Table 1 Optimal puckering coordinates, partition coefficients and residual errors found for compounds 1 and 2 using this Matlab GUI (ML), PSEUROT (PS) and literature data (LHK) [32].

ML

PS

LHK

ML

PS

LHK

P _N

3.9

3.6

13

1.8

0.1

9

ν _N

41.7

42.6

45

42.3

44.0

45

P _S

184.3

182.5

177

184.2

182.5

177

ν _S

41.9

41.0

43

42.4

40.9

44

%N_285K

29

29

25

36

36

33

%N_300K

31

31

-

37

37

-

%N_313K

32

32

-

38

38

-

%N_333K

35

35

-

39

39

-

%N_353K

37

37

33

40

40

37

ΔJ _max

0.14

0.18

0.21

0.18

0.21

0.29

ΔJ _rms

0.055

0.060

0.14

0.075

0.083

0.12