# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 22:41:27 2022
#   Inital geometry file: a 166 line input string
#   Ligand name: 4-[(4,4-dimethylpiperidin-1-yl)methyl]-~{N}-[[(3~{R})-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
 VB5  VB5  "4-[(4,4-dimethylpiperidin-1-yl)methyl]-~{N}-[[(3~{R})-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_VB5
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
 VB5  C10  C  CR16  0  -0.252  13.7679  -24.9314  -13.6316
 VB5  C15  C  C     0   0.504  12.3306  -23.0660  -12.8876
 VB5  C17  C  CH2   0  -0.321  11.4434  -21.3866  -11.3198
 VB5  C20  C  CH2   0  -0.429   9.6931  -18.9898  -13.8581
 VB5  C21  C  CH2   0  -0.346  10.7923  -17.9373  -13.8136
 VB5  C22  C  CH2   0  -0.359  11.8552  -18.9606  -11.9195
 VB5  C24  C  CR6   0   0.561  10.6925  -16.8366  -11.6196
 VB5  C26  C  CR16  0   0.052  10.5642  -15.9546   -9.5327
 VB5  C28  C  CR6   0   0.518   9.3222  -14.9466  -11.1181
 VB5  C02  C  CT    0  -0.100  20.9639  -23.8610  -14.9376
 VB5  C03  C  CH3   0  -0.637  21.9693  -22.7208  -14.7964
 VB5  C04  C  CH2   0  -0.404  20.3468  -23.8283  -16.3414
 VB5  C05  C  CH2   0  -0.285  19.1560  -24.7633  -16.4940
 VB5  C07  C  CH2   0  -0.319  16.9273  -25.2199  -15.7034
 VB5  C08  C  CR6   0   0.099  15.7532  -24.6440  -14.9524
 VB5  C09  C  CR16  0  -0.327  14.8609  -25.4751  -14.2787
 VB5  C11  C  CR16  0  -0.364  15.5272  -23.2762  -14.9597
 VB5  C12  C  CR6   0   0.349  14.4354  -22.7209  -14.2974
 VB5  C14  C  CR6   0  -0.172  13.5458  -23.5550  -13.6043
 VB5  C18  C  CT    0   0.217  10.8166  -20.0923  -11.8667
 VB5  C19  C  CH2   0  -0.447  10.2017  -20.2960  -13.2510
 VB5  C30  C  CH3   0  -0.529   7.8841  -13.7841  -12.7416
 VB5  C31  C  CR16  0  -0.518   9.7877  -15.8659  -12.0612
 VB5  C34  C  CH2   0  -0.285  18.6544  -24.6025  -14.1584
 VB5  C35  C  CH2   0  -0.403  19.8309  -23.6688  -13.9222
 VB5  N06  N  NT    0  -0.415  18.1368  -24.4540  -15.5074
 VB5  N16  N  NH1   0  -0.664  12.5023  -21.9502  -12.1322
 VB5  N23  N  NT    0  -0.470  11.2622  -17.7500  -12.4526
 VB5  N25  N  N     0  -0.504  11.0713  -16.8758  -10.3278
 VB5  N27  N  N     0  -0.484   9.7218  -14.9886   -9.8314
 VB5  N29  N  NH1   0  -0.644   8.4482  -13.9767  -11.4331
 VB5  O13  O  OH1   0  -0.621  14.2946  -21.3854  -14.4003
 VB5  O32  O  OH1   0  -0.665   9.7572  -19.7323  -11.0013
 VB5  O33  O  O     0  -0.458  11.2625  -23.6444  -12.9887
 VB5  H1   H  HCR6  0   0.260  13.0766  -25.5829  -13.1126
 VB5  H2   H  HCH2  0   0.262  10.6536  -22.1284  -11.2006
 VB5  H3   H  HCH2  0   0.259  11.8527  -21.1868  -10.3257
 VB5  H4   H  HCH2  0   0.232   8.8126  -18.6301  -13.3209
 VB5  H5   H  HCH2  0   0.238   9.3875  -19.1578  -14.8929
 VB5  H6   H  HCH2  0   0.252  11.6465  -18.2753  -14.4079
 VB5  H7   H  HCH2  0   0.264  10.4756  -16.9932  -14.2507
 VB5  H8   H  HCH2  0   0.255  12.6907  -19.2439  -12.5655
 VB5  H9   H  HCH2  0   0.274  12.2666  -18.7694  -10.9294
 VB5  H10  H  HCR6  0   0.240  10.8841  -16.0009   -8.4949
 VB5  H11  H  HCH3  0   0.221  22.1503  -25.1992  -13.7062
 VB5  H12  H  HCH3  0   0.227  21.0332  -26.0514  -14.7641
 VB5  H13  H  HCH3  0   0.221  22.4881  -25.3238  -15.4326
 VB5  H14  H  HCH3  0   0.220  22.4112  -22.7066  -13.7974
 VB5  H15  H  HCH3  0   0.220  22.7840  -22.8214  -15.5173
 VB5  H16  H  HCH3  0   0.219  21.4941  -21.7517  -14.9636
 VB5  H17  H  HCH2  0   0.223  21.1042  -24.0771  -17.0909
 VB5  H18  H  HCH2  0   0.217  20.0101  -22.8091  -16.5587
 VB5  H19  H  HCH2  0   0.234  18.7252  -24.6388  -17.4908
 VB5  H20  H  HCH2  0   0.190  19.4822  -25.8154  -16.4259
 VB5  H21  H  HCH2  0   0.254  16.6879  -25.2126  -16.7717
 VB5  H22  H  HCH2  0   0.214  17.0509  -26.2801  -15.4259
 VB5  H23  H  HCR6  0   0.249  15.0237  -26.5454  -14.2597
 VB5  H24  H  HCR6  0   0.253  16.2103  -22.6202  -15.4854
 VB5  H25  H  HCH2  0   0.243   9.3974  -21.0337  -13.1909
 VB5  H26  H  HCH2  0   0.234  10.9628  -20.7110  -13.9166
 VB5  H27  H  HCH3  0   0.264   7.2162  -12.9280  -12.7086
 VB5  H28  H  HCH3  0   0.235   8.6522  -13.5835  -13.4922
 VB5  H29  H  HCH3  0   0.234   7.3069  -14.6512  -13.0729
 VB5  H30  H  HCR6  0   0.271   9.4406  -15.8213  -13.0810
 VB5  H31  H  HCH2  0   0.238  17.8610  -24.3642  -13.4465
 VB5  H32  H  HCH2  0   0.193  18.9442  -25.6491  -13.9601
 VB5  H33  H  HCH2  0   0.222  20.2088  -23.8098  -12.9053
 VB5  H34  H  HCH2  0   0.217  19.4685  -22.6372  -13.9839
 VB5  H36  H  HNH1  0   0.413  13.4450  -21.7129  -11.8607
 VB5  H37  H  HNH1  0   0.389   8.1556  -13.3745  -10.6825
 VB5  H38  H  HOH1  0   0.474  13.4845  -21.0800  -13.9738
 VB5  H39  H  HOH1  0   0.445  10.1260  -19.3927  -10.1774
 VB5  C01  C  CH3   0  -0.647  21.6922  -25.1852  -14.6976

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
 VB5  C05  C04  single    1.522  0.020  1.522
 VB5  C05  N06  single    1.452  0.020  1.452
 VB5  C07  N06  single    1.445  0.020  1.445
 VB5  C07  C08  single    1.508  0.020  1.508
 VB5  C04  C02  single    1.534  0.020  1.534
 VB5  C01  C02  single    1.530  0.020  1.530
 VB5  N06  C34  single    1.452  0.020  1.452
 VB5  C08  C09  aromatic  1.393  0.020  1.393
 VB5  C08  C11  aromatic  1.386  0.020  1.386
 VB5  C02  C03  single    1.527  0.020  1.527
 VB5  C02  C35  single    1.533  0.020  1.533
 VB5  C09  C10  aromatic  1.382  0.020  1.382
 VB5  C34  C35  single    1.520  0.020  1.520
 VB5  C11  C12  aromatic  1.392  0.020  1.392
 VB5  C30  N29  single    1.438  0.020  1.438
 VB5  C10  C14  aromatic  1.394  0.020  1.394
 VB5  C12  C14  aromatic  1.403  0.020  1.403
 VB5  C12  O13  single    1.347  0.020  1.347
 VB5  C21  C20  single    1.523  0.020  1.523
 VB5  C21  N23  single    1.452  0.020  1.452
 VB5  C14  C15  single    1.493  0.020  1.493
 VB5  N29  C28  single    1.343  0.020  1.343
 VB5  C20  C19  single    1.528  0.020  1.528
 VB5  C31  C28  aromatic  1.397  0.020  1.397
 VB5  C31  C24  aromatic  1.399  0.020  1.399
 VB5  C19  C18  single    1.528  0.020  1.528
 VB5  C15  O33  double    1.219  0.020  1.219
 VB5  C15  N16  single    1.358  0.020  1.358
 VB5  N23  C24  single    1.361  0.020  1.361
 VB5  N23  C22  single    1.450  0.020  1.450
 VB5  C28  N27  aromatic  1.348  0.020  1.348
 VB5  C24  N25  aromatic  1.347  0.020  1.347
 VB5  N16  C17  single    1.449  0.020  1.449
 VB5  C22  C18  single    1.537  0.020  1.537
 VB5  C18  C17  single    1.538  0.020  1.538
 VB5  C18  O32  single    1.415  0.020  1.415
 VB5  N27  C26  aromatic  1.316  0.020  1.316
 VB5  N25  C26  aromatic  1.318  0.020  1.318
 VB5  C10  H1   single    0.930  0.020  1.080
 VB5  C17  H2   single    0.970  0.020  1.090
 VB5  C17  H3   single    0.970  0.020  1.090
 VB5  C20  H4   single    0.970  0.020  1.090
 VB5  C20  H5   single    0.970  0.020  1.090
 VB5  C21  H6   single    0.970  0.020  1.090
 VB5  C21  H7   single    0.970  0.020  1.090
 VB5  C22  H8   single    0.970  0.020  1.090
 VB5  C22  H9   single    0.970  0.020  1.090
 VB5  C26  H10  single    0.930  0.020  1.080
 VB5  C01  H11  single    0.970  0.020  1.090
 VB5  C01  H12  single    0.970  0.020  1.090
 VB5  C01  H13  single    0.970  0.020  1.090
 VB5  C03  H14  single    0.970  0.020  1.090
 VB5  C03  H15  single    0.970  0.020  1.090
 VB5  C03  H16  single    0.970  0.020  1.090
 VB5  C04  H17  single    0.970  0.020  1.090
 VB5  C04  H18  single    0.970  0.020  1.090
 VB5  C05  H19  single    0.970  0.020  1.090
 VB5  C05  H20  single    0.970  0.020  1.090
 VB5  C07  H21  single    0.970  0.020  1.090
 VB5  C07  H22  single    0.970  0.020  1.090
 VB5  C09  H23  single    0.930  0.020  1.080
 VB5  C11  H24  single    0.930  0.020  1.080
 VB5  C19  H25  single    0.970  0.020  1.090
 VB5  C19  H26  single    0.970  0.020  1.090
 VB5  C30  H27  single    0.970  0.020  1.090
 VB5  C30  H28  single    0.970  0.020  1.090
 VB5  C30  H29  single    0.970  0.020  1.090
 VB5  C31  H30  single    0.930  0.020  1.080
 VB5  C34  H31  single    0.970  0.020  1.090
 VB5  C34  H32  single    0.970  0.020  1.090
 VB5  C35  H33  single    0.970  0.020  1.090
 VB5  C35  H34  single    0.970  0.020  1.090
 VB5  N16  H36  single    0.890  0.020  1.040
 VB5  N29  H37  single    0.860  0.020  1.020
 VB5  O13  H38  single    0.850  0.020  0.980
 VB5  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
 VB5  H1   C10  C14  118.88  3.000
 VB5  H1   C10  C09  119.53  3.000
 VB5  C14  C10  C09  121.57  3.000
 VB5  O33  C15  N16  123.14  3.000
 VB5  N16  C15  C14  115.66  3.000
 VB5  O33  C15  C14  121.20  3.000
 VB5  H3   C17  H2   107.23  3.000
 VB5  H3   C17  N16  107.90  3.000
 VB5  H2   C17  N16  109.03  3.000
 VB5  H3   C17  C18  108.78  3.000
 VB5  H2   C17  C18  108.43  3.000
 VB5  N16  C17  C18  115.19  3.000
 VB5  H5   C20  H4   106.92  3.000
 VB5  H5   C20  C19  109.77  3.000
 VB5  H4   C20  C19  110.76  3.000
 VB5  H5   C20  C21  109.64  3.000
 VB5  H4   C20  C21  109.87  3.000
 VB5  C19  C20  C21  109.82  3.000
 VB5  H7   C21  H6   106.09  3.000
 VB5  H7   C21  N23  111.04  3.000
 VB5  H6   C21  N23  107.24  3.000
 VB5  H7   C21  C20  112.21  3.000
 VB5  H6   C21  C20  109.52  3.000
 VB5  N23  C21  C20  110.51  3.000
 VB5  H9   C22  H8   107.09  3.000
 VB5  H9   C22  N23  110.01  3.000
 VB5  H8   C22  N23  108.16  3.000
 VB5  H9   C22  C18  110.69  3.000
 VB5  H8   C22  C18  110.24  3.000
 VB5  N23  C22  C18  110.56  3.000
 VB5  N25  C24  N23  116.73  3.000
 VB5  N25  C24  C31  120.33  3.000
 VB5  N23  C24  C31  122.91  3.000
 VB5  H10  C26  N27  115.87  3.000
 VB5  H10  C26  N25  115.65  3.000
 VB5  N27  C26  N25  128.48  3.000
 VB5  N29  C28  N27  116.06  3.000
 VB5  N27  C28  C31  121.68  3.000
 VB5  N29  C28  C31  122.25  3.000
 VB5  C35  C02  C04  107.82  3.000
 VB5  C35  C02  C03  109.37  3.000
 VB5  C04  C02  C03  109.49  3.000
 VB5  C35  C02  C01  110.87  3.000
 VB5  C03  C02  C01  108.56  3.000
 VB5  C04  C02  C01  110.70  3.000
 VB5  H16  C03  H15  107.77  3.000
 VB5  H16  C03  H14  107.72  3.000
 VB5  H15  C03  H14  107.63  3.000
 VB5  H16  C03  C02  111.22  3.000
 VB5  H15  C03  C02  111.18  3.000
 VB5  H14  C03  C02  111.14  3.000
 VB5  H18  C04  H17  106.77  3.000
 VB5  H18  C04  C05  108.15  3.000
 VB5  H17  C04  C05  109.46  3.000
 VB5  H18  C04  C02  108.97  3.000
 VB5  H17  C04  C02  110.09  3.000
 VB5  C05  C04  C02  113.17  3.000
 VB5  H20  C05  H19  106.34  3.000
 VB5  H20  C05  N06  111.63  3.000
 VB5  H19  C05  N06  108.59  3.000
 VB5  H20  C05  C04  110.39  3.000
 VB5  H19  C05  C04  109.26  3.000
 VB5  N06  C05  C04  110.50  3.000
 VB5  H22  C07  H21  106.05  3.000
 VB5  H22  C07  N06  112.43  3.000
 VB5  H21  C07  N06  108.18  3.000
 VB5  H22  C07  C08  109.21  3.000
 VB5  H21  C07  C08  108.24  3.000
 VB5  N06  C07  C08  112.44  3.000
 VB5  C11  C08  C09  119.12  3.000
 VB5  C11  C08  C07  120.07  3.000
 VB5  C09  C08  C07  120.78  3.000
 VB5  H23  C09  C08  120.12  3.000
 VB5  H23  C09  C10  119.98  3.000
 VB5  C08  C09  C10  119.90  3.000
 VB5  H24  C11  C12  118.93  3.000
 VB5  H24  C11  C08  119.82  3.000
 VB5  C12  C11  C08  121.25  3.000
 VB5  O13  C12  C14  124.13  3.000
 VB5  O13  C12  C11  116.17  3.000
 VB5  C14  C12  C11  119.68  3.000
 VB5  C12  C14  C15  123.96  3.000
 VB5  C15  C14  C10  117.53  3.000
 VB5  C12  C14  C10  118.44  3.000
 VB5  O32  C18  C19  106.66  3.000
 VB5  O32  C18  C22  109.86  3.000
 VB5  C19  C18  C22  109.81  3.000
 VB5  O32  C18  C17  107.56  3.000
 VB5  C22  C18  C17  110.88  3.000
 VB5  C19  C18  C17  111.95  3.000
 VB5  H26  C19  H25  106.83  3.000
 VB5  H26  C19  C18  108.78  3.000
 VB5  H25  C19  C18  109.65  3.000
 VB5  H26  C19  C20  108.33  3.000
 VB5  H25  C19  C20  110.74  3.000
 VB5  C18  C19  C20  112.33  3.000
 VB5  H29  C30  H28  107.98  3.000
 VB5  H29  C30  H27  108.04  3.000
 VB5  H28  C30  H27  107.96  3.000
 VB5  H29  C30  N29  112.13  3.000
 VB5  H28  C30  N29  111.96  3.000
 VB5  H27  C30  N29  108.61  3.000
 VB5  H30  C31  C28  120.27  3.000
 VB5  H30  C31  C24  122.39  3.000
 VB5  C28  C31  C24  117.33  3.000
 VB5  H32  C34  H31  106.28  3.000
 VB5  H32  C34  N06  110.94  3.000
 VB5  H31  C34  N06  108.91  3.000
 VB5  H32  C34  C35  110.56  3.000
 VB5  H31  C34  C35  109.08  3.000
 VB5  N06  C34  C35  110.93  3.000
 VB5  H34  C35  H33  106.74  3.000
 VB5  H34  C35  C34  108.29  3.000
 VB5  H33  C35  C34  109.43  3.000
 VB5  H34  C35  C02  108.98  3.000
 VB5  H33  C35  C02  110.12  3.000
 VB5  C34  C35  C02  113.07  3.000
 VB5  C34  N06  C07  111.72  3.000
 VB5  C34  N06  C05  111.05  3.000
 VB5  C07  N06  C05  112.49  3.000
 VB5  H36  N16  C17  116.12  3.000
 VB5  H36  N16  C15  117.44  3.000
 VB5  C17  N16  C15  122.62  3.000
 VB5  C24  N23  C22  120.43  3.000
 VB5  C22  N23  C21  111.67  3.000
 VB5  C24  N23  C21  121.65  3.000
 VB5  C26  N25  C24  116.74  3.000
 VB5  C28  N27  C26  115.42  3.000
 VB5  H37  N29  C30  119.00  3.000
 VB5  H37  N29  C28  116.53  3.000
 VB5  C30  N29  C28  124.44  3.000
 VB5  H38  O13  C12  111.57  3.000
 VB5  H39  O32  C18  109.02  3.000
 VB5  H13  C01  H12  107.37  3.000
 VB5  H13  C01  H11  107.68  3.000
 VB5  H12  C01  H11  107.38  3.000
 VB5  H13  C01  C02  110.56  3.000
 VB5  H12  C01  C02  112.96  3.000
 VB5  H11  C01  C02  110.68  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
 VB5  CONST_01  C11  C08  C09  C10     0.00   0.0  0
 VB5  CONST_02  C11  C12  C14  C10     0.00   0.0  0
 VB5  CONST_03  N27  C28  C31  C24     0.00   0.0  0
 VB5  CONST_04  N27  C26  N25  C24     0.00   0.0  0
 VB5  CONST_05  C31  C28  N27  C26     0.00   0.0  0
 VB5  CONST_06  C31  C24  N25  C26     0.00   0.0  0
 VB5  CONST_07  N25  C24  C31  C28     0.00   0.0  0
 VB5  CONST_08  N25  C26  N27  C28     0.00   0.0  0
 VB5  CONST_09  C14  C10  C09  C08     0.00   0.0  0
 VB5  CONST_10  C14  C12  C11  C08     0.00   0.0  0
 VB5  CONST_11  C12  C11  C08  C09     0.00   0.0  0
 VB5  CONST_12  C12  C14  C10  C09     0.00   0.0  0
 VB5  CONST_13  N23  C24  N25  C26   180.00   0.0  0
 VB5  CONST_14  N23  C24  C31  C28   180.00   0.0  0
 VB5  CONST_15  C07  C08  C09  C10   180.00   0.0  0
 VB5  CONST_16  O13  C12  C14  C10   180.00   0.0  0
 VB5  CONST_17  C09  C10  C14  C15   180.00   0.0  0
 VB5  CONST_18  C11  C12  C14  C15   180.00   0.0  0
 VB5  CONST_19  N29  C28  C31  C24   180.00   0.0  0
 VB5  CONST_20  N29  C28  N27  C26   180.00   0.0  0
 VB5  CONST_21  C12  C11  C08  C07   180.00   0.0  0
 VB5  CONST_22  O13  C12  C11  C08   180.00   0.0  0
 VB5  CONST_23  H10  C26  N25  C24   180.00   0.0  0
 VB5  CONST_24  H10  C26  N27  C28   180.00   0.0  0
 VB5  CONST_25  H1   C10  C09  C08   180.00   0.0  0
 VB5  CONST_26  H24  C11  C08  C09   180.00   0.0  0
 VB5  CONST_27  H23  C09  C08  C11   180.00   0.0  0
 VB5  CONST_28  H1   C10  C14  C12   180.00   0.0  0
 VB5  CONST_29  H23  C09  C10  C14   180.00   0.0  0
 VB5  CONST_30  H24  C11  C12  C14   180.00   0.0  0
 VB5  CONST_31  H30  C31  C24  N23     0.00   0.0  0
 VB5  CONST_32  H30  C31  C24  N25   180.00   0.0  0
 VB5  CONST_33  H30  C31  C28  N27   180.00   0.0  0
 VB5  CONST_34  C31  C28  N29  C30     0.00   0.0  0
 VB5  CONST_35  N27  C28  N29  C30   180.00   0.0  0
 VB5  CONST_36  H37  N29  C28  C31   180.00   0.0  0
 VB5  CONST_37  H37  N29  C28  N27     0.00   0.0  0
 VB5  CONST_38  C14  C15  N16  C17   180.00   0.0  0
 VB5  CONST_40  O33  C15  N16  C17     0.00   0.0  0
 VB5  Var_01    C24  N23  C21  C20   -89.70  30.0  1
 VB5  Var_02    C22  N23  C21  C20    62.60  30.0  1
 VB5  Var_03    C18  C19  C20  C21    51.81  30.0  1
 VB5  Var_04    C31  C24  N23  C21   -11.26  30.0  2
 VB5  Var_05    N25  C24  N23  C21   170.72  30.0  2
 VB5  Var_06    C18  C22  N23  C21   -61.80  30.0  1
 VB5  Var_07    C31  C24  N23  C22  -161.19  30.0  2
 VB5  Var_08    N25  C24  N23  C22    20.80  30.0  2
 VB5  Var_09    C18  C22  N23  C24    90.88  30.0  1
 VB5  Var_10    N06  C05  C04  C02    56.70  30.0  1
 VB5  Var_11    N06  C34  C35  C02   -56.14  30.0  1
 VB5  Var_12    C34  N06  C05  C04   -60.16  30.0  1
 VB5  Var_13    C34  C35  C02  C04    50.23  30.0  1
 VB5  Var_14    C35  C02  C04  C05   -50.63  30.0  1
 VB5  Var_15    C35  C34  N06  C05    60.06  30.0  1
 VB5  Var_16    N23  C21  C20  C19   -56.31  30.0  1
 VB5  Var_17    C05  C04  C02  C01    70.81  30.0  1
 VB5  Var_18    C34  C35  C02  C01   -71.11  30.0  1
 VB5  Var_19    C05  C04  C02  C03  -169.54  30.0  1
 VB5  Var_20    C34  C35  C02  C03   169.21  30.0  1
 VB5  Var_21    C07  N06  C05  C04   173.79  30.0  1
 VB5  Var_22    C08  C07  N06  C05  -163.86  30.0  1
 VB5  Var_23    C35  C34  N06  C07  -173.47  30.0  1
 VB5  Var_24    C34  N06  C07  C08    70.45  30.0  3
 VB5  Var_25    N06  C07  C08  C09  -138.13  30.0  2
 VB5  Var_26    N06  C07  C08  C11    43.83  30.0  2
 VB5  Var_27    H25  C19  C20  C21   174.78  30.0  1
 VB5  Var_28    H26  C19  C20  C21   -68.38  30.0  1
 VB5  Var_29    H8   C22  N23  C21    58.99  30.0  1
 VB5  Var_30    H9   C22  N23  C21   175.64  30.0  1
 VB5  Var_31    H6   C21  N23  C22   -56.72  30.0  1
 VB5  Var_32    H7   C21  N23  C22  -172.21  30.0  1
 VB5  Var_33    H6   C21  N23  C24   150.99  30.0  1
 VB5  Var_34    H7   C21  N23  C24    35.50  30.0  1
 VB5  Var_35    H8   C22  N23  C24  -148.34  30.0  1
 VB5  Var_36    H9   C22  N23  C24   -31.68  30.0  1
 VB5  Var_37    H19  C05  C04  C02   176.11  30.0  1
 VB5  Var_38    H20  C05  C04  C02   -67.29  30.0  1
 VB5  Var_39    H31  C34  C35  C02  -176.10  30.0  1
 VB5  Var_40    H32  C34  C35  C02    67.37  30.0  1
 VB5  Var_41    H33  C35  C02  C04   172.98  30.0  1
 VB5  Var_42    H34  C35  C02  C04   -70.25  30.0  1
 VB5  Var_43    H31  C34  N06  C05  -179.88  30.0  1
 VB5  Var_44    H32  C34  N06  C05   -63.24  30.0  1
 VB5  Var_45    H4   C20  C19  C18   -69.73  30.0  1
 VB5  Var_46    H5   C20  C19  C18   172.43  30.0  1
 VB5  Var_47    H6   C21  C20  C19    61.62  30.0  1
 VB5  Var_48    H7   C21  C20  C19   179.16  30.0  1
 VB5  Var_49    H19  C05  N06  C34  -179.98  30.0  1
 VB5  Var_50    H20  C05  N06  C34    63.10  30.0  1
 VB5  Var_51    H17  C04  C02  C35  -173.48  30.0  1
 VB5  Var_52    H18  C04  C02  C35    69.73  30.0  1
 VB5  Var_53    H17  C04  C05  N06   179.90  30.0  1
 VB5  Var_54    H18  C04  C05  N06   -64.13  30.0  1
 VB5  Var_55    H33  C35  C34  N06  -179.28  30.0  1
 VB5  Var_56    H34  C35  C34  N06    64.73  30.0  1
 VB5  Var_57    H4   C20  C21  N23    65.76  30.0  1
 VB5  Var_58    H5   C20  C21  N23  -177.01  30.0  1
 VB5  Var_59    O33  C15  C14  C10   -41.30  30.0  2
 VB5  Var_60    N16  C15  C14  C10   138.80  30.0  2
 VB5  Var_61    O33  C15  C14  C12   135.68  30.0  2
 VB5  Var_62    N16  C15  C14  C12   -44.22  30.0  2
 VB5  Var_63    H17  C04  C02  C01   -52.04  30.0  1
 VB5  Var_64    H18  C04  C02  C01  -168.83  30.0  1
 VB5  Var_65    H33  C35  C02  C01    51.65  30.0  1
 VB5  Var_66    H34  C35  C02  C01   168.42  30.0  1
 VB5  Var_67    H17  C04  C02  C03    67.61  30.0  1
 VB5  Var_68    H18  C04  C02  C03   -49.18  30.0  1
 VB5  Var_69    H33  C35  C02  C03   -68.03  30.0  1
 VB5  Var_70    H34  C35  C02  C03    48.74  30.0  1
 VB5  Var_71    H11  C01  C02  C04   178.74  30.0  3
 VB5  Var_72    H12  C01  C02  C04   -60.82  30.0  3
 VB5  Var_73    H13  C01  C02  C04    59.52  30.0  3
 VB5  Var_74    H14  C03  C02  C04   178.85  30.0  3
 VB5  Var_75    H15  C03  C02  C04   -61.27  30.0  3
 VB5  Var_76    H16  C03  C02  C04    58.83  30.0  3
 VB5  Var_77    H21  C07  N06  C05   -44.38  30.0  1
 VB5  Var_78    H22  C07  N06  C05    72.39  30.0  1
 VB5  Var_79    H19  C05  N06  C07    53.97  30.0  1
 VB5  Var_80    H20  C05  N06  C07   -62.95  30.0  1
 VB5  Var_81    H31  C34  N06  C07   -53.40  30.0  1
 VB5  Var_82    H32  C34  N06  C07    63.24  30.0  1
 VB5  Var_83    H21  C07  C08  C09   102.42  30.0  2
 VB5  Var_84    H22  C07  C08  C09   -12.61  30.0  2
 VB5  Var_85    H21  C07  C08  C11   -75.61  30.0  2
 VB5  Var_86    H22  C07  C08  C11   169.36  30.0  2
 VB5  Var_87    H21  C07  N06  C34  -170.07  30.0  1
 VB5  Var_88    H22  C07  N06  C34   -53.30  30.0  1
 VB5  Var_89    H11  C01  C02  C35   -61.63  30.0  3
 VB5  Var_90    H12  C01  C02  C35    58.81  30.0  3
 VB5  Var_91    H13  C01  C02  C35   179.15  30.0  3
 VB5  Var_92    H14  C03  C02  C35    60.90  30.0  3
 VB5  Var_93    H15  C03  C02  C35  -179.22  30.0  3
 VB5  Var_94    H16  C03  C02  C35   -59.12  30.0  3
 VB5  Var_95    C18  C17  N16  C15  -106.18  30.0  3
 VB5  Var_96    H27  C30  N29  C28  -179.75  30.0  3
 VB5  Var_97    H28  C30  N29  C28   -60.63  30.0  3
 VB5  Var_98    H29  C30  N29  C28    60.93  30.0  3
 VB5  Var_99    H14  C03  C02  C01   -60.19  30.0  3
 VB5  Var_100   H15  C03  C02  C01    59.68  30.0  3
 VB5  Var_101   H16  C03  C02  C01   179.79  30.0  3
 VB5  Var_102   H11  C01  C02  C03    58.54  30.0  3
 VB5  Var_103   H12  C01  C02  C03   178.98  30.0  3
 VB5  Var_104   H13  C01  C02  C03   -60.68  30.0  3
 VB5  Var_105   H36  N16  C17  C18    96.42  30.0  2
 VB5  Var_106   H2   C17  N16  C15    15.95  30.0  3
 VB5  Var_107   H3   C17  N16  C15   132.09  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
 VB5  chir_01  C18  C22  C19  O32  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
 VB5  plan-1  C28  0.020
 VB5  plan-1  C30  0.020
 VB5  plan-1  N29  0.020
 VB5  plan-1  H37  0.020
 VB5  plan-2  C10  0.020
 VB5  plan-2  C15  0.020
 VB5  plan-2  C07  0.020
 VB5  plan-2  C08  0.020
 VB5  plan-2  C09  0.020
 VB5  plan-2  C11  0.020
 VB5  plan-2  C12  0.020
 VB5  plan-2  C14  0.020
 VB5  plan-2  O13  0.020
 VB5  plan-2  H1   0.020
 VB5  plan-2  H23  0.020
 VB5  plan-2  H24  0.020
 VB5  plan-3  C24  0.020
 VB5  plan-3  C26  0.020
 VB5  plan-3  C28  0.020
 VB5  plan-3  C31  0.020
 VB5  plan-3  N23  0.020
 VB5  plan-3  N25  0.020
 VB5  plan-3  N27  0.020
 VB5  plan-3  N29  0.020
 VB5  plan-3  H10  0.020
 VB5  plan-3  H30  0.020
 VB5  plan-4  C15  0.020
 VB5  plan-4  C17  0.020
 VB5  plan-4  C14  0.020
 VB5  plan-4  N16  0.020
 VB5  plan-4  O33  0.020
 VB5  plan-4  H36  0.020

