# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 11:45:06 2022
#   Inital geometry file: a 166 line input string
#   Ligand name: 4-[(4,4-dimethylpiperidin-1-yl)methyl]-~{N}-[[(3~{S})-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1cc(ncn1)N2CCC[C@](O)(CNC(=O)c3ccc(CN4CCC(C)(C)CC4)cc3O)C2
#
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
 VB2  VB2  "4-[(4,4-dimethylpiperidin-1-yl)methyl]-~{N}-[[(3~{S})-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-benzamide"
  ligand  73  35  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VB2
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
 VB2  C10  C  CR16  0  -0.252  -45.2790  31.4749  21.9062
 VB2  C15  C  C     0   0.496  -44.9750  33.4235  23.3872
 VB2  C17  C  CH2   0  -0.314  -44.4772  35.7917  23.8295
 VB2  C20  C  CH2   0  -0.461  -43.5838  35.6735  27.6292
 VB2  C21  C  CH2   0  -0.317  -42.0741  35.7488  27.4277
 VB2  C22  C  CH2   0  -0.334  -42.3363  36.2520  25.0867
 VB2  C24  C  CR6   0   0.548  -41.2695  37.9144  26.5760
 VB2  C26  C  CR16  0   0.053  -40.2930  39.3539  28.0336
 VB2  C28  C  CR6   0   0.516  -40.6336  40.1290  25.9475
 VB2  C02  C  CT    0  -0.099  -42.4945  24.8383  23.2949
 VB2  C03  C  CH3   0  -0.637  -41.7630  24.0940  24.4098
 VB2  C04  C  CH2   0  -0.403  -43.2424  26.0375  23.8889
 VB2  C05  C  CH2   0  -0.284  -43.7846  26.9875  22.8332
 VB2  C07  C  CH2   0  -0.323  -43.2107  28.4342  21.0046
 VB2  C08  C  CR6   0   0.100  -43.6566  29.7220  21.6481
 VB2  C09  C  CR16  0  -0.325  -44.8896  30.2836  21.3246
 VB2  C11  C  CR16  0  -0.365  -42.8390  30.3698  22.5620
 VB2  C12  C  CR6   0   0.351  -43.2188  31.5794  23.1399
 VB2  C14  C  CR6   0  -0.174  -44.4520  32.1534  22.7999
 VB2  C18  C  CT    0   0.218  -43.8699  36.2365  25.1656
 VB2  C19  C  CH2   0  -0.463  -44.2988  35.3284  26.3222
 VB2  C30  C  CH3   0  -0.529  -40.9969  41.1201  23.7238
 VB2  C31  C  CR16  0  -0.516  -41.2065  38.9075  25.5905
 VB2  C34  C  CH2   0  -0.285  -42.0688  26.3520  21.2868
 VB2  C35  C  CH2   0  -0.405  -41.4701  25.3789  22.2901
 VB2  N06  N  NT    0  -0.413  -42.7233  27.4617  21.9601
 VB2  N16  N  NH1   0  -0.658  -44.0999  34.4599  23.4100
 VB2  N23  N  NT    0  -0.492  -41.7607  36.6690  26.3464
 VB2  N25  N  N     0  -0.498  -40.8097  38.1601  27.8174
 VB2  N27  N  N     0  -0.484  -40.1640  40.3563  27.1914
 VB2  N29  N  NH1   0  -0.645  -40.5218  41.1497  25.0803
 VB2  O13  O  OH1   0  -0.621  -42.3592  32.1064  24.0337
 VB2  O32  O  OH1   0  -0.671  -44.3614  37.5530  25.3269
 VB2  O33  O  O     0  -0.457  -46.1175  33.5034  23.8039
 VB2  H1   H  HCR6  0   0.262  -46.2431  31.9010  21.6591
 VB2  H2   H  HCH2  0   0.266  -44.1688  36.4954  23.0525
 VB2  H3   H  HCH2  0   0.265  -45.5632  35.8450  23.9052
 VB2  H4   H  HCH2  0   0.228  -43.9386  36.6259  28.0371
 VB2  H5   H  HCH2  0   0.249  -43.8142  34.9184  28.3834
 VB2  H6   H  HCH2  0   0.236  -41.6822  34.7617  27.1599
 VB2  H7   H  HCH2  0   0.272  -41.5707  36.0679  28.3346
 VB2  H8   H  HCH2  0   0.258  -41.9641  35.2457  24.8698
 VB2  H9   H  HCH2  0   0.271  -42.0025  36.8872  24.2680
 VB2  H10  H  HCR6  0   0.240  -39.9254  39.5309  29.0411
 VB2  H11  H  HCH3  0   0.222  -44.1851  23.4766  23.3398
 VB2  H12  H  HCH3  0   0.227  -44.0333  24.3240  21.8074
 VB2  H13  H  HCH3  0   0.221  -42.9237  23.0165  22.1982
 VB2  H14  H  HCH3  0   0.220  -42.4634  23.7135  25.1569
 VB2  H15  H  HCH3  0   0.220  -41.2061  23.2411  24.0147
 VB2  H16  H  HCH3  0   0.220  -41.0528  24.7491  24.9188
 VB2  H17  H  HCH2  0   0.217  -42.5577  26.5955  24.5361
 VB2  H18  H  HCH2  0   0.223  -44.0661  25.6932  24.5211
 VB2  H19  H  HCH2  0   0.239  -44.2451  27.8450  23.3286
 VB2  H20  H  HCH2  0   0.191  -44.5865  26.5008  22.2507
 VB2  H21  H  HCH2  0   0.212  -44.0382  28.0329  20.3958
 VB2  H22  H  HCH2  0   0.252  -42.3984  28.6560  20.3049
 VB2  H23  H  HCR6  0   0.249  -45.5477  29.7836  20.6252
 VB2  H24  H  HCR6  0   0.254  -41.8919  29.9284  22.8482
 VB2  H25  H  HCH2  0   0.248  -45.3833  35.3800  26.4479
 VB2  H26  H  HCH2  0   0.235  -44.0603  34.2923  26.0677
 VB2  H27  H  HCH3  0   0.263  -40.7759  42.0768  23.2589
 VB2  H28  H  HCH3  0   0.235  -40.5072  40.3398  23.1363
 VB2  H29  H  HCH3  0   0.233  -42.0766  40.9585  23.6663
 VB2  H30  H  HCR6  0   0.270  -41.6007  38.7636  24.5980
 VB2  H31  H  HCH2  0   0.190  -42.7659  25.8266  20.6113
 VB2  H32  H  HCH2  0   0.234  -41.2724  26.7523  20.6541
 VB2  H33  H  HCH2  0   0.224  -40.9972  24.5518  21.7525
 VB2  H34  H  HCH2  0   0.217  -40.6750  25.8948  22.8388
 VB2  H36  H  HNH1  0   0.414  -43.2876  34.3929  22.8149
 VB2  H37  H  HNH1  0   0.388  -40.1309  42.0038  25.4402
 VB2  H38  H  HOH1  0   0.474  -42.7100  32.9067  24.4426
 VB2  H39  H  HOH1  0   0.452  -44.1571  37.8736  26.2111
 VB2  C01  C  CH3   0  -0.648  -43.4644  23.8677  22.6181

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
 VB2  C07  C08  single    1.507  0.020  1.507
 VB2  C07  N06  single    1.448  0.020  1.448
 VB2  C34  N06  single    1.454  0.020  1.454
 VB2  C34  C35  single    1.521  0.020  1.521
 VB2  C09  C08  aromatic  1.393  0.020  1.393
 VB2  C09  C10  aromatic  1.382  0.020  1.382
 VB2  C08  C11  aromatic  1.387  0.020  1.387
 VB2  N06  C05  single    1.454  0.020  1.454
 VB2  C10  C14  aromatic  1.394  0.020  1.394
 VB2  C35  C02  single    1.533  0.020  1.533
 VB2  C05  C04  single    1.520  0.020  1.520
 VB2  C11  C12  aromatic  1.393  0.020  1.393
 VB2  C01  C02  single    1.530  0.020  1.530
 VB2  C14  C12  aromatic  1.402  0.020  1.402
 VB2  C14  C15  single    1.494  0.020  1.494
 VB2  C12  O13  single    1.347  0.020  1.347
 VB2  C02  C04  single    1.533  0.020  1.533
 VB2  C02  C03  single    1.527  0.020  1.527
 VB2  N16  C15  single    1.357  0.020  1.357
 VB2  N16  C17  single    1.446  0.020  1.446
 VB2  C15  O33  double    1.219  0.020  1.219
 VB2  C30  N29  single    1.438  0.020  1.438
 VB2  C17  C18  single    1.534  0.020  1.534
 VB2  N29  C28  single    1.344  0.020  1.344
 VB2  C22  C18  single    1.536  0.020  1.536
 VB2  C22  N23  single    1.446  0.020  1.446
 VB2  C31  C28  aromatic  1.396  0.020  1.396
 VB2  C31  C24  aromatic  1.400  0.020  1.400
 VB2  C18  O32  single    1.415  0.020  1.415
 VB2  C18  C19  single    1.532  0.020  1.532
 VB2  C28  N27  aromatic  1.349  0.020  1.349
 VB2  C19  C20  single    1.529  0.020  1.529
 VB2  N23  C24  single    1.358  0.020  1.358
 VB2  N23  C21  single    1.454  0.020  1.454
 VB2  C24  N25  aromatic  1.346  0.020  1.346
 VB2  N27  C26  aromatic  1.316  0.020  1.316
 VB2  N25  C26  aromatic  1.319  0.020  1.319
 VB2  C21  C20  single    1.525  0.020  1.525
 VB2  C10  H1   single    0.930  0.020  1.080
 VB2  C17  H2   single    0.970  0.020  1.090
 VB2  C17  H3   single    0.970  0.020  1.090
 VB2  C20  H4   single    0.970  0.020  1.090
 VB2  C20  H5   single    0.970  0.020  1.090
 VB2  C21  H6   single    0.970  0.020  1.090
 VB2  C21  H7   single    0.970  0.020  1.090
 VB2  C22  H8   single    0.970  0.020  1.090
 VB2  C22  H9   single    0.970  0.020  1.090
 VB2  C26  H10  single    0.930  0.020  1.080
 VB2  C01  H11  single    0.970  0.020  1.090
 VB2  C01  H12  single    0.970  0.020  1.090
 VB2  C01  H13  single    0.970  0.020  1.090
 VB2  C03  H14  single    0.970  0.020  1.090
 VB2  C03  H15  single    0.970  0.020  1.090
 VB2  C03  H16  single    0.970  0.020  1.090
 VB2  C04  H17  single    0.970  0.020  1.090
 VB2  C04  H18  single    0.970  0.020  1.090
 VB2  C05  H19  single    0.970  0.020  1.090
 VB2  C05  H20  single    0.970  0.020  1.090
 VB2  C07  H21  single    0.970  0.020  1.090
 VB2  C07  H22  single    0.970  0.020  1.090
 VB2  C09  H23  single    0.930  0.020  1.080
 VB2  C11  H24  single    0.930  0.020  1.080
 VB2  C19  H25  single    0.970  0.020  1.090
 VB2  C19  H26  single    0.970  0.020  1.090
 VB2  C30  H27  single    0.970  0.020  1.090
 VB2  C30  H28  single    0.970  0.020  1.090
 VB2  C30  H29  single    0.970  0.020  1.090
 VB2  C31  H30  single    0.930  0.020  1.080
 VB2  C34  H31  single    0.970  0.020  1.090
 VB2  C34  H32  single    0.970  0.020  1.090
 VB2  C35  H33  single    0.970  0.020  1.090
 VB2  C35  H34  single    0.970  0.020  1.090
 VB2  N16  H36  single    0.890  0.020  1.040
 VB2  N29  H37  single    0.860  0.020  1.020
 VB2  O13  H38  single    0.850  0.020  0.980
 VB2  O32  H39  single    0.850  0.020  0.980

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
 VB2  H1   C10  C14  118.89  3.000
 VB2  H1   C10  C09  119.62  3.000
 VB2  C14  C10  C09  121.49  3.000
 VB2  O33  C15  N16  123.29  3.000
 VB2  O33  C15  C14  121.22  3.000
 VB2  N16  C15  C14  115.48  3.000
 VB2  H3   C17  H2   107.40  3.000
 VB2  H3   C17  N16  108.97  3.000
 VB2  H2   C17  N16  108.25  3.000
 VB2  H3   C17  C18  108.66  3.000
 VB2  H2   C17  C18  108.72  3.000
 VB2  N16  C17  C18  114.61  3.000
 VB2  H5   C20  H4   106.01  3.000
 VB2  H5   C20  C19  109.61  3.000
 VB2  H4   C20  C19  111.29  3.000
 VB2  H5   C20  C21  109.53  3.000
 VB2  H4   C20  C21  109.09  3.000
 VB2  C19  C20  C21  111.16  3.000
 VB2  H7   C21  H6   107.66  3.000
 VB2  H7   C21  N23  109.60  3.000
 VB2  H6   C21  N23  108.14  3.000
 VB2  H7   C21  C20  111.30  3.000
 VB2  H6   C21  C20  110.00  3.000
 VB2  N23  C21  C20  110.05  3.000
 VB2  H9   C22  H8   106.44  3.000
 VB2  H9   C22  N23  111.39  3.000
 VB2  H8   C22  N23  107.59  3.000
 VB2  H9   C22  C18  110.54  3.000
 VB2  H8   C22  C18  109.90  3.000
 VB2  N23  C22  C18  110.83  3.000
 VB2  N25  C24  N23  116.53  3.000
 VB2  N25  C24  C31  120.27  3.000
 VB2  N23  C24  C31  123.19  3.000
 VB2  H10  C26  N27  115.86  3.000
 VB2  H10  C26  N25  115.59  3.000
 VB2  N27  C26  N25  128.55  3.000
 VB2  N29  C28  N27  115.98  3.000
 VB2  N27  C28  C31  121.75  3.000
 VB2  N29  C28  C31  122.27  3.000
 VB2  C35  C02  C04  107.70  3.000
 VB2  C04  C02  C03  109.40  3.000
 VB2  C35  C02  C03  109.28  3.000
 VB2  C03  C02  C01  108.51  3.000
 VB2  C04  C02  C01  111.00  3.000
 VB2  C35  C02  C01  110.93  3.000
 VB2  H16  C03  H15  107.78  3.000
 VB2  H16  C03  H14  107.88  3.000
 VB2  H15  C03  H14  107.59  3.000
 VB2  H16  C03  C02  111.07  3.000
 VB2  H15  C03  C02  111.14  3.000
 VB2  H14  C03  C02  111.22  3.000
 VB2  H18  C04  H17  106.83  3.000
 VB2  H18  C04  C05  109.23  3.000
 VB2  H17  C04  C05  108.36  3.000
 VB2  H18  C04  C02  110.18  3.000
 VB2  H17  C04  C02  108.82  3.000
 VB2  C05  C04  C02  113.19  3.000
 VB2  H20  C05  H19  106.21  3.000
 VB2  H20  C05  N06  110.92  3.000
 VB2  H19  C05  N06  108.91  3.000
 VB2  H20  C05  C04  110.49  3.000
 VB2  H19  C05  C04  109.03  3.000
 VB2  N06  C05  C04  111.13  3.000
 VB2  H22  C07  H21  106.11  3.000
 VB2  H22  C07  N06  107.95  3.000
 VB2  H21  C07  N06  111.87  3.000
 VB2  H22  C07  C08  108.62  3.000
 VB2  H21  C07  C08  108.94  3.000
 VB2  N06  C07  C08  113.07  3.000
 VB2  C11  C08  C09  119.11  3.000
 VB2  C11  C08  C07  120.40  3.000
 VB2  C09  C08  C07  120.48  3.000
 VB2  H23  C09  C08  120.12  3.000
 VB2  H23  C09  C10  119.92  3.000
 VB2  C08  C09  C10  119.96  3.000
 VB2  H24  C11  C12  118.85  3.000
 VB2  H24  C11  C08  119.94  3.000
 VB2  C12  C11  C08  121.21  3.000
 VB2  O13  C12  C14  124.19  3.000
 VB2  O13  C12  C11  116.15  3.000
 VB2  C14  C12  C11  119.64  3.000
 VB2  C12  C14  C15  124.10  3.000
 VB2  C15  C14  C10  117.27  3.000
 VB2  C12  C14  C10  118.56  3.000
 VB2  O32  C18  C19  111.61  3.000
 VB2  C19  C18  C22  108.93  3.000
 VB2  O32  C18  C22  110.09  3.000
 VB2  C19  C18  C17  112.03  3.000
 VB2  O32  C18  C17  103.40  3.000
 VB2  C22  C18  C17  110.71  3.000
 VB2  H26  C19  H25  106.73  3.000
 VB2  H26  C19  C18  108.96  3.000
 VB2  H25  C19  C18  109.68  3.000
 VB2  H26  C19  C20  108.11  3.000
 VB2  H25  C19  C20  110.79  3.000
 VB2  C18  C19  C20  112.38  3.000
 VB2  H29  C30  H28  107.98  3.000
 VB2  H29  C30  H27  107.98  3.000
 VB2  H28  C30  H27  107.92  3.000
 VB2  H29  C30  N29  112.27  3.000
 VB2  H28  C30  N29  111.96  3.000
 VB2  H27  C30  N29  108.57  3.000
 VB2  H30  C31  C28  120.17  3.000
 VB2  H30  C31  C24  122.48  3.000
 VB2  C28  C31  C24  117.33  3.000
 VB2  H32  C34  H31  106.27  3.000
 VB2  H32  C34  N06  108.46  3.000
 VB2  H31  C34  N06  111.25  3.000
 VB2  H32  C34  C35  109.23  3.000
 VB2  H31  C34  C35  110.36  3.000
 VB2  N06  C34  C35  111.12  3.000
 VB2  H34  C35  H33  106.77  3.000
 VB2  H34  C35  C34  108.36  3.000
 VB2  H33  C35  C34  109.26  3.000
 VB2  H34  C35  C02  108.83  3.000
 VB2  H33  C35  C02  110.14  3.000
 VB2  C34  C35  C02  113.26  3.000
 VB2  C34  N06  C07  111.02  3.000
 VB2  C34  N06  C05  110.97  3.000
 VB2  C07  N06  C05  111.70  3.000
 VB2  H36  N16  C17  116.24  3.000
 VB2  H36  N16  C15  117.29  3.000
 VB2  C17  N16  C15  122.69  3.000
 VB2  C24  N23  C22  123.74  3.000
 VB2  C24  N23  C21  122.17  3.000
 VB2  C22  N23  C21  112.30  3.000
 VB2  C26  N25  C24  116.75  3.000
 VB2  C28  N27  C26  115.33  3.000
 VB2  H37  N29  C30  118.91  3.000
 VB2  H37  N29  C28  116.51  3.000
 VB2  C30  N29  C28  124.45  3.000
 VB2  H38  O13  C12  111.94  3.000
 VB2  H39  O32  C18  109.94  3.000
 VB2  H13  C01  H12  107.37  3.000
 VB2  H13  C01  H11  107.56  3.000
 VB2  H12  C01  H11  107.26  3.000
 VB2  H13  C01  C02  110.53  3.000
 VB2  H12  C01  C02  113.21  3.000
 VB2  H11  C01  C02  110.67  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
 VB2  CONST_01  C11  C08  C09  C10     0.00   0.0  0
 VB2  CONST_02  C11  C12  C14  C10     0.00   0.0  0
 VB2  CONST_03  N27  C28  C31  C24     0.00   0.0  0
 VB2  CONST_04  N27  C26  N25  C24     0.00   0.0  0
 VB2  CONST_05  C31  C28  N27  C26     0.00   0.0  0
 VB2  CONST_06  C31  C24  N25  C26     0.00   0.0  0
 VB2  CONST_07  N25  C24  C31  C28     0.00   0.0  0
 VB2  CONST_08  N25  C26  N27  C28     0.00   0.0  0
 VB2  CONST_09  C14  C10  C09  C08     0.00   0.0  0
 VB2  CONST_10  C14  C12  C11  C08     0.00   0.0  0
 VB2  CONST_11  C12  C11  C08  C09     0.00   0.0  0
 VB2  CONST_12  C12  C14  C10  C09     0.00   0.0  0
 VB2  CONST_13  N23  C24  N25  C26   180.00   0.0  0
 VB2  CONST_14  N23  C24  C31  C28   180.00   0.0  0
 VB2  CONST_15  C07  C08  C09  C10   180.00   0.0  0
 VB2  CONST_16  O13  C12  C14  C10   180.00   0.0  0
 VB2  CONST_17  C09  C10  C14  C15   180.00   0.0  0
 VB2  CONST_18  C11  C12  C14  C15   180.00   0.0  0
 VB2  CONST_19  N29  C28  C31  C24   180.00   0.0  0
 VB2  CONST_20  N29  C28  N27  C26   180.00   0.0  0
 VB2  CONST_21  C12  C11  C08  C07   180.00   0.0  0
 VB2  CONST_22  O13  C12  C11  C08   180.00   0.0  0
 VB2  CONST_23  H10  C26  N25  C24   180.00   0.0  0
 VB2  CONST_24  H10  C26  N27  C28   180.00   0.0  0
 VB2  CONST_25  H1   C10  C09  C08   180.00   0.0  0
 VB2  CONST_26  H24  C11  C08  C09   180.00   0.0  0
 VB2  CONST_27  H23  C09  C08  C11   180.00   0.0  0
 VB2  CONST_28  H1   C10  C14  C12   180.00   0.0  0
 VB2  CONST_29  H23  C09  C10  C14   180.00   0.0  0
 VB2  CONST_30  H24  C11  C12  C14   180.00   0.0  0
 VB2  CONST_31  H30  C31  C24  N23     0.00   0.0  0
 VB2  CONST_32  H30  C31  C24  N25   180.00   0.0  0
 VB2  CONST_33  H30  C31  C28  N27   180.00   0.0  0
 VB2  CONST_34  C31  C28  N29  C30     0.00   0.0  0
 VB2  CONST_35  N27  C28  N29  C30   180.00   0.0  0
 VB2  CONST_36  H37  N29  C28  C31   180.00   0.0  0
 VB2  CONST_37  H37  N29  C28  N27     0.00   0.0  0
 VB2  CONST_38  C14  C15  N16  C17   180.00   0.0  0
 VB2  CONST_40  O33  C15  N16  C17     0.00   0.0  0
 VB2  Var_01    C22  N23  C21  C20   -60.86  30.0  1
 VB2  Var_02    C24  N23  C21  C20   104.45  30.0  1
 VB2  Var_03    C18  C22  N23  C21    62.84  30.0  1
 VB2  Var_04    C31  C24  N23  C21  -167.02  30.0  2
 VB2  Var_05    N25  C24  N23  C21    14.12  30.0  2
 VB2  Var_06    C18  C19  C20  C21   -50.91  30.0  1
 VB2  Var_07    C31  C24  N23  C22    -3.41  30.0  2
 VB2  Var_08    N25  C24  N23  C22   177.73  30.0  2
 VB2  Var_09    C18  C22  N23  C24  -102.20  30.0  1
 VB2  Var_10    N06  C34  C35  C02    56.14  30.0  1
 VB2  Var_11    N06  C05  C04  C02   -56.31  30.0  1
 VB2  Var_12    C34  N06  C05  C04    59.27  30.0  1
 VB2  Var_13    C34  C35  C02  C04   -50.46  30.0  1
 VB2  Var_14    C35  C34  N06  C05   -59.17  30.0  1
 VB2  Var_15    C35  C02  C04  C05    50.52  30.0  1
 VB2  Var_16    N23  C21  C20  C19    53.93  30.0  1
 VB2  Var_17    C34  C35  C02  C01    71.19  30.0  1
 VB2  Var_18    C05  C04  C02  C01   -71.09  30.0  1
 VB2  Var_19    C34  C35  C02  C03  -169.21  30.0  1
 VB2  Var_20    C05  C04  C02  C03   169.19  30.0  1
 VB2  Var_21    C07  N06  C05  C04  -176.27  30.0  1
 VB2  Var_22    C08  C07  N06  C05    66.67  30.0  1
 VB2  Var_23    C35  C34  N06  C07   175.99  30.0  1
 VB2  Var_24    C34  N06  C07  C08  -168.89  30.0  3
 VB2  Var_25    N06  C07  C08  C09  -131.29  30.0  3
 VB2  Var_26    N06  C07  C08  C11    49.26  30.0  3
 VB2  Var_27    H8   C22  N23  C21   -57.35  30.0  1
 VB2  Var_28    H9   C22  N23  C21  -173.65  30.0  1
 VB2  Var_29    H25  C19  C20  C21  -173.99  30.0  1
 VB2  Var_30    H26  C19  C20  C21    69.38  30.0  1
 VB2  Var_31    H6   C21  N23  C22    59.33  30.0  1
 VB2  Var_32    H7   C21  N23  C22   176.42  30.0  1
 VB2  Var_33    H8   C22  N23  C24   137.62  30.0  1
 VB2  Var_34    H9   C22  N23  C24    21.31  30.0  1
 VB2  Var_35    H6   C21  N23  C24  -135.37  30.0  1
 VB2  Var_36    H7   C21  N23  C24   -18.27  30.0  1
 VB2  Var_37    H31  C34  C35  C02   -67.76  30.0  1
 VB2  Var_38    H32  C34  C35  C02   175.76  30.0  1
 VB2  Var_39    H19  C05  C04  C02  -176.37  30.0  1
 VB2  Var_40    H20  C05  C04  C02    67.27  30.0  1
 VB2  Var_41    H33  C35  C02  C04  -173.15  30.0  1
 VB2  Var_42    H34  C35  C02  C04    70.12  30.0  1
 VB2  Var_43    H31  C34  N06  C05    64.22  30.0  1
 VB2  Var_44    H32  C34  N06  C05  -179.24  30.0  1
 VB2  Var_45    H4   C20  C19  C18    70.91  30.0  1
 VB2  Var_46    H5   C20  C19  C18  -172.15  30.0  1
 VB2  Var_47    H6   C21  C20  C19   -65.13  30.0  1
 VB2  Var_48    H7   C21  C20  C19   175.63  30.0  1
 VB2  Var_49    H19  C05  N06  C34   179.40  30.0  1
 VB2  Var_50    H20  C05  N06  C34   -64.05  30.0  1
 VB2  Var_51    H17  C04  C02  C35   -70.02  30.0  1
 VB2  Var_52    H18  C04  C02  C35   173.16  30.0  1
 VB2  Var_53    H33  C35  C34  N06   179.31  30.0  1
 VB2  Var_54    H34  C35  C34  N06   -64.71  30.0  1
 VB2  Var_55    H17  C04  C05  N06    64.49  30.0  1
 VB2  Var_56    H18  C04  C05  N06  -179.47  30.0  1
 VB2  Var_57    H4   C20  C21  N23   -69.16  30.0  1
 VB2  Var_58    H5   C20  C21  N23   175.21  30.0  1
 VB2  Var_59    N16  C15  C14  C10  -135.09  30.0  2
 VB2  Var_60    O33  C15  C14  C10    44.45  30.0  2
 VB2  Var_61    N16  C15  C14  C12    48.02  30.0  2
 VB2  Var_62    O33  C15  C14  C12  -132.44  30.0  2
 VB2  Var_63    H33  C35  C02  C01   -51.49  30.0  1
 VB2  Var_64    H34  C35  C02  C01  -168.22  30.0  1
 VB2  Var_65    H17  C04  C02  C01   168.36  30.0  1
 VB2  Var_66    H18  C04  C02  C01    51.54  30.0  1
 VB2  Var_67    H33  C35  C02  C03    68.11  30.0  1
 VB2  Var_68    H34  C35  C02  C03   -48.62  30.0  1
 VB2  Var_69    H17  C04  C02  C03    48.65  30.0  1
 VB2  Var_70    H18  C04  C02  C03   -68.17  30.0  1
 VB2  Var_71    H11  C01  C02  C04   -60.93  30.0  3
 VB2  Var_72    H12  C01  C02  C04    59.53  30.0  3
 VB2  Var_73    H13  C01  C02  C04  -179.98  30.0  3
 VB2  Var_74    H14  C03  C02  C04    61.06  30.0  3
 VB2  Var_75    H15  C03  C02  C04  -179.09  30.0  3
 VB2  Var_76    H16  C03  C02  C04   -59.10  30.0  3
 VB2  Var_77    H21  C07  N06  C05   -56.77  30.0  1
 VB2  Var_78    H22  C07  N06  C05  -173.15  30.0  1
 VB2  Var_79    H31  C34  N06  C07   -60.62  30.0  1
 VB2  Var_80    H32  C34  N06  C07    55.91  30.0  1
 VB2  Var_81    H19  C05  N06  C07   -56.14  30.0  1
 VB2  Var_82    H20  C05  N06  C07    60.41  30.0  1
 VB2  Var_83    H21  C07  C08  C09    -6.25  30.0  3
 VB2  Var_84    H22  C07  C08  C09   108.91  30.0  3
 VB2  Var_85    H21  C07  C08  C11   174.30  30.0  3
 VB2  Var_86    H22  C07  C08  C11   -70.53  30.0  3
 VB2  Var_87    H21  C07  N06  C34    67.66  30.0  1
 VB2  Var_88    H22  C07  N06  C34   -48.71  30.0  1
 VB2  Var_89    H11  C01  C02  C35   179.37  30.0  3
 VB2  Var_90    H12  C01  C02  C35   -60.17  30.0  3
 VB2  Var_91    H13  C01  C02  C35    60.32  30.0  3
 VB2  Var_92    H14  C03  C02  C35   178.74  30.0  3
 VB2  Var_93    H15  C03  C02  C35   -61.41  30.0  3
 VB2  Var_94    H16  C03  C02  C35    58.58  30.0  3
 VB2  Var_95    C18  C17  N16  C15   110.41  30.0  3
 VB2  Var_96    H27  C30  N29  C28   179.87  30.0  3
 VB2  Var_97    H28  C30  N29  C28   -61.09  30.0  3
 VB2  Var_98    H29  C30  N29  C28    60.56  30.0  3
 VB2  Var_99    H14  C03  C02  C01   -60.18  30.0  3
 VB2  Var_100   H15  C03  C02  C01    59.68  30.0  3
 VB2  Var_101   H16  C03  C02  C01   179.66  30.0  3
 VB2  Var_102   H11  C01  C02  C03    59.31  30.0  3
 VB2  Var_103   H12  C01  C02  C03   179.77  30.0  3
 VB2  Var_104   H13  C01  C02  C03   -59.74  30.0  3
 VB2  Var_105   H36  N16  C17  C18   -92.12  30.0  1
 VB2  Var_106   H2   C17  N16  C15  -128.08  30.0  3
 VB2  Var_107   H3   C17  N16  C15   -11.57  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
 VB2  chir_01  C18  C22  O32  C19  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
 VB2  plan-1  C10  0.020
 VB2  plan-1  C15  0.020
 VB2  plan-1  C07  0.020
 VB2  plan-1  C08  0.020
 VB2  plan-1  C09  0.020
 VB2  plan-1  C11  0.020
 VB2  plan-1  C12  0.020
 VB2  plan-1  C14  0.020
 VB2  plan-1  O13  0.020
 VB2  plan-1  H1   0.020
 VB2  plan-1  H23  0.020
 VB2  plan-1  H24  0.020
 VB2  plan-2  C24  0.020
 VB2  plan-2  C26  0.020
 VB2  plan-2  C28  0.020
 VB2  plan-2  C31  0.020
 VB2  plan-2  N23  0.020
 VB2  plan-2  N25  0.020
 VB2  plan-2  N27  0.020
 VB2  plan-2  N29  0.020
 VB2  plan-2  H10  0.020
 VB2  plan-2  H30  0.020
 VB2  plan-3  C28  0.020
 VB2  plan-3  C30  0.020
 VB2  plan-3  N29  0.020
 VB2  plan-3  H37  0.020
 VB2  plan-4  C15  0.020
 VB2  plan-4  C17  0.020
 VB2  plan-4  C14  0.020
 VB2  plan-4  N16  0.020
 VB2  plan-4  O33  0.020
 VB2  plan-4  H36  0.020

