# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 27 14:22:58 2022
#   Inital geometry file: a 204 line input string
#   Ligand name: 2-({[2-(4-{(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-[(4-fluorophenyl)sulfonyl]pyrrolidin-3-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy}methyl)-3-fluorobenzonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N1CCN(CC1)C(=O)N2CC[C@](C2)(c3ccc(cc3)C(OCc4c(F)cccc4C#N)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5
#
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
 VBG  VBG  2-({[2-(4-{(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-[(4-fluorophenyl)sulfonyl]pyrrolidin-3-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy}methyl)-3-fluorobenzonitrile  ligand  82  52  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VBG
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
 VBG  O1   O  O     0  -0.497  116.3507  32.1569  -2.3428
 VBG  O2   O  OS    0  -0.645  126.4510  29.2903  -6.0120
 VBG  O3   O  OS    0  -0.642  124.2444  29.0776  -4.8297
 VBG  O4   O  O2    0  -0.497  130.1410  35.5886  -5.6140
 VBG  C1   C  CR6   0   0.028  128.7560  33.7039  -6.2934
 VBG  C2   C  CR16  0  -0.252  128.2515  33.6285  -4.9999
 VBG  C3   C  CR16  0  -0.272  127.0974  32.9115  -4.7281
 VBG  C4   C  CR6   0   0.162  126.4218  32.2407  -5.7401
 VBG  C5   C  CR16  0  -0.266  126.9695  32.2578  -7.0185
 VBG  C6   C  CR5   0  -0.382  125.1189  31.5378  -5.4744
 VBG  C28  C  CR6   0   0.564  130.4678  38.0117  -3.9298
 VBG  C29  C  CR16  0  -0.384  130.6909  38.6240  -2.7124
 VBG  C30  C  CR16  0  -0.234  129.7251  38.5216  -1.7234
 VBG  C31  C  CR16  0  -0.249  128.5550  37.8235  -1.9634
 VBG  C32  C  CR6   0   0.026  128.3604  37.2137  -3.2019
 VBG  C33  C  CSP   0   0.026  127.1302  36.5184  -3.4159
 VBG  N3   N  NS    0  -0.233  126.1272  35.9710  -3.5608
 VBG  C27  C  CR6   0  -0.087  129.3204  37.2896  -4.2187
 VBG  C26  C  CH2   0  -0.286  129.1629  36.6277  -5.5561
 VBG  C24  C  CT    0   1.034  131.2482  33.6725  -6.2566
 VBG  F3   F  F     0  -0.294  132.3841  34.3041  -6.5483
 VBG  F2   F  F     0  -0.290  131.2155  32.5425  -6.9589
 VBG  F1   F  F     0  -0.288  131.2930  33.3417  -4.9699
 VBG  C25  C  CT    0   1.055  130.0615  35.1282  -7.9826
 VBG  F6   F  F     0  -0.296  130.3857  34.2090  -8.8930
 VBG  F5   F  F     0  -0.296  128.8801  35.6390  -8.3346
 VBG  F4   F  F     0  -0.290  130.9601  36.1040  -8.0714
 VBG  C    C  CR16  0  -0.280  128.1146  32.9813  -7.2968
 VBG  S    S  S     0   1.242  125.5034  29.7936  -5.0209
 VBG  C17  C  CR6   0  -0.203  126.3240  29.8564  -3.4526
 VBG  C22  C  CR16  0  -0.203  127.7090  29.9579  -3.4034
 VBG  C21  C  CR16  0  -0.403  128.3471  29.9764  -2.1742
 VBG  C20  C  CR6   0   0.557  127.5797  29.8857  -1.0266
 VBG  F    F  F     0  -0.299  128.1892  29.9000   0.1607
 VBG  C19  C  CR16  0  -0.406  126.2015  29.7766  -1.0601
 VBG  C18  C  CR16  0  -0.209  125.5678  29.7581  -2.2901
 VBG  C9   C  CH2   0  -0.494  124.1673  31.4914  -6.6812
 VBG  C8   C  CH2   0  -0.250  122.7504  31.4331  -6.1132
 VBG  N    N  NR5   0  -0.503  122.8897  31.8592  -4.7226
 VBG  C7   C  CH2   0  -0.245  124.2535  32.2194  -4.4082
 VBG  O    O  O     0  -0.504  122.3945  31.2130  -2.5964
 VBG  N1   N  NT    0  -0.489  120.7173  31.3441  -4.1394
 VBG  C14  C  CH2   0  -0.317  119.7920  30.6547  -3.2551
 VBG  C13  C  CH2   0  -0.310  119.0637  31.6130  -2.3226
 VBG  N2   N  NT    0  -0.444  118.4160  32.6566  -3.0964
 VBG  C15  C  C     0   0.515  117.0755  32.8395  -3.0547
 VBG  C16  C  CH3   0  -0.806  116.4994  33.9383  -3.9188
 VBG  C12  C  CH2   0  -0.304  119.3359  33.3707  -3.9568
 VBG  C11  C  CH2   0  -0.326  120.0625  32.4071  -4.8919
 VBG  H1   H  HCR6  0   0.280  128.7381  34.1411  -4.1817
 VBG  H2   H  HCR6  0   0.274  126.7232  32.9058  -3.7127
 VBG  H3   H  HCR6  0   0.274  126.4897  31.7276  -7.8295
 VBG  H4   H  HCR6  0   0.299  131.6076  39.1737  -2.5436
 VBG  H5   H  HCR6  0   0.289  129.8854  38.9932  -0.7640
 VBG  H6   H  HCR6  0   0.290  127.7937  37.7474  -1.1997
 VBG  H7   H  HCH2  0   0.280  129.3246  37.3620  -6.3489
 VBG  H8   H  HCH2  0   0.272  128.1500  36.2357  -5.6737
 VBG  H9   H  HCR6  0   0.267  128.4744  32.9624  -8.3143
 VBG  H10  H  HCR6  0   0.298  128.2977  30.0160  -4.3085
 VBG  H11  H  HCR6  0   0.296  129.4242  30.0538  -2.1116
 VBG  H12  H  HCR6  0   0.295  125.6320  29.7012  -0.1435
 VBG  H13  H  HCR6  0   0.303  124.4904  29.6788  -2.3308
 VBG  H14  H  HCH2  0   0.291  124.3667  30.6784  -7.3797
 VBG  H15  H  HCH2  0   0.288  124.3021  32.4197  -7.2383
 VBG  H16  H  HCH2  0   0.247  122.1021  32.0900  -6.6940
 VBG  H17  H  HCH2  0   0.255  122.3305  30.4297  -6.1610
 VBG  H18  H  HCH2  0   0.286  124.5139  31.9610  -3.3841
 VBG  H19  H  HCH2  0   0.277  124.3981  33.3004  -4.5101
 VBG  H20  H  HCH2  0   0.252  119.0579  30.1400  -3.8818
 VBG  H21  H  HCH2  0   0.263  120.3199  29.8975  -2.6798
 VBG  H22  H  HCH2  0   0.267  118.3222  31.0780  -1.7355
 VBG  H23  H  HCH2  0   0.246  119.7761  32.0714  -1.6299
 VBG  H24  H  HCH3  0   0.268  115.4257  33.9853  -3.7580
 VBG  H25  H  HCH3  0   0.264  116.9258  34.9122  -3.6752
 VBG  H26  H  HCH3  0   0.264  116.6787  33.7589  -4.9795
 VBG  H27  H  HCH2  0   0.248  120.0709  33.8964  -3.3373
 VBG  H28  H  HCH2  0   0.280  118.8217  34.1207  -4.5516
 VBG  H29  H  HCH2  0   0.271  120.7829  32.9752  -5.4736
 VBG  H30  H  HCH2  0   0.252  119.3473  31.9626  -5.5889
 VBG  C10  C  C     0   0.712  122.0280  31.4650  -3.7369
 VBG  C23  C  CT    0  -0.186  130.0008  34.5522  -6.5350
 VBG  F7   F  F     0  -0.295  131.3994  38.1289  -4.8807

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
 VBG  F5   C25  single    1.334  0.020  1.334
 VBG  F6   C25  single    1.334  0.020  1.334
 VBG  C25  F4   single    1.330  0.020  1.330
 VBG  C25  C23  single    1.559  0.020  1.559
 VBG  C    C5   aromatic  1.383  0.020  1.383
 VBG  C    C1   aromatic  1.393  0.020  1.393
 VBG  C5   C4   aromatic  1.391  0.020  1.391
 VBG  C9   C8   single    1.528  0.020  1.528
 VBG  C9   C6   single    1.538  0.020  1.538
 VBG  O2   S    double    1.461  0.020  1.461
 VBG  C8   N    single    1.461  0.020  1.461
 VBG  F7   C28  single    1.336  0.020  1.336
 VBG  C1   C23  single    1.526  0.020  1.526
 VBG  C1   C2   aromatic  1.390  0.020  1.390
 VBG  C23  O4   single    1.394  0.020  1.394
 VBG  C23  C24  single    1.552  0.020  1.552
 VBG  C4   C6   single    1.504  0.020  1.504
 VBG  C4   C3   aromatic  1.390  0.020  1.390
 VBG  C6   S    single    1.843  0.020  1.843
 VBG  C6   C7   single    1.533  0.020  1.533
 VBG  S    O3   double    1.461  0.020  1.461
 VBG  S    C17  single    1.771  0.020  1.771
 VBG  F2   C24  single    1.331  0.020  1.331
 VBG  C26  O4   single    1.428  0.020  1.428
 VBG  C26  C27  single    1.501  0.020  1.501
 VBG  C11  N1   single    1.458  0.020  1.458
 VBG  C11  C12  single    1.527  0.020  1.527
 VBG  F3   C24  single    1.332  0.020  1.332
 VBG  C24  F1   single    1.329  0.020  1.329
 VBG  N    C7   single    1.445  0.020  1.445
 VBG  N    C10  single    1.367  0.020  1.367
 VBG  C28  C27  aromatic  1.386  0.020  1.386
 VBG  C28  C29  aromatic  1.381  0.020  1.381
 VBG  C2   C3   aromatic  1.386  0.020  1.386
 VBG  C27  C32  aromatic  1.400  0.020  1.400
 VBG  N1   C10  single    1.376  0.020  1.376
 VBG  N1   C14  single    1.454  0.020  1.454
 VBG  C22  C17  aromatic  1.390  0.020  1.390
 VBG  C22  C21  aromatic  1.385  0.020  1.385
 VBG  C17  C18  aromatic  1.390  0.020  1.390
 VBG  C12  N2   single    1.448  0.020  1.448
 VBG  C16  C15  single    1.512  0.020  1.512
 VBG  C10  O    double    1.224  0.020  1.224
 VBG  C29  C30  aromatic  1.386  0.020  1.386
 VBG  C14  C13  single    1.523  0.020  1.523
 VBG  C32  C33  single    1.429  0.020  1.429
 VBG  C32  C31  aromatic  1.394  0.020  1.394
 VBG  N2   C15  single    1.354  0.020  1.354
 VBG  N2   C13  single    1.452  0.020  1.452
 VBG  C21  C20  aromatic  1.384  0.020  1.384
 VBG  C15  O1   double    1.224  0.020  1.224
 VBG  C33  N3   triple    1.152  0.020  1.152
 VBG  C18  C19  aromatic  1.384  0.020  1.384
 VBG  C30  C31  aromatic  1.384  0.020  1.384
 VBG  C20  C19  aromatic  1.383  0.020  1.383
 VBG  C20  F    single    1.335  0.020  1.335
 VBG  C2   H1   single    0.930  0.020  1.080
 VBG  C3   H2   single    0.930  0.020  1.080
 VBG  C5   H3   single    0.930  0.020  1.080
 VBG  C29  H4   single    0.930  0.020  1.080
 VBG  C30  H5   single    0.930  0.020  1.080
 VBG  C31  H6   single    0.930  0.020  1.080
 VBG  C26  H7   single    0.970  0.020  1.090
 VBG  C26  H8   single    0.970  0.020  1.090
 VBG  C    H9   single    0.930  0.020  1.080
 VBG  C22  H10  single    0.930  0.020  1.080
 VBG  C21  H11  single    0.930  0.020  1.080
 VBG  C19  H12  single    0.930  0.020  1.080
 VBG  C18  H13  single    0.930  0.020  1.080
 VBG  C9   H14  single    0.970  0.020  1.090
 VBG  C9   H15  single    0.970  0.020  1.090
 VBG  C8   H16  single    0.970  0.020  1.090
 VBG  C8   H17  single    0.970  0.020  1.090
 VBG  C7   H18  single    0.970  0.020  1.090
 VBG  C7   H19  single    0.970  0.020  1.090
 VBG  C14  H20  single    0.970  0.020  1.090
 VBG  C14  H21  single    0.970  0.020  1.090
 VBG  C13  H22  single    0.970  0.020  1.090
 VBG  C13  H23  single    0.970  0.020  1.090
 VBG  C16  H24  single    0.970  0.020  1.090
 VBG  C16  H25  single    0.970  0.020  1.090
 VBG  C16  H26  single    0.970  0.020  1.090
 VBG  C12  H27  single    0.970  0.020  1.090
 VBG  C12  H28  single    0.970  0.020  1.090
 VBG  C11  H29  single    0.970  0.020  1.090
 VBG  C11  H30  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 VBG  C23  O4   C26  119.93  3.000
 VBG  C    C1   C23  123.37  3.000
 VBG  C23  C1   C2   118.27  3.000
 VBG  C    C1   C2   118.35  3.000
 VBG  H1   C2   C3   118.15  3.000
 VBG  H1   C2   C1   121.00  3.000
 VBG  C3   C2   C1   120.85  3.000
 VBG  H2   C3   C4   120.84  3.000
 VBG  H2   C3   C2   118.35  3.000
 VBG  C4   C3   C2   120.79  3.000
 VBG  C6   C4   C5   120.61  3.000
 VBG  C6   C4   C3   121.21  3.000
 VBG  C5   C4   C3   118.17  3.000
 VBG  H3   C5   C    118.24  3.000
 VBG  H3   C5   C4   120.57  3.000
 VBG  C    C5   C4   121.16  3.000
 VBG  C7   C6   C9   102.12  3.000
 VBG  C7   C6   S    111.56  3.000
 VBG  C9   C6   S    107.08  3.000
 VBG  C7   C6   C4   113.83  3.000
 VBG  S    C6   C4   107.76  3.000
 VBG  C9   C6   C4   114.30  3.000
 VBG  C27  C28  C29  123.26  3.000
 VBG  C29  C28  F7   118.41  3.000
 VBG  C27  C28  F7   118.32  3.000
 VBG  H4   C29  C30  121.10  3.000
 VBG  H4   C29  C28  119.98  3.000
 VBG  C30  C29  C28  118.93  3.000
 VBG  H5   C30  C31  119.97  3.000
 VBG  H5   C30  C29  119.84  3.000
 VBG  C31  C30  C29  120.18  3.000
 VBG  H6   C31  C32  119.91  3.000
 VBG  H6   C31  C30  120.56  3.000
 VBG  C32  C31  C30  119.53  3.000
 VBG  C27  C32  C33  120.51  3.000
 VBG  C33  C32  C31  117.77  3.000
 VBG  C27  C32  C31  121.71  3.000
 VBG  N3   C33  C32  180.00  3.000
 VBG  C26  C27  C32  123.46  3.000
 VBG  C32  C27  C28  116.38  3.000
 VBG  C26  C27  C28  120.16  3.000
 VBG  H8   C26  H7   107.48  3.000
 VBG  H8   C26  C27  110.58  3.000
 VBG  H7   C26  C27  109.55  3.000
 VBG  H8   C26  O4   111.69  3.000
 VBG  H7   C26  O4   110.99  3.000
 VBG  C27  C26  O4   106.57  3.000
 VBG  F1   C24  F2   107.48  3.000
 VBG  F1   C24  F3   107.53  3.000
 VBG  F2   C24  F3   107.94  3.000
 VBG  F1   C24  C23  109.99  3.000
 VBG  F3   C24  C23  112.17  3.000
 VBG  F2   C24  C23  111.53  3.000
 VBG  F4   C25  F5   107.45  3.000
 VBG  F4   C25  F6   107.22  3.000
 VBG  F5   C25  F6   107.39  3.000
 VBG  F4   C25  C23  111.07  3.000
 VBG  F6   C25  C23  112.87  3.000
 VBG  F5   C25  C23  110.60  3.000
 VBG  H9   C    C5   117.16  3.000
 VBG  H9   C    C1   122.32  3.000
 VBG  C5   C    C1   120.52  3.000
 VBG  C17  S    C6   106.32  3.000
 VBG  C17  S    O3   107.50  3.000
 VBG  C6   S    O3   108.44  3.000
 VBG  C17  S    O2   108.21  3.000
 VBG  O3   S    O2   118.62  3.000
 VBG  C6   S    O2   107.13  3.000
 VBG  C18  C17  C22  121.18  3.000
 VBG  C18  C17  S    119.07  3.000
 VBG  C22  C17  S    119.71  3.000
 VBG  H10  C22  C21  119.43  3.000
 VBG  H10  C22  C17  121.13  3.000
 VBG  C21  C22  C17  119.44  3.000
 VBG  H11  C21  C20  120.60  3.000
 VBG  H11  C21  C22  120.73  3.000
 VBG  C20  C21  C22  118.67  3.000
 VBG  C19  C20  F    118.52  3.000
 VBG  F    C20  C21  118.94  3.000
 VBG  C19  C20  C21  122.54  3.000
 VBG  H12  C19  C18  120.74  3.000
 VBG  H12  C19  C20  120.64  3.000
 VBG  C18  C19  C20  118.62  3.000
 VBG  H13  C18  C19  119.40  3.000
 VBG  H13  C18  C17  121.05  3.000
 VBG  C19  C18  C17  119.55  3.000
 VBG  H15  C9   H14  106.55  3.000
 VBG  H15  C9   C8   109.69  3.000
 VBG  H14  C9   C8   112.30  3.000
 VBG  H15  C9   C6   107.38  3.000
 VBG  H14  C9   C6   114.34  3.000
 VBG  C8   C9   C6   106.46  3.000
 VBG  H17  C8   H16  107.61  3.000
 VBG  H17  C8   N    110.33  3.000
 VBG  H16  C8   N    112.83  3.000
 VBG  H17  C8   C9   112.12  3.000
 VBG  H16  C8   C9   109.29  3.000
 VBG  N    C8   C9   104.73  3.000
 VBG  C10  N    C7   120.65  3.000
 VBG  C10  N    C8   122.82  3.000
 VBG  C7   N    C8   111.70  3.000
 VBG  H19  C7   H18  106.88  3.000
 VBG  H19  C7   N    110.50  3.000
 VBG  H18  C7   N    111.81  3.000
 VBG  H19  C7   C6   107.43  3.000
 VBG  H18  C7   C6   114.46  3.000
 VBG  N    C7   C6   105.70  3.000
 VBG  C11  N1   C14  111.96  3.000
 VBG  C14  N1   C10  118.02  3.000
 VBG  C11  N1   C10  120.98  3.000
 VBG  H21  C14  H20  107.53  3.000
 VBG  H21  C14  C13  110.26  3.000
 VBG  H20  C14  C13  109.03  3.000
 VBG  H21  C14  N1   110.06  3.000
 VBG  H20  C14  N1   107.57  3.000
 VBG  C13  C14  N1   112.24  3.000
 VBG  H23  C13  H22  107.97  3.000
 VBG  H23  C13  N2   109.07  3.000
 VBG  H22  C13  N2   109.73  3.000
 VBG  H23  C13  C14  109.87  3.000
 VBG  H22  C13  C14  110.33  3.000
 VBG  N2   C13  C14  109.84  3.000
 VBG  C12  N2   C15  125.51  3.000
 VBG  C15  N2   C13  121.50  3.000
 VBG  C12  N2   C13  112.82  3.000
 VBG  C16  C15  N2   117.25  3.000
 VBG  N2   C15  O1   121.94  3.000
 VBG  C16  C15  O1   120.81  3.000
 VBG  H26  C16  H25  107.44  3.000
 VBG  H26  C16  H24  108.27  3.000
 VBG  H25  C16  H24  108.33  3.000
 VBG  H26  C16  C15  111.94  3.000
 VBG  H25  C16  C15  111.87  3.000
 VBG  H24  C16  C15  108.86  3.000
 VBG  H28  C12  H27  107.21  3.000
 VBG  H28  C12  C11  109.00  3.000
 VBG  H27  C12  C11  109.26  3.000
 VBG  H28  C12  N2   111.41  3.000
 VBG  H27  C12  N2   109.08  3.000
 VBG  C11  C12  N2   110.80  3.000
 VBG  H30  C11  H29  107.77  3.000
 VBG  H30  C11  C12  109.62  3.000
 VBG  H29  C11  C12  108.27  3.000
 VBG  H30  C11  N1   109.06  3.000
 VBG  H29  C11  N1   111.09  3.000
 VBG  C12  C11  N1   110.97  3.000
 VBG  N1   C10  O    122.65  3.000
 VBG  O    C10  N    122.84  3.000
 VBG  N1   C10  N    114.49  3.000
 VBG  C25  C23  C24  110.17  3.000
 VBG  C24  C23  C1   108.20  3.000
 VBG  C25  C23  C1   112.60  3.000
 VBG  C24  C23  O4   102.84  3.000
 VBG  C1   C23  O4   113.01  3.000
 VBG  C25  C23  O4   109.57  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
 VBG  CONST_01  C4   C5   C    C1      0.00   0.0  0
 VBG  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 VBG  CONST_03  C5   C    C1   C2      0.00   0.0  0
 VBG  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 VBG  CONST_05  C    C5   C4   C3      0.00   0.0  0
 VBG  CONST_06  C    C1   C2   C3      0.00   0.0  0
 VBG  CONST_07  C31  C32  C27  C28     0.00   0.0  0
 VBG  CONST_08  C31  C30  C29  C28     0.00   0.0  0
 VBG  CONST_09  C32  C27  C28  C29     0.00   0.0  0
 VBG  CONST_10  C32  C31  C30  C29     0.00   0.0  0
 VBG  CONST_11  C27  C28  C29  C30     0.00   0.0  0
 VBG  CONST_12  C27  C32  C31  C30     0.00   0.0  0
 VBG  CONST_13  C20  C21  C22  C17     0.00   0.0  0
 VBG  CONST_14  C20  C19  C18  C17     0.00   0.0  0
 VBG  CONST_15  C19  C18  C17  C22     0.00   0.0  0
 VBG  CONST_16  C19  C20  C21  C22     0.00   0.0  0
 VBG  CONST_17  C18  C17  C22  C21     0.00   0.0  0
 VBG  CONST_18  C18  C19  C20  C21     0.00   0.0  0
 VBG  CONST_19  C6   C4   C3   C2    180.00   0.0  0
 VBG  CONST_20  C    C5   C4   C6    180.00   0.0  0
 VBG  CONST_21  C23  C1   C2   C3    180.00   0.0  0
 VBG  CONST_22  C23  C1   C    C5    180.00   0.0  0
 VBG  CONST_23  C32  C27  C28  F7    180.00   0.0  0
 VBG  CONST_24  C30  C29  C28  F7    180.00   0.0  0
 VBG  CONST_25  C33  C32  C27  C28   180.00   0.0  0
 VBG  CONST_26  C26  C27  C28  C29   180.00   0.0  0
 VBG  CONST_27  C33  C32  C31  C30   180.00   0.0  0
 VBG  CONST_28  C26  C27  C32  C31   180.00   0.0  0
 VBG  CONST_29  C21  C22  C17  S     180.00   0.0  0
 VBG  CONST_30  C19  C18  C17  S     180.00   0.0  0
 VBG  CONST_31  F    C20  C21  C22   180.00   0.0  0
 VBG  CONST_32  C18  C19  C20  F     180.00   0.0  0
 VBG  CONST_35  C14  N1   C10  N     180.00   0.0  0
 VBG  CONST_36  N1   C10  N    C7    180.00   0.0  0
 VBG  CONST_37  H3   C5   C    C1    180.00   0.0  0
 VBG  CONST_38  H2   C3   C2   C1    180.00   0.0  0
 VBG  CONST_39  H9   C    C1   C2    180.00   0.0  0
 VBG  CONST_40  H1   C2   C3   C4    180.00   0.0  0
 VBG  CONST_41  H5   C30  C29  C28   180.00   0.0  0
 VBG  CONST_42  H6   C31  C30  C29   180.00   0.0  0
 VBG  CONST_43  H4   C29  C30  C31   180.00   0.0  0
 VBG  CONST_44  H11  C21  C22  C17   180.00   0.0  0
 VBG  CONST_45  H12  C19  C18  C17   180.00   0.0  0
 VBG  CONST_46  H13  C18  C17  C22   180.00   0.0  0
 VBG  CONST_47  H10  C22  C21  C20   180.00   0.0  0
 VBG  CONST_48  C12  N2   C15  O1    180.00   0.0  0
 VBG  CONST_49  C13  N2   C15  O1      0.00   0.0  0
 VBG  CONST_51  O    C10  N    C7      0.00   0.0  0
 VBG  CONST_53  C14  N1   C10  O       0.00   0.0  0
 VBG  CONST_54  C16  C15  N2   C13   180.00   0.0  0
 VBG  CONST_55  C12  N2   C15  C16     0.00   0.0  0
 VBG  Var_01    N    C8   C9   C6     17.01  30.0  1
 VBG  Var_02    C8   N    C7   C6    -20.50  30.0  1
 VBG  Var_03    C7   N    C8   C9      2.18  30.0  1
 VBG  Var_04    N2   C12  C11  N1    -54.41  30.0  1
 VBG  Var_05    N2   C13  C14  N1     54.17  30.0  1
 VBG  Var_06    C12  C11  N1   C14    53.93  30.0  1
 VBG  Var_07    C12  N2   C13  C14   -55.66  30.0  1
 VBG  Var_08    C11  N1   C14  C13   -54.45  30.0  1
 VBG  Var_09    C11  C12  N2   C13    56.37  30.0  1
 VBG  Var_10    C22  C17  S    C6    -90.57  30.0  2
 VBG  Var_11    C    C1   C23  O4    154.39  30.0  2
 VBG  Var_12    C28  C27  C26  O4     67.08  30.0  2
 VBG  Var_13    F5   C25  C23  C1     45.76  30.0  3
 VBG  Var_14    F2   C24  C23  C1     53.70  30.0  3
 VBG  Var_15    H24  C16  C15  N2   -178.27  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
 VBG  chir_01  C6  C4  C9  C7  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
 VBG  plan-1  C28  0.020
 VBG  plan-1  C29  0.020
 VBG  plan-1  C30  0.020
 VBG  plan-1  C31  0.020
 VBG  plan-1  C32  0.020
 VBG  plan-1  C33  0.020
 VBG  plan-1  N3   0.020
 VBG  plan-1  C27  0.020
 VBG  plan-1  C26  0.020
 VBG  plan-1  H4   0.020
 VBG  plan-1  H5   0.020
 VBG  plan-1  H6   0.020
 VBG  plan-1  F7   0.020
 VBG  plan-2  C1   0.020
 VBG  plan-2  C2   0.020
 VBG  plan-2  C3   0.020
 VBG  plan-2  C4   0.020
 VBG  plan-2  C5   0.020
 VBG  plan-2  C6   0.020
 VBG  plan-2  C    0.020
 VBG  plan-2  H1   0.020
 VBG  plan-2  H2   0.020
 VBG  plan-2  H3   0.020
 VBG  plan-2  H9   0.020
 VBG  plan-2  C23  0.020
 VBG  plan-3  S    0.020
 VBG  plan-3  C17  0.020
 VBG  plan-3  C22  0.020
 VBG  plan-3  C21  0.020
 VBG  plan-3  C20  0.020
 VBG  plan-3  F    0.020
 VBG  plan-3  C19  0.020
 VBG  plan-3  C18  0.020
 VBG  plan-3  H10  0.020
 VBG  plan-3  H11  0.020
 VBG  plan-3  H12  0.020
 VBG  plan-3  H13  0.020
 VBG  plan-4  C8   0.020
 VBG  plan-4  N    0.020
 VBG  plan-4  C7   0.020
 VBG  plan-4  O    0.020
 VBG  plan-4  N1   0.020
 VBG  plan-4  C14  0.020
 VBG  plan-4  C11  0.020
 VBG  plan-4  C10  0.020
 VBG  plan-5  O1   0.020
 VBG  plan-5  C13  0.020
 VBG  plan-5  N2   0.020
 VBG  plan-5  C15  0.020
 VBG  plan-5  C16  0.020
 VBG  plan-5  C12  0.020

