# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 15 10:13:34 2020
#   Inital geometry file: a 244 line input string
#   Ligand name: "(4~{R})-3-[(2~{S},3~{S})-3-[2-[4-[2-(dimethylamino)ethyl-methyl-amino]-2,6-dimethyl-phenoxy]ethanoylamino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-~{N}-[(1~{S},2~{R})-2-oxidanyl-2,3-dihydro-1~{H}-inden-1-yl]-1,3-thiazolidine-4-carboxamide"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCN(C)c1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)N[C@@H]4[C@H](O)Cc5ccccc45)c(C)c1
#
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
 8VC  8VC  "(4R)-3-[(2S,3S)-3-[2-[4-[2-(dimethylamino)ethyl-methyl-amino]-2,6-dimethyl-phenoxy]ethanoylamino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide"
  ligand  105  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_8VC
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
 8VC  C10  C  C     0   0.507   -1.6986   0.5227   0.2204
 8VC  C13  C  CH1   0  -0.100    0.5806   0.2452  -0.6467
 8VC  C16  C  CR16  0  -0.316   -0.5143  -2.8742   0.0921
 8VC  C17  C  CR16  0  -0.231   -1.0573  -3.6314   1.1227
 8VC  C18  C  CR16  0  -0.272   -0.5018  -3.5786   2.3936
 8VC  C19  C  CR16  0  -0.243    0.6004  -2.7652   2.6275
 8VC  C20  C  CR16  0  -0.300    1.1370  -2.0085   1.5960
 8VC  C21  C  CH1   0  -0.068    1.2019   1.2296  -1.6564
 8VC  C22  C  C     0   0.532    2.6837   1.4108  -1.3424
 8VC  C25  C  CH2   0  -0.432    2.1367   2.8393   0.6199
 8VC  C27  C  CR5   0  -0.280    4.5609   2.9636   1.4414
 8VC  C28  C  CR15  0  -0.108    4.4291   2.1091   0.1525
 8VC  C02  C  CR6   0   0.072   -5.6315  -1.2404   1.0813
 8VC  C03  C  CR16  0  -0.442   -6.9837  -1.5596   1.0060
 8VC  C04  C  CR6   0   0.416   -7.9693  -0.5846   0.7914
 8VC  C05  C  CR16  0  -0.416   -7.5313   0.7426   0.6404
 8VC  C06  C  CR6   0   0.040   -6.1884   1.0851   0.7088
 8VC  C07  C  CR6   0   0.216   -5.2403   0.0871   0.9309
 8VC  O08  O  O2    0  -0.483   -3.9177   0.4400   1.0481
 8VC  C09  C  CH2   0  -0.270   -3.1537   0.2438  -0.1125
 8VC  O11  O  O     0  -0.470   -1.3495   0.9799   1.2921
 8VC  N12  N  NH1   0  -0.640   -0.8543   0.2263  -0.7866
 8VC  C14  C  CH2   0  -0.548    1.1449  -1.1771  -0.7686
 8VC  C15  C  CR6   0   0.143    0.5874  -2.0540   0.3162
 8VC  O23  O  O     0  -0.480    3.5217   0.9291  -2.0932
 8VC  N24  N  NR5   0  -0.467    3.0259   2.0475  -0.2090
 8VC  S26  S  S2    0   0.059    3.1855   4.1644   1.2501
 8VC  N31  N  NH1   0  -0.640    6.2993   0.5995   0.1144
 8VC  C32  C  CR15  0  -0.139    7.0466  -0.6142   0.2927
 8VC  C33  C  CR15  0   0.008    8.4857  -0.3710   0.7818
 8VC  C34  C  CH2   0  -0.520    9.2134  -1.6583   0.3652
 8VC  C35  C  CR56  0   0.106    8.5027  -2.0523  -0.9005
 8VC  C36  C  CR16  0  -0.338    8.9139  -2.8857  -1.9274
 8VC  C37  C  CR16  0  -0.256    8.0598  -3.0929  -3.0078
 8VC  C38  C  CR16  0  -0.262    6.8154  -2.4735  -3.0573
 8VC  C39  C  CR16  0  -0.331    6.4011  -1.6381  -2.0233
 8VC  C40  C  CR56  0   0.108    7.2561  -1.4386  -0.9544
 8VC  O41  O  OH1   0  -0.670    8.9728   0.7521   0.0846
 8VC  C42  C  CH3   0  -0.630    4.3706   2.1743   2.7334
 8VC  C43  C  CH3   0  -0.642    5.8810   3.7199   1.4672
 8VC  O44  O  OH1   0  -0.663    1.0427   0.7952  -2.9720
 8VC  C45  C  CH3   0  -0.715   -5.7668   2.5198   0.5688
 8VC  N46  N  NT    0  -0.508   -9.3062  -0.9192   0.7629
 8VC  C47  C  CH3   0  -0.544   -9.6812  -2.3138   0.7488
 8VC  C48  C  CH2   0  -0.348  -10.2928   0.0295   0.2964
 8VC  C49  C  CH2   0  -0.274  -10.3164   0.1739  -1.2269
 8VC  N50  N  NT    0  -0.408  -11.2594   1.1847  -1.6649
 8VC  C51  C  CH3   0  -0.529  -10.7616   2.5272  -1.4512
 8VC  C52  C  CH3   0  -0.518  -11.6398   0.9997  -3.0489
 8VC  H1   H  HCH1  0   0.281    0.7856   0.6069   0.3609
 8VC  H2   H  HCR6  0   0.243   -0.9504  -2.9274  -0.8990
 8VC  H3   H  HCR6  0   0.249   -1.9153  -4.2637   0.9335
 8VC  H4   H  HCR6  0   0.252   -0.9236  -4.1701   3.1960
 8VC  H5   H  HCR6  0   0.250    1.0421  -2.7204   3.6149
 8VC  H6   H  HCR6  0   0.252    1.9962  -1.3722   1.7779
 8VC  H7   H  HCH1  0   0.272    0.6752   2.1851  -1.5534
 8VC  H8   H  HCH2  0   0.308    1.3206   3.2740   0.0471
 8VC  H9   H  HCH2  0   0.286    1.7171   2.2569   1.4420
 8VC  H11  H  HCR5  0   0.294    4.9850   2.6115  -0.6467
 8VC  H12  H  HCH3  0   0.245   -4.2230  -2.7121   0.3753
 8VC  H13  H  HCH3  0   0.247   -3.7760  -1.9908   1.9075
 8VC  H14  H  HCH3  0   0.251   -5.0793  -3.1749   1.8348
 8VC  H15  H  HCR6  0   0.257   -7.2583  -2.5987   1.1291
 8VC  H16  H  HCR6  0   0.241   -8.2399   1.5421   0.4715
 8VC  H17  H  HCH2  0   0.260   -3.4715   0.9074  -0.9276
 8VC  H18  H  HCH2  0   0.246   -3.2435  -0.7817  -0.4897
 8VC  H19  H  HNH1  0   0.401   -1.2301  -0.1898  -1.6258
 8VC  H20  H  HCH2  0   0.256    0.9012  -1.5853  -1.7524
 8VC  H21  H  HCH2  0   0.276    2.2332  -1.1456  -0.6900
 8VC  H23  H  HNH1  0   0.402    6.7841   1.3779  -0.3054
 8VC  H24  H  HCR5  0   0.286    6.5291  -1.2218   1.0404
 8VC  H25  H  HCR5  0   0.238    8.5176  -0.2104   1.8643
 8VC  H26  H  HCH2  0   0.262   10.2887  -1.5118   0.2463
 8VC  H27  H  HCH2  0   0.256    9.0781  -2.4254   1.1341
 8VC  H28  H  HCR6  0   0.248    9.8852  -3.3648  -1.9002
 8VC  H29  H  HCR6  0   0.253    8.3704  -3.7362  -3.8214
 8VC  H30  H  HCR6  0   0.253    6.1650  -2.6400  -3.9065
 8VC  H31  H  HCR6  0   0.256    5.4368  -1.1454  -2.0659
 8VC  H32  H  HOH1  0   0.461    9.8128   1.0140   0.4725
 8VC  H33  H  HCH3  0   0.242    5.1871   1.4661   2.8867
 8VC  H34  H  HCH3  0   0.252    4.3679   2.8597   3.5796
 8VC  H35  H  HCH3  0   0.250    3.4381   1.6115   2.7509
 8VC  H36  H  HCH3  0   0.251    6.0115   4.3288   0.5725
 8VC  H37  H  HCH3  0   0.257    5.9333   4.3726   2.3385
 8VC  H38  H  HCH3  0   0.242    6.7179   3.0224   1.5330
 8VC  H39  H  HOH1  0   0.450    1.8825   0.4047  -3.2532
 8VC  H40  H  HCH3  0   0.245   -5.2792   2.8835   1.4743
 8VC  H41  H  HCH3  0   0.241   -5.0609   2.6630  -0.2507
 8VC  H42  H  HCH3  0   0.241   -6.6266   3.1597   0.3767
 8VC  H43  H  HCH3  0   0.239   -9.3374  -2.8296   1.6479
 8VC  H44  H  HCH3  0   0.255  -10.7661  -2.3894   0.7290
 8VC  H45  H  HCH3  0   0.224   -9.2920  -2.8584  -0.1188
 8VC  H46  H  HCH2  0   0.256  -11.2734  -0.3081   0.6341
 8VC  H47  H  HCH2  0   0.242  -10.1336   0.9934   0.7832
 8VC  H48  H  HCH2  0   0.200   -9.2978   0.3709  -1.6030
 8VC  H49  H  HCH2  0   0.238  -10.6187  -0.7876  -1.6506
 8VC  H51  H  HCH3  0   0.193   -9.8637   2.7557  -2.0475
 8VC  H52  H  HCH3  0   0.237  -11.5293   3.2550  -1.7182
 8VC  H53  H  HCH3  0   0.233  -10.5111   2.6926  -0.4034
 8VC  H54  H  HCH3  0   0.233  -12.0800   0.0117  -3.1908
 8VC  H55  H  HCH3  0   0.231  -12.3889   1.7416  -3.3306
 8VC  H56  H  HCH3  0   0.191  -10.7963   1.0970  -3.7500
 8VC  C29  C  C     0   0.581    4.9840   0.6993   0.3545
 8VC  O30  O  O     0  -0.470    4.2878  -0.2178   0.7517
 8VC  C01  C  CH3   0  -0.742   -4.6257  -2.3310   1.3168

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
 8VC  C10  C09  single    1.519  0.020  1.519
 8VC  C10  O11  double    1.216  0.020  1.216
 8VC  C10  N12  single    1.347  0.020  1.347
 8VC  C13  C21  single    1.541  0.020  1.541
 8VC  C13  N12  single    1.442  0.020  1.442
 8VC  C13  C14  single    1.535  0.020  1.535
 8VC  C16  C17  aromatic  1.389  0.020  1.389
 8VC  C16  C15  aromatic  1.392  0.020  1.392
 8VC  C17  C18  aromatic  1.388  0.020  1.388
 8VC  C18  C19  aromatic  1.390  0.020  1.390
 8VC  C19  C20  aromatic  1.387  0.020  1.387
 8VC  C20  C15  aromatic  1.394  0.020  1.394
 8VC  C21  C22  single    1.526  0.020  1.526
 8VC  C21  O44  single    1.395  0.020  1.395
 8VC  C22  O23  double    1.224  0.020  1.224
 8VC  C22  N24  single    1.344  0.020  1.344
 8VC  C25  S26  single    1.804  0.020  1.804
 8VC  C27  C28  single    1.552  0.020  1.552
 8VC  C27  S26  single    1.836  0.020  1.836
 8VC  C27  C42  single    1.526  0.020  1.526
 8VC  C27  C43  single    1.522  0.020  1.522
 8VC  C28  N24  single    1.450  0.020  1.450
 8VC  C28  C29  single    1.528  0.020  1.528
 8VC  C01  C02  single    1.502  0.020  1.502
 8VC  C02  C03  aromatic  1.391  0.020  1.391
 8VC  C02  C07  aromatic  1.392  0.020  1.392
 8VC  C03  C04  aromatic  1.403  0.020  1.403
 8VC  C04  C05  aromatic  1.406  0.020  1.406
 8VC  C04  N46  single    1.378  0.020  1.378
 8VC  C05  C06  aromatic  1.388  0.020  1.388
 8VC  C06  C07  aromatic  1.394  0.020  1.394
 8VC  C06  C45  single    1.502  0.020  1.502
 8VC  C07  O08  single    1.374  0.020  1.374
 8VC  O08  C09  single    1.403  0.020  1.403
 8VC  C14  C15  single    1.502  0.020  1.502
 8VC  C29  O30  double    1.218  0.020  1.218
 8VC  C29  N31  single    1.341  0.020  1.341
 8VC  N31  C32  single    1.436  0.020  1.436
 8VC  C32  C33  single    1.539  0.020  1.539
 8VC  C32  C40  single    1.510  0.020  1.510
 8VC  C33  C34  single    1.536  0.020  1.536
 8VC  C33  O41  single    1.409  0.020  1.409
 8VC  C34  C35  single    1.504  0.020  1.504
 8VC  C35  C36  aromatic  1.385  0.020  1.385
 8VC  C35  C40  aromatic  1.391  0.020  1.391
 8VC  C36  C37  aromatic  1.393  0.020  1.393
 8VC  C37  C38  aromatic  1.391  0.020  1.391
 8VC  C38  C39  aromatic  1.392  0.020  1.392
 8VC  C39  C40  aromatic  1.383  0.020  1.383
 8VC  N46  C47  single    1.444  0.020  1.444
 8VC  N46  C48  single    1.446  0.020  1.446
 8VC  C48  C49  single    1.530  0.020  1.530
 8VC  C49  N50  single    1.450  0.020  1.450
 8VC  N50  C51  single    1.448  0.020  1.448
 8VC  N50  C52  single    1.447  0.020  1.447
 8VC  C13  H1   single    0.970  0.020  1.090
 8VC  C16  H2   single    0.930  0.020  1.080
 8VC  C17  H3   single    0.930  0.020  1.080
 8VC  C18  H4   single    0.930  0.020  1.080
 8VC  C19  H5   single    0.930  0.020  1.080
 8VC  C20  H6   single    0.930  0.020  1.080
 8VC  C21  H7   single    0.970  0.020  1.090
 8VC  C25  H8   single    0.970  0.020  1.090
 8VC  C25  H9   single    0.970  0.020  1.090
 8VC  C28  H11  single    0.970  0.020  1.090
 8VC  C01  H12  single    0.970  0.020  1.090
 8VC  C01  H13  single    0.970  0.020  1.090
 8VC  C01  H14  single    0.970  0.020  1.090
 8VC  C03  H15  single    0.930  0.020  1.080
 8VC  C05  H16  single    0.930  0.020  1.080
 8VC  C09  H17  single    0.970  0.020  1.090
 8VC  C09  H18  single    0.970  0.020  1.090
 8VC  N12  H19  single    0.860  0.020  1.020
 8VC  C14  H20  single    0.970  0.020  1.090
 8VC  C14  H21  single    0.970  0.020  1.090
 8VC  N31  H23  single    0.860  0.020  1.020
 8VC  C32  H24  single    0.970  0.020  1.090
 8VC  C33  H25  single    0.970  0.020  1.090
 8VC  C34  H26  single    0.970  0.020  1.090
 8VC  C34  H27  single    0.970  0.020  1.090
 8VC  C36  H28  single    0.930  0.020  1.080
 8VC  C37  H29  single    0.930  0.020  1.080
 8VC  C38  H30  single    0.930  0.020  1.080
 8VC  C39  H31  single    0.930  0.020  1.080
 8VC  O41  H32  single    0.850  0.020  0.980
 8VC  C42  H33  single    0.970  0.020  1.090
 8VC  C42  H34  single    0.970  0.020  1.090
 8VC  C42  H35  single    0.970  0.020  1.090
 8VC  C43  H36  single    0.970  0.020  1.090
 8VC  C43  H37  single    0.970  0.020  1.090
 8VC  C43  H38  single    0.970  0.020  1.090
 8VC  O44  H39  single    0.850  0.020  0.980
 8VC  C45  H40  single    0.970  0.020  1.090
 8VC  C45  H41  single    0.970  0.020  1.090
 8VC  C45  H42  single    0.970  0.020  1.090
 8VC  C47  H43  single    0.970  0.020  1.090
 8VC  C47  H44  single    0.970  0.020  1.090
 8VC  C47  H45  single    0.970  0.020  1.090
 8VC  C48  H46  single    0.970  0.020  1.090
 8VC  C48  H47  single    0.970  0.020  1.090
 8VC  C49  H48  single    0.970  0.020  1.090
 8VC  C49  H49  single    0.970  0.020  1.090
 8VC  C51  H51  single    0.970  0.020  1.090
 8VC  C51  H52  single    0.970  0.020  1.090
 8VC  C51  H53  single    0.970  0.020  1.090
 8VC  C52  H54  single    0.970  0.020  1.090
 8VC  C52  H55  single    0.970  0.020  1.090
 8VC  C52  H56  single    0.970  0.020  1.090
 8VC  C25  N24  single    1.451  0.020  1.451

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
 8VC  N12  C10  O11  124.16  3.000
 8VC  N12  C10  C09  113.35  3.000
 8VC  O11  C10  C09  122.50  3.000
 8VC  H1   C13  C14  108.17  3.000
 8VC  H1   C13  N12  106.33  3.000
 8VC  C14  C13  N12  110.25  3.000
 8VC  H1   C13  C21  108.53  3.000
 8VC  C14  C13  C21  113.06  3.000
 8VC  N12  C13  C21  110.25  3.000
 8VC  H2   C16  C15  119.65  3.000
 8VC  H2   C16  C17  119.61  3.000
 8VC  C15  C16  C17  120.74  3.000
 8VC  H3   C17  C18  119.96  3.000
 8VC  H3   C17  C16  119.90  3.000
 8VC  C18  C17  C16  120.14  3.000
 8VC  H4   C18  C19  120.27  3.000
 8VC  H4   C18  C17  120.14  3.000
 8VC  C19  C18  C17  119.59  3.000
 8VC  H5   C19  C20  119.86  3.000
 8VC  H5   C19  C18  120.08  3.000
 8VC  C20  C19  C18  120.06  3.000
 8VC  H6   C20  C15  119.06  3.000
 8VC  H6   C20  C19  120.11  3.000
 8VC  C15  C20  C19  120.83  3.000
 8VC  H7   C21  O44  107.78  3.000
 8VC  H7   C21  C22  110.12  3.000
 8VC  O44  C21  C22  110.00  3.000
 8VC  H7   C21  C13  107.56  3.000
 8VC  O44  C21  C13  111.90  3.000
 8VC  C22  C21  C13  109.43  3.000
 8VC  N24  C22  O23  121.96  3.000
 8VC  N24  C22  C21  118.49  3.000
 8VC  O23  C22  C21  119.48  3.000
 8VC  H9   C25  H8   108.75  3.000
 8VC  H9   C25  S26  110.63  3.000
 8VC  H8   C25  S26  109.07  3.000
 8VC  H9   C25  N24  112.01  3.000
 8VC  H8   C25  N24  112.15  3.000
 8VC  S26  C25  N24  104.14  3.000
 8VC  C43  C27  C42  110.54  3.000
 8VC  C43  C27  S26  109.07  3.000
 8VC  C42  C27  S26  109.46  3.000
 8VC  C43  C27  C28  111.19  3.000
 8VC  C42  C27  C28  114.06  3.000
 8VC  S26  C27  C28  102.12  3.000
 8VC  H11  C28  C29  109.58  3.000
 8VC  H11  C28  N24  109.18  3.000
 8VC  C29  C28  N24  110.18  3.000
 8VC  H11  C28  C27  108.08  3.000
 8VC  C29  C28  C27  111.55  3.000
 8VC  N24  C28  C27  108.21  3.000
 8VC  C07  C02  C03  119.08  3.000
 8VC  C07  C02  C01  121.40  3.000
 8VC  C03  C02  C01  119.51  3.000
 8VC  H15  C03  C04  120.44  3.000
 8VC  H15  C03  C02  117.45  3.000
 8VC  C04  C03  C02  122.11  3.000
 8VC  N46  C04  C05  121.94  3.000
 8VC  N46  C04  C03  121.06  3.000
 8VC  C05  C04  C03  116.98  3.000
 8VC  H16  C05  C06  117.35  3.000
 8VC  H16  C05  C04  120.70  3.000
 8VC  C06  C05  C04  121.96  3.000
 8VC  C45  C06  C07  120.51  3.000
 8VC  C45  C06  C05  120.19  3.000
 8VC  C07  C06  C05  119.29  3.000
 8VC  O08  C07  C06  118.97  3.000
 8VC  O08  C07  C02  120.42  3.000
 8VC  C06  C07  C02  120.57  3.000
 8VC  C09  O08  C07  114.69  3.000
 8VC  H18  C09  H17  106.63  3.000
 8VC  H18  C09  O08  111.76  3.000
 8VC  H17  C09  O08  111.83  3.000
 8VC  H18  C09  C10  109.01  3.000
 8VC  H17  C09  C10  109.21  3.000
 8VC  O08  C09  C10  108.35  3.000
 8VC  H19  N12  C13  117.17  3.000
 8VC  H19  N12  C10  118.61  3.000
 8VC  C13  N12  C10  123.25  3.000
 8VC  H21  C14  H20  107.34  3.000
 8VC  H21  C14  C15  109.56  3.000
 8VC  H20  C14  C15  110.44  3.000
 8VC  H21  C14  C13  109.52  3.000
 8VC  H20  C14  C13  109.61  3.000
 8VC  C15  C14  C13  110.31  3.000
 8VC  C14  C15  C20  119.85  3.000
 8VC  C14  C15  C16  121.44  3.000
 8VC  C20  C15  C16  118.64  3.000
 8VC  C28  N24  C25  115.30  3.000
 8VC  C25  N24  C22  125.75  3.000
 8VC  C28  N24  C22  118.46  3.000
 8VC  C27  S26  C25   89.52  3.000
 8VC  H23  N31  C32  116.98  3.000
 8VC  H23  N31  C29  119.25  3.000
 8VC  C32  N31  C29  123.44  3.000
 8VC  H24  C32  C40  109.09  3.000
 8VC  H24  C32  C33  108.23  3.000
 8VC  C40  C32  C33  102.65  3.000
 8VC  H24  C32  N31  107.95  3.000
 8VC  C40  C32  N31  115.54  3.000
 8VC  C33  C32  N31  113.10  3.000
 8VC  H25  C33  O41  111.23  3.000
 8VC  H25  C33  C34  112.16  3.000
 8VC  O41  C33  C34  111.72  3.000
 8VC  H25  C33  C32  111.39  3.000
 8VC  O41  C33  C32  106.97  3.000
 8VC  C34  C33  C32  102.96  3.000
 8VC  H27  C34  H26  106.99  3.000
 8VC  H27  C34  C35  110.44  3.000
 8VC  H26  C34  C35  114.14  3.000
 8VC  H27  C34  C33  109.77  3.000
 8VC  H26  C34  C33  112.56  3.000
 8VC  C35  C34  C33  102.94  3.000
 8VC  C40  C35  C36  120.20  3.000
 8VC  C40  C35  C34  109.91  3.000
 8VC  C36  C35  C34  129.89  3.000
 8VC  H28  C36  C37  120.23  3.000
 8VC  H28  C36  C35  120.91  3.000
 8VC  C37  C36  C35  118.86  3.000
 8VC  H29  C37  C38  119.64  3.000
 8VC  H29  C37  C36  119.70  3.000
 8VC  C38  C37  C36  120.66  3.000
 8VC  H30  C38  C39  119.74  3.000
 8VC  H30  C38  C37  119.79  3.000
 8VC  C39  C38  C37  120.47  3.000
 8VC  H31  C39  C40  120.98  3.000
 8VC  H31  C39  C38  120.56  3.000
 8VC  C40  C39  C38  118.45  3.000
 8VC  C39  C40  C35  121.36  3.000
 8VC  C39  C40  C32  129.15  3.000
 8VC  C35  C40  C32  109.48  3.000
 8VC  H32  O41  C33  108.64  3.000
 8VC  H35  C42  H34  108.09  3.000
 8VC  H35  C42  H33  107.63  3.000
 8VC  H34  C42  H33  107.52  3.000
 8VC  H35  C42  C27  112.81  3.000
 8VC  H34  C42  C27  109.43  3.000
 8VC  H33  C42  C27  111.17  3.000
 8VC  H38  C43  H37  107.32  3.000
 8VC  H38  C43  H36  108.34  3.000
 8VC  H37  C43  H36  108.41  3.000
 8VC  H38  C43  C27  110.41  3.000
 8VC  H37  C43  C27  110.66  3.000
 8VC  H36  C43  C27  111.57  3.000
 8VC  H39  O44  C21  107.51  3.000
 8VC  H42  C45  H41  107.53  3.000
 8VC  H42  C45  H40  107.67  3.000
 8VC  H41  C45  H40  106.89  3.000
 8VC  H42  C45  C06  110.86  3.000
 8VC  H41  C45  C06  112.15  3.000
 8VC  H40  C45  C06  111.51  3.000
 8VC  C48  N46  C47  116.95  3.000
 8VC  C48  N46  C04  120.61  3.000
 8VC  C47  N46  C04  119.11  3.000
 8VC  H45  C47  H44  107.78  3.000
 8VC  H45  C47  H43  107.77  3.000
 8VC  H44  C47  H43  107.23  3.000
 8VC  H45  C47  N46  113.29  3.000
 8VC  H44  C47  N46  109.05  3.000
 8VC  H43  C47  N46  111.49  3.000
 8VC  H47  C48  H46  105.44  3.000
 8VC  H47  C48  C49  111.28  3.000
 8VC  H46  C48  C49  108.88  3.000
 8VC  H47  C48  N46  109.63  3.000
 8VC  H46  C48  N46  108.09  3.000
 8VC  C49  C48  N46  113.18  3.000
 8VC  H49  C49  H48  106.26  3.000
 8VC  H49  C49  N50  108.43  3.000
 8VC  H48  C49  N50  111.89  3.000
 8VC  H49  C49  C48  107.88  3.000
 8VC  H48  C49  C48  109.99  3.000
 8VC  N50  C49  C48  112.12  3.000
 8VC  C52  N50  C51  110.49  3.000
 8VC  C52  N50  C49  111.76  3.000
 8VC  C51  N50  C49  112.22  3.000
 8VC  H53  C51  H52  107.20  3.000
 8VC  H53  C51  H51  107.55  3.000
 8VC  H52  C51  H51  107.62  3.000
 8VC  H53  C51  N50  111.20  3.000
 8VC  H52  C51  N50  109.91  3.000
 8VC  H51  C51  N50  113.12  3.000
 8VC  H56  C52  H55  107.54  3.000
 8VC  H56  C52  H54  107.84  3.000
 8VC  H55  C52  H54  107.77  3.000
 8VC  H56  C52  N50  113.34  3.000
 8VC  H55  C52  N50  109.90  3.000
 8VC  H54  C52  N50  110.26  3.000
 8VC  N31  C29  O30  124.27  3.000
 8VC  N31  C29  C28  113.65  3.000
 8VC  O30  C29  C28  122.01  3.000
 8VC  H14  C01  H13  108.00  3.000
 8VC  H14  C01  H12  107.04  3.000
 8VC  H13  C01  H12  106.78  3.000
 8VC  H14  C01  C02  110.99  3.000
 8VC  H13  C01  C02  112.37  3.000
 8VC  H12  C01  C02  111.40  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
 8VC  CONST_01  C19  C18  C17  C16     0.00   0.0  0
 8VC  CONST_02  C19  C20  C15  C16     0.00   0.0  0
 8VC  CONST_03  C20  C15  C16  C17     0.00   0.0  0
 8VC  CONST_04  C20  C19  C18  C17     0.00   0.0  0
 8VC  CONST_05  C15  C16  C17  C18     0.00   0.0  0
 8VC  CONST_06  C15  C20  C19  C18     0.00   0.0  0
 8VC  CONST_07  C05  C04  C03  C02     0.00   0.0  0
 8VC  CONST_08  C05  C06  C07  C02     0.00   0.0  0
 8VC  CONST_09  C06  C07  C02  C03     0.00   0.0  0
 8VC  CONST_10  C06  C05  C04  C03     0.00   0.0  0
 8VC  CONST_11  C07  C02  C03  C04     0.00   0.0  0
 8VC  CONST_12  C07  C06  C05  C04     0.00   0.0  0
 8VC  CONST_13  C38  C37  C36  C35     0.00   0.0  0
 8VC  CONST_14  C38  C39  C40  C35     0.00   0.0  0
 8VC  CONST_15  C39  C40  C35  C36     0.00   0.0  0
 8VC  CONST_16  C39  C38  C37  C36     0.00   0.0  0
 8VC  CONST_17  C40  C35  C36  C37     0.00   0.0  0
 8VC  CONST_18  C40  C39  C38  C37     0.00   0.0  0
 8VC  CONST_19  C14  C15  C16  C17   180.00   0.0  0
 8VC  CONST_20  C14  C15  C20  C19   180.00   0.0  0
 8VC  CONST_21  C04  C03  C02  C01   180.00   0.0  0
 8VC  CONST_22  C06  C07  C02  C01   180.00   0.0  0
 8VC  CONST_23  N46  C04  C03  C02   180.00   0.0  0
 8VC  CONST_24  C45  C06  C07  C02   180.00   0.0  0
 8VC  CONST_25  O08  C07  C02  C03   180.00   0.0  0
 8VC  CONST_26  C45  C06  C05  C04   180.00   0.0  0
 8VC  CONST_27  O08  C07  C06  C05   180.00   0.0  0
 8VC  CONST_28  N46  C04  C05  C06   180.00   0.0  0
 8VC  CONST_29  H4   C18  C17  C16   180.00   0.0  0
 8VC  CONST_30  H6   C20  C15  C16   180.00   0.0  0
 8VC  CONST_31  H5   C19  C18  C17   180.00   0.0  0
 8VC  CONST_32  H2   C16  C17  C18   180.00   0.0  0
 8VC  CONST_33  H3   C17  C18  C19   180.00   0.0  0
 8VC  CONST_34  H16  C05  C04  C03   180.00   0.0  0
 8VC  CONST_35  H15  C03  C04  C05   180.00   0.0  0
 8VC  CONST_36  H31  C39  C40  C32     0.00   0.0  0
 8VC  CONST_37  H28  C36  C35  C34     0.00   0.0  0
 8VC  CONST_38  H29  C37  C36  C35   180.00   0.0  0
 8VC  CONST_39  H30  C38  C37  C36   180.00   0.0  0
 8VC  CONST_40  C28  N24  C22  C21   180.00   0.0  0
 8VC  CONST_41  C25  N24  C22  C21     0.00   0.0  0
 8VC  CONST_42  O23  C22  N24  C25   180.00   0.0  0
 8VC  CONST_43  O23  C22  N24  C28     0.00   0.0  0
 8VC  CONST_44  C32  N31  C29  C28   180.00   0.0  0
 8VC  CONST_45  C47  N46  C04  C03     0.00   0.0  0
 8VC  CONST_46  C48  N46  C04  C03   180.00   0.0  0
 8VC  CONST_47  C47  N46  C04  C05   180.00   0.0  0
 8VC  CONST_48  C48  N46  C04  C05     0.00   0.0  0
 8VC  CONST_49  C32  N31  C29  O30     0.00   0.0  0
 8VC  CONST_50  H23  N31  C29  C28     0.00   0.0  0
 8VC  CONST_51  C09  C10  N12  C13   180.00   0.0  0
 8VC  CONST_52  O11  C10  N12  C13     0.00   0.0  0
 8VC  CONST_53  H19  N12  C10  C09     0.00   0.0  0
 8VC  Var_01    C28  C27  S26  C25    40.61  30.0  1
 8VC  Var_02    N24  C25  S26  C27   -38.91  30.0  1
 8VC  Var_03    S26  C25  N24  C28    26.40  30.0  1
 8VC  Var_04    C36  C35  C34  C33   159.91  30.0  1
 8VC  Var_05    C16  C15  C14  C13    96.23  30.0  2
 8VC  Var_06    H33  C42  C27  C28    67.61  30.0  3
 8VC  Var_07    H36  C43  C27  C28    55.05  30.0  3
 8VC  Var_08    H12  C01  C02  C03    93.66  30.0  2
 8VC  Var_09    H40  C45  C06  C05   117.51  30.0  2
 8VC  Var_10    C49  C48  N46  C04    76.27  30.0  3
 8VC  Var_11    H43  C47  N46  C04    61.66  30.0  3
 8VC  Var_12    H17  C09  O08  C07    66.07  30.0  3
 8VC  Var_13    O11  C10  C09  O08    -7.31  30.0  1
 8VC  Var_14    N50  C49  C48  N46  -176.72  30.0  3
 8VC  Var_15    C51  N50  C49  C48    76.02  30.0  3
 8VC  Var_16    H51  C51  N50  C49    64.21  30.0  3
 8VC  Var_17    H54  C52  N50  C49    58.29  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 8VC  chir_01  C13  C21  N12  C14  negativ
 8VC  chir_02  C21  O44  C13  C22  negativ
 8VC  chir_03  C28  N24  C27  C29  negativ
 8VC  chir_04  C32  N31  C33  C40  positiv
 8VC  chir_05  C33  O41  C34  C32  positiv

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
 8VC  plan-1  C16  0.020
 8VC  plan-1  C17  0.020
 8VC  plan-1  C18  0.020
 8VC  plan-1  C19  0.020
 8VC  plan-1  C20  0.020
 8VC  plan-1  C14  0.020
 8VC  plan-1  C15  0.020
 8VC  plan-1  H2   0.020
 8VC  plan-1  H3   0.020
 8VC  plan-1  H4   0.020
 8VC  plan-1  H5   0.020
 8VC  plan-1  H6   0.020
 8VC  plan-2  C32  0.020
 8VC  plan-2  C34  0.020
 8VC  plan-2  C35  0.020
 8VC  plan-2  C36  0.020
 8VC  plan-2  C37  0.020
 8VC  plan-2  C38  0.020
 8VC  plan-2  C39  0.020
 8VC  plan-2  C40  0.020
 8VC  plan-2  H28  0.020
 8VC  plan-2  H29  0.020
 8VC  plan-2  H30  0.020
 8VC  plan-2  H31  0.020
 8VC  plan-3  C02  0.020
 8VC  plan-3  C03  0.020
 8VC  plan-3  C04  0.020
 8VC  plan-3  C05  0.020
 8VC  plan-3  C06  0.020
 8VC  plan-3  C07  0.020
 8VC  plan-3  O08  0.020
 8VC  plan-3  C45  0.020
 8VC  plan-3  N46  0.020
 8VC  plan-3  H15  0.020
 8VC  plan-3  H16  0.020
 8VC  plan-3  C01  0.020
 8VC  plan-4  C10  0.020
 8VC  plan-4  C13  0.020
 8VC  plan-4  C09  0.020
 8VC  plan-4  O11  0.020
 8VC  plan-4  N12  0.020
 8VC  plan-4  H19  0.020
 8VC  plan-5  C21  0.020
 8VC  plan-5  C22  0.020
 8VC  plan-5  C25  0.020
 8VC  plan-5  C28  0.020
 8VC  plan-5  O23  0.020
 8VC  plan-5  N24  0.020
 8VC  plan-6  C28  0.020
 8VC  plan-6  N31  0.020
 8VC  plan-6  C32  0.020
 8VC  plan-6  H23  0.020
 8VC  plan-6  C29  0.020
 8VC  plan-6  O30  0.020
 8VC  plan-7  C04  0.020
 8VC  plan-7  N46  0.020
 8VC  plan-7  C47  0.020
 8VC  plan-7  C48  0.020

