# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 27 02:17:27 2020
#   Inital geometry file: a 214 line input string
#   Ligand name: N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-L-tryptophanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CO)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)C4=C(C)c5ccccc5C4
#
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
 39V  39V  N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-L-tryptophanamide  peptide  86  46  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_39V
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
 39V  C59  C  CH3   0  -0.740   7.0730   0.5740  -2.2750
 39V  C58  C  CR5   0   0.117   6.5106  -0.2481  -1.1658
 39V  C57  C  CR56  0   0.117   7.2793  -1.3044  -0.5071
 39V  C56  C  CR16  0  -0.341   8.5798  -1.7432  -0.7271
 39V  C55  C  CR16  0  -0.256   9.0694  -2.7846   0.0509
 39V  C54  C  CR16  0  -0.263   8.2750  -3.3761   1.0304
 39V  C53  C  CR16  0  -0.320   6.9731  -2.9351   1.2521
 39V  C52  C  CR56  0   0.076   6.4853  -1.8988   0.4784
 39V  C51  C  CH2   0  -0.560   5.1501  -1.2282   0.4931
 39V  C50  C  CR5   0  -0.143   5.2820  -0.1985  -0.5978
 39V  C2   C  C     0   0.526   4.2022   0.7224  -0.9925
 39V  O3   O  O     0  -0.497   4.2772   1.4504  -1.9782
 39V  N1   N  NH1   0  -0.672   3.1122   0.7038  -0.1985
 39V  C11  C  CH1   0  -0.202   1.9814   1.5734  -0.4018
 39V  C12  C  CH3   0  -0.658   2.2055   2.9646   0.1997
 39V  C13  C  C     0   0.555   0.7649   0.9330   0.2537
 39V  O14  O  O     0  -0.486   0.8690   0.2086   1.2324
 39V  N15  N  NH1   0  -0.620  -0.4059   1.2889  -0.2888
 39V  C16  C  CH1   0  -0.212  -1.6813   0.9249   0.2584
 39V  C26  C  C     0   0.567  -2.1928  -0.3717  -0.3666
 39V  O27  O  O     0  -0.467  -1.7396  -0.8266  -1.4019
 39V  C17  C  CH2   0  -0.575  -2.6983   2.0651   0.0505
 39V  C66  C  CR5   0   0.021  -2.2085   3.3506   0.6295
 39V  C65  C  CR15  0  -0.071  -2.3087   3.7519   1.9324
 39V  C67  C  CR56  0   0.021  -1.4527   4.3655  -0.0418
 39V  N69  N  NR15  0  -0.686  -1.6635   4.9421   2.1083
 39V  C68  C  CR56  0   0.362  -1.1241   5.3442   0.9221
 39V  C63  C  CR16  0  -0.379  -1.0181   4.5408  -1.3611
 39V  C60  C  CR16  0  -0.309  -0.3722   6.4748   0.6064
 39V  C62  C  CR16  0  -0.267  -0.2726   5.6589  -1.6785
 39V  C61  C  CR16  0  -0.280   0.0493   6.6159  -0.7016
 39V  N28  N  NH1   0  -0.643  -3.1970  -0.9559   0.3082
 39V  C29  C  CH1   0  -0.158  -3.8891  -2.0958  -0.2216
 39V  C31  C  C     0   0.419  -4.6132  -1.7650  -1.5231
 39V  O32  O  O     0  -0.382  -4.9577  -0.6376  -1.7815
 39V  C37  C  CH1   0  -0.413  -4.8714  -2.9359  -2.4410
 39V  C38  C  CH3   0  -0.650  -3.7060  -3.0281  -3.4346
 39V  C39  C  CH2   0  -0.118  -6.2176  -2.7956  -3.1383
 39V  O40  O  OH1   0  -0.670  -6.4435  -3.9600  -3.8980
 39V  C30  C  CH2   0  -0.573  -4.9271  -2.6054   0.7921
 39V  C41  C  CR6   0   0.148  -4.2933  -3.0257   2.0898
 39V  C42  C  CR16  0  -0.298  -3.5344  -4.1928   2.1591
 39V  C43  C  CR16  0  -0.238  -2.9248  -4.5712   3.3457
 39V  C44  C  CR16  0  -0.268  -3.0658  -3.7860   4.4846
 39V  C45  C  CR16  0  -0.239  -3.8236  -2.6257   4.4276
 39V  C46  C  CR16  0  -0.328  -4.4328  -2.2497   3.2361
 39V  H4   H  HCH3  0   0.240   8.1565   0.4765  -2.3224
 39V  H5   H  HCH3  0   0.255   6.6736   0.2513  -3.2376
 39V  H6   H  HCH3  0   0.256   6.8291   1.6276  -2.1662
 39V  H7   H  HCR6  0   0.253   9.2066  -1.2893  -1.4847
 39V  H8   H  HCR6  0   0.257  10.0794  -3.1405  -0.1048
 39V  H9   H  HCR6  0   0.257   8.6756  -4.1871   1.6250
 39V  H10  H  HCR6  0   0.253   6.3593  -3.3974   2.0153
 39V  H11  H  HCH2  0   0.285   4.3389  -1.9384   0.2999
 39V  H12  H  HCH2  0   0.280   4.9411  -0.7814   1.4716
 39V  H1   H  HNH1  0   0.407   3.1029   0.1480   0.6429
 39V  H13  H  HCH1  0   0.273   1.8073   1.6741  -1.4753
 39V  H14  H  HCH3  0   0.250   3.0621   3.4392  -0.2769
 39V  H15  H  HCH3  0   0.256   1.3363   3.6061   0.0525
 39V  H16  H  HCH3  0   0.234   2.4028   2.8912   1.2695
 39V  H17  H  HNH1  0   0.403  -0.3934   1.8077  -1.1526
 39V  H18  H  HCH1  0   0.290  -1.5588   0.7741   1.3336
 39V  H2   H  HCH2  0   0.266  -2.9023   2.1793  -1.0181
 39V  H3   H  HCH2  0   0.274  -3.6446   1.7739   0.5088
 39V  H24  H  HCR5  0   0.283  -2.7977   3.2657   2.7624
 39V  H34  H  HNR5  0   0.409  -1.5996   5.4394   2.9806
 39V  H19  H  HCR6  0   0.241  -1.2668   3.8180  -2.1303
 39V  H23  H  HCR6  0   0.259  -0.1263   7.2143   1.3582
 39V  H20  H  HCR6  0   0.247   0.0702   5.8043  -2.6947
 39V  H22  H  HCR6  0   0.248   0.6355   7.4821  -0.9802
 39V  H25  H  HNH1  0   0.405  -3.5435  -0.5198   1.1484
 39V  H26  H  HCH1  0   0.284  -3.1764  -2.9041  -0.4189
 39V  H37  H  HCH3  0   0.244  -2.7460  -3.0930  -2.9241
 39V  H38  H  HCH3  0   0.248  -3.8105  -3.9128  -4.0597
 39V  H39  H  HCH3  0   0.230  -3.6840  -2.1505  -4.0819
 39V  H40  H  HCH2  0   0.208  -7.0048  -2.6532  -2.3861
 39V  H41  H  HCH2  0   0.200  -6.2070  -1.8977  -3.7678
 39V  H42  H  HOH1  0   0.457  -7.2738  -3.8524  -4.3703
 39V  H27  H  HCH2  0   0.279  -5.6708  -1.8242   0.9683
 39V  H28  H  HCH2  0   0.286  -5.4600  -3.4497   0.3486
 39V  H33  H  HCR6  0   0.251  -3.4242  -4.8150   1.2781
 39V  H32  H  HCR6  0   0.257  -2.3410  -5.4819   3.3836
 39V  H31  H  HCR6  0   0.257  -2.5901  -4.0813   5.4109
 39V  H30  H  HCR6  0   0.257  -3.9449  -2.0110   5.3102
 39V  H29  H  HCR6  0   0.255  -5.0310  -1.3460   3.2027
 39V  H36  H  HCH1  0   0.257  -4.8803  -3.8504  -1.8367

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
 39V  C37  C31  single    1.510  0.020  1.510
 39V  C37  C38  single    1.534  0.020  1.534
 39V  C37  C39  single    1.523  0.020  1.523
 39V  C31  O32  double    1.207  0.020  1.207
 39V  C31  C29  single    1.526  0.020  1.526
 39V  C30  C29  single    1.538  0.020  1.538
 39V  C30  C41  single    1.504  0.020  1.504
 39V  C39  O40  single    1.409  0.020  1.409
 39V  C29  N28  single    1.435  0.020  1.435
 39V  C42  C41  aromatic  1.394  0.020  1.394
 39V  C42  C43  aromatic  1.387  0.020  1.387
 39V  C41  C46  aromatic  1.391  0.020  1.391
 39V  C43  C44  aromatic  1.390  0.020  1.390
 39V  C46  C45  aromatic  1.390  0.020  1.390
 39V  N28  C26  single    1.344  0.020  1.344
 39V  C44  C45  aromatic  1.387  0.020  1.387
 39V  C26  O27  double    1.218  0.020  1.218
 39V  C26  C16  single    1.528  0.020  1.528
 39V  C63  C62  aromatic  1.381  0.020  1.381
 39V  C63  C67  aromatic  1.400  0.020  1.400
 39V  C16  C17  single    1.542  0.020  1.542
 39V  C16  N15  single    1.435  0.020  1.435
 39V  C62  C61  aromatic  1.405  0.020  1.405
 39V  C17  C66  single    1.493  0.020  1.493
 39V  C67  C66  aromatic  1.432  0.020  1.432
 39V  C67  C68  aromatic  1.412  0.020  1.412
 39V  N15  C13  single    1.339  0.020  1.339
 39V  C66  C65  aromatic  1.367  0.020  1.367
 39V  C61  C60  aromatic  1.381  0.020  1.381
 39V  C13  O14  double    1.222  0.020  1.222
 39V  C13  C11  single    1.523  0.020  1.523
 39V  C68  C60  aromatic  1.394  0.020  1.394
 39V  C68  N69  aromatic  1.364  0.020  1.364
 39V  C65  N69  aromatic  1.365  0.020  1.365
 39V  C12  C11  single    1.532  0.020  1.532
 39V  C11  N1   single    1.441  0.020  1.441
 39V  N1   C2   single    1.349  0.020  1.349
 39V  O3   C2   double    1.228  0.020  1.228
 39V  C2   C50  single    1.473  0.020  1.473
 39V  C50  C51  single    1.506  0.020  1.506
 39V  C50  C58  double    1.354  0.020  1.354
 39V  C51  C52  single    1.494  0.020  1.494
 39V  C59  C58  single    1.491  0.020  1.491
 39V  C58  C57  single    1.463  0.020  1.463
 39V  C52  C57  aromatic  1.398  0.020  1.398
 39V  C52  C53  aromatic  1.382  0.020  1.382
 39V  C57  C56  aromatic  1.390  0.020  1.390
 39V  C53  C54  aromatic  1.392  0.020  1.392
 39V  C56  C55  aromatic  1.389  0.020  1.389
 39V  C54  C55  aromatic  1.393  0.020  1.393
 39V  N1   H1   single    0.860  0.020  1.020
 39V  C17  H2   single    0.970  0.020  1.090
 39V  C17  H3   single    0.970  0.020  1.090
 39V  C59  H4   single    0.970  0.020  1.090
 39V  C59  H5   single    0.970  0.020  1.090
 39V  C59  H6   single    0.970  0.020  1.090
 39V  C56  H7   single    0.930  0.020  1.080
 39V  C55  H8   single    0.930  0.020  1.080
 39V  C54  H9   single    0.930  0.020  1.080
 39V  C53  H10  single    0.930  0.020  1.080
 39V  C51  H11  single    0.970  0.020  1.090
 39V  C51  H12  single    0.970  0.020  1.090
 39V  C11  H13  single    0.970  0.020  1.090
 39V  C12  H14  single    0.970  0.020  1.090
 39V  C12  H15  single    0.970  0.020  1.090
 39V  C12  H16  single    0.970  0.020  1.090
 39V  N15  H17  single    0.860  0.020  1.020
 39V  C16  H18  single    0.970  0.020  1.090
 39V  C63  H19  single    0.930  0.020  1.080
 39V  C62  H20  single    0.930  0.020  1.080
 39V  C61  H22  single    0.930  0.020  1.080
 39V  C60  H23  single    0.930  0.020  1.080
 39V  C65  H24  single    0.930  0.020  1.080
 39V  N28  H25  single    0.860  0.020  1.020
 39V  C29  H26  single    0.970  0.020  1.090
 39V  C30  H27  single    0.970  0.020  1.090
 39V  C30  H28  single    0.970  0.020  1.090
 39V  C46  H29  single    0.930  0.020  1.080
 39V  C45  H30  single    0.930  0.020  1.080
 39V  C44  H31  single    0.930  0.020  1.080
 39V  C43  H32  single    0.930  0.020  1.080
 39V  C42  H33  single    0.930  0.020  1.080
 39V  C37  H36  single    0.970  0.020  1.090
 39V  C38  H37  single    0.970  0.020  1.090
 39V  C38  H38  single    0.970  0.020  1.090
 39V  C38  H39  single    0.970  0.020  1.090
 39V  C39  H40  single    0.970  0.020  1.090
 39V  C39  H41  single    0.970  0.020  1.090
 39V  O40  H42  single    0.850  0.020  0.980
 39V  N69  H34  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
 39V  H6   C59  H5   107.03  3.000
 39V  H6   C59  H4   108.33  3.000
 39V  H5   C59  H4   107.42  3.000
 39V  H6   C59  C58  112.05  3.000
 39V  H5   C59  C58  110.81  3.000
 39V  H4   C59  C58  111.00  3.000
 39V  C50  C58  C57  108.32  3.000
 39V  C57  C58  C59  122.34  3.000
 39V  C50  C58  C59  129.34  3.000
 39V  C52  C57  C56  120.58  3.000
 39V  C56  C57  C58  130.40  3.000
 39V  C52  C57  C58  109.02  3.000
 39V  H7   C56  C55  120.13  3.000
 39V  H7   C56  C57  121.33  3.000
 39V  C55  C56  C57  118.54  3.000
 39V  H8   C55  C54  119.59  3.000
 39V  H8   C55  C56  119.66  3.000
 39V  C54  C55  C56  120.75  3.000
 39V  H9   C54  C53  119.73  3.000
 39V  H9   C54  C55  119.56  3.000
 39V  C53  C54  C55  120.71  3.000
 39V  H10  C53  C52  120.96  3.000
 39V  H10  C53  C54  120.47  3.000
 39V  C52  C53  C54  118.58  3.000
 39V  C51  C52  C53  130.27  3.000
 39V  C53  C52  C57  120.85  3.000
 39V  C51  C52  C57  108.88  3.000
 39V  H12  C51  H11  106.30  3.000
 39V  H12  C51  C50  112.63  3.000
 39V  H11  C51  C50  112.36  3.000
 39V  H12  C51  C52  111.24  3.000
 39V  H11  C51  C52  111.65  3.000
 39V  C50  C51  C52  102.79  3.000
 39V  C2   C50  C51  123.88  3.000
 39V  C51  C50  C58  110.99  3.000
 39V  C2   C50  C58  125.13  3.000
 39V  N1   C2   O3   122.02  3.000
 39V  O3   C2   C50  122.76  3.000
 39V  N1   C2   C50  115.22  3.000
 39V  H1   N1   C11  116.30  3.000
 39V  H1   N1   C2   120.42  3.000
 39V  C11  N1   C2   122.88  3.000
 39V  H13  C11  C13  109.54  3.000
 39V  H13  C11  C12  108.99  3.000
 39V  C13  C11  C12  109.25  3.000
 39V  H13  C11  N1   108.63  3.000
 39V  C12  C11  N1   112.20  3.000
 39V  C13  C11  N1   108.20  3.000
 39V  H16  C12  H15  108.44  3.000
 39V  H16  C12  H14  108.45  3.000
 39V  H15  C12  H14  108.15  3.000
 39V  H16  C12  C11  110.52  3.000
 39V  H15  C12  C11  111.39  3.000
 39V  H14  C12  C11  109.81  3.000
 39V  N15  C13  O14  123.83  3.000
 39V  O14  C13  C11  121.73  3.000
 39V  N15  C13  C11  114.36  3.000
 39V  H17  N15  C16  117.95  3.000
 39V  H17  N15  C13  118.25  3.000
 39V  C16  N15  C13  123.75  3.000
 39V  H18  C16  C17  107.98  3.000
 39V  H18  C16  C26  108.85  3.000
 39V  C17  C16  C26  110.59  3.000
 39V  H18  C16  N15  108.10  3.000
 39V  C17  C16  N15  110.32  3.000
 39V  C26  C16  N15  110.91  3.000
 39V  N28  C26  O27  122.86  3.000
 39V  O27  C26  C16  122.69  3.000
 39V  N28  C26  C16  114.45  3.000
 39V  H3   C17  H2   106.05  3.000
 39V  H3   C17  C66  110.59  3.000
 39V  H2   C17  C66  110.50  3.000
 39V  H3   C17  C16  108.55  3.000
 39V  H2   C17  C16  109.39  3.000
 39V  C66  C17  C16  111.60  3.000
 39V  C67  C66  C65  106.10  3.000
 39V  C65  C66  C17  126.76  3.000
 39V  C67  C66  C17  126.99  3.000
 39V  H24  C65  N69  120.52  3.000
 39V  H24  C65  C66  129.35  3.000
 39V  N69  C65  C66  110.13  3.000
 39V  C63  C67  C68  118.95  3.000
 39V  C68  C67  C66  107.09  3.000
 39V  C63  C67  C66  133.95  3.000
 39V  H34  N69  C68  125.68  3.000
 39V  H34  N69  C65  124.94  3.000
 39V  C68  N69  C65  109.38  3.000
 39V  C60  C68  N69  130.50  3.000
 39V  N69  C68  C67  107.29  3.000
 39V  C60  C68  C67  122.20  3.000
 39V  H19  C63  C62  120.04  3.000
 39V  H19  C63  C67  120.91  3.000
 39V  C62  C63  C67  119.05  3.000
 39V  H23  C60  C61  121.22  3.000
 39V  H23  C60  C68  121.27  3.000
 39V  C61  C60  C68  117.51  3.000
 39V  H20  C62  C61  119.26  3.000
 39V  H20  C62  C63  119.71  3.000
 39V  C61  C62  C63  121.03  3.000
 39V  H22  C61  C62  119.36  3.000
 39V  H22  C61  C60  119.38  3.000
 39V  C62  C61  C60  121.26  3.000
 39V  H25  N28  C29  119.05  3.000
 39V  H25  N28  C26  119.17  3.000
 39V  C29  N28  C26  121.36  3.000
 39V  H26  C29  C30  108.26  3.000
 39V  H26  C29  C31  108.37  3.000
 39V  C30  C29  C31  108.29  3.000
 39V  H26  C29  N28  109.81  3.000
 39V  C30  C29  N28  110.21  3.000
 39V  C31  C29  N28  111.81  3.000
 39V  C37  C31  O32  123.05  3.000
 39V  O32  C31  C29  121.38  3.000
 39V  C37  C31  C29  115.57  3.000
 39V  H36  C37  C39  108.80  3.000
 39V  H36  C37  C38  108.24  3.000
 39V  C39  C37  C38  112.37  3.000
 39V  H36  C37  C31  108.25  3.000
 39V  C39  C37  C31  110.99  3.000
 39V  C38  C37  C31  108.08  3.000
 39V  H39  C38  H38  108.37  3.000
 39V  H39  C38  H37  107.96  3.000
 39V  H38  C38  H37  107.78  3.000
 39V  H39  C38  C37  110.56  3.000
 39V  H38  C38  C37  110.36  3.000
 39V  H37  C38  C37  111.69  3.000
 39V  H41  C39  H40  107.09  3.000
 39V  H41  C39  O40  111.64  3.000
 39V  H40  C39  O40  111.20  3.000
 39V  H41  C39  C37  109.26  3.000
 39V  H40  C39  C37  109.39  3.000
 39V  O40  C39  C37  108.22  3.000
 39V  H42  O40  C39  108.12  3.000
 39V  H28  C30  H27  106.61  3.000
 39V  H28  C30  C41  109.87  3.000
 39V  H27  C30  C41  110.33  3.000
 39V  H28  C30  C29  108.53  3.000
 39V  H27  C30  C29  109.19  3.000
 39V  C41  C30  C29  112.14  3.000
 39V  C46  C41  C42  118.73  3.000
 39V  C46  C41  C30  120.84  3.000
 39V  C42  C41  C30  120.42  3.000
 39V  H33  C42  C43  119.61  3.000
 39V  H33  C42  C41  119.70  3.000
 39V  C43  C42  C41  120.69  3.000
 39V  H32  C43  C44  120.07  3.000
 39V  H32  C43  C42  119.78  3.000
 39V  C44  C43  C42  120.15  3.000
 39V  H31  C44  C45  120.23  3.000
 39V  H31  C44  C43  120.16  3.000
 39V  C45  C44  C43  119.61  3.000
 39V  H30  C45  C46  119.75  3.000
 39V  H30  C45  C44  120.18  3.000
 39V  C46  C45  C44  120.07  3.000
 39V  H29  C46  C45  119.58  3.000
 39V  H29  C46  C41  119.66  3.000
 39V  C45  C46  C41  120.76  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
 39V  CONST_01  C54  C53  C52  C57     0.00   0.0  0
 39V  CONST_02  C54  C55  C56  C57     0.00   0.0  0
 39V  CONST_03  C53  C52  C57  C56     0.00   0.0  0
 39V  CONST_04  C53  C54  C55  C56     0.00   0.0  0
 39V  CONST_05  C52  C57  C56  C55     0.00   0.0  0
 39V  CONST_06  C52  C53  C54  C55     0.00   0.0  0
 39V  CONST_07  C62  C63  C67  C66   180.00   0.0  0
 39V  CONST_08  C60  C68  C67  C66   180.00   0.0  0
 39V  CONST_09  N69  C68  C67  C66     0.00   0.0  0
 39V  CONST_10  C68  N69  C65  C66     0.00   0.0  0
 39V  CONST_11  C63  C67  C66  C65   180.00   0.0  0
 39V  CONST_12  C68  C67  C66  C65     0.00   0.0  0
 39V  CONST_13  C67  C68  N69  C65     0.00   0.0  0
 39V  CONST_14  C60  C68  N69  C65   180.00   0.0  0
 39V  CONST_15  C61  C62  C63  C67     0.00   0.0  0
 39V  CONST_16  N69  C65  C66  C67     0.00   0.0  0
 39V  CONST_17  C61  C60  C68  C67     0.00   0.0  0
 39V  CONST_18  C63  C67  C68  N69   180.00   0.0  0
 39V  CONST_19  C61  C60  C68  N69   180.00   0.0  0
 39V  CONST_20  C62  C63  C67  C68     0.00   0.0  0
 39V  CONST_21  C62  C61  C60  C68     0.00   0.0  0
 39V  CONST_22  C60  C61  C62  C63     0.00   0.0  0
 39V  CONST_23  C60  C68  C67  C63     0.00   0.0  0
 39V  CONST_24  C44  C43  C42  C41     0.00   0.0  0
 39V  CONST_25  C44  C45  C46  C41     0.00   0.0  0
 39V  CONST_26  C45  C46  C41  C42     0.00   0.0  0
 39V  CONST_27  C45  C44  C43  C42     0.00   0.0  0
 39V  CONST_28  C46  C41  C42  C43     0.00   0.0  0
 39V  CONST_29  C46  C45  C44  C43     0.00   0.0  0
 39V  CONST_30  C63  C67  C66  C17     0.00   0.0  0
 39V  CONST_31  C68  C67  C66  C17   180.00   0.0  0
 39V  CONST_32  N69  C65  C66  C17   180.00   0.0  0
 39V  CONST_33  C43  C42  C41  C30   180.00   0.0  0
 39V  CONST_34  C45  C46  C41  C30   180.00   0.0  0
 39V  CONST_35  H7   C56  C57  C58     0.00   0.0  0
 39V  CONST_36  H10  C53  C52  C57   180.00   0.0  0
 39V  CONST_37  H8   C55  C56  C57   180.00   0.0  0
 39V  CONST_38  H9   C54  C55  C56   180.00   0.0  0
 39V  CONST_39  H19  C63  C67  C66     0.00   0.0  0
 39V  CONST_40  H34  N69  C65  C66   180.00   0.0  0
 39V  CONST_41  H20  C62  C63  C67   180.00   0.0  0
 39V  CONST_42  H24  C65  C66  C67   180.00   0.0  0
 39V  CONST_43  H23  C60  C68  C67   180.00   0.0  0
 39V  CONST_44  H22  C61  C60  C68   180.00   0.0  0
 39V  CONST_45  H32  C43  C42  C41   180.00   0.0  0
 39V  CONST_46  H30  C45  C46  C41   180.00   0.0  0
 39V  CONST_47  H29  C46  C41  C42   180.00   0.0  0
 39V  CONST_48  H31  C44  C43  C42   180.00   0.0  0
 39V  CONST_49  H33  C42  C43  C44   180.00   0.0  0
 39V  CONST_50  C11  N1   C2   C50   180.00   0.0  0
 39V  CONST_51  H1   N1   C2   C50     0.00   0.0  0
 39V  CONST_52  C11  N1   C2   O3      0.00   0.0  0
 39V  CONST_53  C16  N15  C13  C11   180.00   0.0  0
 39V  CONST_54  C16  N15  C13  O14     0.00   0.0  0
 39V  CONST_55  C29  N28  C26  C16   180.00   0.0  0
 39V  CONST_56  C29  N28  C26  O27     0.00   0.0  0
 39V  CONST_57  H17  N15  C13  C11     0.00   0.0  0
 39V  CONST_58  H25  N28  C26  C16     0.00   0.0  0
 39V  Var_01    N1   C2   C50  C58  -172.96  30.0  2
 39V  Var_02    C67  C66  C17  C16    91.35  30.0  2
 39V  Var_03    C42  C41  C30  C29   -71.90  30.0  2
 39V  Var_04    H4   C59  C58  C57   -15.65  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
 39V  chir_01  C11  C13  C12  N1   negativ
 39V  chir_02  C16  N15  C17  C26  negativ
 39V  chir_03  C29  N28  C30  C31  negativ
 39V  chir_04  C37  C39  C38  C31  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
 39V  plan-1  C30  0.020
 39V  plan-1  C41  0.020
 39V  plan-1  C42  0.020
 39V  plan-1  C43  0.020
 39V  plan-1  C44  0.020
 39V  plan-1  C45  0.020
 39V  plan-1  C46  0.020
 39V  plan-1  H33  0.020
 39V  plan-1  H32  0.020
 39V  plan-1  H31  0.020
 39V  plan-1  H30  0.020
 39V  plan-1  H29  0.020
 39V  plan-2  C29  0.020
 39V  plan-2  C31  0.020
 39V  plan-2  O32  0.020
 39V  plan-2  C37  0.020
 39V  plan-3  C59  0.020
 39V  plan-3  C58  0.020
 39V  plan-3  C57  0.020
 39V  plan-3  C56  0.020
 39V  plan-3  C55  0.020
 39V  plan-3  C54  0.020
 39V  plan-3  C53  0.020
 39V  plan-3  C52  0.020
 39V  plan-3  C51  0.020
 39V  plan-3  C50  0.020
 39V  plan-3  C2   0.020
 39V  plan-3  H7   0.020
 39V  plan-3  H8   0.020
 39V  plan-3  H9   0.020
 39V  plan-3  H10  0.020
 39V  plan-3  H11  0.020
 39V  plan-3  H12  0.020
 39V  plan-4  C17  0.020
 39V  plan-4  C66  0.020
 39V  plan-4  C65  0.020
 39V  plan-4  C67  0.020
 39V  plan-4  N69  0.020
 39V  plan-4  C68  0.020
 39V  plan-4  C63  0.020
 39V  plan-4  C60  0.020
 39V  plan-4  C62  0.020
 39V  plan-4  C61  0.020
 39V  plan-4  H24  0.020
 39V  plan-4  H34  0.020
 39V  plan-4  H19  0.020
 39V  plan-4  H23  0.020
 39V  plan-4  H20  0.020
 39V  plan-4  H22  0.020
 39V  plan-5  C50  0.020
 39V  plan-5  C2   0.020
 39V  plan-5  O3   0.020
 39V  plan-5  N1   0.020
 39V  plan-5  C11  0.020
 39V  plan-5  H1   0.020
 39V  plan-6  C11  0.020
 39V  plan-6  C13  0.020
 39V  plan-6  O14  0.020
 39V  plan-6  N15  0.020
 39V  plan-6  C16  0.020
 39V  plan-6  H17  0.020
 39V  plan-7  C16  0.020
 39V  plan-7  C26  0.020
 39V  plan-7  O27  0.020
 39V  plan-7  N28  0.020
 39V  plan-7  C29  0.020
 39V  plan-7  H25  0.020

