# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 01:14:54 2020
#   Inital geometry file: a 181 line input string
#   Ligand name: 2-[(4-{2-[(4-cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC3CCCCC3)cc1)C(O)=O
#
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
 2VN  2VN  '2-[(4-{2-[(4-cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid'  ligand  80  35  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2VN
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
 2VN  C26  C  CT     0  -0.316   7.5490  -0.7569   0.2113
 2VN  C1   C  CH2    0  -0.439  -4.7920   4.2509   1.2951
 2VN  C10  C  CH2    0  -0.419  -3.0386  -0.6235  -0.2115
 2VN  C11  C  CH2    0  -0.429  -3.9360  -1.6980   0.3884
 2VN  C12  C  CH2    0  -0.402  -4.7192  -2.4574  -0.6759
 2VN  C13  C  CH1    0  -0.222  -5.7268  -3.4722  -0.1387
 2VN  C14  C  CH2    0  -0.421  -5.0651  -4.6010   0.6538
 2VN  C15  C  CH2    0  -0.428  -6.0836  -5.6256   1.1465
 2VN  C16  C  CH2    0  -0.428  -6.9084  -6.1948  -0.0025
 2VN  C17  C  CH2    0  -0.430  -7.5819  -5.0782  -0.7936
 2VN  C18  C  CH2    0  -0.413  -6.5597  -4.0560  -1.2806
 2VN  C2   C  CH1    0  -0.053  -3.6450   4.0572   0.3062
 2VN  C20  C  C      0   0.122   2.3398   0.4550   0.5435
 2VN  C21  C  C1     0  -0.304   2.7446  -0.8564   0.7813
 2VN  C22  C  C1     0  -0.225   3.9583  -1.3279   0.3029
 2VN  C23  C  C      0  -0.131   4.8047  -0.4958  -0.4272
 2VN  C24  C  C1     0  -0.227   4.4004   0.8149  -0.6739
 2VN  C25  C  C1     0  -0.300   3.1868   1.2826  -0.1907
 2VN  C27  C  C      0   0.471   8.8774  -1.3699  -0.3097
 2VN  C28  C  CH3    0  -0.626   7.1440  -1.3994   1.5306
 2VN  C29  C  CH3    0  -0.626   7.7175   0.7478   0.3877
 2VN  C3   C  CH2    0  -0.426  -4.1190   4.2966  -1.1281
 2VN  C4   C  CH2    0  -0.438  -4.7567   5.6740  -1.2828
 2VN  C55  C  CH2    0  -0.431  -5.9022   5.8657  -0.2943
 2VN  C6   C  CH2    0  -0.436  -5.4337   5.6258   1.1370
 2VN  C7   C  C      0   0.744  -1.7771   2.4600   0.1658
 2VN  C8   C  CH2    0  -0.296  -0.0442   0.7912  -0.1147
 2VN  C9   C  CH2    0  -0.350  -2.2188   0.1103   0.8446
 2VN  N2   N  NT     0  -0.489  -1.3816   1.1611   0.2973
 2VN  N1   N  NH1    0  -0.698  -3.0727   2.7369   0.4846
 2VN  O2   O  OC    -1  -0.599   9.8398  -1.3021   0.4740
 2VN  O1   O  O      0  -0.554  -0.9950   3.3369  -0.1958
 2VN  O3   O  O      0  -0.589   8.8706  -1.8588  -1.4547
 2VN  S1   S  S2     0  -0.027   6.3159  -1.1270  -1.1111
 2VN  H2   H  HCH2   0   0.213  -5.5481   3.4741   1.1291
 2VN  H1   H  HCH2   0   0.236  -4.4230   4.1176   2.3151
 2VN  H18  H  HCH2   0   0.226  -2.3574  -1.0770  -0.9388
 2VN  H17  H  HCH2   0   0.217  -3.6483   0.0935  -0.7719
 2VN  H20  H  HCH2   0   0.222  -3.3246  -2.3903   0.9748
 2VN  H19  H  HCH2   0   0.213  -4.6353  -1.2343   1.0931
 2VN  H22  H  HCH2   0   0.214  -5.2552  -1.7321  -1.2989
 2VN  H21  H  HCH2   0   0.206  -4.0171  -2.9679  -1.3462
 2VN  H23  H  HCH1   0   0.200  -6.4122  -2.9432   0.5393
 2VN  H24  H  HCH2   0   0.201  -4.3270  -5.0992   0.0128
 2VN  H25  H  HCH2   0   0.227  -4.5121  -4.1981   1.5062
 2VN  H26  H  HCH2   0   0.223  -5.5757  -6.4291   1.6856
 2VN  H27  H  HCH2   0   0.206  -6.7540  -5.1441   1.8674
 2VN  H28  H  HCH2   0   0.206  -6.2528  -6.7645  -0.6703
 2VN  H29  H  HCH2   0   0.223  -7.6544  -6.8978   0.3769
 2VN  H31  H  HCH2   0   0.223  -8.1314  -5.4922  -1.6430
 2VN  H30  H  HCH2   0   0.206  -8.3228  -4.5793  -0.1590
 2VN  H32  H  HCH2   0   0.221  -7.0605  -3.2487  -1.8231
 2VN  H33  H  HCH2   0   0.202  -5.8851  -4.5387  -1.9987
 2VN  H35  H  HCH2   0   0.245   0.6710   0.3756   1.8778
 2VN  H34  H  HCH2   0   0.251   1.0480   1.9918   1.2945
 2VN  H3   H  HCH1   0   0.232  -2.8668   4.7882   0.5397
 2VN  HK6  H  H      0   0.247   2.1030  -1.5197   1.3501
 2VN  HL7  H  H      0   0.258   4.2529  -2.3514   0.4981
 2VN  HL8  H  H      0   0.258   5.0385   1.4720  -1.2511
 2VN  HK9  H  H      0   0.247   2.8933   2.3066  -0.3921
 2VN  HJ2  H  HCH3   0   0.226   7.0024  -2.4764   1.4301
 2VN  HJ1  H  HCH3   0   0.232   7.9221  -1.2258   2.2746
 2VN  HJ0  H  HCH3   0   0.228   6.2157  -0.9714   1.9117
 2VN  HJ4  H  HCH3   0   0.230   6.7896   1.2167   0.7199
 2VN  HJ5  H  HCH3   0   0.230   8.4783   0.9475   1.1441
 2VN  HJ3  H  HCH3   0   0.228   8.0243   1.2309  -0.5409
 2VN  H4   H  HCH2   0   0.233  -3.2775   4.1850  -1.8157
 2VN  H5   H  HCH2   0   0.207  -4.8524   3.5252  -1.3905
 2VN  H7   H  HCH2   0   0.212  -3.9993   6.4471  -1.1141
 2VN  H6   H  HCH2   0   0.230  -5.1099   5.8080  -2.3079
 2VN  H9   H  HCH2   0   0.228  -6.3233   6.8694  -0.3900
 2VN  H8   H  HCH2   0   0.210  -6.7085   5.1641  -0.5352
 2VN  H11  H  HCH2   0   0.231  -6.2676   5.7276   1.8350
 2VN  H10  H  HCH2   0   0.213  -4.7024   6.3937   1.4113
 2VN  H14  H  HCH2   0   0.253   0.2570   1.3856  -0.9772
 2VN  H13  H  HCH2   0   0.248  -0.0709  -0.2488  -0.4488
 2VN  H16  H  HCH2   0   0.245  -2.8660   0.5185   1.6246
 2VN  H15  H  HCH2   0   0.259  -1.5685  -0.6020   1.3587
 2VN  H12  H  HNH1   0   0.389  -3.7411   1.9847   0.5270
 2VN  C19  C  CH2    0  -0.516   0.9955   0.9418   1.0010

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
 2VN  C10  C9   single    1.525  0.020  1.525
 2VN  C10  C11  single    1.523  0.020  1.523
 2VN  C14  C15  single    1.526  0.020  1.526
 2VN  C14  C13  single    1.530  0.020  1.530
 2VN  N1   C2   single    1.450  0.020  1.450
 2VN  N1   C7   single    1.363  0.020  1.363
 2VN  C9   N2   single    1.451  0.020  1.451
 2VN  O3   C27  deloc     1.245  0.020  1.245
 2VN  C3   C2   single    1.529  0.020  1.529
 2VN  C3   C4   single    1.526  0.020  1.526
 2VN  C11  C12  single    1.524  0.020  1.524
 2VN  C15  C16  single    1.525  0.020  1.525
 2VN  C2   C1   single    1.527  0.020  1.527
 2VN  O2   C27  deloc     1.243  0.020  1.243
 2VN  C27  C26  single    1.553  0.020  1.553
 2VN  C13  C12  single    1.528  0.020  1.528
 2VN  C13  C18  single    1.529  0.020  1.529
 2VN  C7   O1   double    1.229  0.020  1.229
 2VN  C7   N2   single    1.364  0.020  1.364
 2VN  C29  C26  single    1.524  0.020  1.524
 2VN  C28  C26  single    1.522  0.020  1.522
 2VN  N2   C8   single    1.447  0.020  1.447
 2VN  C26  S1   single    1.846  0.020  1.846
 2VN  C4   C55  single    1.525  0.020  1.525
 2VN  C16  C17  single    1.525  0.020  1.525
 2VN  C18  C17  single    1.525  0.020  1.525
 2VN  C1   C6   single    1.525  0.020  1.525
 2VN  C8   C19  single    1.532  0.020  1.532
 2VN  C55  C6   single    1.525  0.020  1.525
 2VN  S1   C23  single    1.775  0.020  1.775
 2VN  C22  C23  aromatic  1.393  0.020  1.393
 2VN  C22  C21  aromatic  1.387  0.020  1.387
 2VN  C23  C24  aromatic  1.394  0.020  1.394
 2VN  C21  C20  aromatic  1.393  0.020  1.393
 2VN  C24  C25  aromatic  1.387  0.020  1.387
 2VN  C20  C25  aromatic  1.393  0.020  1.393
 2VN  C20  C19  single    1.501  0.020  1.501
 2VN  C1   H2   single    0.970  0.020  1.090
 2VN  C1   H1   single    0.970  0.020  1.090
 2VN  C10  H18  single    0.970  0.020  1.090
 2VN  C10  H17  single    0.970  0.020  1.090
 2VN  C11  H20  single    0.970  0.020  1.090
 2VN  C11  H19  single    0.970  0.020  1.090
 2VN  C12  H22  single    0.970  0.020  1.090
 2VN  C12  H21  single    0.970  0.020  1.090
 2VN  C13  H23  single    0.970  0.020  1.090
 2VN  C14  H24  single    0.970  0.020  1.090
 2VN  C14  H25  single    0.970  0.020  1.090
 2VN  C15  H26  single    0.970  0.020  1.090
 2VN  C15  H27  single    0.970  0.020  1.090
 2VN  C16  H28  single    0.970  0.020  1.090
 2VN  C16  H29  single    0.970  0.020  1.090
 2VN  C17  H31  single    0.970  0.020  1.090
 2VN  C17  H30  single    0.970  0.020  1.090
 2VN  C18  H32  single    0.970  0.020  1.090
 2VN  C18  H33  single    0.970  0.020  1.090
 2VN  C19  H35  single    0.970  0.020  1.090
 2VN  C19  H34  single    0.970  0.020  1.090
 2VN  C2   H3   single    0.970  0.020  1.090
 2VN  C21  HK6  single    0.930  0.020  1.080
 2VN  C22  HL7  single    0.930  0.020  1.080
 2VN  C24  HL8  single    0.930  0.020  1.080
 2VN  C25  HK9  single    0.930  0.020  1.080
 2VN  C28  HJ2  single    0.970  0.020  1.090
 2VN  C28  HJ1  single    0.970  0.020  1.090
 2VN  C28  HJ0  single    0.970  0.020  1.090
 2VN  C29  HJ4  single    0.970  0.020  1.090
 2VN  C29  HJ5  single    0.970  0.020  1.090
 2VN  C29  HJ3  single    0.970  0.020  1.090
 2VN  C3   H4   single    0.970  0.020  1.090
 2VN  C3   H5   single    0.970  0.020  1.090
 2VN  C4   H7   single    0.970  0.020  1.090
 2VN  C4   H6   single    0.970  0.020  1.090
 2VN  C55  H9   single    0.970  0.020  1.090
 2VN  C55  H8   single    0.970  0.020  1.090
 2VN  C6   H11  single    0.970  0.020  1.090
 2VN  C6   H10  single    0.970  0.020  1.090
 2VN  C8   H14  single    0.970  0.020  1.090
 2VN  C8   H13  single    0.970  0.020  1.090
 2VN  C9   H16  single    0.970  0.020  1.090
 2VN  C9   H15  single    0.970  0.020  1.090
 2VN  N1   H12  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
 2VN  S1   C26  C29  110.78  3.000
 2VN  S1   C26  C28  111.01  3.000
 2VN  C29  C26  C28  110.22  3.000
 2VN  S1   C26  C27  104.60  3.000
 2VN  C28  C26  C27  110.59  3.000
 2VN  C29  C26  C27  109.51  3.000
 2VN  H1   C1   H2   106.72  3.000
 2VN  H1   C1   C6   110.41  3.000
 2VN  H2   C1   C6   109.44  3.000
 2VN  H1   C1   C2   109.59  3.000
 2VN  H2   C1   C2   109.27  3.000
 2VN  C6   C1   C2   111.30  3.000
 2VN  H17  C10  H18  106.12  3.000
 2VN  H17  C10  C9   109.78  3.000
 2VN  H18  C10  C9   108.95  3.000
 2VN  H17  C10  C11  109.60  3.000
 2VN  H18  C10  C11  109.64  3.000
 2VN  C9   C10  C11  112.54  3.000
 2VN  H19  C11  H20  106.24  3.000
 2VN  H19  C11  C12  109.39  3.000
 2VN  H20  C11  C12  110.26  3.000
 2VN  H19  C11  C10  109.32  3.000
 2VN  H20  C11  C10  109.16  3.000
 2VN  C12  C11  C10  112.28  3.000
 2VN  H21  C12  H22  105.89  3.000
 2VN  H21  C12  C13  109.14  3.000
 2VN  H22  C12  C13  108.47  3.000
 2VN  H21  C12  C11  109.26  3.000
 2VN  H22  C12  C11  108.58  3.000
 2VN  C13  C12  C11  115.11  3.000
 2VN  H23  C13  C18  107.73  3.000
 2VN  H23  C13  C14  107.77  3.000
 2VN  C18  C13  C14  109.92  3.000
 2VN  H23  C13  C12  107.96  3.000
 2VN  C18  C13  C12  110.50  3.000
 2VN  C14  C13  C12  112.78  3.000
 2VN  H25  C14  H24  106.42  3.000
 2VN  H25  C14  C15  109.47  3.000
 2VN  H24  C14  C15  109.43  3.000
 2VN  H25  C14  C13  110.54  3.000
 2VN  H24  C14  C13  108.87  3.000
 2VN  C15  C14  C13  111.96  3.000
 2VN  H27  C15  H26  106.44  3.000
 2VN  H27  C15  C16  109.20  3.000
 2VN  H26  C15  C16  110.41  3.000
 2VN  H27  C15  C14  109.00  3.000
 2VN  H26  C15  C14  110.04  3.000
 2VN  C16  C15  C14  111.61  3.000
 2VN  H29  C16  H28  106.59  3.000
 2VN  H29  C16  C17  110.46  3.000
 2VN  H28  C16  C17  109.20  3.000
 2VN  H29  C16  C15  110.35  3.000
 2VN  H28  C16  C15  109.25  3.000
 2VN  C17  C16  C15  110.88  3.000
 2VN  H30  C17  H31  106.42  3.000
 2VN  H30  C17  C18  109.45  3.000
 2VN  H31  C17  C18  110.04  3.000
 2VN  H30  C17  C16  109.36  3.000
 2VN  H31  C17  C16  110.35  3.000
 2VN  C18  C17  C16  111.12  3.000
 2VN  H33  C18  H32  106.35  3.000
 2VN  H33  C18  C17  109.03  3.000
 2VN  H32  C18  C17  110.25  3.000
 2VN  H33  C18  C13  108.77  3.000
 2VN  H32  C18  C13  109.75  3.000
 2VN  C17  C18  C13  112.49  3.000
 2VN  H3   C2   N1   107.56  3.000
 2VN  H3   C2   C3   108.44  3.000
 2VN  N1   C2   C3   112.35  3.000
 2VN  H3   C2   C1   108.16  3.000
 2VN  C3   C2   C1   110.78  3.000
 2VN  N1   C2   C1   109.41  3.000
 2VN  C25  C20  C21  118.19  3.000
 2VN  C25  C20  C19  120.82  3.000
 2VN  C21  C20  C19  120.90  3.000
 2VN  HK6  C21  C22  119.40  3.000
 2VN  HK6  C21  C20  119.58  3.000
 2VN  C22  C21  C20  121.02  3.000
 2VN  HL7  C22  C23  119.58  3.000
 2VN  HL7  C22  C21  119.81  3.000
 2VN  C23  C22  C21  120.61  3.000
 2VN  S1   C23  C24  120.88  3.000
 2VN  C24  C23  C22  118.56  3.000
 2VN  S1   C23  C22  120.44  3.000
 2VN  HL8  C24  C25  119.78  3.000
 2VN  HL8  C24  C23  119.62  3.000
 2VN  C25  C24  C23  120.60  3.000
 2VN  HK9  C25  C24  119.37  3.000
 2VN  HK9  C25  C20  119.62  3.000
 2VN  C24  C25  C20  121.00  3.000
 2VN  O3   C27  O2   127.27  3.000
 2VN  O2   C27  C26  115.41  3.000
 2VN  O3   C27  C26  117.31  3.000
 2VN  HJ0  C28  HJ1  107.84  3.000
 2VN  HJ0  C28  HJ2  108.00  3.000
 2VN  HJ1  C28  HJ2  108.22  3.000
 2VN  HJ0  C28  C26  111.32  3.000
 2VN  HJ1  C28  C26  109.53  3.000
 2VN  HJ2  C28  C26  111.80  3.000
 2VN  HJ3  C29  HJ5  108.24  3.000
 2VN  HJ3  C29  HJ4  107.94  3.000
 2VN  HJ5  C29  HJ4  107.65  3.000
 2VN  HJ3  C29  C26  111.70  3.000
 2VN  HJ5  C29  C26  109.75  3.000
 2VN  HJ4  C29  C26  111.43  3.000
 2VN  H5   C3   H4   107.02  3.000
 2VN  H5   C3   C4   109.35  3.000
 2VN  H4   C3   C4   110.51  3.000
 2VN  H5   C3   C2   108.76  3.000
 2VN  H4   C3   C2   109.61  3.000
 2VN  C4   C3   C2   111.46  3.000
 2VN  H6   C4   H7   106.35  3.000
 2VN  H6   C4   C55  110.48  3.000
 2VN  H7   C4   C55  109.32  3.000
 2VN  H6   C4   C3   109.93  3.000
 2VN  H7   C4   C3   109.42  3.000
 2VN  C55  C4   C3   111.21  3.000
 2VN  H8   C55  H9   106.59  3.000
 2VN  H8   C55  C6   109.37  3.000
 2VN  H9   C55  C6   110.19  3.000
 2VN  H8   C55  C4   109.25  3.000
 2VN  H9   C55  C4   110.38  3.000
 2VN  C6   C55  C4   110.96  3.000
 2VN  H10  C6   H11  106.52  3.000
 2VN  H10  C6   C55  109.26  3.000
 2VN  H11  C6   C55  110.52  3.000
 2VN  H10  C6   C1   108.97  3.000
 2VN  H11  C6   C1   109.81  3.000
 2VN  C55  C6   C1   111.61  3.000
 2VN  O1   C7   N1   121.92  3.000
 2VN  O1   C7   N2   121.54  3.000
 2VN  N1   C7   N2   116.53  3.000
 2VN  H13  C8   H14  106.49  3.000
 2VN  H13  C8   N2   107.92  3.000
 2VN  H14  C8   N2   109.95  3.000
 2VN  H13  C8   C19  109.43  3.000
 2VN  H14  C8   C19  109.58  3.000
 2VN  N2   C8   C19  113.24  3.000
 2VN  H15  C9   H16  105.08  3.000
 2VN  H15  C9   N2   107.82  3.000
 2VN  H16  C9   N2   109.92  3.000
 2VN  H15  C9   C10  109.39  3.000
 2VN  H16  C9   C10  110.84  3.000
 2VN  N2   C9   C10  113.42  3.000
 2VN  C9   N2   C8   117.10  3.000
 2VN  C8   N2   C7   118.93  3.000
 2VN  C9   N2   C7   123.96  3.000
 2VN  H12  N1   C7   119.28  3.000
 2VN  H12  N1   C2   115.04  3.000
 2VN  C7   N1   C2   122.11  3.000
 2VN  C23  S1   C26  102.80  3.000
 2VN  H34  C19  H35  107.27  3.000
 2VN  H34  C19  C8   108.84  3.000
 2VN  H35  C19  C8   109.38  3.000
 2VN  H34  C19  C20  110.54  3.000
 2VN  H35  C19  C20  110.02  3.000
 2VN  C8   C19  C20  110.72  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
 2VN  CONST_01  C23  C22  C21  C20     0.00   0.0  0
 2VN  CONST_02  C23  C24  C25  C20     0.00   0.0  0
 2VN  CONST_03  C24  C23  C22  C21     0.00   0.0  0
 2VN  CONST_04  C24  C25  C20  C21     0.00   0.0  0
 2VN  CONST_05  C25  C24  C23  C22     0.00   0.0  0
 2VN  CONST_06  C25  C20  C21  C22     0.00   0.0  0
 2VN  CONST_07  C22  C21  C20  C19   180.00   0.0  0
 2VN  CONST_08  C24  C25  C20  C19   180.00   0.0  0
 2VN  CONST_09  S1   C23  C22  C21   180.00   0.0  0
 2VN  CONST_10  S1   C23  C24  C25   180.00   0.0  0
 2VN  CONST_11  HL7  C22  C21  C20   180.00   0.0  0
 2VN  CONST_12  HL8  C24  C25  C20   180.00   0.0  0
 2VN  CONST_13  HK9  C25  C20  C21   180.00   0.0  0
 2VN  CONST_14  HK6  C21  C22  C23   180.00   0.0  0
 2VN  CONST_15  O1   C7   N1   C2      0.00   0.0  0
 2VN  CONST_16  N2   C7   N1   C2    180.00   0.0  0
 2VN  CONST_17  O1   C7   N2   C8      0.00   0.0  0
 2VN  CONST_18  O1   C7   N2   C9    180.00   0.0  0
 2VN  CONST_19  N1   C7   N2   C8    180.00   0.0  0
 2VN  CONST_20  N1   C7   N2   C9      0.00   0.0  0
 2VN  Var_01    C4   C55  C6   C1    -55.33  30.0  1
 2VN  Var_02    C16  C15  C14  C13    55.64  30.0  1
 2VN  Var_03    C16  C17  C18  C13   -55.67  30.0  1
 2VN  Var_04    C17  C16  C15  C14   -55.22  30.0  1
 2VN  Var_05    C18  C17  C16  C15    54.95  30.0  1
 2VN  Var_06    C55  C4   C3   C2    -55.80  30.0  1
 2VN  Var_07    C55  C6   C1   C2     55.48  30.0  1
 2VN  Var_08    C6   C55  C4   C3     55.35  30.0  1
 2VN  Var_09    C22  C23  S1   C26   -92.59  30.0  2
 2VN  Var_10    C8   C19  C20  C21   -93.38  30.0  2
 2VN  Var_11    C13  C12  C11  C10  -175.15  30.0  3
 2VN  Var_12    N2   C8   C19  C20   176.08  30.0  2
 2VN  Var_13    C27  C26  S1   C23   176.75  30.0  2
 2VN  Var_14    C7   N2   C9   C10    91.02  30.0  3
 2VN  Var_15    N2   C9   C10  C11  -178.55  30.0  3
 2VN  Var_16    C9   C10  C11  C12  -178.18  30.0  1
 2VN  Var_17    C9   N2   C8   C19   -90.58  30.0  1
 2VN  Var_18    O3   C27  C26  C28   124.28  30.0  3
 2VN  Var_19    HJ4  C29  C26  C27   177.98  30.0  3
 2VN  Var_20    HJ2  C28  C26  C27   -59.57  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
 2VN  chir_01  C13  C14  C12  C18  negativ
 2VN  chir_02  C2   N1   C3   C1   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
 2VN  plan-1  C20  0.020
 2VN  plan-1  C21  0.020
 2VN  plan-1  C22  0.020
 2VN  plan-1  C23  0.020
 2VN  plan-1  C24  0.020
 2VN  plan-1  C25  0.020
 2VN  plan-1  S1   0.020
 2VN  plan-1  HK6  0.020
 2VN  plan-1  HL7  0.020
 2VN  plan-1  HL8  0.020
 2VN  plan-1  HK9  0.020
 2VN  plan-1  C19  0.020
 2VN  plan-2  C2   0.020
 2VN  plan-2  C7   0.020
 2VN  plan-2  C8   0.020
 2VN  plan-2  C9   0.020
 2VN  plan-2  N2   0.020
 2VN  plan-2  N1   0.020
 2VN  plan-2  O1   0.020
 2VN  plan-2  H12  0.020
 2VN  plan-3  C26  0.020
 2VN  plan-3  C27  0.020
 2VN  plan-3  O2   0.020
 2VN  plan-3  O3   0.020

