# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon May 25 19:31:08 2020
#   Inital geometry file: a 203 line input string
#   Ligand name: N-[(2S)-5-(carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phenyl-1-(phenylsulfonyl)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)c3ccccc3
#
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
 2V5  2V5  N-[(2S)-5-(carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-yl]amino}pentan-2-yl]-4-methylpiperazine-1-carboxamide  ligand  83  42  .  2022-03-10  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2V5
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
 2V5  C10  C  CH2   0  -0.460  -1.3243   1.3280  -1.7410
 2V5  C11  C  CH2   0  -0.473  -2.1268   2.5373  -2.1997
 2V5  C12  C  CH2   0  -0.110  -1.2894   3.4069  -3.1153
 2V5  C15  C  C     0   0.527  -0.9056   6.5068  -3.8513
 2V5  C18  C  C     0   0.589  -1.3361  -0.8097  -0.3106
 2V5  N02  N  NT    0  -0.414  -3.8520   0.1178   4.4904
 2V5  C03  C  CH2   0  -0.273  -4.4137  -0.2631   3.2062
 2V5  C04  C  CH2   0  -0.363  -4.6722   0.9712   2.3574
 2V5  N05  N  NT    0  -0.488  -3.4428   1.7263   2.1714
 2V5  C06  C  C     0   0.756  -2.5495   1.4901   1.1541
 2V5  O07  O  O     0  -0.522  -1.3852   1.8662   1.2115
 2V5  N08  N  NH1   0  -0.673  -3.0466   0.9012   0.0274
 2V5  C09  C  CH1   0  -0.218  -2.1658   0.3172  -0.9492
 2V5  O13  O  O2    0  -0.401  -2.0763   4.5236  -3.4982
 2V5  N14  N  NH1   0  -0.385  -1.3867   5.3153  -4.3881
 2V5  N16  N  NH2   0  -0.835  -0.4663   7.3664  -4.8287
 2V5  N17  N  N     0  -0.678  -0.7999   6.6581  -2.5906
 2V5  O19  O  O     0  -0.459  -1.5792  -1.2370   0.8017
 2V5  N20  N  NH1   0  -0.653  -0.3700  -1.3338  -1.0943
 2V5  C21  C  CH1   0  -0.161   0.5663  -2.3287  -0.6124
 2V5  C22  C  C1    0  -0.091   1.6671  -1.6220   0.1233
 2V5  C23  C  C1    0  -0.462   1.9887  -1.8707   1.3840
 2V5  S24  S  S     0   1.212   3.2829  -0.9789   2.1687
 2V5  O25  O  OS    0  -0.665   4.1925  -1.9343   2.7966
 2V5  O26  O  OS    0  -0.660   3.8279  -0.0098   1.2204
 2V5  C27  C  CR6   0  -0.183   2.4450  -0.0816   3.4483
 2V5  C28  C  CR16  0  -0.250   2.8147  -0.2732   4.7712
 2V5  C29  C  CR16  0  -0.243   2.1976   0.4876   5.7551
 2V5  C30  C  CR16  0  -0.240   1.2299   1.4201   5.4097
 2V5  C31  C  CR16  0  -0.245   0.8642   1.5925   4.0797
 2V5  C32  C  CR16  0  -0.209   1.4696   0.8410   3.0871
 2V5  C33  C  CH2   0  -0.441   1.1297  -3.1510  -1.7683
 2V5  C34  C  CH2   0  -0.512   0.0507  -3.9404  -2.5118
 2V5  C35  C  CR6   0   0.135   0.6497  -4.8294  -3.5655
 2V5  C36  C  CR16  0  -0.312   0.8277  -4.3712  -4.8689
 2V5  C37  C  CR16  0  -0.240   1.4170  -5.1780  -5.8337
 2V5  C38  C  CR16  0  -0.273   1.8394  -6.4603  -5.5070
 2V5  C39  C  CR16  0  -0.240   1.6680  -6.9279  -4.2102
 2V5  C40  C  CR16  0  -0.310   1.0788  -6.1170  -3.2494
 2V5  C41  C  CH2   0  -0.336  -2.9053   2.1230   3.4620
 2V5  C42  C  CH2   0  -0.284  -2.6375   0.8973   4.3215
 2V5  H1   H  HCH2  0   0.230  -0.9351   0.8247  -2.6314
 2V5  H2   H  HCH2  0   0.249  -0.4609   1.6519  -1.1600
 2V5  H3   H  HCH2  0   0.228  -3.0284   2.2101  -2.7262
 2V5  H4   H  HCH2  0   0.240  -2.4525   3.1183  -1.3347
 2V5  H5   H  HCH2  0   0.205  -0.3829   3.7397  -2.5977
 2V5  H6   H  HCH2  0   0.204  -0.9793   2.8416  -4.0019
 2V5  H7   H  HCH3  0   0.191  -2.8986  -1.7481   4.8927
 2V5  H8   H  HCH3  0   0.232  -3.2437  -0.7293   6.3000
 2V5  H9   H  HCH3  0   0.232  -4.5582  -1.5767   5.4862
 2V5  H12  H  HCH2  0   0.238  -5.3556  -0.7923   3.3720
 2V5  H13  H  HCH2  0   0.258  -5.1399   0.6979   1.4139
 2V5  H14  H  HCH2  0   0.255  -5.3886   1.6222   2.8652
 2V5  H15  H  HNH1  0   0.397  -3.9593   0.4845   0.0602
 2V5  H16  H  HCH1  0   0.296  -2.8267  -0.1735  -1.6712
 2V5  H17  H  HNH1  0   0.390  -1.9450   5.4222  -5.2261
 2V5  H18  H  HNH2  0   0.388  -0.8725   7.2853  -5.7482
 2V5  H19  H  HNH2  0   0.393  -0.3543   8.3252  -4.5428
 2V5  H20  H  H     0   0.320  -0.3643   7.5487  -2.3790
 2V5  H21  H  HNH1  0   0.405  -0.1648  -0.9050  -1.9831
 2V5  H22  H  HCH1  0   0.277   0.0379  -2.9962   0.0708
 2V5  H23  H  H     0   0.296   2.1964  -0.8580  -0.4385
 2V5  H25  H  H     0   0.327   1.5004  -2.6116   2.0069
 2V5  H27  H  HCR6  0   0.283   3.5704  -0.9992   5.0378
 2V5  H28  H  HCR6  0   0.272   2.4776   0.3505   6.7908
 2V5  H29  H  HCR6  0   0.271   0.7540   2.0138   6.1790
 2V5  H30  H  HCR6  0   0.279   0.1071   2.3153   3.8115
 2V5  H31  H  HCR6  0   0.284   1.1605   0.9669   2.0573
 2V5  H32  H  HCH2  0   0.247   1.6666  -2.4992  -2.4654
 2V5  H33  H  HCH2  0   0.263   1.8688  -3.8416  -1.3560
 2V5  H34  H  HCH2  0   0.249  -0.5107  -4.5419  -1.7920
 2V5  H35  H  HCH2  0   0.250  -0.6624  -3.2535  -2.9722
 2V5  H36  H  HCR6  0   0.246   0.4958  -3.3735  -5.1323
 2V5  H37  H  HCR6  0   0.253   1.5425  -4.8068  -6.8430
 2V5  H38  H  HCR6  0   0.253   2.2957  -7.0917  -6.2585
 2V5  H39  H  HCR6  0   0.253   1.9915  -7.9268  -3.9466
 2V5  H40  H  HCR6  0   0.246   0.9470  -6.4906  -2.2400
 2V5  H41  H  HCH2  0   0.267  -2.0008   2.7083   3.3290
 2V5  H42  H  HCH2  0   0.242  -3.6419   2.7631   3.9544
 2V5  H43  H  HCH2  0   0.234  -2.2795   1.2142   5.3050
 2V5  H44  H  HCH2  0   0.206  -1.8308   0.3055   3.8564
 2V5  H11  H  HCH2  0   0.205  -3.7440  -0.9417   2.6509
 2V5  C01  C  CH3   0  -0.515  -3.6223  -1.0393   5.3248

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
 2V5  C30  C31  aromatic  1.390  0.020  1.390
 2V5  C30  C29  aromatic  1.388  0.020  1.388
 2V5  C31  C32  aromatic  1.384  0.020  1.384
 2V5  C29  C28  aromatic  1.388  0.020  1.388
 2V5  C32  C27  aromatic  1.390  0.020  1.390
 2V5  C28  C27  aromatic  1.387  0.020  1.387
 2V5  C27  S24  single    1.773  0.020  1.773
 2V5  O25  S24  double    1.461  0.020  1.461
 2V5  S24  C23  single    1.757  0.020  1.757
 2V5  S24  O26  double    1.461  0.020  1.461
 2V5  C23  C22  double    1.325  0.020  1.325
 2V5  O13  N14  single    1.376  0.020  1.376
 2V5  O13  C12  single    1.419  0.020  1.419
 2V5  N17  C15  double    1.274  0.020  1.274
 2V5  C11  C12  single    1.515  0.020  1.515
 2V5  C11  C10  single    1.522  0.020  1.522
 2V5  N14  C15  single    1.393  0.020  1.393
 2V5  C15  N16  single    1.374  0.020  1.374
 2V5  C10  C09  single    1.535  0.020  1.535
 2V5  C22  C21  single    1.501  0.020  1.501
 2V5  N20  C21  single    1.449  0.020  1.449
 2V5  N20  C18  single    1.350  0.020  1.350
 2V5  C09  C18  single    1.538  0.020  1.538
 2V5  C09  N08  single    1.439  0.020  1.439
 2V5  C33  C21  single    1.526  0.020  1.526
 2V5  C33  C34  single    1.530  0.020  1.530
 2V5  C18  O19  double    1.216  0.020  1.216
 2V5  O07  C06  double    1.225  0.020  1.225
 2V5  C37  C36  aromatic  1.389  0.020  1.389
 2V5  C37  C38  aromatic  1.389  0.020  1.389
 2V5  C36  C35  aromatic  1.393  0.020  1.393
 2V5  N08  C06  single    1.365  0.020  1.365
 2V5  C38  C39  aromatic  1.389  0.020  1.389
 2V5  C06  N05  single    1.374  0.020  1.374
 2V5  C35  C34  single    1.503  0.020  1.503
 2V5  C35  C40  aromatic  1.394  0.020  1.394
 2V5  C39  C40  aromatic  1.388  0.020  1.388
 2V5  N05  C04  single    1.455  0.020  1.455
 2V5  N05  C41  single    1.453  0.020  1.453
 2V5  C04  C03  single    1.520  0.020  1.520
 2V5  C41  C42  single    1.521  0.020  1.521
 2V5  C03  N02  single    1.452  0.020  1.452
 2V5  C42  N02  single    1.453  0.020  1.453
 2V5  N02  C01  single    1.445  0.020  1.445
 2V5  C10  H1   single    0.970  0.020  1.090
 2V5  C10  H2   single    0.970  0.020  1.090
 2V5  C11  H3   single    0.970  0.020  1.090
 2V5  C11  H4   single    0.970  0.020  1.090
 2V5  C12  H5   single    0.970  0.020  1.090
 2V5  C12  H6   single    0.970  0.020  1.090
 2V5  C01  H7   single    0.970  0.020  1.090
 2V5  C01  H8   single    0.970  0.020  1.090
 2V5  C01  H9   single    0.970  0.020  1.090
 2V5  C03  H11  single    0.970  0.020  1.090
 2V5  C03  H12  single    0.970  0.020  1.090
 2V5  C04  H13  single    0.970  0.020  1.090
 2V5  C04  H14  single    0.970  0.020  1.090
 2V5  N08  H15  single    0.890  0.020  1.040
 2V5  C09  H16  single    0.970  0.020  1.090
 2V5  N14  H17  single    0.890  0.020  1.040
 2V5  N16  H18  single    0.890  0.020  1.040
 2V5  N16  H19  single    0.890  0.020  1.040
 2V5  N17  H20  single    0.890  0.020  1.040
 2V5  N20  H21  single    0.860  0.020  1.020
 2V5  C21  H22  single    0.970  0.020  1.090
 2V5  C22  H23  single    0.930  0.020  1.080
 2V5  C23  H25  single    0.930  0.020  1.080
 2V5  C28  H27  single    0.930  0.020  1.080
 2V5  C29  H28  single    0.930  0.020  1.080
 2V5  C30  H29  single    0.930  0.020  1.080
 2V5  C31  H30  single    0.930  0.020  1.080
 2V5  C32  H31  single    0.930  0.020  1.080
 2V5  C33  H32  single    0.970  0.020  1.090
 2V5  C33  H33  single    0.970  0.020  1.090
 2V5  C34  H34  single    0.970  0.020  1.090
 2V5  C34  H35  single    0.970  0.020  1.090
 2V5  C36  H36  single    0.930  0.020  1.080
 2V5  C37  H37  single    0.930  0.020  1.080
 2V5  C38  H38  single    0.930  0.020  1.080
 2V5  C39  H39  single    0.930  0.020  1.080
 2V5  C40  H40  single    0.930  0.020  1.080
 2V5  C41  H41  single    0.970  0.020  1.090
 2V5  C41  H42  single    0.970  0.020  1.090
 2V5  C42  H43  single    0.970  0.020  1.090
 2V5  C42  H44  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
 2V5  H2   C10  H1   106.78  3.000
 2V5  H2   C10  C09  110.79  3.000
 2V5  H1   C10  C09  108.17  3.000
 2V5  H2   C10  C11  110.01  3.000
 2V5  H1   C10  C11  107.93  3.000
 2V5  C09  C10  C11  112.92  3.000
 2V5  H4   C11  H3   107.14  3.000
 2V5  H4   C11  C12  109.77  3.000
 2V5  H3   C11  C12  109.65  3.000
 2V5  H4   C11  C10  109.96  3.000
 2V5  H3   C11  C10  109.99  3.000
 2V5  C12  C11  C10  110.28  3.000
 2V5  H6   C12  H5   107.74  3.000
 2V5  H6   C12  O13  110.15  3.000
 2V5  H5   C12  O13  110.32  3.000
 2V5  H6   C12  C11  110.43  3.000
 2V5  H5   C12  C11  110.25  3.000
 2V5  O13  C12  C11  107.95  3.000
 2V5  N17  C15  N16  127.10  3.000
 2V5  N16  C15  N14  111.81  3.000
 2V5  N17  C15  N14  120.77  3.000
 2V5  N20  C18  O19  122.52  3.000
 2V5  O19  C18  C09  121.96  3.000
 2V5  N20  C18  C09  115.43  3.000
 2V5  C42  N02  C03  111.17  3.000
 2V5  C42  N02  C01  111.34  3.000
 2V5  C03  N02  C01  111.22  3.000
 2V5  H12  C03  H11  107.55  3.000
 2V5  H12  C03  C04  109.35  3.000
 2V5  H11  C03  C04  108.76  3.000
 2V5  H12  C03  N02  109.04  3.000
 2V5  H11  C03  N02  111.81  3.000
 2V5  C04  C03  N02  110.27  3.000
 2V5  H14  C04  H13  105.71  3.000
 2V5  H14  C04  N05  107.71  3.000
 2V5  H13  C04  N05  112.51  3.000
 2V5  H14  C04  C03  109.61  3.000
 2V5  H13  C04  C03  110.69  3.000
 2V5  N05  C04  C03  110.43  3.000
 2V5  C41  N05  C06  117.64  3.000
 2V5  C41  N05  C04  109.92  3.000
 2V5  C06  N05  C04  123.70  3.000
 2V5  N08  C06  O07  121.15  3.000
 2V5  N08  C06  N05  116.64  3.000
 2V5  O07  C06  N05  122.04  3.000
 2V5  H15  N08  C09  114.22  3.000
 2V5  H15  N08  C06  118.89  3.000
 2V5  C09  N08  C06  120.82  3.000
 2V5  H16  C09  N08  105.07  3.000
 2V5  H16  C09  C18  105.72  3.000
 2V5  N08  C09  C18  110.23  3.000
 2V5  H16  C09  C10  106.61  3.000
 2V5  N08  C09  C10  114.73  3.000
 2V5  C18  C09  C10  113.63  3.000
 2V5  N14  O13  C12  110.45  3.000
 2V5  H17  N14  O13  108.63  3.000
 2V5  H17  N14  C15  114.78  3.000
 2V5  O13  N14  C15  114.59  3.000
 2V5  H19  N16  H18  112.35  3.000
 2V5  H19  N16  C15  115.43  3.000
 2V5  H18  N16  C15  118.01  3.000
 2V5  H20  N17  C15  110.27  3.000
 2V5  H21  N20  C21  116.99  3.000
 2V5  H21  N20  C18  119.50  3.000
 2V5  C21  N20  C18  122.42  3.000
 2V5  H22  C21  C33  108.86  3.000
 2V5  H22  C21  C22  109.65  3.000
 2V5  C33  C21  C22  110.74  3.000
 2V5  H22  C21  N20  108.38  3.000
 2V5  C33  C21  N20  110.90  3.000
 2V5  C22  C21  N20  108.28  3.000
 2V5  H23  C22  C23  120.41  3.000
 2V5  H23  C22  C21  115.79  3.000
 2V5  C23  C22  C21  123.79  3.000
 2V5  H25  C23  S24  114.97  3.000
 2V5  H25  C23  C22  124.46  3.000
 2V5  S24  C23  C22  120.57  3.000
 2V5  C27  S24  O26  107.99  3.000
 2V5  O26  S24  O25  118.71  3.000
 2V5  C27  S24  O25  108.35  3.000
 2V5  O26  S24  C23  108.76  3.000
 2V5  O25  S24  C23  108.58  3.000
 2V5  C27  S24  C23  103.36  3.000
 2V5  C32  C27  C28  121.77  3.000
 2V5  C28  C27  S24  119.51  3.000
 2V5  C32  C27  S24  118.67  3.000
 2V5  H27  C28  C29  120.24  3.000
 2V5  H27  C28  C27  120.95  3.000
 2V5  C29  C28  C27  118.81  3.000
 2V5  H28  C29  C30  120.27  3.000
 2V5  H28  C29  C28  119.61  3.000
 2V5  C30  C29  C28  120.11  3.000
 2V5  H29  C30  C31  119.77  3.000
 2V5  H29  C30  C29  119.90  3.000
 2V5  C31  C30  C29  120.33  3.000
 2V5  H30  C31  C32  119.44  3.000
 2V5  H30  C31  C30  120.31  3.000
 2V5  C32  C31  C30  120.25  3.000
 2V5  H31  C32  C31  119.61  3.000
 2V5  H31  C32  C27  121.64  3.000
 2V5  C31  C32  C27  118.73  3.000
 2V5  H33  C33  H32  106.55  3.000
 2V5  H33  C33  C34  109.54  3.000
 2V5  H32  C33  C34  110.10  3.000
 2V5  H33  C33  C21  107.73  3.000
 2V5  H32  C33  C21  110.02  3.000
 2V5  C34  C33  C21  112.68  3.000
 2V5  H35  C34  H34  106.77  3.000
 2V5  H35  C34  C35  109.67  3.000
 2V5  H34  C34  C35  109.93  3.000
 2V5  H35  C34  C33  109.93  3.000
 2V5  H34  C34  C33  109.04  3.000
 2V5  C35  C34  C33  111.39  3.000
 2V5  C40  C35  C36  118.47  3.000
 2V5  C40  C35  C34  120.67  3.000
 2V5  C36  C35  C34  120.82  3.000
 2V5  H36  C36  C37  119.73  3.000
 2V5  H36  C36  C35  119.40  3.000
 2V5  C37  C36  C35  120.87  3.000
 2V5  H37  C37  C38  120.04  3.000
 2V5  H37  C37  C36  119.83  3.000
 2V5  C38  C37  C36  120.13  3.000
 2V5  H38  C38  C39  120.25  3.000
 2V5  H38  C38  C37  120.22  3.000
 2V5  C39  C38  C37  119.52  3.000
 2V5  H39  C39  C40  119.82  3.000
 2V5  H39  C39  C38  120.07  3.000
 2V5  C40  C39  C38  120.12  3.000
 2V5  H40  C40  C39  119.64  3.000
 2V5  H40  C40  C35  119.47  3.000
 2V5  C39  C40  C35  120.89  3.000
 2V5  H42  C41  H41  107.51  3.000
 2V5  H42  C41  C42  109.64  3.000
 2V5  H41  C41  C42  110.92  3.000
 2V5  H42  C41  N05  108.10  3.000
 2V5  H41  C41  N05  110.28  3.000
 2V5  C42  C41  N05  110.31  3.000
 2V5  H44  C42  H43  107.17  3.000
 2V5  H44  C42  C41  108.83  3.000
 2V5  H43  C42  C41  109.42  3.000
 2V5  H44  C42  N02  111.86  3.000
 2V5  H43  C42  N02  108.94  3.000
 2V5  C41  C42  N02  110.54  3.000
 2V5  H9   C01  H8   107.78  3.000
 2V5  H9   C01  H7   107.74  3.000
 2V5  H8   C01  H7   107.79  3.000
 2V5  H9   C01  N02  110.09  3.000
 2V5  H8   C01  N02  110.11  3.000
 2V5  H7   C01  N02  113.16  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
 2V5  CONST_01  C30  C31  C32  C27     0.00   0.0  0
 2V5  CONST_02  C30  C29  C28  C27     0.00   0.0  0
 2V5  CONST_03  C31  C30  C29  C28     0.00   0.0  0
 2V5  CONST_04  C31  C32  C27  C28     0.00   0.0  0
 2V5  CONST_05  C32  C31  C30  C29     0.00   0.0  0
 2V5  CONST_06  C32  C27  C28  C29     0.00   0.0  0
 2V5  CONST_07  C38  C37  C36  C35     0.00   0.0  0
 2V5  CONST_08  C38  C39  C40  C35     0.00   0.0  0
 2V5  CONST_09  C39  C38  C37  C36     0.00   0.0  0
 2V5  CONST_10  C39  C40  C35  C36     0.00   0.0  0
 2V5  CONST_11  C40  C35  C36  C37     0.00   0.0  0
 2V5  CONST_12  C40  C39  C38  C37     0.00   0.0  0
 2V5  CONST_13  C31  C32  C27  S24   180.00   0.0  0
 2V5  CONST_14  C29  C28  C27  S24   180.00   0.0  0
 2V5  CONST_15  C37  C36  C35  C34   180.00   0.0  0
 2V5  CONST_16  C39  C40  C35  C34   180.00   0.0  0
 2V5  CONST_17  H30  C31  C32  C27   180.00   0.0  0
 2V5  CONST_18  H28  C29  C28  C27   180.00   0.0  0
 2V5  CONST_19  H29  C30  C29  C28   180.00   0.0  0
 2V5  CONST_20  H31  C32  C27  C28   180.00   0.0  0
 2V5  CONST_21  H27  C28  C29  C30   180.00   0.0  0
 2V5  CONST_22  H37  C37  C36  C35   180.00   0.0  0
 2V5  CONST_23  H39  C39  C40  C35   180.00   0.0  0
 2V5  CONST_24  H38  C38  C37  C36   180.00   0.0  0
 2V5  CONST_25  H40  C40  C35  C36   180.00   0.0  0
 2V5  CONST_26  H36  C36  C37  C38   180.00   0.0  0
 2V5  CONST_30  C41  N05  C06  N08   180.00   0.0  0
 2V5  CONST_32  H15  N08  C06  N05     0.00   0.0  0
 2V5  CONST_34  C21  N20  C18  C09   180.00   0.0  0
 2V5  CONST_35  C21  N20  C18  O19     0.00   0.0  0
 2V5  CONST_37  N16  C15  N14  O13   180.00   0.0  0
 2V5  CONST_38  H21  N20  C18  C09     0.00   0.0  0
 2V5  CONST_39  H20  N17  C15  N14   180.00   0.0  0
 2V5  Var_01    N05  C04  C03  N02    57.61  30.0  1
 2V5  Var_02    N05  C41  C42  N02   -57.32  30.0  1
 2V5  Var_03    C41  N05  C04  C03   -58.82  30.0  1
 2V5  Var_04    C41  C42  N02  C03    56.40  30.0  1
 2V5  Var_05    C42  C41  N05  C04    58.55  30.0  1
 2V5  Var_06    C42  N02  C03  C04   -56.44  30.0  1
 2V5  Var_07    C32  C27  S24  C23   -61.53  30.0  3
 2V5  Var_08    C36  C35  C34  C33   -90.57  30.0  2
 2V5  Var_09    H7   C01  N02  C03    61.88  30.0  3
 2V5  Var_10    C35  C34  C33  C21  -175.09  30.0  3
 2V5  Var_11    C27  S24  C23  C22   115.41  30.0  2
 2V5  Var_12    S24  C23  C22  C21  -179.31   0.0  2
 2V5  Var_13    O13  C12  C11  C10  -179.28  30.0  3
 2V5  Var_14    C15  N14  O13  C12  -105.83  30.0  3
 2V5  Var_15    C09  C10  C11  C12  -173.01  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
 2V5  chir_01  C09  C10  C18  N08  negativ
 2V5  chir_02  C21  N20  C22  C33  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
 2V5  plan-1  C21  0.020
 2V5  plan-1  C22  0.020
 2V5  plan-1  C23  0.020
 2V5  plan-1  S24  0.020
 2V5  plan-1  H23  0.020
 2V5  plan-1  H25  0.020
 2V5  plan-2  S24  0.020
 2V5  plan-2  C27  0.020
 2V5  plan-2  C28  0.020
 2V5  plan-2  C29  0.020
 2V5  plan-2  C30  0.020
 2V5  plan-2  C31  0.020
 2V5  plan-2  C32  0.020
 2V5  plan-2  H27  0.020
 2V5  plan-2  H28  0.020
 2V5  plan-2  H29  0.020
 2V5  plan-2  H30  0.020
 2V5  plan-2  H31  0.020
 2V5  plan-3  C34  0.020
 2V5  plan-3  C35  0.020
 2V5  plan-3  C36  0.020
 2V5  plan-3  C37  0.020
 2V5  plan-3  C38  0.020
 2V5  plan-3  C39  0.020
 2V5  plan-3  C40  0.020
 2V5  plan-3  H36  0.020
 2V5  plan-3  H37  0.020
 2V5  plan-3  H38  0.020
 2V5  plan-3  H39  0.020
 2V5  plan-3  H40  0.020
 2V5  plan-4  C04  0.020
 2V5  plan-4  N05  0.020
 2V5  plan-4  C06  0.020
 2V5  plan-4  O07  0.020
 2V5  plan-4  N08  0.020
 2V5  plan-4  C09  0.020
 2V5  plan-4  C41  0.020
 2V5  plan-4  H15  0.020
 2V5  plan-5  C18  0.020
 2V5  plan-5  C09  0.020
 2V5  plan-5  O19  0.020
 2V5  plan-5  N20  0.020
 2V5  plan-5  C21  0.020
 2V5  plan-5  H21  0.020
 2V5  plan-6  C15  0.020
 2V5  plan-6  O13  0.020
 2V5  plan-6  N14  0.020
 2V5  plan-6  N16  0.020
 2V5  plan-6  N17  0.020
 2V5  plan-6  H17  0.020
 2V5  plan-6  H18  0.020
 2V5  plan-6  H19  0.020
 2V5  plan-6  H20  0.020

