# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jul  8 01:15:38 2020
#   Inital geometry file: a 227 line input string
#   Ligand name: N-[([1,1'-biphenyl]-4-yl)sulfonyl]-N-({1-[3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-1H-1,2,3-triazol-4-yl}methyl)-D-valine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@@H](N(Cc1cn(nn1)[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)[S](=O)(=O)c3ccc(cc3)c4ccccc4)C(O)=O
#
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
 V24  V24  N-[([1,1'-biphenyl]-4-yl)sulfonyl]-N-({1-[3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-1H-1,2,3-triazol-4-yl}methyl)-D-valine  ligand  92  52  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_V24
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
 V24  C2   C  CR16   0  -0.308   -8.8169   2.7982  -0.1638
 V24  C4   C  CR16   0  -0.263  -11.1955   2.5883  -0.4615
 V24  C5   C  CR16   0  -0.240  -11.0069   1.3335  -1.0257
 V24  C6   C  CR16   0  -0.308   -9.7283   0.8127  -1.1579
 V24  C7   C  CR6    0   0.102   -7.2536   0.9856  -0.8725
 V24  C8   C  CR16   0  -0.304   -6.1754   1.8157  -1.1819
 V24  C9   C  CR16   0  -0.234   -4.8977   1.3018  -1.3270
 V24  C11  C  CR16   0  -0.192   -5.7413  -0.9060  -0.8454
 V24  C12  C  CR16   0  -0.311   -7.0131  -0.3805  -0.7090
 V24  O14  O  OS     0  -0.647   -3.1962  -2.0870  -1.8461
 V24  C17  C  CH1    0  -0.165   -2.3670  -2.0385   0.9664
 V24  C18  C  C      0   0.446   -3.8286  -2.3661   1.3975
 V24  C21  C  CH1    0  -0.234   -1.5404  -3.2089   0.4232
 V24  C22  C  CH3    0  -0.649   -0.2094  -2.7625  -0.1732
 V24  C24  C  CH2    0  -0.430   -2.0107   0.4338   0.7936
 V24  C25  C  CR5    0   0.176   -0.5333   0.5837   0.9036
 V24  O52  O  O      0  -0.481    3.1012   3.4847   2.7496
 V24  C50  C  C      0   0.529    2.9810   3.8339   1.5884
 V24  C51  C  CH3    0  -0.783    2.4363   5.1865   1.2087
 V24  N49  N  NH1    0  -0.644    3.3128   3.0420   0.5408
 V24  C35  C  CH1    0  -0.160    3.8153   1.7066   0.6728
 V24  C34  C  CH1    0   0.011    5.1978   1.5629   0.0354
 V24  O42  O  O2     0  -0.464    6.1259   2.3703   0.7379
 V24  C43  C  C      0   0.563    6.5236   3.5386   0.2122
 V24  O45  O  O      0  -0.434    6.1449   3.9540  -0.8503
 V24  C44  C  CH3    0  -0.774    7.4866   4.2295   1.1266
 V24  C33  C  CH1    0   0.012    5.6724   0.1180   0.1114
 V24  O41  O  O2     0  -0.475    6.8831   0.0053  -0.6209
 V24  C46  C  C      0   0.562    8.0508  -0.1314   0.0298
 V24  O48  O  O      0  -0.429    8.1420  -0.2052   1.2248
 V24  C47  C  CH3    0  -0.776    9.1891  -0.1886  -0.9405
 V24  C32  C  CH1    0  -0.036    4.6250  -0.7861  -0.5474
 V24  C36  C  CH2    0  -0.179    4.9832  -2.2481  -0.4089
 V24  O37  O  O2     0  -0.449    3.9897  -2.9862  -1.1134
 V24  C38  C  C      0   0.574    4.0688  -4.3130  -1.0827
 V24  O40  O  O      0  -0.454    4.9335  -4.9077  -0.4893
 V24  C39  C  CH3    0  -0.779    2.9866  -4.9620  -1.8915
 V24  O31  O  O2     0  -0.469    3.3875  -0.5958   0.1060
 V24  C30  C  CH1    0   0.257    2.8872   0.7012  -0.0165
 V24  N28  N  NR5    0  -0.309    1.5717   0.7062   0.5572
 V24  N27  N  N      0  -0.095    1.3959   0.5902   1.8654
 V24  N26  N  N      0  -0.297    0.1310   0.5183   2.0804
 V24  C29  C  CR15   0  -0.041    0.3961   0.7057  -0.0934
 V24  N16  N  N      0  -0.575   -2.3541  -0.8226   0.1336
 V24  C23  C  CH3    0  -0.665   -1.2678  -4.1888   1.5643
 V24  O20  O  O      0  -0.587   -4.3047  -3.4703   1.0799
 V24  O19  O  OC    -1  -0.592   -4.3982  -1.4526   2.0220
 V24  O15  O  OS     0  -0.662   -2.2934   0.2409  -2.1151
 V24  C10  C  CR6    0  -0.192   -4.6838  -0.0593  -1.1516
 V24  C1   C  CR6    0   0.089   -8.6148   1.5377  -0.7294
 V24  C3   C  CR16   0  -0.239  -10.0956   3.3182  -0.0302
 V24  H1   H  HCR6   0   0.258   -7.9713   3.3717   0.1954
 V24  H2   H  HCR6   0   0.260  -12.1931   2.9942  -0.3570
 V24  H3   H  HCR6   0   0.260  -11.8577   0.7591  -1.3688
 V24  H4   H  HCR6   0   0.257   -9.5965  -0.1584  -1.6188
 V24  H5   H  HCR6   0   0.265   -6.3329   2.8741  -1.3433
 V24  H6   H  HCR6   0   0.280   -4.0864   1.9657  -1.5938
 V24  H7   H  HCR6   0   0.278   -5.5849  -1.9666  -0.7061
 V24  H8   H  HCR6   0   0.264   -7.8267  -1.0476  -0.4550
 V24  H9   H  HCH1   0   0.243   -1.8493  -1.7096   1.8743
 V24  H10  H  HCH1   0   0.224   -2.1131  -3.7309  -0.3431
 V24  H11  H  HCH3   0   0.209    0.4109  -2.2535   0.5687
 V24  H12  H  HCH3   0   0.223    0.3524  -3.6303  -0.5248
 V24  H13  H  HCH3   0   0.222   -0.3294  -2.0870  -1.0192
 V24  H14  H  HCH2   0   0.284   -2.4643   0.4462   1.7841
 V24  H15  H  HCH2   0   0.282   -2.4355   1.2811   0.2555
 V24  H16  H  HCH3   0   0.252    2.5066   5.4048   0.1449
 V24  H17  H  HCH3   0   0.274    1.3860   5.2408   1.4969
 V24  H18  H  HCH3   0   0.270    2.9651   5.9616   1.7613
 V24  H19  H  HNH1   0   0.407    3.2084   3.4141  -0.3905
 V24  H20  H  HCH1   0   0.309    3.8783   1.4659   1.7354
 V24  H21  H  HCH1   0   0.277    5.1479   1.8631  -1.0165
 V24  H22  H  HCH3   0   0.276    8.3657   3.6078   1.2980
 V24  H23  H  HCH3   0   0.267    7.7983   5.1780   0.6996
 V24  H24  H  HCH3   0   0.277    7.0254   4.4086   2.0982
 V24  H25  H  HCH1   0   0.285    5.8141  -0.1818   1.1543
 V24  H26  H  HCH3   0   0.275    9.1951   0.6962  -1.5772
 V24  H27  H  HCH3   0   0.267   10.1347  -0.2554  -0.4109
 V24  H28  H  HCH3   0   0.280    9.0841  -1.0560  -1.5931
 V24  H29  H  HCH1   0   0.265    4.5388  -0.5226  -1.6128
 V24  H30  H  HCH2   0   0.258    5.9704  -2.4378  -0.8346
 V24  H31  H  HCH2   0   0.253    5.0027  -2.5324   0.6468
 V24  H32  H  HCH3   0   0.284    3.3810  -5.2008  -2.8811
 V24  H33  H  HCH3   0   0.271    2.6841  -5.8960  -1.4237
 V24  H34  H  HCH3   0   0.263    2.1187  -4.3208  -2.0226
 V24  H35  H  HCH1   0   0.270    2.7644   0.9786  -1.0721
 V24  H36  H  HCR5   0   0.318    0.3128   0.7687  -1.1646
 V24  H37  H  HCH3   0   0.232   -2.1867  -4.5583   2.0151
 V24  H38  H  HCH3   0   0.223   -0.7048  -5.0523   1.2051
 V24  H39  H  HCH3   0   0.206   -0.6701  -3.7162   2.3488
 V24  H41  H  HCR6   0   0.260  -10.2336   4.2932   0.4189
 V24  S13  S  S      0   1.377   -3.0527  -0.7327  -1.3382

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
 V24  O20  C18  deloc     1.244  0.020  1.244
 V24  C23  C21  single    1.529  0.020  1.529
 V24  C18  O19  deloc     1.245  0.020  1.245
 V24  C18  C17  single    1.559  0.020  1.559
 V24  C21  C17  single    1.532  0.020  1.532
 V24  C21  C22  single    1.525  0.020  1.525
 V24  C17  N16  single    1.474  0.020  1.474
 V24  C24  N16  single    1.460  0.020  1.460
 V24  C24  C25  single    1.489  0.020  1.489
 V24  N16  S13  single    1.632  0.020  1.632
 V24  C3   C2   aromatic  1.387  0.020  1.387
 V24  C3   C4   aromatic  1.389  0.020  1.389
 V24  N26  C25  aromatic  1.353  0.020  1.353
 V24  N26  N27  aromatic  1.285  0.020  1.285
 V24  C2   C1   aromatic  1.396  0.020  1.396
 V24  C4   C5   aromatic  1.389  0.020  1.389
 V24  C51  C50  single    1.507  0.020  1.507
 V24  C25  C29  aromatic  1.368  0.020  1.368
 V24  C8   C7   aromatic  1.396  0.020  1.396
 V24  C8   C9   aromatic  1.385  0.020  1.385
 V24  C1   C7   single    1.476  0.020  1.476
 V24  C1   C6   aromatic  1.396  0.020  1.396
 V24  C7   C12  aromatic  1.397  0.020  1.397
 V24  C9   C10  aromatic  1.389  0.020  1.389
 V24  C10  S13  single    1.774  0.020  1.774
 V24  C10  C11  aromatic  1.389  0.020  1.389
 V24  C12  C11  aromatic  1.383  0.020  1.383
 V24  C5   C6   aromatic  1.387  0.020  1.387
 V24  S13  O14  double    1.454  0.020  1.454
 V24  S13  O15  double    1.459  0.020  1.459
 V24  N27  N28  aromatic  1.325  0.020  1.325
 V24  C29  N28  aromatic  1.344  0.020  1.344
 V24  C50  N49  single    1.354  0.020  1.354
 V24  C50  O52  double    1.219  0.020  1.219
 V24  N28  C30  single    1.435  0.020  1.435
 V24  N49  C35  single    1.433  0.020  1.433
 V24  C35  C30  single    1.532  0.020  1.532
 V24  C35  C34  single    1.529  0.020  1.529
 V24  C30  O31  single    1.396  0.020  1.396
 V24  O31  C32  single    1.412  0.020  1.412
 V24  C34  O42  single    1.417  0.020  1.417
 V24  C34  C33  single    1.523  0.020  1.523
 V24  O42  C43  single    1.341  0.020  1.341
 V24  C43  C44  single    1.497  0.020  1.497
 V24  C43  O45  double    1.202  0.020  1.202
 V24  C32  C33  single    1.532  0.020  1.532
 V24  C32  C36  single    1.512  0.020  1.512
 V24  C33  O41  single    1.419  0.020  1.419
 V24  O37  C36  single    1.424  0.020  1.424
 V24  O37  C38  single    1.330  0.020  1.330
 V24  O41  C46  single    1.344  0.020  1.344
 V24  O40  C38  double    1.206  0.020  1.206
 V24  C38  C39  single    1.499  0.020  1.499
 V24  C46  O48  double    1.201  0.020  1.201
 V24  C46  C47  single    1.497  0.020  1.497
 V24  C2   H1   single    0.930  0.020  1.080
 V24  C4   H2   single    0.930  0.020  1.080
 V24  C5   H3   single    0.930  0.020  1.080
 V24  C6   H4   single    0.930  0.020  1.080
 V24  C8   H5   single    0.930  0.020  1.080
 V24  C9   H6   single    0.930  0.020  1.080
 V24  C11  H7   single    0.930  0.020  1.080
 V24  C12  H8   single    0.930  0.020  1.080
 V24  C17  H9   single    0.970  0.020  1.090
 V24  C21  H10  single    0.970  0.020  1.090
 V24  C22  H11  single    0.970  0.020  1.090
 V24  C22  H12  single    0.970  0.020  1.090
 V24  C22  H13  single    0.970  0.020  1.090
 V24  C24  H14  single    0.970  0.020  1.090
 V24  C24  H15  single    0.970  0.020  1.090
 V24  C51  H16  single    0.970  0.020  1.090
 V24  C51  H17  single    0.970  0.020  1.090
 V24  C51  H18  single    0.970  0.020  1.090
 V24  N49  H19  single    0.860  0.020  1.020
 V24  C35  H20  single    0.970  0.020  1.090
 V24  C34  H21  single    0.970  0.020  1.090
 V24  C44  H22  single    0.970  0.020  1.090
 V24  C44  H23  single    0.970  0.020  1.090
 V24  C44  H24  single    0.970  0.020  1.090
 V24  C33  H25  single    0.970  0.020  1.090
 V24  C47  H26  single    0.970  0.020  1.090
 V24  C47  H27  single    0.970  0.020  1.090
 V24  C47  H28  single    0.970  0.020  1.090
 V24  C32  H29  single    0.970  0.020  1.090
 V24  C36  H30  single    0.970  0.020  1.090
 V24  C36  H31  single    0.970  0.020  1.090
 V24  C39  H32  single    0.970  0.020  1.090
 V24  C39  H33  single    0.970  0.020  1.090
 V24  C39  H34  single    0.970  0.020  1.090
 V24  C30  H35  single    0.970  0.020  1.090
 V24  C29  H36  single    0.930  0.020  1.080
 V24  C23  H37  single    0.970  0.020  1.090
 V24  C23  H38  single    0.970  0.020  1.090
 V24  C23  H39  single    0.970  0.020  1.090
 V24  C3   H41  single    0.930  0.020  1.080

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
 V24  H1   C2   C3   119.30  3.000
 V24  H1   C2   C1   119.96  3.000
 V24  C3   C2   C1   120.73  3.000
 V24  H2   C4   C3   120.20  3.000
 V24  H2   C4   C5   120.22  3.000
 V24  C3   C4   C5   119.57  3.000
 V24  H3   C5   C6   119.68  3.000
 V24  H3   C5   C4   120.10  3.000
 V24  C6   C5   C4   120.21  3.000
 V24  H4   C6   C1   119.95  3.000
 V24  H4   C6   C5   119.31  3.000
 V24  C1   C6   C5   120.73  3.000
 V24  C1   C7   C12  120.89  3.000
 V24  C12  C7   C8   118.34  3.000
 V24  C1   C7   C8   120.77  3.000
 V24  H5   C8   C9   118.79  3.000
 V24  H5   C8   C7   120.15  3.000
 V24  C9   C8   C7   121.03  3.000
 V24  H6   C9   C10  121.13  3.000
 V24  H6   C9   C8   119.35  3.000
 V24  C10  C9   C8   119.51  3.000
 V24  H7   C11  C10  121.09  3.000
 V24  H7   C11  C12  119.55  3.000
 V24  C10  C11  C12  119.36  3.000
 V24  H8   C12  C11  118.70  3.000
 V24  H8   C12  C7   120.05  3.000
 V24  C11  C12  C7   121.24  3.000
 V24  H9   C17  N16  102.50  3.000
 V24  H9   C17  C21  105.55  3.000
 V24  N16  C17  C21  115.16  3.000
 V24  H9   C17  C18  106.08  3.000
 V24  N16  C17  C18  109.75  3.000
 V24  C21  C17  C18  116.32  3.000
 V24  O19  C18  O20  127.20  3.000
 V24  O19  C18  C17  114.44  3.000
 V24  O20  C18  C17  118.36  3.000
 V24  H10  C21  C23  108.15  3.000
 V24  H10  C21  C22  108.89  3.000
 V24  C23  C21  C22  108.90  3.000
 V24  H10  C21  C17  109.37  3.000
 V24  C22  C21  C17  112.69  3.000
 V24  C23  C21  C17  108.74  3.000
 V24  H13  C22  H12  107.43  3.000
 V24  H13  C22  H11  107.51  3.000
 V24  H12  C22  H11  107.26  3.000
 V24  H13  C22  C21  112.90  3.000
 V24  H12  C22  C21  110.02  3.000
 V24  H11  C22  C21  111.48  3.000
 V24  H15  C24  H14  106.13  3.000
 V24  H15  C24  N16  110.74  3.000
 V24  H14  C24  N16  108.84  3.000
 V24  H15  C24  C25  110.17  3.000
 V24  H14  C24  C25  110.17  3.000
 V24  N16  C24  C25  110.69  3.000
 V24  C29  C25  N26  107.73  3.000
 V24  C29  C25  C24  128.98  3.000
 V24  N26  C25  C24  123.13  3.000
 V24  N49  C50  C51  114.74  3.000
 V24  N49  C50  O52  123.04  3.000
 V24  C51  C50  O52  122.21  3.000
 V24  H18  C51  H17  107.34  3.000
 V24  H18  C51  H16  108.78  3.000
 V24  H17  C51  H16  108.09  3.000
 V24  H18  C51  C50  109.61  3.000
 V24  H17  C51  C50  109.04  3.000
 V24  H16  C51  C50  113.77  3.000
 V24  H19  N49  C35  117.73  3.000
 V24  H19  N49  C50  118.24  3.000
 V24  C35  N49  C50  124.02  3.000
 V24  H20  C35  C30  109.16  3.000
 V24  H20  C35  C34  109.44  3.000
 V24  C30  C35  C34  107.37  3.000
 V24  H20  C35  N49  108.39  3.000
 V24  C34  C35  N49  111.49  3.000
 V24  C30  C35  N49  110.96  3.000
 V24  H21  C34  C33  108.80  3.000
 V24  H21  C34  O42  110.48  3.000
 V24  C33  C34  O42  108.17  3.000
 V24  H21  C34  C35  109.48  3.000
 V24  C33  C34  C35  110.50  3.000
 V24  O42  C34  C35  109.40  3.000
 V24  C43  O42  C34  119.75  3.000
 V24  C44  C43  O45  125.67  3.000
 V24  O45  C43  O42  123.64  3.000
 V24  C44  C43  O42  110.69  3.000
 V24  H24  C44  H23  109.17  3.000
 V24  H24  C44  H22  107.13  3.000
 V24  H23  C44  H22  109.17  3.000
 V24  H24  C44  C43  110.37  3.000
 V24  H23  C44  C43  110.34  3.000
 V24  H22  C44  C43  110.58  3.000
 V24  H25  C33  C32  109.67  3.000
 V24  H25  C33  O41  111.07  3.000
 V24  C32  C33  O41  108.32  3.000
 V24  H25  C33  C34  110.35  3.000
 V24  O41  C33  C34  108.39  3.000
 V24  C32  C33  C34  108.99  3.000
 V24  C46  O41  C33  119.96  3.000
 V24  C47  C46  O48  125.80  3.000
 V24  C47  C46  O41  110.53  3.000
 V24  O48  C46  O41  123.66  3.000
 V24  H28  C47  H27  109.07  3.000
 V24  H28  C47  H26  107.26  3.000
 V24  H27  C47  H26  109.27  3.000
 V24  H28  C47  C46  110.18  3.000
 V24  H27  C47  C46  110.39  3.000
 V24  H26  C47  C46  110.60  3.000
 V24  H29  C32  O31  110.30  3.000
 V24  H29  C32  C36  109.80  3.000
 V24  O31  C32  C36  107.19  3.000
 V24  H29  C32  C33  109.17  3.000
 V24  C36  C32  C33  111.67  3.000
 V24  O31  C32  C33  108.69  3.000
 V24  H31  C36  H30  108.37  3.000
 V24  H31  C36  O37  110.81  3.000
 V24  H30  C36  O37  110.36  3.000
 V24  H31  C36  C32  110.13  3.000
 V24  H30  C36  C32  110.28  3.000
 V24  O37  C36  C32  106.89  3.000
 V24  C38  O37  C36  117.66  3.000
 V24  C39  C38  O40  124.74  3.000
 V24  C39  C38  O37  112.13  3.000
 V24  O40  C38  O37  123.12  3.000
 V24  H34  C39  H33  109.66  3.000
 V24  H34  C39  H32  107.95  3.000
 V24  H33  C39  H32  107.61  3.000
 V24  H34  C39  C38  112.71  3.000
 V24  H33  C39  C38  109.91  3.000
 V24  H32  C39  C38  108.85  3.000
 V24  C30  O31  C32  113.50  3.000
 V24  H35  C30  N28  106.30  3.000
 V24  H35  C30  O31  111.05  3.000
 V24  N28  C30  O31  107.27  3.000
 V24  H35  C30  C35  109.53  3.000
 V24  O31  C30  C35  110.69  3.000
 V24  N28  C30  C35  111.91  3.000
 V24  C29  N28  N27  111.22  3.000
 V24  C29  N28  C30  127.48  3.000
 V24  N27  N28  C30  121.06  3.000
 V24  N26  N27  N28  107.49  3.000
 V24  N27  N26  C25  109.58  3.000
 V24  H36  C29  N28  123.34  3.000
 V24  H36  C29  C25  132.67  3.000
 V24  N28  C29  C25  103.97  3.000
 V24  S13  N16  C24  117.45  3.000
 V24  S13  N16  C17  123.46  3.000
 V24  C24  N16  C17  117.16  3.000
 V24  H39  C23  H38  107.22  3.000
 V24  H39  C23  H37  108.12  3.000
 V24  H38  C23  H37  107.65  3.000
 V24  H39  C23  C21  110.85  3.000
 V24  H38  C23  C21  110.70  3.000
 V24  H37  C23  C21  112.11  3.000
 V24  S13  C10  C11  119.45  3.000
 V24  C11  C10  C9   120.53  3.000
 V24  S13  C10  C9   120.01  3.000
 V24  C7   C1   C6   120.77  3.000
 V24  C6   C1   C2   118.53  3.000
 V24  C7   C1   C2   120.70  3.000
 V24  H41  C3   C4   120.09  3.000
 V24  H41  C3   C2   119.69  3.000
 V24  C4   C3   C2   120.22  3.000
 V24  C10  S13  O15  106.33  3.000
 V24  O15  S13  N16  107.12  3.000
 V24  C10  S13  N16  108.64  3.000
 V24  O15  S13  O14  119.15  3.000
 V24  C10  S13  O14  107.43  3.000
 V24  N16  S13  O14  107.83  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
 V24  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 V24  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 V24  CONST_05  C1   C2   C3   C4      0.00   0.0  0
 V24  CONST_06  C1   C6   C5   C4      0.00   0.0  0
 V24  CONST_07  C7   C1   C6   C5    180.00   0.0  0
 V24  CONST_08  C3   C2   C1   C6      0.00   0.0  0
 V24  CONST_11  C3   C4   C5   C6      0.00   0.0  0
 V24  CONST_12  C10  C9   C8   C7      0.00   0.0  0
 V24  CONST_13  C3   C2   C1   C7    180.00   0.0  0
 V24  CONST_14  C10  C11  C12  C7      0.00   0.0  0
 V24  CONST_15  C11  C12  C7   C8      0.00   0.0  0
 V24  CONST_16  C11  C10  C9   C8      0.00   0.0  0
 V24  CONST_17  C1   C7   C8   C9    180.00   0.0  0
 V24  CONST_18  C12  C7   C8   C9      0.00   0.0  0
 V24  CONST_19  C12  C11  C10  C9      0.00   0.0  0
 V24  CONST_20  C1   C7   C12  C11   180.00   0.0  0
 V24  CONST_21  N28  N27  N26  C25     0.00   0.0  0
 V24  CONST_22  N27  N28  C29  C25     0.00   0.0  0
 V24  CONST_23  N26  C25  C29  N28     0.00   0.0  0
 V24  CONST_24  C29  C25  N26  N27     0.00   0.0  0
 V24  CONST_25  C29  N28  N27  N26     0.00   0.0  0
 V24  CONST_26  C30  N28  C29  C25   180.00   0.0  0
 V24  CONST_27  N26  N27  N28  C30   180.00   0.0  0
 V24  CONST_28  S13  C10  C9   C8    180.00   0.0  0
 V24  CONST_29  S13  C10  C11  C12   180.00   0.0  0
 V24  CONST_30  N27  N26  C25  C24   180.00   0.0  0
 V24  CONST_31  N28  C29  C25  C24   180.00   0.0  0
 V24  CONST_32  H2   C4   C3   C2    180.00   0.0  0
 V24  CONST_33  H4   C6   C1   C2    180.00   0.0  0
 V24  CONST_34  H1   C2   C3   C4    180.00   0.0  0
 V24  CONST_35  H41  C3   C4   C5    180.00   0.0  0
 V24  CONST_36  H6   C9   C8   C7    180.00   0.0  0
 V24  CONST_37  H7   C11  C12  C7    180.00   0.0  0
 V24  CONST_38  H8   C12  C7   C8    180.00   0.0  0
 V24  CONST_39  H5   C8   C7   C12   180.00   0.0  0
 V24  CONST_40  H36  C29  N28  C30     0.00   0.0  0
 V24  CONST_41  H3   C5   C6   C1    180.00   0.0  0
 V24  CONST_42  C35  N49  C50  O52     0.00   0.0  0
 V24  CONST_43  C35  N49  C50  C51   180.00   0.0  0
 V24  CONST_44  H19  N49  C50  O52   180.00   0.0  0
 V24  Var_01    N16  S13  C10  C9     95.17  30.0  2
 V24  Var_02    N16  C24  C25  N26  -110.47  30.0  2
 V24  Var_03    C25  C24  N16  C17    82.32  30.0  2
 V24  Var_04    C10  S13  N16  C17    95.04  30.0  3
 V24  Var_05    C44  C43  O42  C34   179.28  30.0  3
 V24  Var_06    O48  C46  O41  C33     2.25  30.0  3
 V24  Var_07    O40  C38  O37  C36     0.13  30.0  3
 V24  Var_08    H37  C23  C21  C17    58.08  30.0  3
 V24  Var_09    H11  C22  C21  C17    59.83  30.0  3
 V24  Var_10    H16  C51  C50  O52   172.58  30.0  3
 V24  Var_11    H22  C44  C43  O42    59.58  30.0  3
 V24  Var_12    H26  C47  C46  O41    56.48  30.0  3
 V24  Var_13    H32  C39  C38  O37    96.36  30.0  3
 V24  Var_14    H30  C36  O37  C38    62.79  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
 V24  chir_01  C17  C18  C21  N16  negativ
 V24  chir_02  C35  N49  C30  C34  negativ
 V24  chir_03  C34  O42  C33  C35  negativ
 V24  chir_04  C33  O41  C32  C34  positiv
 V24  chir_05  C32  O31  C33  C36  negativ
 V24  chir_06  C30  O31  N28  C35  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
 V24  plan-1  C24  0.020
 V24  plan-1  C25  0.020
 V24  plan-1  C30  0.020
 V24  plan-1  N28  0.020
 V24  plan-1  N27  0.020
 V24  plan-1  N26  0.020
 V24  plan-1  C29  0.020
 V24  plan-1  H36  0.020
 V24  plan-2  O37  0.020
 V24  plan-2  C38  0.020
 V24  plan-2  O40  0.020
 V24  plan-2  C39  0.020
 V24  plan-3  O41  0.020
 V24  plan-3  C46  0.020
 V24  plan-3  O48  0.020
 V24  plan-3  C47  0.020
 V24  plan-4  C7   0.020
 V24  plan-4  C8   0.020
 V24  plan-4  C9   0.020
 V24  plan-4  C11  0.020
 V24  plan-4  C12  0.020
 V24  plan-4  C10  0.020
 V24  plan-4  C1   0.020
 V24  plan-4  H5   0.020
 V24  plan-4  H6   0.020
 V24  plan-4  H7   0.020
 V24  plan-4  H8   0.020
 V24  plan-4  S13  0.020
 V24  plan-5  C2   0.020
 V24  plan-5  C4   0.020
 V24  plan-5  C5   0.020
 V24  plan-5  C6   0.020
 V24  plan-5  C7   0.020
 V24  plan-5  C1   0.020
 V24  plan-5  C3   0.020
 V24  plan-5  H1   0.020
 V24  plan-5  H2   0.020
 V24  plan-5  H3   0.020
 V24  plan-5  H4   0.020
 V24  plan-5  H41  0.020
 V24  plan-6  O52  0.020
 V24  plan-6  C50  0.020
 V24  plan-6  C51  0.020
 V24  plan-6  N49  0.020
 V24  plan-6  C35  0.020
 V24  plan-6  H19  0.020
 V24  plan-7  C17  0.020
 V24  plan-7  C18  0.020
 V24  plan-7  O20  0.020
 V24  plan-7  O19  0.020
 V24  plan-8  O42  0.020
 V24  plan-8  C43  0.020
 V24  plan-8  O45  0.020
 V24  plan-8  C44  0.020

