# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 13:11:29 2022
#   Inital geometry file: a 198 line input string
#   Ligand name: 4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methylsulfanyl-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSc1cc(CN2CCC(C)(C)CC2)ccc1C(=O)NC[C@]3(O)CCCN(C3)c4cc(NCc5ccccc5)ncn4
#
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
 VB8  VB8  "4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methylsulfanyl-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide"
  ligand  86  42  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_VB8
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
 VB8  C10  C  CR16  0  -0.245  -46.1127  31.1888  23.6637
 VB8  C15  C  CR6   0  -0.001  -44.9357  31.8716  23.9663
 VB8  C20  C  CH2   0  -0.449  -44.1853  36.5145  24.4181
 VB8  C21  C  CH2   0  -0.430  -43.3884  37.6608  23.7971
 VB8  C22  C  CH2   0  -0.348  -41.9077  37.3042  23.7514
 VB8  C02  C  CT    0  -0.099  -42.8445  24.5659  23.5468
 VB8  C03  C  CH3   0  -0.648  -43.9690  23.5292  23.5018
 VB8  C04  C  CH2   0  -0.404  -43.2326  25.7545  24.4345
 VB8  C05  C  CH2   0  -0.285  -44.3098  26.6345  23.8183
 VB8  C07  C  CH2   0  -0.324  -44.8739  28.0343  21.9543
 VB8  C08  C  CR6   0   0.105  -44.9053  29.3514  22.6833
 VB8  C09  C  CR16  0  -0.302  -46.1027  29.9486  23.0474
 VB8  C11  C  CR16  0  -0.252  -43.7244  30.0300  22.9655
 VB8  C12  C  CR6   0  -0.151  -43.7205  31.2687  23.5967
 VB8  C16  C  C     0   0.499  -45.1433  33.2021  24.6467
 VB8  C19  C  CT    0   0.216  -43.6086  36.0624  25.7589
 VB8  C23  C  CH2   0  -0.369  -42.1045  35.7913  25.6059
 VB8  C25  C  CR6   0   0.558  -40.9243  37.9022  25.9200
 VB8  C27  C  CR16  0   0.053  -40.2187  38.4485  28.0067
 VB8  C29  C  CR6   0   0.524  -40.0426  40.0572  26.4418
 VB8  C31  C  CH2   0  -0.370  -39.8912  41.9374  24.8545
 VB8  C32  C  CR6   0   0.085  -41.3425  42.0840  24.4500
 VB8  C33  C  CR16  0  -0.300  -41.7337  41.8188  23.1419
 VB8  C34  C  CR16  0  -0.241  -43.0618  41.9533  22.7567
 VB8  C35  C  CR16  0  -0.267  -44.0158  42.3540  23.6814
 VB8  C36  C  CR16  0  -0.240  -43.6326  42.6218  24.9903
 VB8  C37  C  CR16  0  -0.281  -42.3050  42.4877  25.3710
 VB8  C38  C  CR16  0  -0.501  -40.5676  39.1838  25.4905
 VB8  C41  C  CH2   0  -0.285  -43.6486  26.0055  21.6037
 VB8  C42  C  CH2   0  -0.406  -42.5461  25.1090  22.1441
 VB8  N06  N  NT    0  -0.415  -43.9058  27.1138  22.5071
 VB8  N17  N  NH1   0  -0.642  -44.2057  33.6187  25.5115
 VB8  N24  N  NT    0  -0.471  -41.4260  36.9590  25.0782
 VB8  N26  N  N     0  -0.505  -40.7453  37.5430  27.2058
 VB8  N28  N  N     0  -0.484  -39.8547  39.6812  27.7210
 VB8  N30  N  NH1   0  -0.653  -39.6979  41.3255  26.1425
 VB8  O39  O  OH1   0  -0.667  -43.8225  37.1230  26.6702
 VB8  O40  O  O     0  -0.480  -46.1756  33.8255  24.4401
 VB8  S13  S  S2    0  -0.029  -42.1122  31.9866  23.8694
 VB8  H1   H  HCR6  0   0.262  -47.0611  31.6343  23.9301
 VB8  H2   H  HCH2  0   0.241  -45.2335  36.7962  24.5456
 VB8  H3   H  HCH2  0   0.240  -44.1713  35.6674  23.7290
 VB8  H4   H  HCH2  0   0.229  -43.5287  38.5855  24.3623
 VB8  H5   H  HCH2  0   0.237  -43.7488  37.8533  22.7843
 VB8  H6   H  HCH2  0   0.254  -41.7586  36.4300  23.1110
 VB8  H7   H  HCH2  0   0.265  -41.3114  38.1010  23.3138
 VB8  H8   H  HCH3  0   0.220  -40.7569  24.5977  24.1587
 VB8  H9   H  HCH3  0   0.220  -41.7702  23.5223  25.1226
 VB8  H10  H  HCH3  0   0.220  -41.2842  23.0502  23.4945
 VB8  H11  H  HCH3  0   0.222  -44.1738  23.1418  24.5024
 VB8  H12  H  HCH3  0   0.227  -44.9055  23.9277  23.1101
 VB8  H13  H  HCH3  0   0.222  -43.6859  22.6831  22.8719
 VB8  H14  H  HCH2  0   0.223  -43.5718  25.3984  25.4119
 VB8  H15  H  HCH2  0   0.217  -42.3451  26.3704  24.6158
 VB8  H16  H  HCH2  0   0.238  -44.4869  27.4920  24.4716
 VB8  H17  H  HCH2  0   0.193  -45.2673  26.0878  23.7614
 VB8  H18  H  HCH2  0   0.256  -44.6010  28.2268  20.9117
 VB8  H19  H  HCH2  0   0.216  -45.8908  27.6077  21.9299
 VB8  H20  H  HCR6  0   0.257  -47.0410  29.4454  22.8471
 VB8  H21  H  HCR6  0   0.260  -42.7792  29.5852  22.6807
 VB8  H22  H  HCH3  0   0.282  -41.1230  33.7619  22.6511
 VB8  H23  H  HCH3  0   0.283  -42.2103  32.8284  21.6058
 VB8  H24  H  HCH3  0   0.275  -42.8709  34.0112  22.7643
 VB8  H25  H  HCH2  0   0.257  -45.3802  35.0512  26.4516
 VB8  H26  H  HCH2  0   0.255  -43.9095  34.5928  27.2982
 VB8  H27  H  HCH2  0   0.262  -41.9469  34.9657  24.9075
 VB8  H28  H  HCH2  0   0.273  -41.6620  35.5006  26.5576
 VB8  H29  H  HCR6  0   0.242  -40.0732  38.1375  29.0378
 VB8  H30  H  HCH2  0   0.254  -39.3549  41.3794  24.0800
 VB8  H31  H  HCH2  0   0.285  -39.4211  42.9205  24.8994
 VB8  H32  H  HCR6  0   0.252  -40.9946  41.4903  22.4197
 VB8  H33  H  HCR6  0   0.253  -43.3507  41.7355  21.7364
 VB8  H34  H  HCR6  0   0.253  -45.0524  42.4539  23.3865
 VB8  H35  H  HCR6  0   0.253  -44.3711  42.9350  25.7173
 VB8  H36  H  HCR6  0   0.247  -42.0186  42.6903  26.3961
 VB8  H37  H  HCR6  0   0.275  -40.7174  39.5095  24.4752
 VB8  H38  H  HCH2  0   0.235  -43.3406  26.4115  20.6366
 VB8  H39  H  HCH2  0   0.191  -44.5634  25.4182  21.4141
 VB8  H40  H  HCH2  0   0.224  -42.3770  24.2836  21.4460
 VB8  H41  H  HCH2  0   0.217  -41.6172  25.6888  22.1757
 VB8  H43  H  HNH1  0   0.406  -43.3778  33.0544  25.6295
 VB8  H44  H  HNH1  0   0.390  -39.3557  41.8895  26.9022
 VB8  H45  H  HOH1  0   0.445  -43.2527  36.9947  27.4378
 VB8  C01  C  CH3   0  -0.638  -41.5935  23.8972  24.1117
 VB8  C14  C  CH3   0  -0.773  -42.0930  33.2707  22.5926
 VB8  C18  C  CH2   0  -0.319  -44.3250  34.8156  26.3113

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
 VB8  C34  C33  aromatic  1.389  0.020  1.389
 VB8  C34  C35  aromatic  1.388  0.020  1.388
 VB8  C41  C42  single    1.520  0.020  1.520
 VB8  C41  N06  single    1.453  0.020  1.453
 VB8  C07  N06  single    1.446  0.020  1.446
 VB8  C07  C08  single    1.506  0.020  1.506
 VB8  C33  C32  aromatic  1.391  0.020  1.391
 VB8  C03  C02  single    1.530  0.020  1.530
 VB8  C42  C02  single    1.534  0.020  1.534
 VB8  N06  C05  single    1.453  0.020  1.453
 VB8  C35  C36  aromatic  1.390  0.020  1.390
 VB8  C08  C09  aromatic  1.387  0.020  1.387
 VB8  C08  C11  aromatic  1.391  0.020  1.391
 VB8  C09  C10  aromatic  1.385  0.020  1.385
 VB8  C02  C01  single    1.527  0.020  1.527
 VB8  C02  C04  single    1.533  0.020  1.533
 VB8  C05  C04  single    1.521  0.020  1.521
 VB8  C32  C31  single    1.514  0.020  1.514
 VB8  C32  C37  aromatic  1.392  0.020  1.392
 VB8  C31  N30  single    1.439  0.020  1.439
 VB8  C11  C12  aromatic  1.390  0.020  1.390
 VB8  C10  C15  aromatic  1.394  0.020  1.394
 VB8  C36  C37  aromatic  1.388  0.020  1.388
 VB8  C12  C15  aromatic  1.406  0.020  1.406
 VB8  C12  S13  single    1.782  0.020  1.782
 VB8  C14  S13  single    1.811  0.020  1.811
 VB8  C15  C16  single    1.509  0.020  1.509
 VB8  C22  C21  single    1.524  0.020  1.524
 VB8  C22  N24  single    1.453  0.020  1.453
 VB8  N30  C29  single    1.348  0.020  1.348
 VB8  C21  C20  single    1.528  0.020  1.528
 VB8  C38  C29  aromatic  1.394  0.020  1.394
 VB8  C38  C25  aromatic  1.398  0.020  1.398
 VB8  C16  O40  double    1.224  0.020  1.224
 VB8  C16  N17  single    1.342  0.020  1.342
 VB8  C20  C19  single    1.528  0.020  1.528
 VB8  C29  N28  aromatic  1.346  0.020  1.346
 VB8  N24  C25  single    1.360  0.020  1.360
 VB8  N24  C23  single    1.450  0.020  1.450
 VB8  C25  N26  aromatic  1.347  0.020  1.347
 VB8  N17  C18  single    1.444  0.020  1.444
 VB8  C23  C19  single    1.536  0.020  1.536
 VB8  C19  C18  single    1.540  0.020  1.540
 VB8  C19  O39  single    1.415  0.020  1.415
 VB8  N28  C27  aromatic  1.317  0.020  1.317
 VB8  N26  C27  aromatic  1.319  0.020  1.319
 VB8  C10  H1   single    0.930  0.020  1.080
 VB8  C20  H2   single    0.970  0.020  1.090
 VB8  C20  H3   single    0.970  0.020  1.090
 VB8  C21  H4   single    0.970  0.020  1.090
 VB8  C21  H5   single    0.970  0.020  1.090
 VB8  C22  H6   single    0.970  0.020  1.090
 VB8  C22  H7   single    0.970  0.020  1.090
 VB8  C01  H8   single    0.970  0.020  1.090
 VB8  C01  H9   single    0.970  0.020  1.090
 VB8  C01  H10  single    0.970  0.020  1.090
 VB8  C03  H11  single    0.970  0.020  1.090
 VB8  C03  H12  single    0.970  0.020  1.090
 VB8  C03  H13  single    0.970  0.020  1.090
 VB8  C04  H14  single    0.970  0.020  1.090
 VB8  C04  H15  single    0.970  0.020  1.090
 VB8  C05  H16  single    0.970  0.020  1.090
 VB8  C05  H17  single    0.970  0.020  1.090
 VB8  C07  H18  single    0.970  0.020  1.090
 VB8  C07  H19  single    0.970  0.020  1.090
 VB8  C09  H20  single    0.930  0.020  1.080
 VB8  C11  H21  single    0.930  0.020  1.080
 VB8  C14  H22  single    0.970  0.020  1.090
 VB8  C14  H23  single    0.970  0.020  1.090
 VB8  C14  H24  single    0.970  0.020  1.090
 VB8  C18  H25  single    0.970  0.020  1.090
 VB8  C18  H26  single    0.970  0.020  1.090
 VB8  C23  H27  single    0.970  0.020  1.090
 VB8  C23  H28  single    0.970  0.020  1.090
 VB8  C27  H29  single    0.930  0.020  1.080
 VB8  C31  H30  single    0.970  0.020  1.090
 VB8  C31  H31  single    0.970  0.020  1.090
 VB8  C33  H32  single    0.930  0.020  1.080
 VB8  C34  H33  single    0.930  0.020  1.080
 VB8  C35  H34  single    0.930  0.020  1.080
 VB8  C36  H35  single    0.930  0.020  1.080
 VB8  C37  H36  single    0.930  0.020  1.080
 VB8  C38  H37  single    0.930  0.020  1.080
 VB8  C41  H38  single    0.970  0.020  1.090
 VB8  C41  H39  single    0.970  0.020  1.090
 VB8  C42  H40  single    0.970  0.020  1.090
 VB8  C42  H41  single    0.970  0.020  1.090
 VB8  N17  H43  single    0.860  0.020  1.020
 VB8  N30  H44  single    0.860  0.020  1.020
 VB8  O39  H45  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
 VB8  H1   C10  C09  119.00  3.000
 VB8  H1   C10  C15  119.04  3.000
 VB8  C09  C10  C15  121.95  3.000
 VB8  C16  C15  C12  128.00  3.000
 VB8  C16  C15  C10  114.43  3.000
 VB8  C12  C15  C10  117.56  3.000
 VB8  H3   C20  H2   106.61  3.000
 VB8  H3   C20  C19  108.62  3.000
 VB8  H2   C20  C19  109.63  3.000
 VB8  H3   C20  C21  108.59  3.000
 VB8  H2   C20  C21  110.75  3.000
 VB8  C19  C20  C21  112.44  3.000
 VB8  H5   C21  H4   106.74  3.000
 VB8  H5   C21  C22  109.52  3.000
 VB8  H4   C21  C22  109.77  3.000
 VB8  H5   C21  C20  109.70  3.000
 VB8  H4   C21  C20  110.96  3.000
 VB8  C22  C21  C20  110.09  3.000
 VB8  H7   C22  H6   105.98  3.000
 VB8  H7   C22  N24  111.09  3.000
 VB8  H6   C22  N24  107.43  3.000
 VB8  H7   C22  C21  111.94  3.000
 VB8  H6   C22  C21  109.69  3.000
 VB8  N24  C22  C21  110.51  3.000
 VB8  C42  C02  C04  107.72  3.000
 VB8  C04  C02  C03  110.86  3.000
 VB8  C42  C02  C03  110.86  3.000
 VB8  C04  C02  C01  109.44  3.000
 VB8  C42  C02  C01  109.52  3.000
 VB8  C03  C02  C01  108.43  3.000
 VB8  H13  C03  H12  107.36  3.000
 VB8  H13  C03  H11  107.59  3.000
 VB8  H12  C03  H11  107.32  3.000
 VB8  H13  C03  C02  110.57  3.000
 VB8  H12  C03  C02  113.20  3.000
 VB8  H11  C03  C02  110.56  3.000
 VB8  H15  C04  H14  106.64  3.000
 VB8  H15  C04  C05  108.39  3.000
 VB8  H14  C04  C05  109.31  3.000
 VB8  H15  C04  C02  109.06  3.000
 VB8  H14  C04  C02  110.08  3.000
 VB8  C05  C04  C02  113.15  3.000
 VB8  H17  C05  H16  106.19  3.000
 VB8  H17  C05  N06  110.98  3.000
 VB8  H16  C05  N06  109.01  3.000
 VB8  H17  C05  C04  110.39  3.000
 VB8  H16  C05  C04  109.06  3.000
 VB8  N06  C05  C04  111.06  3.000
 VB8  H19  C07  H18  106.07  3.000
 VB8  H19  C07  N06  112.30  3.000
 VB8  H18  C07  N06  108.01  3.000
 VB8  H19  C07  C08  109.26  3.000
 VB8  H18  C07  C08  108.21  3.000
 VB8  N06  C07  C08  112.69  3.000
 VB8  C11  C08  C09  118.02  3.000
 VB8  C11  C08  C07  120.48  3.000
 VB8  C09  C08  C07  121.46  3.000
 VB8  H20  C09  C08  119.95  3.000
 VB8  H20  C09  C10  119.47  3.000
 VB8  C08  C09  C10  120.58  3.000
 VB8  H21  C11  C12  118.88  3.000
 VB8  H21  C11  C08  119.17  3.000
 VB8  C12  C11  C08  121.95  3.000
 VB8  S13  C12  C11  115.52  3.000
 VB8  S13  C12  C15  124.54  3.000
 VB8  C11  C12  C15  119.93  3.000
 VB8  O40  C16  N17  122.69  3.000
 VB8  N17  C16  C15  117.93  3.000
 VB8  O40  C16  C15  119.30  3.000
 VB8  O39  C19  C23  110.16  3.000
 VB8  O39  C19  C18  107.79  3.000
 VB8  C23  C19  C18  110.38  3.000
 VB8  O39  C19  C20  106.64  3.000
 VB8  C18  C19  C20  112.25  3.000
 VB8  C23  C19  C20  109.54  3.000
 VB8  H28  C23  H27  107.35  3.000
 VB8  H28  C23  N24  110.05  3.000
 VB8  H27  C23  N24  107.96  3.000
 VB8  H28  C23  C19  110.98  3.000
 VB8  H27  C23  C19  109.77  3.000
 VB8  N24  C23  C19  110.63  3.000
 VB8  N26  C25  N24  117.06  3.000
 VB8  N26  C25  C38  120.26  3.000
 VB8  N24  C25  C38  122.66  3.000
 VB8  H29  C27  N28  115.90  3.000
 VB8  H29  C27  N26  115.68  3.000
 VB8  N28  C27  N26  128.42  3.000
 VB8  N30  C29  N28  115.98  3.000
 VB8  N28  C29  C38  121.72  3.000
 VB8  N30  C29  C38  122.30  3.000
 VB8  H31  C31  H30  106.11  3.000
 VB8  H31  C31  N30  106.77  3.000
 VB8  H30  C31  N30  110.53  3.000
 VB8  H31  C31  C32  109.69  3.000
 VB8  H30  C31  C32  109.27  3.000
 VB8  N30  C31  C32  114.15  3.000
 VB8  C37  C32  C33  118.89  3.000
 VB8  C37  C32  C31  120.95  3.000
 VB8  C33  C32  C31  120.16  3.000
 VB8  H32  C33  C34  119.74  3.000
 VB8  H32  C33  C32  119.51  3.000
 VB8  C34  C33  C32  120.74  3.000
 VB8  H33  C34  C35  120.18  3.000
 VB8  H33  C34  C33  119.80  3.000
 VB8  C35  C34  C33  120.02  3.000
 VB8  H34  C35  C36  120.19  3.000
 VB8  H34  C35  C34  120.23  3.000
 VB8  C36  C35  C34  119.58  3.000
 VB8  H35  C36  C37  119.76  3.000
 VB8  H35  C36  C35  120.00  3.000
 VB8  C37  C36  C35  120.23  3.000
 VB8  H36  C37  C36  119.63  3.000
 VB8  H36  C37  C32  119.83  3.000
 VB8  C36  C37  C32  120.54  3.000
 VB8  H37  C38  C29  120.42  3.000
 VB8  H37  C38  C25  122.11  3.000
 VB8  C29  C38  C25  117.44  3.000
 VB8  H39  C41  H38  106.21  3.000
 VB8  H39  C41  N06  111.47  3.000
 VB8  H38  C41  N06  108.46  3.000
 VB8  H39  C41  C42  110.39  3.000
 VB8  H38  C41  C42  109.22  3.000
 VB8  N06  C41  C42  110.93  3.000
 VB8  H41  C42  H40  106.66  3.000
 VB8  H41  C42  C41  108.24  3.000
 VB8  H40  C42  C41  109.28  3.000
 VB8  H41  C42  C02  109.03  3.000
 VB8  H40  C42  C02  110.28  3.000
 VB8  C41  C42  C02  113.13  3.000
 VB8  C41  N06  C07  111.50  3.000
 VB8  C07  N06  C05  111.64  3.000
 VB8  C41  N06  C05  111.01  3.000
 VB8  H43  N17  C18  117.81  3.000
 VB8  H43  N17  C16  118.36  3.000
 VB8  C18  N17  C16  123.81  3.000
 VB8  C25  N24  C23  120.39  3.000
 VB8  C23  N24  C22  111.62  3.000
 VB8  C25  N24  C22  121.51  3.000
 VB8  C27  N26  C25  116.73  3.000
 VB8  C29  N28  C27  115.41  3.000
 VB8  H44  N30  C31  118.89  3.000
 VB8  H44  N30  C29  116.54  3.000
 VB8  C31  N30  C29  124.36  3.000
 VB8  H45  O39  C19  108.89  3.000
 VB8  C14  S13  C12  100.80  3.000
 VB8  H10  C01  H9   107.61  3.000
 VB8  H10  C01  H8   107.74  3.000
 VB8  H9   C01  H8   107.70  3.000
 VB8  H10  C01  C02  111.25  3.000
 VB8  H9   C01  C02  111.11  3.000
 VB8  H8   C01  C02  111.26  3.000
 VB8  H24  C14  H23  110.06  3.000
 VB8  H24  C14  H22  108.76  3.000
 VB8  H23  C14  H22  109.16  3.000
 VB8  H24  C14  S13  111.34  3.000
 VB8  H23  C14  S13  110.50  3.000
 VB8  H22  C14  S13  106.95  3.000
 VB8  H26  C18  H25  107.20  3.000
 VB8  H26  C18  N17  107.42  3.000
 VB8  H25  C18  N17  109.28  3.000
 VB8  H26  C18  C19  108.17  3.000
 VB8  H25  C18  C19  108.74  3.000
 VB8  N17  C18  C19  115.70  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
 VB8  CONST_01  C11  C08  C09  C10     0.00   0.0  0
 VB8  CONST_02  C11  C12  C15  C10     0.00   0.0  0
 VB8  CONST_03  C08  C09  C10  C15     0.00   0.0  0
 VB8  CONST_04  C08  C11  C12  C15     0.00   0.0  0
 VB8  CONST_05  C12  C11  C08  C09     0.00   0.0  0
 VB8  CONST_06  C12  C15  C10  C09     0.00   0.0  0
 VB8  CONST_07  N28  C29  C38  C25     0.00   0.0  0
 VB8  CONST_08  N28  C27  N26  C25     0.00   0.0  0
 VB8  CONST_09  C38  C29  N28  C27     0.00   0.0  0
 VB8  CONST_10  C38  C25  N26  C27     0.00   0.0  0
 VB8  CONST_11  N26  C25  C38  C29     0.00   0.0  0
 VB8  CONST_12  N26  C27  N28  C29     0.00   0.0  0
 VB8  CONST_13  C35  C34  C33  C32     0.00   0.0  0
 VB8  CONST_14  C35  C36  C37  C32     0.00   0.0  0
 VB8  CONST_15  C36  C35  C34  C33     0.00   0.0  0
 VB8  CONST_16  C36  C37  C32  C33     0.00   0.0  0
 VB8  CONST_17  C37  C32  C33  C34     0.00   0.0  0
 VB8  CONST_18  C37  C36  C35  C34     0.00   0.0  0
 VB8  CONST_19  N24  C25  N26  C27   180.00   0.0  0
 VB8  CONST_20  N24  C25  C38  C29   180.00   0.0  0
 VB8  CONST_21  C07  C08  C09  C10   180.00   0.0  0
 VB8  CONST_22  S13  C12  C15  C10   180.00   0.0  0
 VB8  CONST_23  C12  C11  C08  C07   180.00   0.0  0
 VB8  CONST_24  S13  C12  C11  C08   180.00   0.0  0
 VB8  CONST_25  C16  C15  C10  C09   180.00   0.0  0
 VB8  CONST_26  C16  C15  C12  C11   180.00   0.0  0
 VB8  CONST_27  N30  C29  C38  C25   180.00   0.0  0
 VB8  CONST_28  N30  C29  N28  C27   180.00   0.0  0
 VB8  CONST_29  C34  C33  C32  C31   180.00   0.0  0
 VB8  CONST_30  C36  C37  C32  C31   180.00   0.0  0
 VB8  CONST_31  H20  C09  C10  C15   180.00   0.0  0
 VB8  CONST_32  H21  C11  C12  C15   180.00   0.0  0
 VB8  CONST_33  H1   C10  C09  C08   180.00   0.0  0
 VB8  CONST_34  H21  C11  C08  C09   180.00   0.0  0
 VB8  CONST_35  H20  C09  C08  C11   180.00   0.0  0
 VB8  CONST_36  H1   C10  C15  C12   180.00   0.0  0
 VB8  CONST_37  H29  C27  N26  C25   180.00   0.0  0
 VB8  CONST_38  H29  C27  N28  C29   180.00   0.0  0
 VB8  CONST_39  H33  C34  C33  C32   180.00   0.0  0
 VB8  CONST_40  H35  C36  C37  C32   180.00   0.0  0
 VB8  CONST_41  H34  C35  C34  C33   180.00   0.0  0
 VB8  CONST_42  H36  C37  C32  C33   180.00   0.0  0
 VB8  CONST_43  H35  C36  C35  C34   180.00   0.0  0
 VB8  CONST_44  H32  C33  C34  C35   180.00   0.0  0
 VB8  CONST_45  H36  C37  C36  C35   180.00   0.0  0
 VB8  CONST_46  H33  C34  C35  C36   180.00   0.0  0
 VB8  CONST_47  H32  C33  C32  C37   180.00   0.0  0
 VB8  CONST_48  H34  C35  C36  C37   180.00   0.0  0
 VB8  CONST_49  H37  C38  C25  N24     0.00   0.0  0
 VB8  CONST_50  H37  C38  C25  N26   180.00   0.0  0
 VB8  CONST_51  H37  C38  C29  N28   180.00   0.0  0
 VB8  CONST_52  C38  C29  N30  C31     0.00   0.0  0
 VB8  CONST_53  N28  C29  N30  C31   180.00   0.0  0
 VB8  CONST_54  H44  N30  C29  C38   180.00   0.0  0
 VB8  CONST_55  H44  N30  C29  N28     0.00   0.0  0
 VB8  CONST_56  C18  N17  C16  C15   180.00   0.0  0
 VB8  CONST_57  H43  N17  C16  C15     0.00   0.0  0
 VB8  CONST_58  O40  C16  N17  C18     0.00   0.0  0
 VB8  CONST_59  H43  N17  C16  O40   180.00   0.0  0
 VB8  Var_01    N24  C22  C21  C20   -55.62  30.0  1
 VB8  Var_02    C25  N24  C22  C21   -89.61  30.0  1
 VB8  Var_03    C23  N24  C22  C21    62.19  30.0  1
 VB8  Var_04    C19  C20  C21  C22    51.46  30.0  1
 VB8  Var_05    C38  C25  N24  C22   -14.19  30.0  2
 VB8  Var_06    N26  C25  N24  C22   167.50  30.0  2
 VB8  Var_07    C19  C23  N24  C22   -62.23  30.0  1
 VB8  Var_08    N06  C41  C42  C02    56.55  30.0  1
 VB8  Var_09    N06  C05  C04  C02   -56.12  30.0  1
 VB8  Var_10    C41  C42  C02  C04   -50.73  30.0  1
 VB8  Var_11    C41  N06  C05  C04    59.38  30.0  1
 VB8  Var_12    C42  C41  N06  C05   -59.57  30.0  1
 VB8  Var_13    C42  C02  C04  C05    50.49  30.0  1
 VB8  Var_14    C25  N24  C23  C19    89.93  30.0  1
 VB8  Var_15    C38  C25  N24  C23  -163.57  30.0  2
 VB8  Var_16    N26  C25  N24  C23    18.12  30.0  2
 VB8  Var_17    C41  C42  C02  C01  -169.67  30.0  1
 VB8  Var_18    C05  C04  C02  C01   169.48  30.0  1
 VB8  Var_19    C41  C42  C02  C03    70.72  30.0  1
 VB8  Var_20    C05  C04  C02  C03   -70.96  30.0  1
 VB8  Var_21    C07  N06  C05  C04  -175.53  30.0  1
 VB8  Var_22    C08  C07  N06  C05    69.78  30.0  1
 VB8  Var_23    C42  C41  N06  C07   175.27  30.0  1
 VB8  Var_24    C41  N06  C07  C08  -165.40  30.0  3
 VB8  Var_25    N06  C07  C08  C09  -134.41  30.0  1
 VB8  Var_26    N06  C07  C08  C11    48.08  30.0  1
 VB8  Var_27    H6   C22  C21  C20    62.64  30.0  1
 VB8  Var_28    H7   C22  C21  C20   180.00  30.0  1
 VB8  Var_29    H2   C20  C21  C22   174.49  30.0  1
 VB8  Var_30    H3   C20  C21  C22   -68.76  30.0  1
 VB8  Var_31    H27  C23  N24  C22    57.90  30.0  1
 VB8  Var_32    H28  C23  N24  C22   174.77  30.0  1
 VB8  Var_33    H38  C41  C42  C02   176.04  30.0  1
 VB8  Var_34    H39  C41  C42  C02   -67.53  30.0  1
 VB8  Var_35    H16  C05  C04  C02  -176.28  30.0  1
 VB8  Var_36    H17  C05  C04  C02    67.41  30.0  1
 VB8  Var_37    H40  C42  C02  C04  -173.45  30.0  1
 VB8  Var_38    H41  C42  C02  C04    69.76  30.0  1
 VB8  Var_39    H38  C41  N06  C05  -179.51  30.0  1
 VB8  Var_40    H39  C41  N06  C05    63.90  30.0  1
 VB8  Var_41    H4   C21  C20  C19   -70.26  30.0  1
 VB8  Var_42    H5   C21  C20  C19   172.04  30.0  1
 VB8  Var_43    H6   C22  N24  C23   -57.45  30.0  1
 VB8  Var_44    H7   C22  N24  C23  -172.94  30.0  1
 VB8  Var_45    H6   C22  N24  C25   150.75  30.0  1
 VB8  Var_46    H7   C22  N24  C25    35.26  30.0  1
 VB8  Var_47    H27  C23  N24  C25  -149.94  30.0  1
 VB8  Var_48    H28  C23  N24  C25   -33.07  30.0  1
 VB8  Var_49    H16  C05  N06  C41   179.57  30.0  1
 VB8  Var_50    H17  C05  N06  C41   -63.82  30.0  1
 VB8  Var_51    H14  C04  C02  C42   173.12  30.0  1
 VB8  Var_52    H15  C04  C02  C42   -70.22  30.0  1
 VB8  Var_53    H40  C42  C41  N06   179.83  30.0  1
 VB8  Var_54    H41  C42  C41  N06   -64.38  30.0  1
 VB8  Var_55    H14  C04  C05  N06  -179.18  30.0  1
 VB8  Var_56    H15  C04  C05  N06    64.96  30.0  1
 VB8  Var_57    H4   C21  C22  N24    66.80  30.0  1
 VB8  Var_58    H5   C21  C22  N24  -176.31  30.0  1
 VB8  Var_59    O40  C16  C15  C10   -27.87  30.0  2
 VB8  Var_60    N17  C16  C15  C10   148.82  30.0  2
 VB8  Var_61    C14  S13  C12  C15   -74.54  30.0  2
 VB8  Var_62    C14  S13  C12  C11   105.11  30.0  2
 VB8  Var_63    O40  C16  C15  C12   151.18  30.0  2
 VB8  Var_64    N17  C16  C15  C12   -32.13  30.0  2
 VB8  Var_65    C32  C31  N30  C29    64.38  30.0  2
 VB8  Var_66    N30  C31  C32  C33  -138.73  30.0  2
 VB8  Var_67    N30  C31  C32  C37    41.47  30.0  2
 VB8  Var_68    H40  C42  C02  C01    67.61  30.0  1
 VB8  Var_69    H41  C42  C02  C01   -49.18  30.0  1
 VB8  Var_70    H14  C04  C02  C01   -67.89  30.0  1
 VB8  Var_71    H15  C04  C02  C01    48.77  30.0  1
 VB8  Var_72    H40  C42  C02  C03   -52.00  30.0  1
 VB8  Var_73    H41  C42  C02  C03  -168.79  30.0  1
 VB8  Var_74    H14  C04  C02  C03    51.67  30.0  1
 VB8  Var_75    H15  C04  C02  C03   168.33  30.0  1
 VB8  Var_76    H11  C03  C02  C04   -60.72  30.0  3
 VB8  Var_77    H12  C03  C02  C04    59.72  30.0  3
 VB8  Var_78    H13  C03  C02  C04  -179.77  30.0  3
 VB8  Var_79    H8   C01  C02  C04   -59.29  30.0  3
 VB8  Var_80    H9   C01  C02  C04    60.70  30.0  3
 VB8  Var_81    H10  C01  C02  C04  -179.43  30.0  3
 VB8  Var_82    H18  C07  N06  C05  -170.74  30.0  1
 VB8  Var_83    H19  C07  N06  C05   -54.13  30.0  1
 VB8  Var_84    H38  C41  N06  C07    55.32  30.0  1
 VB8  Var_85    H39  C41  N06  C07   -61.27  30.0  1
 VB8  Var_86    H16  C05  N06  C07   -55.34  30.0  1
 VB8  Var_87    H17  C05  N06  C07    61.27  30.0  1
 VB8  Var_88    H18  C07  C08  C09   106.23  30.0  1
 VB8  Var_89    H19  C07  C08  C09    -8.83  30.0  1
 VB8  Var_90    H18  C07  C08  C11   -71.28  30.0  1
 VB8  Var_91    H19  C07  C08  C11   173.66  30.0  1
 VB8  Var_92    H30  C31  C32  C33   -14.41  30.0  2
 VB8  Var_93    H31  C31  C32  C33   101.52  30.0  2
 VB8  Var_94    H30  C31  C32  C37   165.79  30.0  2
 VB8  Var_95    H31  C31  C32  C37   -78.28  30.0  2
 VB8  Var_96    H18  C07  N06  C41   -45.93  30.0  1
 VB8  Var_97    H19  C07  N06  C41    70.68  30.0  1
 VB8  Var_98    H11  C03  C02  C42   179.69  30.0  3
 VB8  Var_99    H12  C03  C02  C42   -59.86  30.0  3
 VB8  Var_100   H13  C03  C02  C42    60.65  30.0  3
 VB8  Var_101   H8   C01  C02  C42    58.58  30.0  3
 VB8  Var_102   H9   C01  C02  C42   178.57  30.0  3
 VB8  Var_103   H10  C01  C02  C42   -61.56  30.0  3
 VB8  Var_104   C19  C18  N17  C16   -97.97  30.0  3
 VB8  Var_105   H11  C03  C02  C01    59.44  30.0  3
 VB8  Var_106   H12  C03  C02  C01   179.88  30.0  3
 VB8  Var_107   H13  C03  C02  C01   -59.61  30.0  3
 VB8  Var_108   H8   C01  C02  C03   179.67  30.0  3
 VB8  Var_109   H9   C01  C02  C03   -60.34  30.0  3
 VB8  Var_110   H10  C01  C02  C03    59.53  30.0  3
 VB8  Var_111   H22  C14  S13  C12  -178.31  30.0  3
 VB8  Var_112   H23  C14  S13  C12   -59.61  30.0  3
 VB8  Var_113   H24  C14  S13  C12    63.01  30.0  3
 VB8  Var_114   H43  N17  C18  C19    83.56  30.0  2
 VB8  Var_115   H30  C31  N30  C29   -59.26  30.0  2
 VB8  Var_116   H31  C31  N30  C29  -174.24  30.0  2
 VB8  Var_117   H44  N30  C31  C32  -110.20  30.0  3
 VB8  Var_118   H25  C18  N17  C16    25.14  30.0  3
 VB8  Var_119   H26  C18  N17  C16   141.12  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
 VB8  chir_01  C19  C23  C20  O39  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
 VB8  plan-1  C10  0.020
 VB8  plan-1  C15  0.020
 VB8  plan-1  C07  0.020
 VB8  plan-1  C08  0.020
 VB8  plan-1  C09  0.020
 VB8  plan-1  C11  0.020
 VB8  plan-1  C12  0.020
 VB8  plan-1  C16  0.020
 VB8  plan-1  S13  0.020
 VB8  plan-1  H1   0.020
 VB8  plan-1  H20  0.020
 VB8  plan-1  H21  0.020
 VB8  plan-2  C31  0.020
 VB8  plan-2  C32  0.020
 VB8  plan-2  C33  0.020
 VB8  plan-2  C34  0.020
 VB8  plan-2  C35  0.020
 VB8  plan-2  C36  0.020
 VB8  plan-2  C37  0.020
 VB8  plan-2  H32  0.020
 VB8  plan-2  H33  0.020
 VB8  plan-2  H34  0.020
 VB8  plan-2  H35  0.020
 VB8  plan-2  H36  0.020
 VB8  plan-3  C25  0.020
 VB8  plan-3  C27  0.020
 VB8  plan-3  C29  0.020
 VB8  plan-3  C38  0.020
 VB8  plan-3  N24  0.020
 VB8  plan-3  N26  0.020
 VB8  plan-3  N28  0.020
 VB8  plan-3  N30  0.020
 VB8  plan-3  H29  0.020
 VB8  plan-3  H37  0.020
 VB8  plan-4  C29  0.020
 VB8  plan-4  C31  0.020
 VB8  plan-4  N30  0.020
 VB8  plan-4  H44  0.020
 VB8  plan-5  C15  0.020
 VB8  plan-5  C16  0.020
 VB8  plan-5  N17  0.020
 VB8  plan-5  O40  0.020
 VB8  plan-5  H43  0.020
 VB8  plan-5  C18  0.020

