# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon May 25 14:53:17 2020
#   Inital geometry file: a 197 line input string
#   Ligand name: N-[(2S)-5-(carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phenyl-1-(pyrimidin-2-ylsulfonyl)pent-1-en-3-yl]amino}pentan-2-yl]-4-methylpiperazine-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)C(=O)N[C@@H](CCCONC(N)=N)C(=O)N[C@@H](CCc2ccccc2)/C=C/[S](=O)(=O)c3ncccn3
#
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
 2VC  2VC  N-[(2S)-5-(carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phenyl-1-(pyrimidin-2-ylsulfonyl)pent-1-en-3-yl]amino}pentan-2-yl]-4-methylpiperazine-1-carboxamide  ligand  81  42  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2VC
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
 2VC  C10  C  CH2   0  -0.479  -1.5013  -0.8696   1.5420
 2VC  C15  C  C     0   0.520  -2.9057  -4.8646   5.3417
 2VC  C21  C  CH1   0  -0.173   0.9108   2.5077   0.5495
 2VC  C22  C  C1    0  -0.060   1.8785   1.8957  -0.4210
 2VC  N02  N  NT    0  -0.413  -4.1389  -1.5070  -5.1874
 2VC  C03  C  CH2   0  -0.274  -4.7696  -0.7286  -4.1429
 2VC  C04  C  CH2   0  -0.316  -4.3219  -1.1862  -2.7649
 2VC  N05  N  NT    0  -0.511  -2.8754  -1.1499  -2.6693
 2VC  C06  C  C     0   0.764  -2.1594  -0.8364  -1.5479
 2VC  O07  O  O     0  -0.527  -0.9434  -0.9837  -1.4901
 2VC  N08  N  NH1   0  -0.680  -2.8503  -0.3501  -0.4796
 2VC  C09  C  CH1   0  -0.199  -2.1391   0.1974   0.6468
 2VC  C11  C  CH2   0  -0.469  -2.4874  -1.9565   1.9499
 2VC  C12  C  CH2   0  -0.120  -1.8227  -2.9462   2.8840
 2VC  O13  O  O2    0  -0.408  -2.7807  -3.9464   3.2114
 2VC  N14  N  NH1   0  -0.393  -2.2487  -4.8495   4.1077
 2VC  N16  N  NH2   0  -0.819  -2.5051  -5.9167   6.1209
 2VC  N17  N  N     0  -0.693  -3.6987  -3.9710   5.7841
 2VC  C18  C  C     0   0.597  -1.1994   1.3170   0.1713
 2VC  O19  O  O     0  -0.484  -1.5110   2.0351  -0.7610
 2VC  N20  N  NH1   0  -0.652  -0.0828   1.5144   0.8999
 2VC  C23  C  C1    0  -0.478   2.0182   2.3143  -1.6709
 2VC  S24  S  S     0   1.211   3.1986   1.5633  -2.7320
 2VC  O25  O  OS    0  -0.661   3.8081   2.6091  -3.5454
 2VC  O26  O  OS    0  -0.649   4.0426   0.6545  -1.9695
 2VC  C27  C  CR6   0   0.175   2.1795   0.5701  -3.8439
 2VC  N28  N  N     0  -0.362   2.3721  -0.7252  -3.8238
 2VC  C29  C  CR16  0  -0.009   1.6498  -1.4212  -4.6994
 2VC  C30  C  CR16  0  -0.340   0.7557  -0.8043  -5.5569
 2VC  C31  C  CR16  0  -0.004   0.6303   0.5726  -5.4547
 2VC  N32  N  N     0  -0.364   1.3573   1.2723  -4.5918
 2VC  C33  C  CH2   0  -0.436   1.6366   2.9966   1.8007
 2VC  C34  C  CH2   0  -0.514   0.7255   3.7988   2.7302
 2VC  C35  C  CR6   0   0.136   1.4427   4.2200   3.9822
 2VC  C36  C  CR16  0  -0.315   1.3611   3.4545   5.1430
 2VC  C37  C  CR16  0  -0.239   2.0510   3.8237   6.2906
 2VC  C38  C  CR16  0  -0.273   2.8384   4.9675   6.2928
 2VC  C39  C  CR16  0  -0.240   2.9282   5.7389   5.1407
 2VC  C40  C  CR16  0  -0.308   2.2359   5.3657   3.9968
 2VC  C41  C  CH2   0  -0.297  -2.2182  -1.8853  -3.7325
 2VC  C42  C  CH2   0  -0.286  -2.6985  -1.4034  -5.0868
 2VC  H1   H  HCH2  0   0.250  -0.6409  -1.3182   1.0422
 2VC  H2   H  HCH2  0   0.234  -1.1336  -0.3860   2.4527
 2VC  H3   H  HCH1  0   0.279   0.4003   3.3480   0.0765
 2VC  H4   H  H     0   0.298   2.4686   1.0646  -0.0458
 2VC  H6   H  HCH3  0   0.234  -4.1507  -1.7491  -7.2603
 2VC  H7   H  HCH3  0   0.235  -5.6936  -1.2605  -6.5597
 2VC  H8   H  HCH3  0   0.194  -4.3938  -0.0723  -6.7457
 2VC  H11  H  HCH2  0   0.244  -5.8534  -0.8467  -4.2124
 2VC  H12  H  HCH2  0   0.251  -4.7925  -0.5260  -2.0402
 2VC  H13  H  HCH2  0   0.236  -4.6916  -2.2001  -2.5709
 2VC  H14  H  HNH1  0   0.398  -3.8115  -0.0773  -0.5689
 2VC  H15  H  HCH1  0   0.296  -2.8974   0.7089   1.2489
 2VC  H16  H  HCH2  0   0.232  -3.3529  -1.5069   2.4467
 2VC  H17  H  HCH2  0   0.241  -2.8575  -2.4756   1.0635
 2VC  H18  H  HCH2  0   0.215  -0.9512  -3.4023   2.4005
 2VC  H19  H  HCH2  0   0.211  -1.4743  -2.4427   3.7928
 2VC  H20  H  HNH1  0   0.395  -2.1754  -5.7556   3.6585
 2VC  H21  H  HNH2  0   0.387  -2.1761  -6.7511   5.6623
 2VC  H22  H  HNH2  0   0.387  -3.1064  -6.1070   6.9053
 2VC  H23  H  H     0   0.326  -3.8580  -3.2582   5.0831
 2VC  H24  H  HNH1  0   0.409   0.1863   0.8278   1.5863
 2VC  H25  H  H     0   0.325   1.4516   3.1257  -2.1112
 2VC  H27  H  HCR6  0   0.301   1.7932  -2.4944  -4.7116
 2VC  H28  H  HCR6  0   0.305   0.1796  -1.3724  -6.2722
 2VC  H29  H  HCR6  0   0.301  -0.0589   1.1248  -6.0812
 2VC  H30  H  HCH2  0   0.246   2.0618   2.1407   2.3349
 2VC  H31  H  HCH2  0   0.261   2.4821   3.6163   1.4924
 2VC  H32  H  HCH2  0   0.250   0.3598   4.6793   2.1954
 2VC  H33  H  HCH2  0   0.250  -0.1524   3.2041   2.9927
 2VC  H34  H  HCR6  0   0.246   0.7455   2.5621   5.1527
 2VC  H35  H  HCR6  0   0.253   1.9695   3.2189   7.1848
 2VC  H36  H  HCR6  0   0.253   3.3762   5.2578   7.1862
 2VC  H37  H  HCR6  0   0.253   3.5360   6.6348   5.1336
 2VC  H38  H  HCR6  0   0.246   2.3080   5.9748   3.1029
 2VC  H39  H  HCH2  0   0.264  -1.1442  -1.7465  -3.6513
 2VC  H40  H  HCH2  0   0.226  -2.4246  -2.9584  -3.6342
 2VC  H41  H  HCH2  0   0.240  -2.2408  -2.0222  -5.8630
 2VC  H42  H  HCH2  0   0.191  -2.3510  -0.3664  -5.2486
 2VC  H10  H  HCH2  0   0.197  -4.5529   0.3489  -4.2483
 2VC  C01  C  CH3   0  -0.519  -4.6133  -1.1221  -6.4968

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
 2VC  C37  C38  aromatic  1.389  0.020  1.389
 2VC  C37  C36  aromatic  1.389  0.020  1.389
 2VC  C38  C39  aromatic  1.389  0.020  1.389
 2VC  C01  N02  single    1.445  0.020  1.445
 2VC  C36  C35  aromatic  1.393  0.020  1.393
 2VC  C03  N02  single    1.447  0.020  1.447
 2VC  C03  C04  single    1.520  0.020  1.520
 2VC  C39  C40  aromatic  1.388  0.020  1.388
 2VC  N02  C42  single    1.448  0.020  1.448
 2VC  N17  C15  double    1.274  0.020  1.274
 2VC  C35  C40  aromatic  1.394  0.020  1.394
 2VC  C35  C34  single    1.503  0.020  1.503
 2VC  C04  N05  single    1.450  0.020  1.450
 2VC  C42  C41  single    1.516  0.020  1.516
 2VC  C34  C33  single    1.529  0.020  1.529
 2VC  C15  N16  single    1.369  0.020  1.369
 2VC  C15  N14  single    1.398  0.020  1.398
 2VC  O07  C06  double    1.226  0.020  1.226
 2VC  N05  C06  single    1.367  0.020  1.367
 2VC  N05  C41  single    1.450  0.020  1.450
 2VC  C29  N28  aromatic  1.331  0.020  1.331
 2VC  C29  C30  aromatic  1.384  0.020  1.384
 2VC  C33  C21  single    1.527  0.020  1.527
 2VC  C06  N08  single    1.362  0.020  1.362
 2VC  N28  C27  aromatic  1.310  0.020  1.310
 2VC  N14  O13  single    1.379  0.020  1.379
 2VC  C30  C31  aromatic  1.386  0.020  1.386
 2VC  N08  C09  single    1.440  0.020  1.440
 2VC  C23  C22  double    1.325  0.020  1.325
 2VC  C23  S24  single    1.756  0.020  1.756
 2VC  N20  C21  single    1.448  0.020  1.448
 2VC  N20  C18  single    1.348  0.020  1.348
 2VC  C09  C18  single    1.537  0.020  1.537
 2VC  C09  C10  single    1.532  0.020  1.532
 2VC  C27  S24  single    1.806  0.020  1.806
 2VC  C27  N32  aromatic  1.315  0.020  1.315
 2VC  O25  S24  double    1.458  0.020  1.458
 2VC  C21  C22  single    1.501  0.020  1.501
 2VC  C18  O19  double    1.217  0.020  1.217
 2VC  O13  C12  single    1.423  0.020  1.423
 2VC  S24  O26  double    1.456  0.020  1.456
 2VC  C31  N32  aromatic  1.328  0.020  1.328
 2VC  C12  C11  single    1.515  0.020  1.515
 2VC  C10  C11  single    1.523  0.020  1.523
 2VC  C10  H1   single    0.970  0.020  1.090
 2VC  C10  H2   single    0.970  0.020  1.090
 2VC  C21  H3   single    0.970  0.020  1.090
 2VC  C22  H4   single    0.930  0.020  1.080
 2VC  C01  H6   single    0.970  0.020  1.090
 2VC  C01  H7   single    0.970  0.020  1.090
 2VC  C01  H8   single    0.970  0.020  1.090
 2VC  C03  H10  single    0.970  0.020  1.090
 2VC  C03  H11  single    0.970  0.020  1.090
 2VC  C04  H12  single    0.970  0.020  1.090
 2VC  C04  H13  single    0.970  0.020  1.090
 2VC  N08  H14  single    0.890  0.020  1.040
 2VC  C09  H15  single    0.970  0.020  1.090
 2VC  C11  H16  single    0.970  0.020  1.090
 2VC  C11  H17  single    0.970  0.020  1.090
 2VC  C12  H18  single    0.970  0.020  1.090
 2VC  C12  H19  single    0.970  0.020  1.090
 2VC  N14  H20  single    0.890  0.020  1.040
 2VC  N16  H21  single    0.890  0.020  1.040
 2VC  N16  H22  single    0.890  0.020  1.040
 2VC  N17  H23  single    0.890  0.020  1.040
 2VC  N20  H24  single    0.860  0.020  1.020
 2VC  C23  H25  single    0.930  0.020  1.080
 2VC  C29  H27  single    0.930  0.020  1.080
 2VC  C30  H28  single    0.930  0.020  1.080
 2VC  C31  H29  single    0.930  0.020  1.080
 2VC  C33  H30  single    0.970  0.020  1.090
 2VC  C33  H31  single    0.970  0.020  1.090
 2VC  C34  H32  single    0.970  0.020  1.090
 2VC  C34  H33  single    0.970  0.020  1.090
 2VC  C36  H34  single    0.930  0.020  1.080
 2VC  C37  H35  single    0.930  0.020  1.080
 2VC  C38  H36  single    0.930  0.020  1.080
 2VC  C39  H37  single    0.930  0.020  1.080
 2VC  C40  H38  single    0.930  0.020  1.080
 2VC  C41  H39  single    0.970  0.020  1.090
 2VC  C41  H40  single    0.970  0.020  1.090
 2VC  C42  H41  single    0.970  0.020  1.090
 2VC  C42  H42  single    0.970  0.020  1.090

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
 2VC  H2   C10  H1   107.32  3.000
 2VC  H2   C10  C11  108.05  3.000
 2VC  H1   C10  C11  109.85  3.000
 2VC  H2   C10  C09  108.56  3.000
 2VC  H1   C10  C09  110.29  3.000
 2VC  C11  C10  C09  112.58  3.000
 2VC  N17  C15  N16  121.57  3.000
 2VC  N16  C15  N14  111.91  3.000
 2VC  N17  C15  N14  126.26  3.000
 2VC  H3   C21  C33  109.33  3.000
 2VC  H3   C21  N20  108.18  3.000
 2VC  C33  C21  N20  110.34  3.000
 2VC  H3   C21  C22  109.59  3.000
 2VC  N20  C21  C22  108.62  3.000
 2VC  C33  C21  C22  110.73  3.000
 2VC  H4   C22  C23  120.67  3.000
 2VC  H4   C22  C21  116.03  3.000
 2VC  C23  C22  C21  123.29  3.000
 2VC  C42  N02  C03  110.18  3.000
 2VC  C42  N02  C01  111.75  3.000
 2VC  C03  N02  C01  111.57  3.000
 2VC  H11  C03  H10  107.11  3.000
 2VC  H11  C03  C04  108.51  3.000
 2VC  H10  C03  C04  108.82  3.000
 2VC  H11  C03  N02  109.17  3.000
 2VC  H10  C03  N02  111.75  3.000
 2VC  C04  C03  N02  111.35  3.000
 2VC  H13  C04  H12  107.32  3.000
 2VC  H13  C04  N05  110.36  3.000
 2VC  H12  C04  N05  111.87  3.000
 2VC  H13  C04  C03  109.85  3.000
 2VC  H12  C04  C03  107.10  3.000
 2VC  N05  C04  C03  110.25  3.000
 2VC  C41  N05  C06  118.70  3.000
 2VC  C41  N05  C04  113.02  3.000
 2VC  C06  N05  C04  125.61  3.000
 2VC  N08  C06  O07  120.59  3.000
 2VC  N08  C06  N05  117.36  3.000
 2VC  O07  C06  N05  122.04  3.000
 2VC  H14  N08  C09  116.06  3.000
 2VC  H14  N08  C06  120.89  3.000
 2VC  C09  N08  C06  119.91  3.000
 2VC  H15  C09  C18  104.67  3.000
 2VC  H15  C09  N08  105.40  3.000
 2VC  C18  C09  N08  109.69  3.000
 2VC  H15  C09  C10  106.99  3.000
 2VC  C18  C09  C10  115.70  3.000
 2VC  N08  C09  C10  113.44  3.000
 2VC  H17  C11  H16  107.20  3.000
 2VC  H17  C11  C12  109.81  3.000
 2VC  H16  C11  C12  109.60  3.000
 2VC  H17  C11  C10  109.95  3.000
 2VC  H16  C11  C10  109.90  3.000
 2VC  C12  C11  C10  110.33  3.000
 2VC  H19  C12  H18  107.71  3.000
 2VC  H19  C12  O13  110.25  3.000
 2VC  H18  C12  O13  110.14  3.000
 2VC  H19  C12  C11  110.53  3.000
 2VC  H18  C12  C11  110.42  3.000
 2VC  O13  C12  C11  107.80  3.000
 2VC  N14  O13  C12  110.49  3.000
 2VC  H20  N14  O13  108.97  3.000
 2VC  H20  N14  C15  114.54  3.000
 2VC  O13  N14  C15  113.54  3.000
 2VC  H22  N16  H21  113.16  3.000
 2VC  H22  N16  C15  114.46  3.000
 2VC  H21  N16  C15  118.23  3.000
 2VC  H23  N17  C15  110.57  3.000
 2VC  N20  C18  O19  122.65  3.000
 2VC  O19  C18  C09  120.67  3.000
 2VC  N20  C18  C09  116.49  3.000
 2VC  H24  N20  C18  119.32  3.000
 2VC  H24  N20  C21  116.68  3.000
 2VC  C18  N20  C21  122.56  3.000
 2VC  H25  C23  S24  115.23  3.000
 2VC  H25  C23  C22  124.39  3.000
 2VC  S24  C23  C22  120.37  3.000
 2VC  C27  S24  O26  107.83  3.000
 2VC  O26  S24  O25  119.83  3.000
 2VC  C27  S24  O25  106.67  3.000
 2VC  O26  S24  C23  109.89  3.000
 2VC  O25  S24  C23  108.14  3.000
 2VC  C27  S24  C23  103.18  3.000
 2VC  N32  C27  N28  128.97  3.000
 2VC  N32  C27  S24  114.17  3.000
 2VC  N28  C27  S24  116.84  3.000
 2VC  C29  N28  C27  115.28  3.000
 2VC  H27  C29  C30  121.36  3.000
 2VC  H27  C29  N28  116.98  3.000
 2VC  C30  C29  N28  121.66  3.000
 2VC  H28  C30  C31  121.53  3.000
 2VC  H28  C30  C29  121.37  3.000
 2VC  C31  C30  C29  117.09  3.000
 2VC  H29  C31  N32  117.12  3.000
 2VC  H29  C31  C30  121.43  3.000
 2VC  N32  C31  C30  121.46  3.000
 2VC  C31  N32  C27  115.51  3.000
 2VC  H31  C33  H30  106.29  3.000
 2VC  H31  C33  C34  109.58  3.000
 2VC  H30  C33  C34  110.18  3.000
 2VC  H31  C33  C21  108.55  3.000
 2VC  H30  C33  C21  109.52  3.000
 2VC  C34  C33  C21  112.52  3.000
 2VC  H33  C34  H32  106.69  3.000
 2VC  H33  C34  C35  109.63  3.000
 2VC  H32  C34  C35  109.96  3.000
 2VC  H33  C34  C33  109.84  3.000
 2VC  H32  C34  C33  108.94  3.000
 2VC  C35  C34  C33  111.66  3.000
 2VC  C40  C35  C36  118.45  3.000
 2VC  C40  C35  C34  120.71  3.000
 2VC  C36  C35  C34  120.81  3.000
 2VC  H34  C36  C37  119.57  3.000
 2VC  H34  C36  C35  119.54  3.000
 2VC  C37  C36  C35  120.89  3.000
 2VC  H35  C37  C38  120.10  3.000
 2VC  H35  C37  C36  119.77  3.000
 2VC  C38  C37  C36  120.13  3.000
 2VC  H36  C38  C39  120.22  3.000
 2VC  H36  C38  C37  120.26  3.000
 2VC  C39  C38  C37  119.51  3.000
 2VC  H37  C39  C40  119.80  3.000
 2VC  H37  C39  C38  120.08  3.000
 2VC  C40  C39  C38  120.12  3.000
 2VC  H38  C40  C39  119.68  3.000
 2VC  H38  C40  C35  119.42  3.000
 2VC  C39  C40  C35  120.90  3.000
 2VC  H40  C41  H39  107.72  3.000
 2VC  H40  C41  C42  109.36  3.000
 2VC  H39  C41  C42  109.85  3.000
 2VC  H40  C41  N05  110.18  3.000
 2VC  H39  C41  N05  109.18  3.000
 2VC  C42  C41  N05  110.49  3.000
 2VC  H42  C42  H41  107.18  3.000
 2VC  H42  C42  C41  109.24  3.000
 2VC  H41  C42  C41  108.77  3.000
 2VC  H42  C42  N02  111.70  3.000
 2VC  H41  C42  N02  109.07  3.000
 2VC  C41  C42  N02  110.77  3.000
 2VC  H8   C01  H7   107.78  3.000
 2VC  H8   C01  H6   107.78  3.000
 2VC  H7   C01  H6   107.85  3.000
 2VC  H8   C01  N02  113.17  3.000
 2VC  H7   C01  N02  110.09  3.000
 2VC  H6   C01  N02  109.99  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
 2VC  CONST_01  C30  C29  N28  C27     0.00   0.0  0
 2VC  CONST_02  C30  C31  N32  C27     0.00   0.0  0
 2VC  CONST_03  C31  C30  C29  N28     0.00   0.0  0
 2VC  CONST_04  C31  N32  C27  N28     0.00   0.0  0
 2VC  CONST_05  N32  C27  N28  C29     0.00   0.0  0
 2VC  CONST_06  N32  C31  C30  C29     0.00   0.0  0
 2VC  CONST_07  C38  C37  C36  C35     0.00   0.0  0
 2VC  CONST_08  C38  C39  C40  C35     0.00   0.0  0
 2VC  CONST_09  C39  C38  C37  C36     0.00   0.0  0
 2VC  CONST_10  C39  C40  C35  C36     0.00   0.0  0
 2VC  CONST_11  C40  C39  C38  C37     0.00   0.0  0
 2VC  CONST_12  C40  C35  C36  C37     0.00   0.0  0
 2VC  CONST_13  C29  N28  C27  S24   180.00   0.0  0
 2VC  CONST_14  C31  N32  C27  S24   180.00   0.0  0
 2VC  CONST_15  C37  C36  C35  C34   180.00   0.0  0
 2VC  CONST_16  C39  C40  C35  C34   180.00   0.0  0
 2VC  CONST_17  H27  C29  N28  C27   180.00   0.0  0
 2VC  CONST_18  H29  C31  N32  C27   180.00   0.0  0
 2VC  CONST_19  H28  C30  C29  N28   180.00   0.0  0
 2VC  CONST_20  H35  C37  C36  C35   180.00   0.0  0
 2VC  CONST_21  H37  C39  C40  C35   180.00   0.0  0
 2VC  CONST_22  H36  C38  C37  C36   180.00   0.0  0
 2VC  CONST_23  H38  C40  C35  C36   180.00   0.0  0
 2VC  CONST_24  H34  C36  C37  C38   180.00   0.0  0
 2VC  CONST_25  O07  C06  N05  C04   180.00   0.0  0
 2VC  CONST_26  C41  N05  C06  O07     0.00   0.0  0
 2VC  CONST_27  N08  C06  N05  C04     0.00   0.0  0
 2VC  CONST_28  C41  N05  C06  N08   180.00   0.0  0
 2VC  CONST_29  C09  N08  C06  N05   180.00   0.0  0
 2VC  CONST_30  H14  N08  C06  N05     0.00   0.0  0
 2VC  CONST_31  C09  C18  N20  C21   180.00   0.0  0
 2VC  CONST_32  O19  C18  N20  C21     0.00   0.0  0
 2VC  CONST_33  C09  N08  C06  O07     0.00   0.0  0
 2VC  CONST_35  N16  C15  N14  O13   180.00   0.0  0
 2VC  CONST_36  H24  N20  C18  C09     0.00   0.0  0
 2VC  CONST_37  H23  N17  C15  N14     0.00   0.0  0
 2VC  CONST_39  H22  N16  C15  N14   180.00   0.0  0
 2VC  Var_01    N05  C04  C03  N02    55.12  30.0  1
 2VC  Var_02    N05  C41  C42  N02   -56.15  30.0  1
 2VC  Var_03    C41  C42  N02  C03    58.54  30.0  1
 2VC  Var_04    C41  N05  C04  C03   -53.48  30.0  1
 2VC  Var_05    C42  N02  C03  C04   -58.24  30.0  1
 2VC  Var_06    C42  C41  N05  C04    54.23  30.0  1
 2VC  Var_07    N28  C27  S24  C23  -118.13  30.0  3
 2VC  Var_08    C36  C35  C34  C33   -94.61  30.0  2
 2VC  Var_09    H6   C01  N02  C03  -177.86  30.0  3
 2VC  Var_10    C35  C34  C33  C21   177.56  30.0  2
 2VC  Var_11    C27  S24  C23  C22   106.05  30.0  3
 2VC  Var_12    S24  C23  C22  C21   178.74   0.0  2
 2VC  Var_13    O13  C12  C11  C10  -179.01  30.0  1
 2VC  Var_14    C12  C11  C10  C09  -177.34  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
 2VC  chir_01  C21  C33  N20  C22  positiv
 2VC  chir_02  C09  N08  C18  C10  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
 2VC  plan-1  C21  0.020
 2VC  plan-1  C22  0.020
 2VC  plan-1  C23  0.020
 2VC  plan-1  S24  0.020
 2VC  plan-1  H4   0.020
 2VC  plan-1  H25  0.020
 2VC  plan-2  S24  0.020
 2VC  plan-2  C27  0.020
 2VC  plan-2  N28  0.020
 2VC  plan-2  C29  0.020
 2VC  plan-2  C30  0.020
 2VC  plan-2  C31  0.020
 2VC  plan-2  N32  0.020
 2VC  plan-2  H27  0.020
 2VC  plan-2  H28  0.020
 2VC  plan-2  H29  0.020
 2VC  plan-3  C34  0.020
 2VC  plan-3  C35  0.020
 2VC  plan-3  C36  0.020
 2VC  plan-3  C37  0.020
 2VC  plan-3  C38  0.020
 2VC  plan-3  C39  0.020
 2VC  plan-3  C40  0.020
 2VC  plan-3  H34  0.020
 2VC  plan-3  H35  0.020
 2VC  plan-3  H36  0.020
 2VC  plan-3  H37  0.020
 2VC  plan-3  H38  0.020
 2VC  plan-4  C04  0.020
 2VC  plan-4  N05  0.020
 2VC  plan-4  C06  0.020
 2VC  plan-4  O07  0.020
 2VC  plan-4  N08  0.020
 2VC  plan-4  C09  0.020
 2VC  plan-4  C41  0.020
 2VC  plan-4  H14  0.020
 2VC  plan-5  C21  0.020
 2VC  plan-5  C09  0.020
 2VC  plan-5  C18  0.020
 2VC  plan-5  O19  0.020
 2VC  plan-5  N20  0.020
 2VC  plan-5  H24  0.020
 2VC  plan-6  C15  0.020
 2VC  plan-6  O13  0.020
 2VC  plan-6  N14  0.020
 2VC  plan-6  N16  0.020
 2VC  plan-6  N17  0.020
 2VC  plan-6  H20  0.020
 2VC  plan-6  H21  0.020
 2VC  plan-6  H22  0.020
 2VC  plan-6  H23  0.020

