# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 15 04:40:48 2020
#   Inital geometry file: a 238 line input string
#   Ligand name: "(4~{R})-3-[(2~{S},3~{S})-3-[2-[4-[2-azanylethyl(ethyl)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: CCN(CCN)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
 8VF  8VF  "(4R)-3-[(2S,3S)-3-[2-[4-[2-azanylethyl(ethyl)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  102  51  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8VF
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
 8VF  C1   C  CR16  0  -0.297  -5.3332   2.6162  -0.9080
 8VF  C2   C  CR16  0  -0.262  -5.4030   3.3459  -2.0895
 8VF  C3   C  CR16  0  -0.255  -6.5786   3.3733  -2.8337
 8VF  C4   C  CR16  0  -0.323  -7.7036   2.6757  -2.4071
 8VF  C5   C  CR56  0   0.078  -7.6339   1.9472  -1.2294
 8VF  C6   C  CR56  0   0.140  -6.4564   1.9222  -0.4867
 8VF  C7   C  CH2   0  -0.534  -8.6927   1.1158  -0.5657
 8VF  C8   C  CR15  0   0.036  -8.1575   0.9985   0.8723
 8VF  C9   C  CR15  0  -0.221  -6.6237   1.0493   0.7332
 8VF  O10  O  OH1   0  -0.661  -8.5520  -0.1468   1.5753
 8VF  N11  N  NH1   0  -0.621  -6.0848  -0.2804   0.5224
 8VF  C12  C  C     0   0.593  -4.7849  -0.5602   0.6668
 8VF  C13  C  CH2   0  -0.427  -2.2504  -3.1196   0.6831
 8VF  N14  N  NT    0  -0.472  -3.0992  -2.1863  -0.0359
 8VF  C15  C  CH1   0  -0.097  -4.4460  -2.0391   0.4816
 8VF  C16  C  CT    0  -0.284  -4.5326  -2.8133   1.8213
 8VF  S17  S  S2    0   0.055  -3.4080  -4.2293   1.5116
 8VF  O18  O  O     0  -0.473  -3.9426   0.2628   0.9820
 8VF  C19  C  CH3   0  -0.628  -4.0426  -2.0258   3.0325
 8VF  C20  C  CH3   0  -0.643  -5.9405  -3.3363   2.0657
 8VF  C22  C  CH1   0  -0.071  -1.3486  -1.6242  -1.6797
 8VF  O23  O  O     0  -0.473  -3.6451  -1.0344  -1.8866
 8VF  C24  C  CH1   0  -0.098  -0.5351  -0.6650  -0.7889
 8VF  N25  N  NH1   0  -0.640   0.8738  -0.7987  -1.0736
 8VF  O26  O  OH1   0  -0.661  -1.2704  -1.2817  -3.0293
 8VF  C27  C  CH2   0  -0.556  -0.9695   0.8011  -0.9356
 8VF  C28  C  CR6   0   0.142  -0.1959   1.6760   0.0088
 8VF  C29  C  CR16  0  -0.301  -0.5813   1.7745   1.3440
 8VF  C30  C  CR16  0  -0.240   0.1599   2.5271   2.2437
 8VF  C31  C  CR16  0  -0.267   1.3033   3.1931   1.8202
 8VF  C32  C  CR16  0  -0.240   1.6937   3.1064   0.4909
 8VF  C33  C  CR16  0  -0.322   0.9468   2.3539  -0.4067
 8VF  C34  C  C     0   0.510   1.7977  -1.0549  -0.1249
 8VF  C35  C  CH2   0  -0.278   3.2186  -0.8002  -0.5941
 8VF  O36  O  O     0  -0.466   1.5358  -1.4290   1.0015
 8VF  O37  O  O2    0  -0.481   4.1133  -1.2971   0.3654
 8VF  C38  C  CR6   0   0.215   5.3863  -0.7862   0.2719
 8VF  C39  C  CR6   0   0.437   8.0042   0.2410   0.1312
 8VF  C40  C  CR16  0  -0.442   7.0122   0.8580   0.9134
 8VF  C41  C  CR6   0   0.051   5.7169   0.3608   0.9894
 8VF  C42  C  CR6   0   0.049   6.3414  -1.4359  -0.5047
 8VF  C43  C  CR16  0  -0.442   7.6302  -0.9213  -0.5657
 8VF  C44  C  CH3   0  -0.720   4.7055   1.0322   1.8738
 8VF  C45  C  CH3   0  -0.722   5.9899  -2.6821  -1.2654
 8VF  N46  N  NT    0  -0.516   9.2789   0.7456   0.0521
 8VF  C47  C  CH2   0  -0.337   9.6551   1.9777   0.7132
 8VF  C48  C  CH3   0  -0.659  10.0885   1.7874   2.1618
 8VF  C49  C  CH2   0  -0.336  10.3362   0.0262  -0.6207
 8VF  C50  C  CH2   0  -0.283  10.4163   0.3291  -2.1143
 8VF  N51  N  NH2   0  -0.801  11.5021  -0.4273  -2.7164
 8VF  H1   H  HCR6  0   0.248  -4.4201   2.5937  -0.3286
 8VF  H2   H  HCR6  0   0.252  -4.5388   3.9009  -2.4317
 8VF  H3   H  HCR6  0   0.254  -6.6195   3.9489  -3.7498
 8VF  H4   H  HCR6  0   0.248  -8.6179   2.7072  -2.9872
 8VF  H5   H  HCH2  0   0.262  -9.6856   1.5672  -0.6027
 8VF  H6   H  HCH2  0   0.256  -8.7699   0.1300  -1.0371
 8VF  H7   H  HCR5  0   0.243  -8.4489   1.9128   1.4062
 8VF  H8   H  HCR5  0   0.275  -6.1550   1.4745   1.6224
 8VF  H9   H  HOH1  0   0.459  -9.5119  -0.1462   1.6434
 8VF  H10  H  HNH1  0   0.401  -6.7122  -1.0120   0.2273
 8VF  H11  H  HCH2  0   0.307  -1.6271  -3.7057   0.0113
 8VF  H12  H  HCH2  0   0.285  -1.6071  -2.6170   1.4079
 8VF  H13  H  HCH1  0   0.291  -5.1542  -2.4941  -0.2201
 8VF  H14  H  HCH3  0   0.242  -4.7218  -1.2038   3.2648
 8VF  H15  H  HCH3  0   0.249  -4.0152  -2.6818   3.9017
 8VF  H16  H  HCH3  0   0.250  -3.0468  -1.6061   2.8939
 8VF  H17  H  HCH3  0   0.250  -6.3007  -3.9303   1.2256
 8VF  H18  H  HCH3  0   0.256  -5.9700  -3.9558   2.9620
 8VF  H19  H  HCH3  0   0.244  -6.6326  -2.5058   2.2216
 8VF  H20  H  HCH1  0   0.273  -0.9198  -2.6250  -1.5663
 8VF  H21  H  HCH1  0   0.279  -0.6693  -0.9641   0.2519
 8VF  H22  H  HNH1  0   0.399   1.1913  -0.4655  -1.9722
 8VF  H23  H  HOH1  0   0.449  -2.0435  -0.7384  -3.2357
 8VF  H24  H  HCH2  0   0.254  -0.8133   1.1288  -1.9667
 8VF  H25  H  HCH2  0   0.286  -2.0373   0.8874  -0.7255
 8VF  H26  H  HCR6  0   0.253  -1.4744   1.2565   1.6750
 8VF  H27  H  HCR6  0   0.251  -0.1551   2.5947   3.2773
 8VF  H28  H  HCR6  0   0.250   1.8842   3.7791   2.5207
 8VF  H29  H  HCR6  0   0.254   2.5807   3.6257   0.1504
 8VF  H30  H  HCR6  0   0.246   1.2545   2.2988  -1.4447
 8VF  H31  H  HCH2  0   0.256   3.3789  -1.2604  -1.5779
 8VF  H32  H  HCH2  0   0.249   3.3338   0.2828  -0.7342
 8VF  H33  H  HCR6  0   0.251   7.2383   1.7430   1.4925
 8VF  H34  H  HCR6  0   0.252   8.3442  -1.4418  -1.1897
 8VF  H35  H  HCH3  0   0.244   4.4082   0.3844   2.7002
 8VF  H36  H  HCH3  0   0.240   5.1148   1.9463   2.3015
 8VF  H37  H  HCH3  0   0.249   3.7903   1.3029   1.3456
 8VF  H38  H  HCH3  0   0.241   5.2721  -2.4824  -2.0632
 8VF  H39  H  HCH3  0   0.246   6.8733  -3.1198  -1.7275
 8VF  H40  H  HCH3  0   0.245   5.5423  -3.4362  -0.6171
 8VF  H41  H  HCH2  0   0.253  10.4746   2.4208   0.1436
 8VF  H42  H  HCH2  0   0.242   8.8387   2.6994   0.6509
 8VF  H43  H  HCH3  0   0.226  10.9405   1.1085   2.2277
 8VF  H44  H  HCH3  0   0.228  10.3868   2.7399   2.6013
 8VF  H45  H  HCH3  0   0.227   9.2841   1.3745   2.7716
 8VF  H46  H  HCH2  0   0.251  11.2844   0.3008  -0.1496
 8VF  H47  H  HCH2  0   0.239  10.2338  -1.0505  -0.4657
 8VF  H48  H  HCH2  0   0.222   9.4812   0.0320  -2.5953
 8VF  H49  H  HCH2  0   0.199  10.5012   1.4170  -2.2466
 8VF  H50  H  HNH2  0   0.351  11.4959  -0.2886  -3.7183
 8VF  H51  H  HNH2  0   0.341  12.3889  -0.0579  -2.3962
 8VF  C21  C  C     0   0.527  -2.8024  -1.6149  -1.2179

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
 8VF  C48  C47  single    1.524  0.020  1.524
 8VF  C47  N46  single    1.448  0.020  1.448
 8VF  C49  N46  single    1.445  0.020  1.445
 8VF  C49  C50  single    1.526  0.020  1.526
 8VF  N46  C39  single    1.373  0.020  1.373
 8VF  N51  C50  single    1.454  0.020  1.454
 8VF  C43  C39  aromatic  1.406  0.020  1.406
 8VF  C43  C42  aromatic  1.389  0.020  1.389
 8VF  C39  C40  aromatic  1.406  0.020  1.406
 8VF  C45  C42  single    1.502  0.020  1.502
 8VF  C42  C38  aromatic  1.392  0.020  1.392
 8VF  C40  C41  aromatic  1.389  0.020  1.389
 8VF  C38  C41  aromatic  1.393  0.020  1.393
 8VF  C38  O37  single    1.375  0.020  1.375
 8VF  C30  C29  aromatic  1.388  0.020  1.388
 8VF  C30  C31  aromatic  1.389  0.020  1.389
 8VF  C41  C44  single    1.502  0.020  1.502
 8VF  C29  C28  aromatic  1.393  0.020  1.393
 8VF  C31  C32  aromatic  1.388  0.020  1.388
 8VF  O37  C35  single    1.403  0.020  1.403
 8VF  C28  C27  single    1.502  0.020  1.502
 8VF  C28  C33  aromatic  1.392  0.020  1.392
 8VF  C35  C34  single    1.518  0.020  1.518
 8VF  C32  C33  aromatic  1.389  0.020  1.389
 8VF  C27  C24  single    1.536  0.020  1.536
 8VF  N25  C34  single    1.349  0.020  1.349
 8VF  N25  C24  single    1.444  0.020  1.444
 8VF  C34  O36  double    1.215  0.020  1.215
 8VF  C24  C22  single    1.541  0.020  1.541
 8VF  O26  C22  single    1.395  0.020  1.395
 8VF  C22  C21  single    1.525  0.020  1.525
 8VF  C2   C3   aromatic  1.392  0.020  1.392
 8VF  C2   C1   aromatic  1.390  0.020  1.390
 8VF  C21  O23  double    1.222  0.020  1.222
 8VF  C21  N14  single    1.346  0.020  1.346
 8VF  C3   C4   aromatic  1.391  0.020  1.391
 8VF  C1   C6   aromatic  1.386  0.020  1.386
 8VF  N14  C13  single    1.452  0.020  1.452
 8VF  N14  C15  single    1.450  0.020  1.450
 8VF  C13  S17  single    1.805  0.020  1.805
 8VF  C4   C5   aromatic  1.387  0.020  1.387
 8VF  C6   C5   aromatic  1.392  0.020  1.392
 8VF  C6   C9   single    1.509  0.020  1.509
 8VF  O18  C12  double    1.219  0.020  1.219
 8VF  C15  C12  single    1.529  0.020  1.529
 8VF  C15  C16  single    1.550  0.020  1.550
 8VF  C12  N11  single    1.337  0.020  1.337
 8VF  C5   C7   single    1.501  0.020  1.501
 8VF  N11  C9   single    1.450  0.020  1.450
 8VF  S17  C16  single    1.835  0.020  1.835
 8VF  C9   C8   single    1.541  0.020  1.541
 8VF  C20  C16  single    1.522  0.020  1.522
 8VF  C16  C19  single    1.526  0.020  1.526
 8VF  O10  C8   single    1.401  0.020  1.401
 8VF  C7   C8   single    1.539  0.020  1.539
 8VF  C1   H1   single    0.930  0.020  1.080
 8VF  C2   H2   single    0.930  0.020  1.080
 8VF  C3   H3   single    0.930  0.020  1.080
 8VF  C4   H4   single    0.930  0.020  1.080
 8VF  C7   H5   single    0.970  0.020  1.090
 8VF  C7   H6   single    0.970  0.020  1.090
 8VF  C8   H7   single    0.970  0.020  1.090
 8VF  C9   H8   single    0.970  0.020  1.090
 8VF  O10  H9   single    0.850  0.020  0.980
 8VF  N11  H10  single    0.860  0.020  1.020
 8VF  C13  H11  single    0.970  0.020  1.090
 8VF  C13  H12  single    0.970  0.020  1.090
 8VF  C15  H13  single    0.970  0.020  1.090
 8VF  C19  H14  single    0.970  0.020  1.090
 8VF  C19  H15  single    0.970  0.020  1.090
 8VF  C19  H16  single    0.970  0.020  1.090
 8VF  C20  H17  single    0.970  0.020  1.090
 8VF  C20  H18  single    0.970  0.020  1.090
 8VF  C20  H19  single    0.970  0.020  1.090
 8VF  C22  H20  single    0.970  0.020  1.090
 8VF  C24  H21  single    0.970  0.020  1.090
 8VF  N25  H22  single    0.860  0.020  1.020
 8VF  O26  H23  single    0.850  0.020  0.980
 8VF  C27  H24  single    0.970  0.020  1.090
 8VF  C27  H25  single    0.970  0.020  1.090
 8VF  C29  H26  single    0.930  0.020  1.080
 8VF  C30  H27  single    0.930  0.020  1.080
 8VF  C31  H28  single    0.930  0.020  1.080
 8VF  C32  H29  single    0.930  0.020  1.080
 8VF  C33  H30  single    0.930  0.020  1.080
 8VF  C35  H31  single    0.970  0.020  1.090
 8VF  C35  H32  single    0.970  0.020  1.090
 8VF  C40  H33  single    0.930  0.020  1.080
 8VF  C43  H34  single    0.930  0.020  1.080
 8VF  C44  H35  single    0.970  0.020  1.090
 8VF  C44  H36  single    0.970  0.020  1.090
 8VF  C44  H37  single    0.970  0.020  1.090
 8VF  C45  H38  single    0.970  0.020  1.090
 8VF  C45  H39  single    0.970  0.020  1.090
 8VF  C45  H40  single    0.970  0.020  1.090
 8VF  C47  H41  single    0.970  0.020  1.090
 8VF  C47  H42  single    0.970  0.020  1.090
 8VF  C48  H43  single    0.970  0.020  1.090
 8VF  C48  H44  single    0.970  0.020  1.090
 8VF  C48  H45  single    0.970  0.020  1.090
 8VF  C49  H46  single    0.970  0.020  1.090
 8VF  C49  H47  single    0.970  0.020  1.090
 8VF  C50  H48  single    0.970  0.020  1.090
 8VF  C50  H49  single    0.970  0.020  1.090
 8VF  N51  H50  single    0.890  0.020  1.040
 8VF  N51  H51  single    0.890  0.020  1.040

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
 8VF  H1   C1   C6   120.72  3.000
 8VF  H1   C1   C2   120.56  3.000
 8VF  C6   C1   C2   118.72  3.000
 8VF  H2   C2   C3   119.68  3.000
 8VF  H2   C2   C1   119.85  3.000
 8VF  C3   C2   C1   120.48  3.000
 8VF  H3   C3   C4   119.71  3.000
 8VF  H3   C3   C2   119.67  3.000
 8VF  C4   C3   C2   120.62  3.000
 8VF  H4   C4   C5   120.83  3.000
 8VF  H4   C4   C3   120.26  3.000
 8VF  C5   C4   C3   118.91  3.000
 8VF  C7   C5   C6   110.53  3.000
 8VF  C7   C5   C4   129.14  3.000
 8VF  C6   C5   C4   120.33  3.000
 8VF  C9   C6   C5   110.35  3.000
 8VF  C9   C6   C1   128.69  3.000
 8VF  C5   C6   C1   120.94  3.000
 8VF  H6   C7   H5   107.07  3.000
 8VF  H6   C7   C8   110.98  3.000
 8VF  H5   C7   C8   112.31  3.000
 8VF  H6   C7   C5   110.97  3.000
 8VF  H5   C7   C5   113.44  3.000
 8VF  C8   C7   C5   102.13  3.000
 8VF  H7   C8   O10  111.23  3.000
 8VF  H7   C8   C9   106.30  3.000
 8VF  O10  C8   C9   110.65  3.000
 8VF  H7   C8   C7   107.37  3.000
 8VF  O10  C8   C7   115.68  3.000
 8VF  C9   C8   C7   105.03  3.000
 8VF  H8   C9   N11  108.42  3.000
 8VF  H8   C9   C8   111.52  3.000
 8VF  N11  C9   C8   110.66  3.000
 8VF  H8   C9   C6   112.69  3.000
 8VF  C8   C9   C6   101.68  3.000
 8VF  N11  C9   C6   111.81  3.000
 8VF  H9   O10  C8   108.43  3.000
 8VF  H10  N11  C12  118.99  3.000
 8VF  H10  N11  C9   118.48  3.000
 8VF  C12  N11  C9   122.50  3.000
 8VF  O18  C12  C15  122.09  3.000
 8VF  C15  C12  N11  113.88  3.000
 8VF  O18  C12  N11  123.94  3.000
 8VF  H12  C13  H11  108.69  3.000
 8VF  H12  C13  S17  110.87  3.000
 8VF  H11  C13  S17  108.64  3.000
 8VF  H12  C13  N14  112.17  3.000
 8VF  H11  C13  N14  112.05  3.000
 8VF  S17  C13  N14  104.33  3.000
 8VF  C21  N14  C15  118.36  3.000
 8VF  C15  N14  C13  115.55  3.000
 8VF  C21  N14  C13  125.37  3.000
 8VF  H13  C15  C16  108.06  3.000
 8VF  H13  C15  N14  109.23  3.000
 8VF  C16  C15  N14  108.04  3.000
 8VF  H13  C15  C12  109.63  3.000
 8VF  C16  C15  C12  111.49  3.000
 8VF  N14  C15  C12  110.33  3.000
 8VF  C20  C16  C19  110.31  3.000
 8VF  C19  C16  S17  109.61  3.000
 8VF  C20  C16  S17  109.21  3.000
 8VF  C19  C16  C15  114.23  3.000
 8VF  C20  C16  C15  111.24  3.000
 8VF  S17  C16  C15  101.86  3.000
 8VF  C16  S17  C13   89.78  3.000
 8VF  H16  C19  H15  108.09  3.000
 8VF  H16  C19  H14  107.80  3.000
 8VF  H15  C19  H14  107.42  3.000
 8VF  H16  C19  C16  113.04  3.000
 8VF  H15  C19  C16  109.31  3.000
 8VF  H14  C19  C16  110.97  3.000
 8VF  H19  C20  H18  107.31  3.000
 8VF  H19  C20  H17  108.36  3.000
 8VF  H18  C20  H17  108.37  3.000
 8VF  H19  C20  C16  110.36  3.000
 8VF  H18  C20  C16  110.64  3.000
 8VF  H17  C20  C16  111.67  3.000
 8VF  H20  C22  O26  107.63  3.000
 8VF  H20  C22  C24  107.60  3.000
 8VF  O26  C22  C24  112.14  3.000
 8VF  H20  C22  C21  110.34  3.000
 8VF  O26  C22  C21  110.18  3.000
 8VF  C24  C22  C21  108.92  3.000
 8VF  H21  C24  C27  108.54  3.000
 8VF  H21  C24  N25  106.42  3.000
 8VF  C27  C24  N25  110.22  3.000
 8VF  H21  C24  C22  108.40  3.000
 8VF  N25  C24  C22  110.09  3.000
 8VF  C27  C24  C22  112.93  3.000
 8VF  H22  N25  C34  118.24  3.000
 8VF  H22  N25  C24  116.87  3.000
 8VF  C34  N25  C24  123.19  3.000
 8VF  H23  O26  C22  107.43  3.000
 8VF  H25  C27  H24  107.32  3.000
 8VF  H25  C27  C28  109.68  3.000
 8VF  H24  C27  C28  110.17  3.000
 8VF  H25  C27  C24  109.49  3.000
 8VF  H24  C27  C24  109.62  3.000
 8VF  C28  C27  C24  110.50  3.000
 8VF  C33  C28  C29  118.60  3.000
 8VF  C33  C28  C27  121.25  3.000
 8VF  C29  C28  C27  120.09  3.000
 8VF  H26  C29  C30  120.08  3.000
 8VF  H26  C29  C28  119.12  3.000
 8VF  C30  C29  C28  120.79  3.000
 8VF  H27  C30  C31  120.03  3.000
 8VF  H27  C30  C29  119.83  3.000
 8VF  C31  C30  C29  120.14  3.000
 8VF  H28  C31  C32  120.17  3.000
 8VF  H28  C31  C30  120.26  3.000
 8VF  C32  C31  C30  119.56  3.000
 8VF  H29  C32  C33  119.81  3.000
 8VF  H29  C32  C31  120.10  3.000
 8VF  C33  C32  C31  120.09  3.000
 8VF  H30  C33  C32  119.58  3.000
 8VF  H30  C33  C28  119.60  3.000
 8VF  C32  C33  C28  120.82  3.000
 8VF  O36  C34  C35  122.67  3.000
 8VF  O36  C34  N25  124.24  3.000
 8VF  C35  C34  N25  113.08  3.000
 8VF  H32  C35  H31  106.48  3.000
 8VF  H32  C35  O37  111.70  3.000
 8VF  H31  C35  O37  111.80  3.000
 8VF  H32  C35  C34  107.64  3.000
 8VF  H31  C35  C34  110.08  3.000
 8VF  O37  C35  C34  109.04  3.000
 8VF  C38  O37  C35  114.36  3.000
 8VF  C42  C38  C41  120.59  3.000
 8VF  C41  C38  O37  119.40  3.000
 8VF  C42  C38  O37  119.99  3.000
 8VF  N46  C39  C43  121.48  3.000
 8VF  C43  C39  C40  116.80  3.000
 8VF  N46  C39  C40  121.72  3.000
 8VF  H33  C40  C41  117.28  3.000
 8VF  H33  C40  C39  120.63  3.000
 8VF  C41  C40  C39  122.08  3.000
 8VF  C44  C41  C40  120.00  3.000
 8VF  C44  C41  C38  120.77  3.000
 8VF  C40  C41  C38  119.20  3.000
 8VF  C45  C42  C43  120.15  3.000
 8VF  C45  C42  C38  120.62  3.000
 8VF  C43  C42  C38  119.22  3.000
 8VF  H34  C43  C42  117.36  3.000
 8VF  H34  C43  C39  120.54  3.000
 8VF  C42  C43  C39  122.09  3.000
 8VF  H37  C44  H36  107.29  3.000
 8VF  H37  C44  H35  106.58  3.000
 8VF  H36  C44  H35  107.65  3.000
 8VF  H37  C44  C41  113.01  3.000
 8VF  H36  C44  C41  110.69  3.000
 8VF  H35  C44  C41  111.35  3.000
 8VF  H40  C45  H39  107.90  3.000
 8VF  H40  C45  H38  106.92  3.000
 8VF  H39  C45  H38  107.27  3.000
 8VF  H40  C45  C42  111.64  3.000
 8VF  H39  C45  C42  111.02  3.000
 8VF  H38  C45  C42  111.86  3.000
 8VF  C49  N46  C47  116.50  3.000
 8VF  C49  N46  C39  121.54  3.000
 8VF  C47  N46  C39  121.84  3.000
 8VF  H42  C47  H41  105.27  3.000
 8VF  H42  C47  C48  110.46  3.000
 8VF  H41  C47  C48  109.46  3.000
 8VF  H42  C47  N46  110.01  3.000
 8VF  H41  C47  N46  107.58  3.000
 8VF  C48  C47  N46  113.68  3.000
 8VF  H45  C48  H44  107.88  3.000
 8VF  H45  C48  H43  107.86  3.000
 8VF  H44  C48  H43  107.78  3.000
 8VF  H45  C48  C47  111.65  3.000
 8VF  H44  C48  C47  110.59  3.000
 8VF  H43  C48  C47  110.92  3.000
 8VF  H47  C49  H46  105.52  3.000
 8VF  H47  C49  C50  109.83  3.000
 8VF  H46  C49  C50  109.04  3.000
 8VF  H47  C49  N46  110.86  3.000
 8VF  H46  C49  N46  107.98  3.000
 8VF  C50  C49  N46  113.28  3.000
 8VF  H49  C50  H48  106.39  3.000
 8VF  H49  C50  N51  114.04  3.000
 8VF  H48  C50  N51  108.39  3.000
 8VF  H49  C50  C49  108.56  3.000
 8VF  H48  C50  C49  109.38  3.000
 8VF  N51  C50  C49  109.95  3.000
 8VF  H51  N51  H50  105.58  3.000
 8VF  H51  N51  C50  109.47  3.000
 8VF  H50  N51  C50  109.53  3.000
 8VF  O23  C21  C22  119.62  3.000
 8VF  O23  C21  N14  122.01  3.000
 8VF  C22  C21  N14  118.25  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
 8VF  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 8VF  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 8VF  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 8VF  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 8VF  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 8VF  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 8VF  CONST_07  C31  C30  C29  C28     0.00   0.0  0
 8VF  CONST_08  C31  C32  C33  C28     0.00   0.0  0
 8VF  CONST_09  C32  C31  C30  C29     0.00   0.0  0
 8VF  CONST_10  C32  C33  C28  C29     0.00   0.0  0
 8VF  CONST_11  C33  C28  C29  C30     0.00   0.0  0
 8VF  CONST_12  C33  C32  C31  C30     0.00   0.0  0
 8VF  CONST_13  C39  C43  C42  C38     0.00   0.0  0
 8VF  CONST_14  C39  C40  C41  C38     0.00   0.0  0
 8VF  CONST_15  C42  C43  C39  C40     0.00   0.0  0
 8VF  CONST_16  C42  C38  C41  C40     0.00   0.0  0
 8VF  CONST_17  C43  C39  C40  C41     0.00   0.0  0
 8VF  CONST_18  C43  C42  C38  C41     0.00   0.0  0
 8VF  CONST_19  C30  C29  C28  C27   180.00   0.0  0
 8VF  CONST_20  C32  C33  C28  C27   180.00   0.0  0
 8VF  CONST_21  C43  C42  C38  O37   180.00   0.0  0
 8VF  CONST_22  C40  C41  C38  O37   180.00   0.0  0
 8VF  CONST_23  C45  C42  C43  C39   180.00   0.0  0
 8VF  CONST_24  C44  C41  C40  C39   180.00   0.0  0
 8VF  CONST_25  N46  C39  C40  C41   180.00   0.0  0
 8VF  CONST_26  C45  C42  C38  C41   180.00   0.0  0
 8VF  CONST_27  N46  C39  C43  C42   180.00   0.0  0
 8VF  CONST_28  C44  C41  C38  C42   180.00   0.0  0
 8VF  CONST_29  H3   C3   C2   C1    180.00   0.0  0
 8VF  CONST_30  H4   C4   C3   C2    180.00   0.0  0
 8VF  CONST_31  H1   C1   C2   C3    180.00   0.0  0
 8VF  CONST_32  H2   C2   C3   C4    180.00   0.0  0
 8VF  CONST_33  H27  C30  C29  C28   180.00   0.0  0
 8VF  CONST_34  H29  C32  C33  C28   180.00   0.0  0
 8VF  CONST_35  H28  C31  C30  C29   180.00   0.0  0
 8VF  CONST_36  H30  C33  C28  C29   180.00   0.0  0
 8VF  CONST_37  H26  C29  C30  C31   180.00   0.0  0
 8VF  CONST_38  H34  C43  C42  C38   180.00   0.0  0
 8VF  CONST_39  H33  C40  C41  C38   180.00   0.0  0
 8VF  CONST_40  C15  C12  N11  C9    180.00   0.0  0
 8VF  CONST_42  O23  C21  N14  C13   180.00   0.0  0
 8VF  CONST_43  C22  C21  N14  C15   180.00   0.0  0
 8VF  CONST_44  O23  C21  N14  C15     0.00   0.0  0
 8VF  CONST_45  C47  N46  C39  C40     0.00   0.0  0
 8VF  CONST_46  C49  N46  C39  C40   180.00   0.0  0
 8VF  CONST_47  C47  N46  C39  C43   180.00   0.0  0
 8VF  CONST_48  C49  N46  C39  C43     0.00   0.0  0
 8VF  CONST_49  O18  C12  N11  C9      0.00   0.0  0
 8VF  CONST_50  H10  N11  C12  C15     0.00   0.0  0
 8VF  CONST_51  C35  C34  N25  C24   180.00   0.0  0
 8VF  CONST_52  O36  C34  N25  C24     0.00   0.0  0
 8VF  CONST_53  H22  N25  C34  C35     0.00   0.0  0
 8VF  Var_01    C8   C7   C5   C4   -161.38  30.0  1
 8VF  Var_02    C15  C16  S17  C13    40.97  30.0  1
 8VF  Var_03    S17  C13  N14  C15    23.15  30.0  1
 8VF  Var_04    C29  C28  C27  C24   -81.38  30.0  2
 8VF  Var_05    C42  C38  O37  C35   -91.10  30.0  2
 8VF  Var_06    H17  C20  C16  C15    53.99  30.0  3
 8VF  Var_07    H14  C19  C16  C15    69.05  30.0  3
 8VF  Var_08    H38  C45  C42  C38    66.50  30.0  2
 8VF  Var_09    H35  C44  C41  C38    64.10  30.0  2
 8VF  Var_10    C48  C47  N46  C39    86.42  30.0  3
 8VF  Var_11    C50  C49  N46  C39    87.90  30.0  2
 8VF  Var_12    H31  C35  O37  C38    76.78  30.0  3
 8VF  Var_13    O37  C35  C34  N25  -170.35  30.0  2
 8VF  Var_14    N51  C50  C49  N46   179.86  30.0  3
 8VF  Var_15    H43  C48  C47  N46    58.87  30.0  3
 8VF  Var_16    H50  N51  C50  C49   174.80  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
 8VF  chir_01  C8   C9   O10  C7   positiv
 8VF  chir_02  C9   N11  C6   C8   negativ
 8VF  chir_03  C15  N14  C16  C12  negativ
 8VF  chir_04  C22  O26  C24  C21  negativ
 8VF  chir_05  C24  N25  C27  C22  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
 8VF  plan-1  C27  0.020
 8VF  plan-1  C28  0.020
 8VF  plan-1  C29  0.020
 8VF  plan-1  C30  0.020
 8VF  plan-1  C31  0.020
 8VF  plan-1  C32  0.020
 8VF  plan-1  C33  0.020
 8VF  plan-1  H26  0.020
 8VF  plan-1  H27  0.020
 8VF  plan-1  H28  0.020
 8VF  plan-1  H29  0.020
 8VF  plan-1  H30  0.020
 8VF  plan-2  C1   0.020
 8VF  plan-2  C2   0.020
 8VF  plan-2  C3   0.020
 8VF  plan-2  C4   0.020
 8VF  plan-2  C5   0.020
 8VF  plan-2  C6   0.020
 8VF  plan-2  C7   0.020
 8VF  plan-2  C9   0.020
 8VF  plan-2  H1   0.020
 8VF  plan-2  H2   0.020
 8VF  plan-2  H3   0.020
 8VF  plan-2  H4   0.020
 8VF  plan-3  O37  0.020
 8VF  plan-3  C38  0.020
 8VF  plan-3  C39  0.020
 8VF  plan-3  C40  0.020
 8VF  plan-3  C41  0.020
 8VF  plan-3  C42  0.020
 8VF  plan-3  C43  0.020
 8VF  plan-3  C44  0.020
 8VF  plan-3  C45  0.020
 8VF  plan-3  N46  0.020
 8VF  plan-3  H33  0.020
 8VF  plan-3  H34  0.020
 8VF  plan-4  C9   0.020
 8VF  plan-4  N11  0.020
 8VF  plan-4  C12  0.020
 8VF  plan-4  C15  0.020
 8VF  plan-4  O18  0.020
 8VF  plan-4  H10  0.020
 8VF  plan-5  C24  0.020
 8VF  plan-5  N25  0.020
 8VF  plan-5  C34  0.020
 8VF  plan-5  C35  0.020
 8VF  plan-5  O36  0.020
 8VF  plan-5  H22  0.020
 8VF  plan-6  C13  0.020
 8VF  plan-6  N14  0.020
 8VF  plan-6  C15  0.020
 8VF  plan-6  C22  0.020
 8VF  plan-6  O23  0.020
 8VF  plan-6  C21  0.020
 8VF  plan-7  C39  0.020
 8VF  plan-7  N46  0.020
 8VF  plan-7  C47  0.020
 8VF  plan-7  C49  0.020

