Conformational analysis of CHPSAR

POXTRD is a model from the article
O. Gutten, D. Bím, J. Řezáč, L. Rulíšek, "Macrocycle Conformational Sampling by DFTD3/COSMO-RS Methodology",
J. Chem. Inf. Model., 2018, 58 (1), pp 48–60

Conformers generator: scan from Tinker (MMFF94 force field).
4793 conformers were found in energy window 20 kcal/mol.

Geometry optimization by DFT/PBE/L1 (PRIRODA program, basis like cc-pCVTZ)
in gas phase without D3 and thermochemical corrections
for the first 100 Tinker conformers (6.73 kcal/mol MMFF94-energy window).

82 unique DFT-conformers remained after elimination of redundant structures by conformers script.

On figure(s) below click on the level title to download xyz file ==>
Click on energy level to view 3D structure in browser (run JSmol) ==>

0.00 0.00 0.04 0.04 0.72 0.72 0.84 0.84 0.91 0.91 0.93 0.93 1.53 1.53 1.58 1.58 1.63 1.63 1.67 1.67 1.78 1.78 2.00 2.00 2.13 2.13 2.16 2.16 2.25 2.25 2.37 2.37 2.40 2.40 2.56 2.56 2.57 2.57 2.61 2.61 2.64 2.64 2.65 2.65 2.70 2.70 2.74 2.74 2.75 2.75 2.82 2.82 2.85 2.85 2.90 2.90 2.93 2.93 3.10 3.10 3.10 3.10 3.12 3.12 3.20 3.20 3.25 3.25 3.27 3.27 3.29 3.29 3.31 3.31 3.33 3.33 3.36 3.36 3.37 3.37 3.42 3.42 3.46 3.46 3.48 3.48 3.50 3.50 3.51 3.51 3.60 3.60 3.67 3.67 3.67 3.67 3.67 3.67 3.68 3.68 3.68 3.68 3.73 3.73 3.82 3.82 3.83 3.83 3.89 3.89 3.94 3.94 3.97 3.97 3.99 3.99 4.08 4.08 4.17 4.17 4.18 4.18 4.36 4.36 4.42 4.42 4.49 4.49 4.54 4.54 4.71 4.71 4.76 4.76 4.79 4.79 4.88 4.88 4.97 4.97 5.19 5.19 5.25 5.25 5.26 5.26 5.54 5.54 5.72 5.72 5.94 5.94 6.00 6.00 6.33 6.33 6.36 6.36 6.43 6.43 6.68 6.68 6.95 6.95

May 07 2018