# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 26 04:54:10 2022
#   Inital geometry file: a 176 line input string
#   Ligand name: ~{N}-[5-[2-[(1~{S})-1-cyclopropylethyl]-7-[[4-[(dimethylamino)methyl]phenyl]sulfamoyl]-1-oxidanylidene-3~{H}-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](C1CC1)N2Cc3cc(cc(c3C2=O)[S](=O)(=O)Nc4ccc(CN(C)C)cc4)c5sc(NC(C)=O)nc5C
#
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
 VEQ  VEQ  ~{N}-[5-[2-[(1~{S})-1-cyclopropylethyl]-7-[[4-[(dimethylamino)methyl]phenyl]sulfamoyl]-1-oxidanylidene-3~{H}-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide  ligand  72  39  .  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_VEQ
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
 VEQ  C1   C  CH3   0  -0.652  -15.2544  -47.4582  23.6758
 VEQ  C2   C  CH1   0  -0.105  -14.5220  -46.1496  23.3987
 VEQ  C8   C  CH2   0  -0.278  -12.2955  -46.3971  24.6106
 VEQ  C9   C  CR56  0   0.116  -10.9547  -46.8256  24.1143
 VEQ  C10  C  CR16  0  -0.379   -9.7971  -47.0498  24.8356
 VEQ  C11  C  CR6   0   0.130   -8.6499  -47.4693  24.1623
 VEQ  C12  C  CR16  0  -0.329   -8.7096  -47.6769  22.7752
 VEQ  C13  C  CR6   0  -0.243   -9.8751  -47.4494  22.0693
 VEQ  C14  C  CR56  0  -0.011  -11.0110  -47.0111  22.7445
 VEQ  C15  C  CR5   0   0.567  -12.3986  -46.7282  22.2965
 VEQ  C21  C  CR6   0   0.258  -11.0636  -50.0346  20.7115
 VEQ  C22  C  CR16  0  -0.252  -10.0655  -50.9849  20.5327
 VEQ  C24  C  CR6   0   0.089  -11.1418  -52.4472  22.1398
 VEQ  N26  N  NT    0  -0.402  -12.4572  -54.3296  23.0383
 VEQ  C27  C  CH3   0  -0.517  -12.5037  -55.3376  24.0751
 VEQ  C30  C  CR16  0  -0.286  -12.1115  -50.3032  21.5900
 VEQ  C31  C  CR5   0  -0.324   -7.4003  -47.6993  24.8785
 VEQ  C33  C  CR5   0   0.315   -5.2780  -48.5199  25.6838
 VEQ  C35  C  C     0   0.529   -3.6707  -50.2913  25.3093
 VEQ  C4   C  CH1   0  -0.249  -14.9107  -45.0732  24.3783
 VEQ  C5   C  CH2   0  -0.481  -14.6907  -43.6365  24.0244
 VEQ  C6   C  CH2   0  -0.483  -16.0802  -44.1991  24.0521
 VEQ  N7   N  NR5   0  -0.498  -13.0796  -46.3539  23.3979
 VEQ  O16  O  O     0  -0.493  -12.8647  -46.8296  21.1698
 VEQ  S17  S  S     0   1.352   -9.8483  -47.7045  20.3055
 VEQ  O18  O  OS    0  -0.636  -10.2254  -46.4742  19.6397
 VEQ  O19  O  OS    0  -0.631   -8.5737  -48.3207  19.9859
 VEQ  N20  N  NC1   0  -0.810  -11.0467  -48.8106  19.9894
 VEQ  C23  C  CR16  0  -0.310  -10.1096  -52.1729  21.2501
 VEQ  C25  C  CH2   0  -0.318  -11.1481  -53.7159  22.9540
 VEQ  C28  C  CH3   0  -0.518  -12.8806  -54.8726  21.7657
 VEQ  C29  C  CR16  0  -0.279  -12.1516  -51.4992  22.2860
 VEQ  S32  S  S2    0   0.239   -6.3783  -49.0466  24.4668
 VEQ  N34  N  NH1   0  -0.687   -4.1123  -49.1803  25.9701
 VEQ  O36  O  O     0  -0.446   -4.3238  -50.7779  24.4060
 VEQ  C37  C  CH3   0  -0.781   -2.3392  -50.8150  25.7583
 VEQ  N38  N  N     0  -0.431   -5.6288  -47.4535  26.3288
 VEQ  C39  C  CR5   0   0.342   -6.8277  -46.9719  25.8841
 VEQ  C40  C  CH3   0  -0.751   -7.3584  -45.7192  26.4944
 VEQ  H1   H  HCH3  0   0.240  -16.3319  -47.2997  23.6304
 VEQ  H2   H  HCH3  0   0.243  -14.9945  -48.2209  22.9411
 VEQ  H3   H  HCH3  0   0.228  -15.0132  -47.8437  24.6678
 VEQ  H4   H  HCH1  0   0.257  -14.7803  -45.8061  22.3940
 VEQ  H5   H  HCH2  0   0.288  -12.2553  -45.4199  25.0988
 VEQ  H6   H  HCH2  0   0.285  -12.7068  -47.1112  25.3305
 VEQ  H7   H  HCR6  0   0.281   -9.7906  -46.9294  25.9111
 VEQ  H8   H  HCR6  0   0.287   -7.8220  -48.0024  22.2494
 VEQ  H9   H  HCR6  0   0.267   -9.2675  -50.8145  19.8244
 VEQ  H11  H  HCH3  0   0.233  -12.2440  -54.8983  25.0394
 VEQ  H12  H  HCH3  0   0.233  -13.5138  -55.7420  24.1539
 VEQ  H13  H  HCH3  0   0.192  -11.8204  -56.1816  23.8940
 VEQ  H14  H  HCR6  0   0.272  -12.9070  -49.5805  21.7243
 VEQ  H15  H  HCH1  0   0.264  -14.7969  -45.3398  25.4251
 VEQ  H16  H  HCH2  0   0.247  -14.2529  -43.4160  23.0581
 VEQ  H17  H  HCH2  0   0.252  -14.3951  -42.9553  24.8116
 VEQ  H18  H  HCH2  0   0.254  -16.7388  -43.9065  24.8592
 VEQ  H19  H  HCH2  0   0.247  -16.5822  -44.3595  23.1054
 VEQ  H20  H  HNC1  0   0.427  -11.9451  -48.3295  19.9826
 VEQ  H21  H  HCR6  0   0.252   -9.3258  -52.9060  21.1000
 VEQ  H22  H  HCH2  0   0.211  -10.3884  -54.4090  22.5535
 VEQ  H23  H  HCH2  0   0.252  -10.8268  -53.4721  23.9719
 VEQ  H24  H  HCH3  0   0.233  -13.8899  -55.2774  21.8519
 VEQ  H25  H  HCH3  0   0.236  -12.9019  -54.0940  21.0026
 VEQ  H26  H  HCH3  0   0.193  -12.2247  -55.6803  21.4038
 VEQ  H27  H  HCR6  0   0.248  -12.9782  -51.6969  22.9562
 VEQ  H28  H  HNH1  0   0.430   -3.5616  -48.7873  26.7214
 VEQ  H29  H  HCH3  0   0.275   -2.2930  -51.8902  25.6034
 VEQ  H30  H  HCH3  0   0.284   -1.5537  -50.3549  25.1557
 VEQ  H31  H  HCH3  0   0.266   -2.1315  -50.5929  26.8035
 VEQ  H32  H  HCH3  0   0.261   -6.5384  -45.0418  26.7294
 VEQ  H33  H  HCH3  0   0.252   -8.0488  -45.2029  25.8301
 VEQ  H34  H  HCH3  0   0.258   -7.8873  -45.9270  27.4266

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
 VEQ  O18  S17  double    1.449  0.020  1.449
 VEQ  C22  C23  aromatic  1.389  0.020  1.389
 VEQ  C22  C21  aromatic  1.390  0.020  1.390
 VEQ  N20  S17  single    1.661  0.020  1.661
 VEQ  N20  C21  single    1.421  0.020  1.421
 VEQ  O19  S17  double    1.451  0.020  1.451
 VEQ  C28  N26  single    1.447  0.020  1.447
 VEQ  S17  C13  single    1.782  0.020  1.782
 VEQ  C23  C24  aromatic  1.390  0.020  1.390
 VEQ  C21  C30  aromatic  1.394  0.020  1.394
 VEQ  O16  C15  double    1.224  0.020  1.224
 VEQ  C24  C25  single    1.507  0.020  1.507
 VEQ  C24  C29  aromatic  1.393  0.020  1.393
 VEQ  C30  C29  aromatic  1.384  0.020  1.384
 VEQ  N26  C25  single    1.448  0.020  1.448
 VEQ  N26  C27  single    1.447  0.020  1.447
 VEQ  C13  C14  aromatic  1.392  0.020  1.392
 VEQ  C13  C12  aromatic  1.381  0.020  1.381
 VEQ  C15  C14  single    1.485  0.020  1.485
 VEQ  C15  N7   single    1.348  0.020  1.348
 VEQ  C5   C6   single    1.499  0.020  1.499
 VEQ  C5   C4   single    1.496  0.020  1.496
 VEQ  C6   C4   single    1.496  0.020  1.496
 VEQ  C14  C9   aromatic  1.383  0.020  1.383
 VEQ  C12  C11  aromatic  1.404  0.020  1.404
 VEQ  C2   N7   single    1.457  0.020  1.457
 VEQ  C2   C4   single    1.506  0.020  1.506
 VEQ  C2   C1   single    1.525  0.020  1.525
 VEQ  N7   C8   single    1.445  0.020  1.445
 VEQ  O36  C35  double    1.216  0.020  1.216
 VEQ  C9   C8   single    1.493  0.020  1.493
 VEQ  C9   C10  aromatic  1.382  0.020  1.382
 VEQ  C11  C31  single    1.459  0.020  1.459
 VEQ  C11  C10  aromatic  1.395  0.020  1.395
 VEQ  S32  C31  aromatic  1.740  0.020  1.740
 VEQ  S32  C33  aromatic  1.723  0.020  1.723
 VEQ  C31  C39  aromatic  1.367  0.020  1.367
 VEQ  C35  C37  single    1.500  0.020  1.500
 VEQ  C35  N34  single    1.366  0.020  1.366
 VEQ  C33  N34  single    1.370  0.020  1.370
 VEQ  C33  N38  aromatic  1.295  0.020  1.295
 VEQ  C39  N38  aromatic  1.366  0.020  1.366
 VEQ  C39  C40  single    1.491  0.020  1.491
 VEQ  C1   H1   single    0.970  0.020  1.090
 VEQ  C1   H2   single    0.970  0.020  1.090
 VEQ  C1   H3   single    0.970  0.020  1.090
 VEQ  C2   H4   single    0.970  0.020  1.090
 VEQ  C8   H5   single    0.970  0.020  1.090
 VEQ  C8   H6   single    0.970  0.020  1.090
 VEQ  C10  H7   single    0.930  0.020  1.080
 VEQ  C12  H8   single    0.930  0.020  1.080
 VEQ  C22  H9   single    0.930  0.020  1.080
 VEQ  C27  H11  single    0.970  0.020  1.090
 VEQ  C27  H12  single    0.970  0.020  1.090
 VEQ  C27  H13  single    0.970  0.020  1.090
 VEQ  C30  H14  single    0.930  0.020  1.080
 VEQ  C4   H15  single    0.970  0.020  1.090
 VEQ  C5   H16  single    0.970  0.020  1.090
 VEQ  C5   H17  single    0.970  0.020  1.090
 VEQ  C6   H18  single    0.970  0.020  1.090
 VEQ  C6   H19  single    0.970  0.020  1.090
 VEQ  N20  H20  single    0.890  0.020  1.040
 VEQ  C23  H21  single    0.930  0.020  1.080
 VEQ  C25  H22  single    0.970  0.020  1.090
 VEQ  C25  H23  single    0.970  0.020  1.090
 VEQ  C28  H24  single    0.970  0.020  1.090
 VEQ  C28  H25  single    0.970  0.020  1.090
 VEQ  C28  H26  single    0.970  0.020  1.090
 VEQ  C29  H27  single    0.930  0.020  1.080
 VEQ  N34  H28  single    0.860  0.020  1.020
 VEQ  C37  H29  single    0.970  0.020  1.090
 VEQ  C37  H30  single    0.970  0.020  1.090
 VEQ  C37  H31  single    0.970  0.020  1.090
 VEQ  C40  H32  single    0.970  0.020  1.090
 VEQ  C40  H33  single    0.970  0.020  1.090
 VEQ  C40  H34  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
 VEQ  H3   C1   H2   108.22  3.000
 VEQ  H3   C1   H1   107.92  3.000
 VEQ  H2   C1   H1   108.02  3.000
 VEQ  H3   C1   C2   111.23  3.000
 VEQ  H2   C1   C2   111.30  3.000
 VEQ  H1   C1   C2   110.02  3.000
 VEQ  H4   C2   N7   106.12  3.000
 VEQ  H4   C2   C4   108.20  3.000
 VEQ  N7   C2   C4   110.85  3.000
 VEQ  H4   C2   C1   108.86  3.000
 VEQ  C4   C2   C1   111.78  3.000
 VEQ  N7   C2   C1   110.81  3.000
 VEQ  H6   C8   H5   107.67  3.000
 VEQ  H6   C8   N7   111.57  3.000
 VEQ  H5   C8   N7   111.60  3.000
 VEQ  H6   C8   C9   111.66  3.000
 VEQ  H5   C8   C9   111.84  3.000
 VEQ  N7   C8   C9   102.53  3.000
 VEQ  C14  C9   C10  121.94  3.000
 VEQ  C10  C9   C8   128.71  3.000
 VEQ  C14  C9   C8   109.34  3.000
 VEQ  H7   C10  C11  120.55  3.000
 VEQ  H7   C10  C9   120.37  3.000
 VEQ  C11  C10  C9   119.06  3.000
 VEQ  C31  C11  C12  119.89  3.000
 VEQ  C31  C11  C10  121.00  3.000
 VEQ  C12  C11  C10  119.11  3.000
 VEQ  H8   C12  C13  119.57  3.000
 VEQ  H8   C12  C11  119.33  3.000
 VEQ  C13  C12  C11  121.09  3.000
 VEQ  S17  C13  C14  122.50  3.000
 VEQ  C14  C13  C12  119.50  3.000
 VEQ  S17  C13  C12  117.99  3.000
 VEQ  C15  C14  C13  132.52  3.000
 VEQ  C15  C14  C9   108.13  3.000
 VEQ  C13  C14  C9   119.29  3.000
 VEQ  O16  C15  N7   125.66  3.000
 VEQ  N7   C15  C14  106.16  3.000
 VEQ  O16  C15  C14  128.16  3.000
 VEQ  N20  C21  C30  119.69  3.000
 VEQ  C30  C21  C22  119.30  3.000
 VEQ  N20  C21  C22  121.00  3.000
 VEQ  H9   C22  C23  119.81  3.000
 VEQ  H9   C22  C21  120.46  3.000
 VEQ  C23  C22  C21  119.72  3.000
 VEQ  C29  C24  C25  120.88  3.000
 VEQ  C29  C24  C23  118.11  3.000
 VEQ  C25  C24  C23  120.99  3.000
 VEQ  C28  N26  C25  111.87  3.000
 VEQ  C25  N26  C27  111.47  3.000
 VEQ  C28  N26  C27  111.06  3.000
 VEQ  H13  C27  H12  107.60  3.000
 VEQ  H13  C27  H11  107.83  3.000
 VEQ  H12  C27  H11  107.81  3.000
 VEQ  H13  C27  N26  113.35  3.000
 VEQ  H12  C27  N26  109.87  3.000
 VEQ  H11  C27  N26  110.20  3.000
 VEQ  H14  C30  C29  119.53  3.000
 VEQ  H14  C30  C21  120.12  3.000
 VEQ  C29  C30  C21  120.35  3.000
 VEQ  C39  C31  S32  109.87  3.000
 VEQ  C39  C31  C11  129.52  3.000
 VEQ  S32  C31  C11  120.60  3.000
 VEQ  N38  C33  N34  121.56  3.000
 VEQ  N38  C33  S32  115.50  3.000
 VEQ  N34  C33  S32  122.93  3.000
 VEQ  C37  C35  O36  124.01  3.000
 VEQ  C37  C35  N34  115.23  3.000
 VEQ  O36  C35  N34  120.74  3.000
 VEQ  H15  C4   C6   115.81  3.000
 VEQ  H15  C4   C5   116.64  3.000
 VEQ  C6   C4   C5    60.15  3.000
 VEQ  H15  C4   C2   115.11  3.000
 VEQ  C6   C4   C2   118.51  3.000
 VEQ  C5   C4   C2   119.63  3.000
 VEQ  H17  C5   H16  114.22  3.000
 VEQ  H17  C5   C6   118.42  3.000
 VEQ  H16  C5   C6   117.86  3.000
 VEQ  H17  C5   C4   118.21  3.000
 VEQ  H16  C5   C4   117.76  3.000
 VEQ  C6   C5   C4    59.93  3.000
 VEQ  H19  C6   H18  114.19  3.000
 VEQ  H19  C6   C5   117.95  3.000
 VEQ  H18  C6   C5   118.44  3.000
 VEQ  H19  C6   C4   117.79  3.000
 VEQ  H18  C6   C4   118.11  3.000
 VEQ  C5   C6   C4    59.92  3.000
 VEQ  C15  N7   C8   113.79  3.000
 VEQ  C8   N7   C2   122.76  3.000
 VEQ  C15  N7   C2   122.65  3.000
 VEQ  N20  S17  O19  108.00  3.000
 VEQ  O19  S17  O18  119.20  3.000
 VEQ  N20  S17  O18  106.87  3.000
 VEQ  O19  S17  C13  106.97  3.000
 VEQ  N20  S17  C13  105.82  3.000
 VEQ  O18  S17  C13  109.22  3.000
 VEQ  H20  N20  S17  108.84  3.000
 VEQ  H20  N20  C21  113.54  3.000
 VEQ  S17  N20  C21  119.04  3.000
 VEQ  H21  C23  C24  119.49  3.000
 VEQ  H21  C23  C22  118.97  3.000
 VEQ  C24  C23  C22  121.54  3.000
 VEQ  H23  C25  H22  105.98  3.000
 VEQ  H23  C25  N26  107.79  3.000
 VEQ  H22  C25  N26  112.16  3.000
 VEQ  H23  C25  C24  108.27  3.000
 VEQ  H22  C25  C24  109.25  3.000
 VEQ  N26  C25  C24  113.06  3.000
 VEQ  H26  C28  H25  107.77  3.000
 VEQ  H26  C28  H24  107.75  3.000
 VEQ  H25  C28  H24  107.60  3.000
 VEQ  H26  C28  N26  112.94  3.000
 VEQ  H25  C28  N26  110.68  3.000
 VEQ  H24  C28  N26  109.91  3.000
 VEQ  H27  C29  C30  119.42  3.000
 VEQ  H27  C29  C24  119.62  3.000
 VEQ  C30  C29  C24  120.96  3.000
 VEQ  C33  S32  C31   88.35  3.000
 VEQ  H28  N34  C35  119.97  3.000
 VEQ  H28  N34  C33  115.55  3.000
 VEQ  C35  N34  C33  124.47  3.000
 VEQ  H31  C37  H30  107.86  3.000
 VEQ  H31  C37  H29  109.30  3.000
 VEQ  H30  C37  H29  107.91  3.000
 VEQ  H31  C37  C35  112.68  3.000
 VEQ  H30  C37  C35  109.05  3.000
 VEQ  H29  C37  C35  109.90  3.000
 VEQ  C39  N38  C33  111.46  3.000
 VEQ  C40  C39  N38  118.37  3.000
 VEQ  C40  C39  C31  126.81  3.000
 VEQ  N38  C39  C31  114.80  3.000
 VEQ  H34  C40  H33  107.71  3.000
 VEQ  H34  C40  H32  107.39  3.000
 VEQ  H33  C40  H32  108.31  3.000
 VEQ  H34  C40  C39  111.23  3.000
 VEQ  H33  C40  C39  111.99  3.000
 VEQ  H32  C40  C39  110.04  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
 VEQ  CONST_01  C12  C13  C14  C9      0.00   0.0  0
 VEQ  CONST_02  C12  C11  C10  C9      0.00   0.0  0
 VEQ  CONST_03  C31  C11  C10  C9    180.00   0.0  0
 VEQ  CONST_04  C13  C14  C9   C10     0.00   0.0  0
 VEQ  CONST_05  C13  C12  C11  C10     0.00   0.0  0
 VEQ  CONST_08  C14  C13  C12  C11     0.00   0.0  0
 VEQ  CONST_09  C33  S32  C31  C11   180.00   0.0  0
 VEQ  CONST_10  N38  C39  C31  C11   180.00   0.0  0
 VEQ  CONST_11  C14  C9   C10  C11     0.00   0.0  0
 VEQ  CONST_14  C31  C11  C12  C13   180.00   0.0  0
 VEQ  CONST_15  C24  C23  C22  C21     0.00   0.0  0
 VEQ  CONST_16  C24  C29  C30  C21     0.00   0.0  0
 VEQ  CONST_17  C29  C24  C23  C22     0.00   0.0  0
 VEQ  CONST_18  C29  C30  C21  C22     0.00   0.0  0
 VEQ  CONST_19  C23  C22  C21  C30     0.00   0.0  0
 VEQ  CONST_20  C23  C24  C29  C30     0.00   0.0  0
 VEQ  CONST_21  N38  C33  S32  C31     0.00   0.0  0
 VEQ  CONST_22  C33  N38  C39  C31     0.00   0.0  0
 VEQ  CONST_23  C39  C31  S32  C33     0.00   0.0  0
 VEQ  CONST_24  N38  C39  C31  S32     0.00   0.0  0
 VEQ  CONST_25  C39  N38  C33  S32     0.00   0.0  0
 VEQ  CONST_26  C14  C15  N7   C8      0.00   0.0  0
 VEQ  CONST_27  S17  C13  C14  C9    180.00   0.0  0
 VEQ  CONST_28  S17  C13  C12  C11   180.00   0.0  0
 VEQ  CONST_29  C40  C39  C31  C11     0.00   0.0  0
 VEQ  CONST_30  S17  C13  C14  C15     0.00   0.0  0
 VEQ  CONST_31  C25  C24  C23  C22   180.00   0.0  0
 VEQ  CONST_32  C25  C24  C29  C30   180.00   0.0  0
 VEQ  CONST_33  N34  C33  S32  C31   180.00   0.0  0
 VEQ  CONST_34  C40  C39  N38  C33   180.00   0.0  0
 VEQ  CONST_35  C23  C22  C21  N20   180.00   0.0  0
 VEQ  CONST_36  C29  C30  C21  N20   180.00   0.0  0
 VEQ  CONST_37  C40  C39  C31  S32   180.00   0.0  0
 VEQ  CONST_38  C39  N38  C33  N34   180.00   0.0  0
 VEQ  CONST_39  C14  C15  N7   C2    180.00   0.0  0
 VEQ  CONST_40  O16  C15  N7   C8    180.00   0.0  0
 VEQ  CONST_41  H7   C10  C9   C8      0.00   0.0  0
 VEQ  CONST_42  H8   C12  C11  C10   180.00   0.0  0
 VEQ  CONST_43  H21  C23  C22  C21   180.00   0.0  0
 VEQ  CONST_44  H27  C29  C30  C21   180.00   0.0  0
 VEQ  CONST_45  H14  C30  C21  C22   180.00   0.0  0
 VEQ  CONST_46  H9   C22  C23  C24   180.00   0.0  0
 VEQ  CONST_49  S32  C33  N34  C35     0.00   0.0  0
 VEQ  CONST_50  N38  C33  N34  C35   180.00   0.0  0
 VEQ  CONST_51  O16  C15  N7   C2      0.00   0.0  0
 VEQ  CONST_53  H28  N34  C33  S32   180.00   0.0  0
 VEQ  CONST_54  O36  C35  N34  C33     0.00   0.0  0
 VEQ  CONST_55  C37  C35  N34  C33   180.00   0.0  0
 VEQ  Var_01    C6   C5   C4   C2    107.86  30.0  1
 VEQ  Var_02    H5   C8   C9   C10    60.96  30.0  1
 VEQ  Var_03    H18  C6   C5   C4    107.78  30.0  1
 VEQ  Var_04    O18  S17  C13  C12  -121.82  30.0  2
 VEQ  Var_05    C21  N20  S17  C13   -52.50  30.0  1
 VEQ  Var_06    C23  C24  C25  N26  -138.46  30.0  2
 VEQ  Var_07    H32  C40  C39  C31  -142.87  30.0  2
 VEQ  Var_08    C28  N26  C25  C24    69.16  30.0  2
 VEQ  Var_09    H24  C28  N26  C27    57.81  30.0  3
 VEQ  Var_10    H11  C27  N26  C25    58.16  30.0  3
 VEQ  Var_11    H29  C37  C35  N34   150.71  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
 VEQ  chir_01  C2  N7  C4  C1  positiv
 VEQ  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
 VEQ  plan-1  C11  0.020
 VEQ  plan-1  C31  0.020
 VEQ  plan-1  C33  0.020
 VEQ  plan-1  S32  0.020
 VEQ  plan-1  N34  0.020
 VEQ  plan-1  N38  0.020
 VEQ  plan-1  C39  0.020
 VEQ  plan-1  C40  0.020
 VEQ  plan-2  C21  0.020
 VEQ  plan-2  C22  0.020
 VEQ  plan-2  C24  0.020
 VEQ  plan-2  C30  0.020
 VEQ  plan-2  N20  0.020
 VEQ  plan-2  C23  0.020
 VEQ  plan-2  C25  0.020
 VEQ  plan-2  C29  0.020
 VEQ  plan-2  H9   0.020
 VEQ  plan-2  H14  0.020
 VEQ  plan-2  H21  0.020
 VEQ  plan-2  H27  0.020
 VEQ  plan-3  C33  0.020
 VEQ  plan-3  C35  0.020
 VEQ  plan-3  N34  0.020
 VEQ  plan-3  O36  0.020
 VEQ  plan-3  C37  0.020
 VEQ  plan-3  H28  0.020
 VEQ  plan-4  C21  0.020
 VEQ  plan-4  S17  0.020
 VEQ  plan-4  N20  0.020
 VEQ  plan-4  H20  0.020
 VEQ  plan-5  C2   0.020
 VEQ  plan-5  C8   0.020
 VEQ  plan-5  C9   0.020
 VEQ  plan-5  C10  0.020
 VEQ  plan-5  C11  0.020
 VEQ  plan-5  C12  0.020
 VEQ  plan-5  C13  0.020
 VEQ  plan-5  C14  0.020
 VEQ  plan-5  C15  0.020
 VEQ  plan-5  C31  0.020
 VEQ  plan-5  N7   0.020
 VEQ  plan-5  O16  0.020
 VEQ  plan-5  S17  0.020
 VEQ  plan-5  H7   0.020
 VEQ  plan-5  H8   0.020

