# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 21:18:48 2022
#   Inital geometry file: a 165 line input string
#   Ligand name: 2-[(1~{S})-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxidanylidenepyrrolidin-1-yl)pyridin-2-yl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3~{H}-isoindol-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](C1CC1)N2Cc3cc(cc(c3C2=O)[S](C)(=O)=O)c4sc(Nc5cccc(n5)N6CCCC6=O)nc4C
#
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
 VEN  VEN  2-[(1~{S})-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxidanylidenepyrrolidin-1-yl)pyridin-2-yl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3~{H}-isoindol-1-one  ligand  67  38  .  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 (reasonable std)
;

data_comp_VEN
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
 VEN  C1   C  CH3   0  -0.648  -15.0737  -46.3234  25.2004
 VEN  C2   C  CH1   0  -0.103  -14.3255  -45.5219  24.1408
 VEN  C8   C  CH2   0  -0.274  -11.9418  -45.4204  25.0142
 VEN  C9   C  CR56  0   0.123  -10.7244  -46.2000  24.6428
 VEN  C10  C  CR16  0  -0.402   -9.4719  -46.1518  25.2217
 VEN  C11  C  CR6   0   0.170   -8.4531  -46.9615  24.7151
 VEN  C12  C  CR16  0  -0.344   -8.7520  -47.8132  23.6354
 VEN  C13  C  CR6   0  -0.255  -10.0181  -47.8692  23.0846
 VEN  C14  C  CR56  0  -0.017  -11.0231  -47.0481  23.5905
 VEN  C15  C  CR5   0   0.557  -12.4679  -46.8970  23.2724
 VEN  C21  C  CR5   0  -0.310   -7.1192  -46.9641  25.2971
 VEN  C27  C  CR16  0  -0.133   -1.5401  -51.0265  26.1514
 VEN  C32  C  CH2   0  -0.267   -5.7113  -51.4880  23.7204
 VEN  C33  C  CH2   0  -0.480   -6.3424  -52.6280  22.9294
 VEN  C34  C  CH2   0  -0.580   -5.1622  -53.2336  22.1865
 VEN  C35  C  C     0   0.538   -3.9758  -52.9436  23.0750
 VEN  C4   C  CH1   0  -0.249  -14.4552  -44.0372  24.3707
 VEN  C5   C  CH2   0  -0.481  -14.1850  -43.0883  23.2468
 VEN  C6   C  CH2   0  -0.484  -15.5890  -43.3023  23.7269
 VEN  N7   N  NR5   0  -0.505  -12.9249  -45.9116  24.0788
 VEN  O16  O  O     0  -0.475  -13.1347  -47.5341  22.4749
 VEN  S17  S  S     0   1.213  -10.2490  -48.9741  21.6935
 VEN  O18  O  OS    0  -0.652  -10.9014  -48.2518  20.6093
 VEN  O19  O  OS    0  -0.662   -8.9526  -49.5924  21.4170
 VEN  S22  S  S2    0   0.207   -6.1194  -48.3869  25.1597
 VEN  C23  C  CR5   0   0.314   -4.8949  -47.5700  26.0557
 VEN  N24  N  NH1   0  -0.736   -3.7079  -48.1278  26.4089
 VEN  C25  C  CR6   0   0.566   -3.2150  -49.3626  26.0505
 VEN  C26  C  CR16  0  -0.418   -1.9802  -49.7810  26.5479
 VEN  C28  C  CR16  0  -0.398   -2.2935  -51.8099  25.2883
 VEN  C29  C  CR6   0   0.538   -3.5040  -51.2861  24.8382
 VEN  N30  N  N     0  -0.528   -3.9492  -50.0946  25.2316
 VEN  N31  N  NT    0  -0.566   -4.3481  -51.9596  23.9600
 VEN  N37  N  N     0  -0.447   -5.1938  -46.3545  26.4099
 VEN  C38  C  CR5   0   0.332   -6.4381  -45.9946  25.9855
 VEN  C39  C  CH3   0  -0.771   -6.8959  -44.6045  26.2809
 VEN  H1   H  HCH3  0   0.238  -16.1263  -46.0400  25.2090
 VEN  H2   H  HCH3  0   0.238  -15.0129  -47.3931  25.0007
 VEN  H3   H  HCH3  0   0.226  -14.6693  -46.1373  26.1969
 VEN  H4   H  HCH1  0   0.254  -14.7491  -45.7541  23.1608
 VEN  H5   H  HCH2  0   0.283  -11.7788  -44.3451  24.9042
 VEN  H6   H  HCH2  0   0.280  -12.2428  -45.6052  26.0502
 VEN  H7   H  HCR6  0   0.280   -9.3033  -45.5138  26.0777
 VEN  H8   H  HCR6  0   0.287   -7.9729  -48.4372  23.2177
 VEN  H9   H  HCH3  0   0.294  -10.8408  -50.7364  23.1555
 VEN  H10  H  HCH3  0   0.299  -12.2771  -49.8194  22.6033
 VEN  H11  H  HCH3  0   0.309  -11.4636  -50.9604  21.4996
 VEN  H12  H  HCR6  0   0.276   -0.5958  -51.4038  26.5213
 VEN  H13  H  HCH2  0   0.249   -5.6962  -50.5586  23.1467
 VEN  H14  H  HCH2  0   0.260   -7.1323  -52.2684  22.2731
 VEN  H15  H  HCH2  0   0.281   -5.2486  -54.3008  21.9876
 VEN  H16  H  HCH2  0   0.280   -4.9886  -52.7358  21.2272
 VEN  H17  H  HCH1  0   0.263  -14.1801  -43.6995  25.3662
 VEN  H18  H  HCH2  0   0.247  -13.9085  -43.5091  22.2873
 VEN  H19  H  HCH2  0   0.252  -13.6999  -42.1485  23.4766
 VEN  H20  H  HCH2  0   0.253  -16.0665  -42.5107  24.2893
 VEN  H21  H  HCH2  0   0.247  -16.2628  -43.8656  23.0923
 VEN  H22  H  HNH1  0   0.426   -3.1258  -47.5430  26.9927
 VEN  H23  H  HCR6  0   0.280   -1.4031  -49.1574  27.2169
 VEN  H24  H  HCR6  0   0.281   -1.9473  -52.7846  24.9920
 VEN  H25  H  HCH3  0   0.265   -6.0335  -43.9519  26.4040
 VEN  H26  H  HCH3  0   0.254   -7.5183  -44.1992  25.4845
 VEN  H27  H  HCH3  0   0.259   -7.4734  -44.5604  27.2069
 VEN  H28  H  HCH2  0   0.259   -6.2196  -51.2938  24.6621
 VEN  H29  H  HCH2  0   0.253   -6.7782  -53.3607  23.6096
 VEN  O36  O  O     0  -0.450   -2.8824  -53.4610  22.9995
 VEN  C20  C  CH3   0  -0.797  -11.3228  -50.2471  22.3120

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
 VEN  O18  S17  double    1.457  0.020  1.457
 VEN  O19  S17  double    1.463  0.020  1.463
 VEN  S17  C20  single    1.777  0.020  1.777
 VEN  S17  C13  single    1.791  0.020  1.791
 VEN  O16  C15  double    1.219  0.020  1.219
 VEN  C34  C33  single    1.520  0.020  1.520
 VEN  C34  C35  single    1.510  0.020  1.510
 VEN  C5   C6   single    1.499  0.020  1.499
 VEN  C5   C4   single    1.496  0.020  1.496
 VEN  C13  C14  aromatic  1.393  0.020  1.393
 VEN  C13  C12  aromatic  1.382  0.020  1.382
 VEN  C33  C32  single    1.524  0.020  1.524
 VEN  O36  C35  double    1.212  0.020  1.212
 VEN  C35  N31  single    1.375  0.020  1.375
 VEN  C15  C14  single    1.487  0.020  1.487
 VEN  C15  N7   single    1.353  0.020  1.353
 VEN  C6   C4   single    1.497  0.020  1.497
 VEN  C14  C9   aromatic  1.384  0.020  1.384
 VEN  C12  C11  aromatic  1.407  0.020  1.407
 VEN  C32  N31  single    1.462  0.020  1.462
 VEN  N31  C29  single    1.392  0.020  1.392
 VEN  C2   N7   single    1.455  0.020  1.455
 VEN  C2   C4   single    1.508  0.020  1.508
 VEN  C2   C1   single    1.525  0.020  1.525
 VEN  N7   C8   single    1.443  0.020  1.443
 VEN  C29  C28  aromatic  1.394  0.020  1.394
 VEN  C29  N30  aromatic  1.331  0.020  1.331
 VEN  C9   C8   single    1.493  0.020  1.493
 VEN  C9   C10  aromatic  1.381  0.020  1.381
 VEN  C11  C10  aromatic  1.396  0.020  1.396
 VEN  C11  C21  single    1.455  0.020  1.455
 VEN  C28  C27  aromatic  1.388  0.020  1.388
 VEN  S22  C21  aromatic  1.744  0.020  1.744
 VEN  S22  C23  aromatic  1.723  0.020  1.723
 VEN  N30  C25  aromatic  1.321  0.020  1.321
 VEN  C21  C38  aromatic  1.370  0.020  1.370
 VEN  C27  C26  aromatic  1.379  0.020  1.379
 VEN  C25  C26  aromatic  1.395  0.020  1.395
 VEN  C25  N24  single    1.377  0.020  1.377
 VEN  C23  N24  single    1.358  0.020  1.358
 VEN  C23  N37  aromatic  1.301  0.020  1.301
 VEN  C38  N37  aromatic  1.363  0.020  1.363
 VEN  C38  C39  single    1.493  0.020  1.493
 VEN  C1   H1   single    0.970  0.020  1.090
 VEN  C1   H2   single    0.970  0.020  1.090
 VEN  C1   H3   single    0.970  0.020  1.090
 VEN  C2   H4   single    0.970  0.020  1.090
 VEN  C8   H5   single    0.970  0.020  1.090
 VEN  C8   H6   single    0.970  0.020  1.090
 VEN  C10  H7   single    0.930  0.020  1.080
 VEN  C12  H8   single    0.930  0.020  1.080
 VEN  C20  H9   single    0.970  0.020  1.090
 VEN  C20  H10  single    0.970  0.020  1.090
 VEN  C20  H11  single    0.970  0.020  1.090
 VEN  C27  H12  single    0.930  0.020  1.080
 VEN  C32  H13  single    0.970  0.020  1.090
 VEN  C33  H14  single    0.970  0.020  1.090
 VEN  C34  H15  single    0.970  0.020  1.090
 VEN  C34  H16  single    0.970  0.020  1.090
 VEN  C4   H17  single    0.970  0.020  1.090
 VEN  C5   H18  single    0.970  0.020  1.090
 VEN  C5   H19  single    0.970  0.020  1.090
 VEN  C6   H20  single    0.970  0.020  1.090
 VEN  C6   H21  single    0.970  0.020  1.090
 VEN  N24  H22  single    0.860  0.020  1.020
 VEN  C26  H23  single    0.930  0.020  1.080
 VEN  C28  H24  single    0.930  0.020  1.080
 VEN  C39  H25  single    0.970  0.020  1.090
 VEN  C39  H26  single    0.970  0.020  1.090
 VEN  C39  H27  single    0.970  0.020  1.090
 VEN  C32  H28  single    0.970  0.020  1.090
 VEN  C33  H29  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
 VEN  H3   C1   H2   108.30  3.000
 VEN  H3   C1   H1   107.83  3.000
 VEN  H2   C1   H1   108.09  3.000
 VEN  H3   C1   C2   111.29  3.000
 VEN  H2   C1   C2   111.17  3.000
 VEN  H1   C1   C2   110.04  3.000
 VEN  H4   C2   N7   106.14  3.000
 VEN  H4   C2   C4   108.22  3.000
 VEN  N7   C2   C4   110.66  3.000
 VEN  H4   C2   C1   108.75  3.000
 VEN  C4   C2   C1   111.68  3.000
 VEN  N7   C2   C1   111.17  3.000
 VEN  H6   C8   H5   107.60  3.000
 VEN  H6   C8   N7   111.64  3.000
 VEN  H5   C8   N7   111.79  3.000
 VEN  H6   C8   C9   111.82  3.000
 VEN  H5   C8   C9   111.54  3.000
 VEN  N7   C8   C9   102.50  3.000
 VEN  C14  C9   C10  122.41  3.000
 VEN  C10  C9   C8   128.12  3.000
 VEN  C14  C9   C8   109.46  3.000
 VEN  H7   C10  C11  121.05  3.000
 VEN  H7   C10  C9   119.61  3.000
 VEN  C11  C10  C9   119.31  3.000
 VEN  C21  C11  C12  120.03  3.000
 VEN  C21  C11  C10  121.65  3.000
 VEN  C12  C11  C10  118.31  3.000
 VEN  H8   C12  C13  118.84  3.000
 VEN  H8   C12  C11  119.49  3.000
 VEN  C13  C12  C11  121.67  3.000
 VEN  S17  C13  C14  123.54  3.000
 VEN  C14  C13  C12  119.50  3.000
 VEN  S17  C13  C12  116.91  3.000
 VEN  C15  C14  C13  133.10  3.000
 VEN  C15  C14  C9   108.06  3.000
 VEN  C13  C14  C9   118.79  3.000
 VEN  O16  C15  N7   125.86  3.000
 VEN  N7   C15  C14  105.94  3.000
 VEN  O16  C15  C14  128.18  3.000
 VEN  C38  C21  S22  109.37  3.000
 VEN  C38  C21  C11  130.94  3.000
 VEN  S22  C21  C11  119.69  3.000
 VEN  H12  C27  C28  119.31  3.000
 VEN  H12  C27  C26  119.68  3.000
 VEN  C28  C27  C26  121.02  3.000
 VEN  H28  C32  H13  108.02  3.000
 VEN  H28  C32  N31  110.57  3.000
 VEN  H13  C32  N31  110.35  3.000
 VEN  H28  C32  C33  112.91  3.000
 VEN  H13  C32  C33  111.68  3.000
 VEN  N31  C32  C33  103.28  3.000
 VEN  H29  C33  H14  107.94  3.000
 VEN  H29  C33  C34  110.33  3.000
 VEN  H14  C33  C34  113.61  3.000
 VEN  H29  C33  C32  110.13  3.000
 VEN  H14  C33  C32  111.49  3.000
 VEN  C34  C33  C32  103.30  3.000
 VEN  H16  C34  H15  107.35  3.000
 VEN  H16  C34  C35  107.68  3.000
 VEN  H15  C34  C35  110.97  3.000
 VEN  H16  C34  C33  111.73  3.000
 VEN  H15  C34  C33  114.71  3.000
 VEN  C35  C34  C33  104.23  3.000
 VEN  O36  C35  N31  126.15  3.000
 VEN  N31  C35  C34  107.66  3.000
 VEN  O36  C35  C34  126.16  3.000
 VEN  H17  C4   C6   115.67  3.000
 VEN  H17  C4   C5   116.46  3.000
 VEN  C6   C4   C5    60.13  3.000
 VEN  H17  C4   C2   115.08  3.000
 VEN  C6   C4   C2   118.88  3.000
 VEN  C5   C4   C2   119.65  3.000
 VEN  H19  C5   H18  114.26  3.000
 VEN  H19  C5   C6   118.41  3.000
 VEN  H18  C5   C6   117.85  3.000
 VEN  H19  C5   C4   118.19  3.000
 VEN  H18  C5   C4   117.71  3.000
 VEN  C6   C5   C4    59.97  3.000
 VEN  H21  C6   H20  114.23  3.000
 VEN  H21  C6   C5   117.97  3.000
 VEN  H20  C6   C5   118.38  3.000
 VEN  H21  C6   C4   117.89  3.000
 VEN  H20  C6   C4   118.02  3.000
 VEN  C5   C6   C4    59.89  3.000
 VEN  C15  N7   C8   113.84  3.000
 VEN  C8   N7   C2   122.47  3.000
 VEN  C15  N7   C2   123.07  3.000
 VEN  O19  S17  O18  117.76  3.000
 VEN  O19  S17  C20  107.37  3.000
 VEN  O18  S17  C20  110.10  3.000
 VEN  C20  S17  C13  104.45  3.000
 VEN  O19  S17  C13  107.05  3.000
 VEN  O18  S17  C13  109.26  3.000
 VEN  C23  S22  C21   88.83  3.000
 VEN  N37  C23  N24  120.91  3.000
 VEN  N37  C23  S22  114.92  3.000
 VEN  N24  C23  S22  124.16  3.000
 VEN  H22  N24  C25  117.59  3.000
 VEN  H22  N24  C23  114.57  3.000
 VEN  C25  N24  C23  127.83  3.000
 VEN  N30  C25  C26  123.13  3.000
 VEN  C26  C25  N24  119.53  3.000
 VEN  N30  C25  N24  117.34  3.000
 VEN  H23  C26  C25  121.32  3.000
 VEN  H23  C26  C27  121.89  3.000
 VEN  C25  C26  C27  116.79  3.000
 VEN  H24  C28  C29  122.07  3.000
 VEN  H24  C28  C27  120.53  3.000
 VEN  C29  C28  C27  117.40  3.000
 VEN  N31  C29  N30  114.62  3.000
 VEN  N30  C29  C28  122.10  3.000
 VEN  N31  C29  C28  123.27  3.000
 VEN  C29  N30  C25  119.55  3.000
 VEN  C29  N31  C35  126.03  3.000
 VEN  C29  N31  C32  120.84  3.000
 VEN  C35  N31  C32  112.20  3.000
 VEN  C38  N37  C23  111.81  3.000
 VEN  C39  C38  N37  117.65  3.000
 VEN  C39  C38  C21  127.28  3.000
 VEN  N37  C38  C21  115.05  3.000
 VEN  H27  C39  H26  107.63  3.000
 VEN  H27  C39  H25  107.38  3.000
 VEN  H26  C39  H25  108.20  3.000
 VEN  H27  C39  C38  111.56  3.000
 VEN  H26  C39  C38  112.15  3.000
 VEN  H25  C39  C38  109.73  3.000
 VEN  H11  C20  H10  110.13  3.000
 VEN  H11  C20  H9   109.92  3.000
 VEN  H10  C20  H9   111.02  3.000
 VEN  H11  C20  S17  106.70  3.000
 VEN  H10  C20  S17  110.03  3.000
 VEN  H9   C20  S17  108.93  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
 VEN  CONST_01  C12  C13  C14  C9      0.00   0.0  0
 VEN  CONST_02  C12  C11  C10  C9      0.00   0.0  0
 VEN  CONST_03  C21  C11  C10  C9    180.00   0.0  0
 VEN  CONST_04  C13  C14  C9   C10     0.00   0.0  0
 VEN  CONST_05  C13  C12  C11  C10     0.00   0.0  0
 VEN  CONST_08  C14  C13  C12  C11     0.00   0.0  0
 VEN  CONST_09  C14  C9   C10  C11     0.00   0.0  0
 VEN  CONST_10  C23  S22  C21  C11   180.00   0.0  0
 VEN  CONST_11  N37  C38  C21  C11   180.00   0.0  0
 VEN  CONST_14  C21  C11  C12  C13   180.00   0.0  0
 VEN  CONST_15  N37  C23  S22  C21     0.00   0.0  0
 VEN  CONST_16  C23  N37  C38  C21     0.00   0.0  0
 VEN  CONST_17  N30  C29  C28  C27     0.00   0.0  0
 VEN  CONST_18  N30  C25  C26  C27     0.00   0.0  0
 VEN  CONST_19  N37  C38  C21  S22     0.00   0.0  0
 VEN  CONST_20  C38  N37  C23  S22     0.00   0.0  0
 VEN  CONST_21  C38  C21  S22  C23     0.00   0.0  0
 VEN  CONST_22  C28  C29  N30  C25     0.00   0.0  0
 VEN  CONST_23  C28  C27  C26  C25     0.00   0.0  0
 VEN  CONST_24  C29  C28  C27  C26     0.00   0.0  0
 VEN  CONST_25  C29  N30  C25  C26     0.00   0.0  0
 VEN  CONST_26  N31  C29  C28  C27   180.00   0.0  0
 VEN  CONST_27  N31  C29  N30  C25   180.00   0.0  0
 VEN  CONST_28  C14  C15  N7   C8      0.00   0.0  0
 VEN  CONST_29  C34  C35  N31  C32     0.00   0.0  0
 VEN  CONST_30  C29  N31  C35  C34   180.00   0.0  0
 VEN  CONST_31  S17  C13  C14  C9    180.00   0.0  0
 VEN  CONST_32  S17  C13  C12  C11   180.00   0.0  0
 VEN  CONST_33  C39  C38  C21  C11     0.00   0.0  0
 VEN  CONST_34  S17  C13  C14  C15     0.00   0.0  0
 VEN  CONST_35  N24  C23  S22  C21   180.00   0.0  0
 VEN  CONST_36  N24  C25  C26  C27   180.00   0.0  0
 VEN  CONST_37  C39  C38  C21  S22   180.00   0.0  0
 VEN  CONST_38  C39  C38  N37  C23   180.00   0.0  0
 VEN  CONST_39  C29  N30  C25  N24   180.00   0.0  0
 VEN  CONST_40  C38  N37  C23  N24   180.00   0.0  0
 VEN  CONST_41  C14  C15  N7   C2    180.00   0.0  0
 VEN  CONST_42  O16  C15  N7   C8    180.00   0.0  0
 VEN  CONST_43  O36  C35  N31  C32   180.00   0.0  0
 VEN  CONST_44  O36  C35  N31  C29     0.00   0.0  0
 VEN  CONST_45  H7   C10  C9   C8      0.00   0.0  0
 VEN  CONST_46  H8   C12  C11  C10   180.00   0.0  0
 VEN  CONST_47  H12  C27  C26  C25   180.00   0.0  0
 VEN  CONST_48  H24  C28  C27  C26   180.00   0.0  0
 VEN  CONST_49  H23  C26  C27  C28   180.00   0.0  0
 VEN  CONST_50  O16  C15  N7   C2      0.00   0.0  0
 VEN  Var_01    C35  C34  C33  C32    28.29  30.0  1
 VEN  Var_02    C28  C29  N31  C32   168.19  30.0  2
 VEN  Var_03    N31  C35  C34  C33   -16.75  30.0  1
 VEN  Var_04    C35  N31  C32  C33    20.50  30.0  1
 VEN  Var_05    N31  C32  C33  C34   -29.43  30.0  1
 VEN  Var_06    C6   C5   C4   C2    108.30  30.0  1
 VEN  Var_07    C25  N24  C23  S22     5.49  30.0  2
 VEN  Var_08    N30  C25  N24  C23     2.29  30.0  3
 VEN  Var_09    H5   C8   C9   C10    61.06  30.0  1
 VEN  Var_10    H20  C6   C5   C4    107.70  30.0  1
 VEN  Var_11    O18  S17  C13  C12  -129.68  30.0  2
 VEN  Var_12    H25  C39  C38  C21  -153.51  30.0  2
 VEN  Var_13    H9   C20  S17  C13   -59.66  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
 VEN  chir_01  C2  N7  C4  C1  positiv
 VEN  chir_02  C4  C5  C6  C2  both

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
 VEN  plan-1  C2   0.020
 VEN  plan-1  C8   0.020
 VEN  plan-1  C9   0.020
 VEN  plan-1  C10  0.020
 VEN  plan-1  C11  0.020
 VEN  plan-1  C12  0.020
 VEN  plan-1  C13  0.020
 VEN  plan-1  C14  0.020
 VEN  plan-1  C15  0.020
 VEN  plan-1  C21  0.020
 VEN  plan-1  N7   0.020
 VEN  plan-1  O16  0.020
 VEN  plan-1  S17  0.020
 VEN  plan-1  H7   0.020
 VEN  plan-1  H8   0.020
 VEN  plan-2  C11  0.020
 VEN  plan-2  C21  0.020
 VEN  plan-2  S22  0.020
 VEN  plan-2  C23  0.020
 VEN  plan-2  N24  0.020
 VEN  plan-2  N37  0.020
 VEN  plan-2  C38  0.020
 VEN  plan-2  C39  0.020
 VEN  plan-3  C27  0.020
 VEN  plan-3  N24  0.020
 VEN  plan-3  C25  0.020
 VEN  plan-3  C26  0.020
 VEN  plan-3  C28  0.020
 VEN  plan-3  C29  0.020
 VEN  plan-3  N30  0.020
 VEN  plan-3  N31  0.020
 VEN  plan-3  H12  0.020
 VEN  plan-3  H23  0.020
 VEN  plan-3  H24  0.020
 VEN  plan-4  C32  0.020
 VEN  plan-4  C34  0.020
 VEN  plan-4  C35  0.020
 VEN  plan-4  C29  0.020
 VEN  plan-4  N31  0.020
 VEN  plan-4  O36  0.020

