8VK  H27  H   HCH1  0   0.265   -0.2745  -3.5015  -1.1679
 8VK  H28  H   H     0   0.262    1.9268  -4.6277  -2.1743
 8VK  H37  H   HCH2  0   0.248    3.6964  -3.6993   2.0649
 8VK  H29  H   HCH2  0   0.262    3.0501  -2.7426   3.3995
 8VK  H35  H   HCH3  0   0.248    8.0967   0.2406  -3.1710
 8VK  H33  H   HCH3  0   0.262    6.9660   1.0569  -4.2587
 8VK  H34  H   HCH3  0   0.266    7.9784   2.0013  -3.1778
 8VK  H39  H   HCH2  0   0.257    1.3668  -1.7292   1.9630
 8VK  H38  H   HCH2  0   0.267    1.3180  -3.4162   1.4444
 8VK  H95  H   HCH2  0   0.223   -6.2477   1.2879   3.9791
 8VK  H49  H   HCH2  0   0.235   -6.8026   2.7777   3.2461
 8VK  H97  H   HCH3  0   0.222   -9.1797   1.9642   3.3630
 8VK  H50  H   HCH3  0   0.227   -8.6283   0.4790   4.1355
 8VK  H96  H   HCH3  0   0.235   -8.4262   2.0232   4.9525
 8VK  H51  H   HCH2  0   0.238   -8.8028  -1.9852  -2.4741
 8VK  H98  H   HCH2  0   0.237   -9.8979  -1.0776  -1.4270
 8VK  H7   H   H     0   0.254   -5.1014   4.0023  -0.9027
 8VK  H8   H   HCR5  0   0.279   -4.7292   1.6424  -2.1760
 8VK  H92  H   HCH2  0   0.257   -1.9759  -2.0426  -2.7345
 8VK  H91  H   HCH2  0   0.268   -1.1465  -1.1328  -3.9877
 8VK  H42  H   HNH1  0   0.404    7.3481  -0.3322  -1.2219
 8VK  C20  C   C     0   0.568   -1.4471  -0.3410  -0.9716
 8VK  C32  C   C     0   0.536    6.3086   1.0756  -2.2246
 8VK  C52  C   CH3   0  -0.689  -10.0515  -3.2181  -1.2205

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
 8VK  C19  C18  aromatic  1.386  0.020  1.386
 8VK  C19  C15  aromatic  1.387  0.020  1.387
 8VK  C18  C17  aromatic  1.387  0.020  1.387
 8VK  CL   C15  single    1.740  0.020  1.740
 8VK  C15  C14  aromatic  1.394  0.020  1.394
 8VK  C17  C16  aromatic  1.386  0.020  1.386
 8VK  O5   C32  double    1.221  0.020  1.221
 8VK  C14  C16  aromatic  1.394  0.020  1.394
 8VK  C14  C13  single    1.502  0.020  1.502
 8VK  C32  C33  single    1.511  0.020  1.511
 8VK  C32  N4   single    1.348  0.020  1.348
 8VK  C13  C12  single    1.544  0.020  1.544
 8VK  C12  N4   single    1.440  0.020  1.440
 8VK  C12  C11  single    1.533  0.020  1.533
 8VK  C30  C29  single    1.521  0.020  1.521
 8VK  C30  N5   single    1.459  0.020  1.459
 8VK  C29  C34  single    1.521  0.020  1.521
 8VK  N5   C11  single    1.347  0.020  1.347
 8VK  N5   C35  single    1.457  0.020  1.457
 8VK  C11  O4   double    1.218  0.020  1.218
 8VK  C34  C35  single    1.548  0.020  1.548
 8VK  O3   C31  double    1.221  0.020  1.221
 8VK  C35  C31  single    1.528  0.020  1.528
 8VK  C35  C26  single    1.505  0.020  1.505
 8VK  C31  N3   single    1.336  0.020  1.336
 8VK  C50  C49  single    1.522  0.020  1.522
 8VK  C26  C28  double    1.324  0.020  1.324
 8VK  N3   C10  single    1.444  0.020  1.444
 8VK  N3   C27  single    1.454  0.020  1.454
 8VK  C49  C4   single    1.521  0.020  1.521
 8VK  O6   C20  double    1.220  0.020  1.220
 8VK  C28  C27  single    1.488  0.020  1.488
 8VK  C6   C5   single    1.507  0.020  1.507
 8VK  C6   C7   double    1.329  0.020  1.329
 8VK  C5   C4   single    1.542  0.020  1.542
 8VK  C5   N1   single    1.468  0.020  1.468
 8VK  C20  C10  single    1.521  0.020  1.521
 8VK  C20  N2   single    1.344  0.020  1.344
 8VK  C21  N2   single    1.442  0.020  1.442
 8VK  C21  C8   single    1.535  0.020  1.535
 8VK  C21  C25  single    1.511  0.020  1.511
 8VK  C23  C8   single    1.526  0.020  1.526
 8VK  C23  C22  single    1.523  0.020  1.523
 8VK  C10  C9   single    1.547  0.020  1.547
 8VK  N2   C22  single    1.462  0.020  1.462
 8VK  C7   C8   single    1.492  0.020  1.492
 8VK  C27  C24  single    1.525  0.020  1.525
 8VK  C4   C3   single    1.523  0.020  1.523
 8VK  C3   C2   single    1.529  0.020  1.529
 8VK  N1   C25  single    1.345  0.020  1.345
 8VK  N1   C2   single    1.444  0.020  1.444
 8VK  C25  O7   double    1.220  0.020  1.220
 8VK  C24  C9   single    1.527  0.020  1.527
 8VK  C2   C1   single    1.520  0.020  1.520
 8VK  C1   O1   single    1.322  0.020  1.322
 8VK  C1   O2   double    1.204  0.020  1.204
 8VK  O1   C51  single    1.438  0.020  1.438
 8VK  C51  C52  single    1.509  0.020  1.509
 8VK  C2   H25  single    0.970  0.020  1.090
 8VK  C3   H32  single    0.970  0.020  1.090
 8VK  C3   H31  single    0.970  0.020  1.090
 8VK  C4   H41  single    0.970  0.020  1.090
 8VK  C5   H5   single    0.970  0.020  1.090
 8VK  C6   H6   single    0.930  0.020  1.080
 8VK  C10  H10  single    0.970  0.020  1.090
 8VK  C12  H12  single    0.970  0.020  1.090
 8VK  C13  H2A  single    0.970  0.020  1.090
 8VK  C13  H13  single    0.970  0.020  1.090
 8VK  C21  H21  single    0.970  0.020  1.090
 8VK  C22  H93  single    0.970  0.020  1.090
 8VK  C22  H22  single    0.970  0.020  1.090
 8VK  C23  H23  single    0.970  0.020  1.090
 8VK  C23  H94  single    0.970  0.020  1.090
 8VK  C24  H4A  single    0.970  0.020  1.090
 8VK  C24  H24  single    0.970  0.020  1.090
 8VK  C30  H30  single    0.970  0.020  1.090
 8VK  C30  H36  single    0.970  0.020  1.090
 8VK  C52  H99  single    0.970  0.020  1.090
 8VK  C52  H52  single    0.970  0.020  1.090
 8VK  C52  H53  single    0.970  0.020  1.090
 8VK  C16  H16  single    0.930  0.020  1.080
 8VK  C17  H17  single    0.930  0.020  1.080
 8VK  C18  H18  single    0.930  0.020  1.080
 8VK  C19  H19  single    0.930  0.020  1.080
 8VK  C26  H26  single    0.930  0.020  1.080
 8VK  C27  H27  single    0.970  0.020  1.090
 8VK  C28  H28  single    0.930  0.020  1.080
 8VK  C29  H37  single    0.970  0.020  1.090
 8VK  C29  H29  single    0.970  0.020  1.090
 8VK  C33  H35  single    0.970  0.020  1.090
 8VK  C33  H33  single    0.970  0.020  1.090
 8VK  C33  H34  single    0.970  0.020  1.090
 8VK  C34  H39  single    0.970  0.020  1.090
 8VK  C34  H38  single    0.970  0.020  1.090
 8VK  C49  H95  single    0.970  0.020  1.090
 8VK  C49  H49  single    0.970  0.020  1.090
 8VK  C50  H97  single    0.970  0.020  1.090
 8VK  C50  H50  single    0.970  0.020  1.090
 8VK  C50  H96  single    0.970  0.020  1.090
 8VK  C51  H51  single    0.970  0.020  1.090
 8VK  C51  H98  single    0.970  0.020  1.090
 8VK  C7   H7   single    0.930  0.020  1.080
 8VK  C8   H8   single    0.970  0.020  1.090
 8VK  C9   H92  single    0.970  0.020  1.090
 8VK  C9   H91  single    0.970  0.020  1.090
 8VK  N4   H42  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
 8VK  O2   C1   O1   124.58  3.000
 8VK  O2   C1   C2   124.63  3.000
 8VK  O1   C1   C2   110.78  3.000
 8VK  H25  C2   N1   111.10  3.000
 8VK  H25  C2   C3   111.32  3.000
 8VK  N1   C2   C3   103.13  3.000
 8VK  H25  C2   C1   108.67  3.000
 8VK  N1   C2   C1   110.43  3.000
 8VK  C3   C2   C1   112.14  3.000
 8VK  H31  C3   H32  107.61  3.000
 8VK  H31  C3   C4   110.26  3.000
 8VK  H32  C3   C4   113.45  3.000
 8VK  H31  C3   C2   108.91  3.000
 8VK  H32  C3   C2   113.02  3.000
 8VK  C4   C3   C2   103.51  3.000
 8VK  H41  C4   C49  108.61  3.000
 8VK  H41  C4   C5   108.14  3.000
 8VK  C49  C4   C5   112.82  3.000
 8VK  H41  C4   C3   108.83  3.000
 8VK  C5   C4   C3   103.72  3.000
 8VK  C49  C4   C3   114.46  3.000
 8VK  H5   C5   N1   108.97  3.000
 8VK  H5   C5   C6   108.57  3.000
 8VK  N1   C5   C6   117.40  3.000
 8VK  H5   C5   C4   108.12  3.000
 8VK  N1   C5   C4   103.20  3.000
 8VK  C6   C5   C4   110.18  3.000
 8VK  H6   C6   C7   117.24  3.000
 8VK  H6   C6   C5   113.07  3.000
 8VK  C7   C6   C5   129.68  3.000
 8VK  H10  C10  N3   109.52  3.000
 8VK  H10  C10  C9   110.92  3.000
 8VK  N3   C10  C9   104.11  3.000
 8VK  H10  C10  C20  111.18  3.000
 8VK  C9   C10  C20  110.05  3.000
 8VK  N3   C10  C20  110.85  3.000
 8VK  O4   C11  N5   121.40  3.000
 8VK  O4   C11  C12  121.44  3.000
 8VK  N5   C11  C12  117.16  3.000
 8VK  H12  C12  N4   104.80  3.000
 8VK  H12  C12  C13  107.62  3.000
 8VK  N4   C12  C13  114.02  3.000
 8VK  H12  C12  C11  108.45  3.000
 8VK  N4   C12  C11  110.90  3.000
 8VK  C13  C12  C11  110.70  3.000
 8VK  H13  C13  H2A  106.71  3.000
 8VK  H13  C13  C14  109.67  3.000
 8VK  H2A  C13  C14  109.39  3.000
 8VK  H13  C13  C12  108.45  3.000
 8VK  H2A  C13  C12  109.75  3.000
 8VK  C14  C13  C12  112.68  3.000
 8VK  C16  C14  C15  116.76  3.000
 8VK  C16  C14  C13  120.24  3.000
 8VK  C15  C14  C13  123.00  3.000
 8VK  CL   C15  C19  117.57  3.000
 8VK  CL   C15  C14  120.07  3.000
 8VK  C19  C15  C14  122.36  3.000
 8VK  H21  C21  N2   110.64  3.000
 8VK  H21  C21  C8   109.88  3.000
 8VK  N2   C21  C8   104.00  3.000
 8VK  H21  C21  C25  110.43  3.000
 8VK  C8   C21  C25  107.84  3.000
 8VK  N2   C21  C25  113.78  3.000
 8VK  H22  C22  H93  108.17  3.000
 8VK  H22  C22  N2   111.55  3.000
 8VK  H93  C22  N2   111.25  3.000
 8VK  H22  C22  C23  112.12  3.000
 8VK  H93  C22  C23  111.02  3.000
 8VK  N2   C22  C23  102.72  3.000
 8VK  H94  C23  H23  108.46  3.000
 8VK  H94  C23  C8   112.80  3.000
 8VK  H23  C23  C8   110.58  3.000
 8VK  H94  C23  C22  112.32  3.000
 8VK  H23  C23  C22  110.33  3.000
 8VK  C8   C23  C22  102.27  3.000
 8VK  H24  C24  H4A  108.30  3.000
 8VK  H24  C24  C9   112.79  3.000
 8VK  H4A  C24  C9   111.06  3.000
 8VK  H24  C24  C27  112.31  3.000
 8VK  H4A  C24  C27  109.78  3.000
 8VK  C9   C24  C27  102.55  3.000
 8VK  O7   C25  N1   122.62  3.000
 8VK  O7   C25  C21  123.24  3.000
 8VK  N1   C25  C21  113.98  3.000
 8VK  H36  C30  H30  108.14  3.000
 8VK  H36  C30  N5   111.60  3.000
 8VK  H30  C30  N5   111.44  3.000
 8VK  H36  C30  C29  112.49  3.000
 8VK  H30  C30  C29  110.20  3.000
 8VK  N5   C30  C29  102.97  3.000
 8VK  N5   C35  C34  102.41  3.000
 8VK  C34  C35  C31  109.09  3.000
 8VK  N5   C35  C31  109.95  3.000
 8VK  C31  C35  C26  112.15  3.000
 8VK  C34  C35  C26  110.80  3.000
 8VK  N5   C35  C26  111.98  3.000
 8VK  H16  C16  C17  119.65  3.000
 8VK  H16  C16  C14  118.45  3.000
 8VK  C17  C16  C14  121.90  3.000
 8VK  H17  C17  C18  120.30  3.000
 8VK  H17  C17  C16  119.84  3.000
 8VK  C18  C17  C16  119.86  3.000
 8VK  H18  C18  C19  119.59  3.000
 8VK  H18  C18  C17  120.68  3.000
 8VK  C19  C18  C17  119.73  3.000
 8VK  H19  C19  C18  120.37  3.000
 8VK  H19  C19  C15  120.23  3.000
 8VK  C18  C19  C15  119.40  3.000
 8VK  H26  C26  C28  120.80  3.000
 8VK  H26  C26  C35  117.28  3.000
 8VK  C28  C26  C35  121.79  3.000
 8VK  H27  C27  N3   109.34  3.000
 8VK  H27  C27  C28  109.01  3.000
 8VK  N3   C27  C28  111.66  3.000
 8VK  H27  C27  C24  108.38  3.000
 8VK  C28  C27  C24  116.47  3.000
 8VK  N3   C27  C24  101.64  3.000
 8VK  H28  C28  C27  117.49  3.000
 8VK  H28  C28  C26  121.38  3.000
 8VK  C27  C28  C26  121.10  3.000
 8VK  H29  C29  H37  108.06  3.000
 8VK  H29  C29  C34  112.90  3.000
 8VK  H37  C29  C34  110.91  3.000
 8VK  H29  C29  C30  112.05  3.000
 8VK  H37  C29  C30  110.60  3.000
 8VK  C34  C29  C30  102.29  3.000
 8VK  O3   C31  N3   122.56  3.000
 8VK  N3   C31  C35  115.85  3.000
 8VK  O3   C31  C35  121.54  3.000
 8VK  H34  C33  H33  107.38  3.000
 8VK  H34  C33  H35  108.15  3.000
 8VK  H33  C33  H35  108.68  3.000
 8VK  H34  C33  C32  109.14  3.000
 8VK  H33  C33  C32  109.58  3.000
 8VK  H35  C33  C32  113.73  3.000
 8VK  H38  C34  H39  108.05  3.000
 8VK  H38  C34  C29  114.15  3.000
 8VK  H39  C34  C29  109.62  3.000
 8VK  H38  C34  C35  111.79  3.000
 8VK  H39  C34  C35  110.01  3.000
 8VK  C29  C34  C35  103.15  3.000
 8VK  H49  C49  H95  106.26  3.000
 8VK  H49  C49  C50  109.23  3.000
 8VK  H95  C49  C50  109.88  3.000
 8VK  H49  C49  C4   109.36  3.000
 8VK  H95  C49  C4   108.83  3.000
 8VK  C50  C49  C4   113.05  3.000
 8VK  H96  C50  H50  107.48  3.000
 8VK  H96  C50  H97  107.57  3.000
 8VK  H50  C50  H97  107.72  3.000
 8VK  H96  C50  C49  110.90  3.000
 8VK  H50  C50  C49  111.70  3.000
 8VK  H97  C50  C49  111.28  3.000
 8VK  H98  C51  H51  107.99  3.000
 8VK  H98  C51  O1   109.57  3.000
 8VK  H51  C51  O1   109.44  3.000
 8VK  H98  C51  C52  110.99  3.000
 8VK  H51  C51  C52  111.04  3.000
 8VK  O1   C51  C52  107.79  3.000
 8VK  H7   C7   C8   116.47  3.000
 8VK  H7   C7   C6   118.00  3.000
 8VK  C8   C7   C6   125.52  3.000
 8VK  H8   C8   C7   109.03  3.000
 8VK  H8   C8   C23  107.23  3.000
 8VK  C7   C8   C23  116.63  3.000
 8VK  H8   C8   C21  108.77  3.000
 8VK  C7   C8   C21  112.36  3.000
 8VK  C23  C8   C21  102.40  3.000
 8VK  H91  C9   H92  107.36  3.000
 8VK  H91  C9   C24  112.99  3.000
 8VK  H92  C9   C24  110.30  3.000
 8VK  H91  C9   C10  111.52  3.000
 8VK  H92  C9   C10  110.48  3.000
 8VK  C24  C9   C10  104.23  3.000
 8VK  C25  N1   C5   127.30  3.000
 8VK  C25  N1   C2   119.53  3.000
 8VK  C5   N1   C2   113.14  3.000
 8VK  C22  N2   C21  112.10  3.000
 8VK  C22  N2   C20  127.52  3.000
 8VK  C21  N2   C20  120.16  3.000
 8VK  C31  N3   C27  127.00  3.000
 8VK  C27  N3   C10  111.92  3.000
 8VK  C31  N3   C10  121.04  3.000
 8VK  H42  N4   C32  117.23  3.000
 8VK  H42  N4   C12  115.64  3.000
 8VK  C32  N4   C12  126.80  3.000
 8VK  C35  N5   C30  112.76  3.000
 8VK  C35  N5   C11  119.07  3.000
 8VK  C30  N5   C11  128.12  3.000
 8VK  C51  O1   C1   118.12  3.000
 8VK  O6   C20  N2   122.21  3.000
 8VK  N2   C20  C10  116.10  3.000
 8VK  O6   C20  C10  121.56  3.000
 8VK  O5   C32  N4   124.16  3.000
 8VK  N4   C32  C33  114.38  3.000
 8VK  O5   C32  C33  121.41  3.000
 8VK  H53  C52  H52  107.81  3.000
 8VK  H53  C52  H99  108.64  3.000
 8VK  H52  C52  H99  107.81  3.000
 8VK  H53  C52  C51  111.69  3.000
 8VK  H52  C52  C51  109.10  3.000
 8VK  H99  C52  C51  111.63  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
 8VK  CONST_01  C18  C19  C15  C14     0.00   0.0  0
 8VK  CONST_02  C18  C17  C16  C14     0.00   0.0  0
 8VK  CONST_03  C17  C18  C19  C15     0.00   0.0  0
 8VK  CONST_04  C17  C16  C14  C15     0.00   0.0  0
 8VK  CONST_05  C19  C18  C17  C16     0.00   0.0  0
 8VK  CONST_06  C19  C15  C14  C16     0.00   0.0  0
 8VK  CONST_07  C35  C31  N3   C10   180.00   0.0  0
 8VK  CONST_08  C27  N3   C31  C35     0.00   0.0  0
 8VK  CONST_09  C19  C15  C14  C13   180.00   0.0  0
 8VK  CONST_10  C17  C16  C14  C13   180.00   0.0  0
 8VK  CONST_11  CL   C15  C14  C16   180.00   0.0  0
 8VK  CONST_12  CL   C15  C19  C18   180.00   0.0  0
 8VK  CONST_13  C21  N2   C20  C10   180.00   0.0  0
 8VK  CONST_15  O3   C31  N3   C10     0.00   0.0  0
 8VK  CONST_16  O3   C31  N3   C27   180.00   0.0  0
 8VK  CONST_17  H19  C19  C15  C14   180.00   0.0  0
 8VK  CONST_18  H17  C17  C16  C14   180.00   0.0  0
 8VK  CONST_19  H18  C18  C19  C15   180.00   0.0  0
 8VK  CONST_20  H16  C16  C14  C15   180.00   0.0  0
 8VK  CONST_21  C30  N5   C11  C12     0.00   0.0  0
 8VK  CONST_22  C35  N5   C11  C12   180.00   0.0  0
 8VK  CONST_23  O6   C20  N2   C21     0.00   0.0  0
 8VK  CONST_24  O6   C20  N2   C22   180.00   0.0  0
 8VK  CONST_25  O4   C11  N5   C30   180.00   0.0  0
 8VK  CONST_26  O4   C11  N5   C35     0.00   0.0  0
 8VK  CONST_27  O5   C32  N4   C12     0.00   0.0  0
 8VK  CONST_28  C33  C32  N4   C12   180.00   0.0  0
 8VK  CONST_29  H42  N4   C32  C33     0.00   0.0  0
 8VK  Var_01    C27  C24  C9   C10    33.86  30.0  1
 8VK  Var_02    C23  C22  N2   C21    17.80  30.0  1
 8VK  Var_03    C35  C34  C29  C30    40.44  30.0  1
 8VK  Var_04    C29  C30  N5   C35    16.94  30.0  1
 8VK  Var_05    C27  C28  C26  C35     3.38  30.0  1
 8VK  Var_06    N5   C30  C29  C34   -35.06  30.0  1
 8VK  Var_07    N2   C22  C23  C8    -35.56  30.0  1
 8VK  Var_08    C15  C14  C13  C12   -75.58  30.0  3
 8VK  Var_09    H97  C50  C49  C4    -59.36  30.0  3
 8VK  Var_10    C52  C51  O1   C1   -178.98  30.0  3
 8VK  Var_11    O2   C1   O1   C51    -0.99  30.0  1
 8VK  Var_12    H35  C33  C32  N4     15.00  30.0  3
 8VK  Var_13    H99  C52  C51  O1     61.36  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
 8VK  chir_01  C2   C3   N1   C1   positiv
 8VK  chir_02  C4   C49  C5   C3   negativ
 8VK  chir_03  C5   N1   C6   C4   negativ
 8VK  chir_04  C10  N3   C20  C9   positiv
 8VK  chir_05  C12  N4   C13  C11  negativ
 8VK  chir_06  C21  N2   C8   C25  negativ
 8VK  chir_07  C35  C26  C31  C34  negativ
 8VK  chir_08  C27  N3   C24  C28  negativ
 8VK  chir_09  C8   C7   C23  C21  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
 8VK  plan-1  C10  0.020
 8VK  plan-1  C35  0.020
 8VK  plan-1  C27  0.020
 8VK  plan-1  C31  0.020
 8VK  plan-1  N3   0.020
 8VK  plan-1  O3   0.020
 8VK  plan-2  C1   0.020
 8VK  plan-2  C2   0.020
 8VK  plan-2  O1   0.020
 8VK  plan-2  O2   0.020
 8VK  plan-3  C13  0.020
 8VK  plan-3  C14  0.020
 8VK  plan-3  C15  0.020
 8VK  plan-3  C16  0.020
 8VK  plan-3  C17  0.020
 8VK  plan-3  C18  0.020
 8VK  plan-3  C19  0.020
 8VK  plan-3  CL   0.020
 8VK  plan-3  H16  0.020
 8VK  plan-3  H17  0.020
 8VK  plan-3  H18  0.020
 8VK  plan-3  H19  0.020
 8VK  plan-4  C2   0.020
 8VK  plan-4  C5   0.020
 8VK  plan-4  C21  0.020
 8VK  plan-4  C25  0.020
 8VK  plan-4  N1   0.020
 8VK  plan-4  O7   0.020
 8VK  plan-5  C10  0.020
 8VK  plan-5  C21  0.020
 8VK  plan-5  C22  0.020
 8VK  plan-5  N2   0.020
 8VK  plan-5  O6   0.020
 8VK  plan-5  C20  0.020
 8VK  plan-6  C12  0.020
 8VK  plan-6  C33  0.020
 8VK  plan-6  N4   0.020
 8VK  plan-6  O5   0.020
 8VK  plan-6  H42  0.020
 8VK  plan-6  C32  0.020
 8VK  plan-7  C11  0.020
 8VK  plan-7  C12  0.020
 8VK  plan-7  C30  0.020
 8VK  plan-7  C35  0.020
 8VK  plan-7  N5   0.020
 8VK  plan-7  O4   0.020

