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. Author manuscript; available in PMC: 2021 Apr 14.
Published in final edited form as: Anal Chem. 2020 Jul 15;92(15):10412–10419. doi: 10.1021/acs.analchem.0c00768

Table 2.

Relative energies, Boltzmann factor and Equilibrium mole fraction of all structurally distinct conformations of O-succinyl-L-homoserine.

Conf. No. Relative energy (kcal) Boltzmann factor Eq. mole fraction (%)
1 1.98 0.035 1.90
2 2.25 0.022 1.21
3 2.88 0.008 0.41
4 3.15 0.005 0.26
5 3.23 0.004 0.23
6 4.93 0.000 0.01
7 4.80 0.000 0.02
8 0.00 1.000 53.84
9 1.21 0.129 6.93
10 2.48 0.015 0.82
11 1.05 0.169 9.08
12 1.93 0.039 2.08
13 3.15 0.005 0.26
14 1.63 0.064 3.45
15 1.22 0.126 6.80
16 3.82 0.002 0.08
17 3.10 0.005 0.29
18 3.31 0.004 0.20
19 2.69 0.011 0.57
20 3.91 0.001 0.07
21 2.14 0.027 1.45
22 1.03 0.175 9.41
23 3.27 0.004 0.21
24 3.69 0.002 0.11
25 3.04 0.006 0.32