# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 31 07:22:59 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: 2-fluoro-4-{[(1R)-1-methyl-6-{[(2S)-oxan-2-yl]methoxy}-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@]1(CC(=O)Nc2sccn2)NCCc3cc(OC[C@@H]4CCCCO4)c(Oc5ccc(C(O)=O)c(F)c5)cc13
#
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
 PVJ  PVJ  '2-fluoro-4-{[(1R)-1-methyl-6-{[(2S)-oxan-2-yl]methoxy}-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid'  ligand  69  39  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PVJ
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
 PVJ  N    N  NH1   0  -0.602   1.7901  -4.0607  -0.8394
 PVJ  C    C  CH2   0  -0.308   0.7675  -4.2431  -1.8470
 PVJ  O    O  O2    0  -0.459  -3.2264  -0.5514   0.9112
 PVJ  C1   C  CT    0   0.013   1.8837  -2.7156  -0.2921
 PVJ  C10  C  CR6   0   0.418  -1.5792   1.7976   1.0886
 PVJ  C11  C  CR16  0  -0.471  -1.7654   1.9185  -0.2799
 PVJ  C12  C  CR6   0   0.600  -2.3784   3.0532  -0.7657
 PVJ  C13  C  CR6   0  -0.307  -2.7873   4.1037   0.0524
 PVJ  C14  C  CR16  0  -0.225  -2.5499   3.9584   1.4243
 PVJ  C15  C  CR16  0  -0.321  -1.9626   2.8277   1.9448
 PVJ  C16  C  CH3   0  -0.648   2.5690  -1.7332  -1.2584
 PVJ  C17  C  CH2   0  -0.541   2.6819  -2.8167   1.0327
 PVJ  C18  C  C     0   0.558   4.1409  -3.1324   0.8208
 PVJ  C2   C  CR6   0   0.140   0.4854  -2.1946   0.0231
 PVJ  C21  C  CR5   0   0.294   6.3761  -2.2183   1.0736
 PVJ  C23  C  CR15  0  -0.008   8.4446  -1.5392   1.2318
 PVJ  C24  C  CR15  0  -0.503   8.6814  -2.7384   0.6499
 PVJ  C25  C  CH2   0  -0.173  -4.4197  -0.9959   0.2943
 PVJ  C26  C  CH1   0   0.038  -5.4658   0.0853   0.4405
 PVJ  C28  C  CH2   0  -0.170  -5.9254   2.2842  -0.2576
 PVJ  C29  C  CH2   0  -0.438  -7.3171   1.9234  -0.7490
 PVJ  C3   C  CR6   0   0.057  -0.6655  -2.8675  -0.3777
 PVJ  C30  C  CH2   0  -0.436  -7.8504   0.7224   0.0233
 PVJ  C31  C  CH2   0  -0.441  -6.8356  -0.4157  -0.0060
 PVJ  C32  C  C     0   0.544  -3.4655   5.2937  -0.4938
 PVJ  C4   C  CH2   0  -0.472  -0.5784  -4.1469  -1.1606
 PVJ  C5   C  CR16  0  -0.347   0.3381  -0.9714   0.6814
 PVJ  C6   C  CR6   0   0.232  -0.9031  -0.4523   0.9651
 PVJ  C7   C  CR6   0   0.364  -2.0660  -1.1395   0.5934
 PVJ  C8   C  CR16  0  -0.423  -1.9238  -2.3389  -0.0824
 PVJ  F    F  F     0  -0.290  -2.5495   3.1256  -2.0841
 PVJ  N20  N  NH1   0  -0.680   5.0072  -2.1533   1.2030
 PVJ  N22  N  N     0  -0.420   7.1321  -1.2461   1.4715
 PVJ  O19  O  O     0  -0.443   4.5560  -4.1655   0.3286
 PVJ  O27  O  O2    0  -0.470  -5.0456   1.1856  -0.3306
 PVJ  O33  O  O     0  -0.430  -3.9027   5.3990  -1.6132
 PVJ  O34  O  OH1   0  -0.586  -3.5621   6.2737   0.4040
 PVJ  O9   O  O2    0  -0.493  -1.0027   0.7206   1.6646
 PVJ  S    S  S2    0   0.258   7.1970  -3.5681   0.3762
 PVJ  H1   H  HNH1  0   0.354   2.6928  -4.3510  -1.1884
 PVJ  H3   H  HCH2  0   0.202   0.8156  -3.5159  -2.6719
 PVJ  H4   H  HCH2  0   0.243   0.8962  -5.2306  -2.2908
 PVJ  H5   H  HCR6  0   0.285  -1.4623   1.1457  -0.9739
 PVJ  H6   H  HCR6  0   0.269  -2.8466   4.7428   2.1055
 PVJ  H7   H  HCR6  0   0.264  -1.8061   2.7314   3.0104
 PVJ  H8   H  HCH3  0   0.249   1.9747  -1.6099  -2.1638
 PVJ  H9   H  HCH3  0   0.221   2.6998  -0.7428  -0.8196
 PVJ  H10  H  HCH3  0   0.236   3.5540  -2.0948  -1.5610
 PVJ  H11  H  HCH2  0   0.242   2.5850  -1.8974   1.6115
 PVJ  H12  H  HCH2  0   0.297   2.2403  -3.6142   1.6326
 PVJ  H13  H  HCR5  0   0.257   9.2060  -0.8246   1.5083
 PVJ  H14  H  HCR5  0   0.285   9.6278  -3.1743   0.3750
 PVJ  H15  H  HCH2  0   0.222  -4.2547  -1.1986  -0.7700
 PVJ  H16  H  HCH2  0   0.224  -4.7718  -1.9212   0.7631
 PVJ  H17  H  HCH1  0   0.195  -5.5336   0.3739   1.5033
 PVJ  H18  H  HCH2  0   0.232  -5.4871   3.0761  -0.8669
 PVJ  H19  H  HCH2  0   0.181  -5.9818   2.6611   0.7751
 PVJ  H20  H  HCH2  0   0.226  -7.9783   2.7853  -0.6364
 PVJ  H21  H  HCH2  0   0.216  -7.2766   1.6892  -1.8169
 PVJ  H22  H  HCH2  0   0.211  -8.0404   1.0124   1.0617
 PVJ  H23  H  HCH2  0   0.233  -8.8059   0.3908  -0.3859
 PVJ  H24  H  HCH2  0   0.215  -6.7638  -0.8211  -1.0210
 PVJ  H25  H  HCH2  0   0.228  -7.1579  -1.2339   0.6422
 PVJ  H26  H  HCH2  0   0.229  -1.3868  -4.1924  -1.8930
 PVJ  H27  H  HCH2  0   0.240  -0.7058  -5.0033  -0.4922
 PVJ  H28  H  HCR6  0   0.224   1.2013  -0.3897   0.9819
 PVJ  H29  H  HCR6  0   0.255  -2.7987  -2.8942  -0.3968
 PVJ  H30  H  HNH1  0   0.394   4.6613  -1.3051   1.6232
 PVJ  H31  H  HOH1  0   0.459  -4.0491   7.0093   0.0109

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
 PVJ  C24  C23  aromatic  1.354  0.020  1.354
 PVJ  C24  S    aromatic  1.722  0.020  1.722
 PVJ  C23  N22  aromatic  1.366  0.020  1.366
 PVJ  S    C21  aromatic  1.727  0.020  1.727
 PVJ  N22  C21  aromatic  1.294  0.020  1.294
 PVJ  C21  N20  single    1.377  0.020  1.377
 PVJ  O19  C18  double    1.217  0.020  1.217
 PVJ  N20  C18  single    1.362  0.020  1.362
 PVJ  C18  C17  single    1.508  0.020  1.508
 PVJ  O33  C32  double    1.206  0.020  1.206
 PVJ  C17  C1   single    1.550  0.020  1.550
 PVJ  C32  O34  single    1.333  0.020  1.333
 PVJ  C32  C13  single    1.475  0.020  1.475
 PVJ  C13  C14  aromatic  1.400  0.020  1.400
 PVJ  C13  C12  aromatic  1.393  0.020  1.393
 PVJ  F    C12  single    1.331  0.020  1.331
 PVJ  C14  C15  aromatic  1.376  0.020  1.376
 PVJ  C12  C11  aromatic  1.378  0.020  1.378
 PVJ  C16  C1   single    1.539  0.020  1.539
 PVJ  C1   N    single    1.455  0.020  1.455
 PVJ  C1   C2   single    1.525  0.020  1.525
 PVJ  C15  C10  aromatic  1.393  0.020  1.393
 PVJ  C11  C10  aromatic  1.386  0.020  1.386
 PVJ  C10  O9   single    1.351  0.020  1.351
 PVJ  N    C    single    1.447  0.020  1.447
 PVJ  C5   C2   aromatic  1.397  0.020  1.397
 PVJ  C5   C6   aromatic  1.375  0.020  1.375
 PVJ  C2   C3   aromatic  1.392  0.020  1.392
 PVJ  O9   C6   single    1.369  0.020  1.369
 PVJ  C    C4   single    1.514  0.020  1.514
 PVJ  C6   C7   aromatic  1.401  0.020  1.401
 PVJ  C3   C4   single    1.502  0.020  1.502
 PVJ  C3   C8   aromatic  1.396  0.020  1.396
 PVJ  C7   C8   aromatic  1.384  0.020  1.384
 PVJ  C7   O    single    1.339  0.020  1.339
 PVJ  O    C25  single    1.415  0.020  1.415
 PVJ  C30  C31  single    1.525  0.020  1.525
 PVJ  C30  C29  single    1.524  0.020  1.524
 PVJ  C26  C31  single    1.525  0.020  1.525
 PVJ  C26  C25  single    1.512  0.020  1.512
 PVJ  C26  O27  single    1.408  0.020  1.408
 PVJ  C29  C28  single    1.519  0.020  1.519
 PVJ  C28  O27  single    1.409  0.020  1.409
 PVJ  N    H1   single    0.890  0.020  1.040
 PVJ  C    H3   single    0.970  0.020  1.090
 PVJ  C    H4   single    0.970  0.020  1.090
 PVJ  C11  H5   single    0.930  0.020  1.080
 PVJ  C14  H6   single    0.930  0.020  1.080
 PVJ  C15  H7   single    0.930  0.020  1.080
 PVJ  C16  H8   single    0.970  0.020  1.090
 PVJ  C16  H9   single    0.970  0.020  1.090
 PVJ  C16  H10  single    0.970  0.020  1.090
 PVJ  C17  H11  single    0.970  0.020  1.090
 PVJ  C17  H12  single    0.970  0.020  1.090
 PVJ  C23  H13  single    0.930  0.020  1.080
 PVJ  C24  H14  single    0.930  0.020  1.080
 PVJ  C25  H15  single    0.970  0.020  1.090
 PVJ  C25  H16  single    0.970  0.020  1.090
 PVJ  C26  H17  single    0.970  0.020  1.090
 PVJ  C28  H18  single    0.970  0.020  1.090
 PVJ  C28  H19  single    0.970  0.020  1.090
 PVJ  C29  H20  single    0.970  0.020  1.090
 PVJ  C29  H21  single    0.970  0.020  1.090
 PVJ  C30  H22  single    0.970  0.020  1.090
 PVJ  C30  H23  single    0.970  0.020  1.090
 PVJ  C31  H24  single    0.970  0.020  1.090
 PVJ  C31  H25  single    0.970  0.020  1.090
 PVJ  C4   H26  single    0.970  0.020  1.090
 PVJ  C4   H27  single    0.970  0.020  1.090
 PVJ  C5   H28  single    0.930  0.020  1.080
 PVJ  C8   H29  single    0.930  0.020  1.080
 PVJ  N20  H30  single    0.860  0.020  1.020
 PVJ  O34  H31  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
 PVJ  H1   N    C1   109.76  3.000
 PVJ  H1   N    C    110.77  3.000
 PVJ  C1   N    C    115.08  3.000
 PVJ  H4   C    H3   106.75  3.000
 PVJ  H4   C    C4   110.30  3.000
 PVJ  H3   C    C4   109.67  3.000
 PVJ  H4   C    N    108.31  3.000
 PVJ  H3   C    N    114.06  3.000
 PVJ  C4   C    N    107.73  3.000
 PVJ  C7   O    C25  119.30  3.000
 PVJ  C2   C1   C17  108.53  3.000
 PVJ  C2   C1   C16  108.66  3.000
 PVJ  C17  C1   C16  110.43  3.000
 PVJ  C2   C1   N    109.54  3.000
 PVJ  C16  C1   N    112.49  3.000
 PVJ  C17  C1   N    107.12  3.000
 PVJ  O9   C10  C15  116.42  3.000
 PVJ  O9   C10  C11  123.22  3.000
 PVJ  C15  C10  C11  120.35  3.000
 PVJ  H5   C11  C12  119.12  3.000
 PVJ  H5   C11  C10  122.22  3.000
 PVJ  C12  C11  C10  118.65  3.000
 PVJ  F    C12  C13  120.19  3.000
 PVJ  F    C12  C11  116.81  3.000
 PVJ  C13  C12  C11  122.99  3.000
 PVJ  C32  C13  C14  121.65  3.000
 PVJ  C14  C13  C12  116.59  3.000
 PVJ  C32  C13  C12  121.74  3.000
 PVJ  H6   C14  C15  118.38  3.000
 PVJ  H6   C14  C13  119.73  3.000
 PVJ  C15  C14  C13  121.88  3.000
 PVJ  H7   C15  C14  120.50  3.000
 PVJ  H7   C15  C10  120.00  3.000
 PVJ  C14  C15  C10  119.50  3.000
 PVJ  H10  C16  H9   107.69  3.000
 PVJ  H10  C16  H8   107.40  3.000
 PVJ  H9   C16  H8   107.26  3.000
 PVJ  H10  C16  C1   111.36  3.000
 PVJ  H9   C16  C1   112.36  3.000
 PVJ  H8   C16  C1   110.55  3.000
 PVJ  H12  C17  H11  106.75  3.000
 PVJ  H12  C17  C18  108.42  3.000
 PVJ  H11  C17  C18  109.69  3.000
 PVJ  H12  C17  C1   108.01  3.000
 PVJ  H11  C17  C1   110.66  3.000
 PVJ  C18  C17  C1   113.07  3.000
 PVJ  O19  C18  N20  120.44  3.000
 PVJ  N20  C18  C17  115.19  3.000
 PVJ  O19  C18  C17  124.36  3.000
 PVJ  C5   C2   C3   118.15  3.000
 PVJ  C3   C2   C1   122.23  3.000
 PVJ  C5   C2   C1   119.55  3.000
 PVJ  S    C21  N22  115.70  3.000
 PVJ  N22  C21  N20  121.09  3.000
 PVJ  S    C21  N20  123.20  3.000
 PVJ  H13  C23  N22  119.37  3.000
 PVJ  H13  C23  C24  124.94  3.000
 PVJ  N22  C23  C24  115.69  3.000
 PVJ  H14  C24  S    121.43  3.000
 PVJ  H14  C24  C23  128.43  3.000
 PVJ  S    C24  C23  110.14  3.000
 PVJ  H16  C25  H15  107.92  3.000
 PVJ  H16  C25  C26  109.90  3.000
 PVJ  H15  C25  C26  109.29  3.000
 PVJ  H16  C25  O    110.48  3.000
 PVJ  H15  C25  O    110.76  3.000
 PVJ  C26  C25  O    108.47  3.000
 PVJ  H17  C26  O27  109.97  3.000
 PVJ  H17  C26  C31  108.22  3.000
 PVJ  O27  C26  C31  111.37  3.000
 PVJ  H17  C26  C25  108.83  3.000
 PVJ  O27  C26  C25  107.42  3.000
 PVJ  C31  C26  C25  111.00  3.000
 PVJ  H19  C28  H18  107.22  3.000
 PVJ  H19  C28  O27  110.33  3.000
 PVJ  H18  C28  O27  106.62  3.000
 PVJ  H19  C28  C29  109.74  3.000
 PVJ  H18  C28  C29  111.08  3.000
 PVJ  O27  C28  C29  111.71  3.000
 PVJ  H21  C29  H20  106.97  3.000
 PVJ  H21  C29  C30  109.81  3.000
 PVJ  H20  C29  C30  110.97  3.000
 PVJ  H21  C29  C28  109.43  3.000
 PVJ  H20  C29  C28  109.50  3.000
 PVJ  C30  C29  C28  110.10  3.000
 PVJ  C8   C3   C4   118.99  3.000
 PVJ  C8   C3   C2   120.07  3.000
 PVJ  C4   C3   C2   120.91  3.000
 PVJ  H23  C30  H22  106.52  3.000
 PVJ  H23  C30  C31  110.41  3.000
 PVJ  H22  C30  C31  109.35  3.000
 PVJ  H23  C30  C29  110.85  3.000
 PVJ  H22  C30  C29  109.43  3.000
 PVJ  C31  C30  C29  110.21  3.000
 PVJ  H25  C31  H24  106.97  3.000
 PVJ  H25  C31  C30  110.56  3.000
 PVJ  H24  C31  C30  109.73  3.000
 PVJ  H25  C31  C26  109.71  3.000
 PVJ  H24  C31  C26  109.51  3.000
 PVJ  C30  C31  C26  110.30  3.000
 PVJ  O34  C32  O33  122.32  3.000
 PVJ  O34  C32  C13  112.17  3.000
 PVJ  O33  C32  C13  125.51  3.000
 PVJ  H27  C4   H26  106.92  3.000
 PVJ  H27  C4   C3   109.97  3.000
 PVJ  H26  C4   C3   110.01  3.000
 PVJ  H27  C4   C    109.32  3.000
 PVJ  H26  C4   C    110.57  3.000
 PVJ  C3   C4   C    109.99  3.000
 PVJ  H28  C5   C6   117.34  3.000
 PVJ  H28  C5   C2   121.12  3.000
 PVJ  C6   C5   C2   121.53  3.000
 PVJ  O9   C6   C7   119.69  3.000
 PVJ  C7   C6   C5   120.62  3.000
 PVJ  O9   C6   C5   119.63  3.000
 PVJ  C8   C7   C6   117.99  3.000
 PVJ  C8   C7   O    125.84  3.000
 PVJ  C6   C7   O    116.16  3.000
 PVJ  H29  C8   C7   120.21  3.000
 PVJ  H29  C8   C3   118.20  3.000
 PVJ  C7   C8   C3   121.59  3.000
 PVJ  H30  N20  C21  114.85  3.000
 PVJ  H30  N20  C18  120.25  3.000
 PVJ  C21  N20  C18  124.90  3.000
 PVJ  C23  N22  C21  110.25  3.000
 PVJ  C28  O27  C26  113.24  3.000
 PVJ  H31  O34  C32  108.81  3.000
 PVJ  C6   O9   C10  119.75  3.000
 PVJ  C24  S    C21   88.22  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
 PVJ  CONST_01  C13  C14  C15  C10    0.00   0.0  0
 PVJ  CONST_02  C13  C12  C11  C10    0.00   0.0  0
 PVJ  CONST_03  C14  C13  C12  C11    0.00   0.0  0
 PVJ  CONST_04  C14  C15  C10  C11    0.00   0.0  0
 PVJ  CONST_05  C15  C14  C13  C12    0.00   0.0  0
 PVJ  CONST_06  C15  C10  C11  C12    0.00   0.0  0
 PVJ  CONST_07  C7   C6   C5   C2     0.00   0.0  0
 PVJ  CONST_08  C7   C8   C3   C2     0.00   0.0  0
 PVJ  CONST_09  C23  C24  S    C21    0.00   0.0  0
 PVJ  CONST_10  C24  C23  N22  C21    0.00   0.0  0
 PVJ  CONST_11  S    C21  N22  C23    0.00   0.0  0
 PVJ  CONST_12  N22  C21  S    C24    0.00   0.0  0
 PVJ  CONST_13  C6   C5   C2   C3     0.00   0.0  0
 PVJ  CONST_14  C6   C7   C8   C3     0.00   0.0  0
 PVJ  CONST_15  C8   C3   C2   C5     0.00   0.0  0
 PVJ  CONST_16  C8   C7   C6   C5     0.00   0.0  0
 PVJ  CONST_17  S    C24  C23  N22    0.00   0.0  0
 PVJ  CONST_18  C5   C6   C7   O    180.00   0.0  0
 PVJ  CONST_19  C3   C8   C7   O    180.00   0.0  0
 PVJ  CONST_20  F    C12  C11  C10  180.00   0.0  0
 PVJ  CONST_21  C32  C13  C12  C11  180.00   0.0  0
 PVJ  CONST_22  O9   C10  C11  C12  180.00   0.0  0
 PVJ  CONST_23  F    C12  C13  C14  180.00   0.0  0
 PVJ  CONST_24  O9   C10  C15  C14  180.00   0.0  0
 PVJ  CONST_25  C32  C13  C14  C15  180.00   0.0  0
 PVJ  CONST_26  O9   C6   C5   C2   180.00   0.0  0
 PVJ  CONST_27  N20  C21  N22  C23  180.00   0.0  0
 PVJ  CONST_28  N20  C21  S    C24  180.00   0.0  0
 PVJ  CONST_29  O9   C6   C7   C8   180.00   0.0  0
 PVJ  CONST_30  H28  C5   C2   C1     0.00   0.0  0
 PVJ  CONST_31  H6   C14  C15  C10  180.00   0.0  0
 PVJ  CONST_32  H7   C15  C10  C11  180.00   0.0  0
 PVJ  CONST_33  H5   C11  C12  C13  180.00   0.0  0
 PVJ  CONST_34  H29  C8   C3   C2   180.00   0.0  0
 PVJ  CONST_35  H14  C24  S    C21  180.00   0.0  0
 PVJ  CONST_36  H13  C23  N22  C21  180.00   0.0  0
 PVJ  CONST_37  S    C21  N20  C18    0.00   0.0  0
 PVJ  CONST_38  N22  C21  N20  C18  180.00   0.0  0
 PVJ  CONST_39  H30  N20  C21  N22    0.00   0.0  0
 PVJ  CONST_40  C21  N20  C18  C17  180.00   0.0  0
 PVJ  CONST_41  O19  C18  N20  C21    0.00   0.0  0
 PVJ  CONST_42  H31  O34  C32  C13  180.00   0.0  0
 PVJ  Var_01    C3   C4   C    N     53.43  30.0  1
 PVJ  Var_02    C2   C3   C4   C    -21.65  30.0  1
 PVJ  Var_03    C4   C    N    C1   -69.57  30.0  1
 PVJ  Var_04    C29  C30  C31  C26   51.79  30.0  1
 PVJ  Var_05    C29  C28  O27  C26  -59.92  30.0  1
 PVJ  Var_06    C31  C30  C29  C28  -51.81  30.0  1
 PVJ  Var_07    O27  C28  C29  C30   55.29  30.0  1
 PVJ  Var_08    C5   C6   O9   C10  117.90  30.0  2
 PVJ  Var_09    O33  C32  C13  C12   11.49  30.0  2
 PVJ  Var_10    C6   C7   O    C25  164.43  30.0  1
 PVJ  Var_11    O19  C18  C17  C1   -63.75  30.0  2
 PVJ  Var_12    H15  C25  O    C7   -40.98  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
 PVJ  chir_01  C1   C16  N    C2   positiv
 PVJ  chir_02  C26  C31  C25  O27  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 PVJ  plan-1  C21  0.020
 PVJ  plan-1  C23  0.020
 PVJ  plan-1  C24  0.020
 PVJ  plan-1  N20  0.020
 PVJ  plan-1  N22  0.020
 PVJ  plan-1  S    0.020
 PVJ  plan-1  H13  0.020
 PVJ  plan-1  H14  0.020
 PVJ  plan-2  C10  0.020
 PVJ  plan-2  C11  0.020
 PVJ  plan-2  C12  0.020
 PVJ  plan-2  C13  0.020
 PVJ  plan-2  C14  0.020
 PVJ  plan-2  C15  0.020
 PVJ  plan-2  C32  0.020
 PVJ  plan-2  F    0.020
 PVJ  plan-2  O9   0.020
 PVJ  plan-2  H5   0.020
 PVJ  plan-2  H6   0.020
 PVJ  plan-2  H7   0.020
 PVJ  plan-3  O    0.020
 PVJ  plan-3  C1   0.020
 PVJ  plan-3  C2   0.020
 PVJ  plan-3  C3   0.020
 PVJ  plan-3  C4   0.020
 PVJ  plan-3  C5   0.020
 PVJ  plan-3  C6   0.020
 PVJ  plan-3  C7   0.020
 PVJ  plan-3  C8   0.020
 PVJ  plan-3  O9   0.020
 PVJ  plan-3  H28  0.020
 PVJ  plan-3  H29  0.020
 PVJ  plan-4  C17  0.020
 PVJ  plan-4  C18  0.020
 PVJ  plan-4  C21  0.020
 PVJ  plan-4  N20  0.020
 PVJ  plan-4  O19  0.020
 PVJ  plan-4  H30  0.020
 PVJ  plan-5  C13  0.020
 PVJ  plan-5  C32  0.020
 PVJ  plan-5  O33  0.020
 PVJ  plan-5  O34  0.020
 PVJ  plan-5  H31  0.020

