Conformers of K1-395



Conformers generators: scan from Tinker (MMFF94 force field) and
SIMAN from xtb (GFN2-xTB) [C. Bannwarth, S. Ehlert, S. Grimme, to be published; S. Grimme, C. Bannwarth, P. Shushkov,JCTC, 13 (2017) 1989-2009].

Geometry optimization: GFN2-xTB in gas phase.

Elimination of redundant structures: conformers script.

219 conformers were found by Tinker MMFF94 (energy window 20 kcal/mol), 195 after optimization by GFN2-xTB.
60 conformers were found by SIMAN.
The combined set has contained 218 unique conformers.

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 0.11 0.11 0.18 0.18 0.21 0.21 0.60 0.60 0.63 0.63 0.66 0.66 0.73 0.73 0.89 0.89 0.99 0.99 1.04 1.04 1.12 1.12 1.16 1.16 1.24 1.24 1.34 1.34 1.38 1.38 1.44 1.44 1.45 1.45 1.45 1.45 1.62 1.62 1.62 1.62 1.75 1.75 1.75 1.75 1.76 1.76 1.82 1.82 1.84 1.84 1.85 1.85 2.05 2.05 2.06 2.06 2.14 2.14 2.22 2.22 2.23 2.23 2.32 2.32 2.33 2.33 2.36 2.36 2.39 2.39 2.39 2.39 2.39 2.39 2.42 2.42 2.46 2.46 2.46 2.46 2.46 2.46 2.50 2.50 2.58 2.58 2.60 2.60 2.68 2.68 2.69 2.69 2.69 2.69 2.69 2.69 2.72 2.72 2.83 2.83 2.84 2.84 2.85 2.85 2.85 2.85 2.87 2.87 2.92 2.92 2.93 2.93 2.94 2.94 2.98 2.98 2.99 2.99 3.01 3.01 3.05 3.05 3.08 3.08 3.09 3.09 3.22 3.22 3.29 3.29 3.35 3.35 3.37 3.37 3.46 3.46 3.49 3.49 3.51 3.51 3.52 3.52 3.54 3.54 3.72 3.72 3.77 3.77 3.79 3.79 3.83 3.83 3.84 3.84 3.86 3.86 3.88 3.88 3.90 3.90 3.91 3.91 3.97 3.97 3.98 3.98 4.00 4.00 4.08 4.08 4.09 4.09 4.11 4.11 4.12 4.12 4.14 4.14 4.19 4.19 4.21 4.21 4.24 4.24 4.30 4.30 4.30 4.30 4.35 4.35 4.37 4.37 4.42 4.42 4.43 4.43 4.46 4.46 4.50 4.50 4.51 4.51 4.51 4.51 4.57 4.57 4.60 4.60 4.63 4.63 4.66 4.66 4.69 4.69 4.69 4.69 4.74 4.74 4.77 4.77 4.78 4.78 4.80 4.80 4.81 4.81 4.83 4.83 4.84 4.84 4.85 4.85 4.91 4.91 4.99 4.99 4.99 4.99 5.06 5.06 5.08 5.08 5.11 5.11 5.13 5.13 5.24 5.24 5.25 5.25 5.32 5.32 5.38 5.38 5.46 5.46 5.48 5.48 5.51 5.51 5.53 5.53 5.53 5.53 5.56 5.56 5.56 5.56 5.59 5.59 5.63 5.63 5.69 5.69 5.74 5.74 5.76 5.76 5.79 5.79 5.86 5.86 5.87 5.87 5.91 5.91 5.98 5.98 6.05 6.05 6.06 6.06 6.08 6.08 6.20 6.20 6.37 6.37 6.39 6.39 6.45 6.45 6.51 6.51 6.52 6.52 6.59 6.59 6.60 6.60 6.61 6.61 6.63 6.63 6.64 6.64 6.75 6.75 6.83 6.83 6.85 6.85 6.85 6.85 7.08 7.08 7.28 7.28 7.38 7.38 7.39 7.39 7.64 7.64 7.66 7.66 7.74 7.74 7.86 7.86 7.87 7.87 7.88 7.88 8.02 8.02 8.09 8.09 8.12 8.12 8.17 8.17 8.23 8.23 8.24 8.24 8.36 8.36 8.50 8.50 8.57 8.57 8.59 8.59 8.62 8.62 8.67 8.67 8.68 8.68 8.76 8.76 8.81 8.81 8.97 8.97 8.98 8.98 8.99 8.99 9.01 9.01 9.07 9.07 9.09 9.09 9.14 9.14 9.14 9.14 9.27 9.27 9.43 9.43 9.44 9.44 9.46 9.46 9.52 9.52 9.53 9.53 9.57 9.57 9.60 9.60 9.64 9.64 9.70 9.70 10.09 10.09 10.10 10.10 10.13 10.13 10.15 10.15 10.24 10.24 10.32 10.32 10.39 10.39 10.59 10.59 10.62 10.62 11.08 11.08 11.10 11.10 11.25 11.25

30 Aug 2018