1

2

3

4

5

6

7

ΔE/

kcal/mol

−31, 122, −180 58, 178, 180

−31, 123, 180 60, −83, −180

−30, 113, −180 −72, 172, −180

−150, −178, 180 60, −180, −180

−28, 120, 180 48, −87, 180

−32, 125, 180 54, −85, 180

-

0.0

−31, 122, −180 58, 178, 180

−31, 123, 180 62, −83, 180

−30, 113, −180 52, −87, −180

−150, −178, 180 62, −173, −180

−28, 120, 180 −170, 95, −180

−32, 125, 180 54, −85, 180

-

3.0

−31, 122, −180 61, 177, 180

−31, 123, 180 61, 63, 180

−30, 113, −180 52, −87, −180

−150, −178, 180 60, −180, −180

−28, 120, 180 46, −87, 180

−32, 125, 180 55, −85, 180

-

4.0

−31, 122, −180 56, 176, 180

−31, 123, 180 57, −85, −180

−30, 113, −180 52, −87, −180

−150, −178, 180 60, 78, −180

−28, 120, 180 48, −87, 180

−32, 125, 180 57, −83, −180

-

4.5

−31, 122, −180 56, 176, 180

−31, 123, 180 64, −83, −180

−30, 113, −180 −64, 178, −180

−170, −178, 180 60, 172, 180

−28, 120, 180 48, −87, 180

−152, 125, 180 −70, −67, −180

-

4.7

−42, 132, 180 60, −90, −180

−25, 120, 180 60, 180, 180

−37, 127, 180 60, −90, 180

−30, 115, −180 60, −90, −180

−152, 155, 180 60, −180, −180

−35, 125, −180 60, −90, 180

−05, 97, 180 150, −160, −180

0.0

−42, 137, −180 60, −85, −180

−28, 123, 180 55, 167, −180

−20, 115, 180 57, −77, 150

−61, 138, 180 50, −87, −180

−53, 154, 180 50, 175, 141

−33, 128, −180 53, −87, −180

−09, 103, −180 −155, −72, −150

2.9

−42, 139, −180 60, 85, 180

−30, 123, 180 55, 167, 180

−20, 112, −180 57, −77, 150

−65, 143, −180 50, −87, 180

−53, 152, −180 50, 175, −150

−33, 126, 180 53, −87, 50

−175, 110, −180   −155, −72, −150

5.5