Donor NBO (i)

Acceptor NBO (j)

E⁽²⁾ kcal/mol

E(j) - E (i) (a.u.)

F (i, j) a.u.

BD(1) C1-C2

BD*(1) C1-C12

1.69

1.25

0.041

BD(1) C1-C2

BD*(1) C7-C8

1.13

1.28

0.034

BD(1) C1-C2

BD*(1) C13-N18

2.48

1.13

0.041

BD(1) C1-C12

BD*(1) C1-C2

2.28

1.25

0.048

BD(1) C1-C12

BD*(1) C17-N18

2.42

1.09

0.046

BD(1) C1-N18

BD*(1) C11-C12

1.58

1.27

0.040

BD(1) C1-N18

BD*(1) C13-C14

2.06

1.26

0.046

BD(1) C2-C7

BD*(1) C3-C8

2.63

0.74

0.041

BD(1) C3-C4

BD*(1) C7-C8

1.30

1.28

0.036

BD(1) C3-C4

BD*(1) C9-C10

1.43

1.26

0.038

BD(1) C3-C8

BD*(1) C3-C4

0.78

1.23

0.028

BD(1) C4-C9

BD*(1) C9-C10

1.08

1.24

0.033

BD(1) C5-C6

BD*(1) C9-C10

1.50

1.25

0.039

BD(1) C5-C6

BD*(1) C11-C12

1.31

1.27

0.036

BD(1) C5-C10

BD*(1) C9-C10

2.22

0.77

0.039

BD(1) C6-C11

BD*(1) C11-C12

1.18

1.24

0.034

BD(1) C7-C8

BD*(1) C3-C4

1.56

1.25

0.040

BD(1) C9-C10

BD*(1) C5-C6

1.47

1.24

0.038

BD(1) C11-C12

BD*(1) C5-C6

1.55

1.23

0.039

BD(1) C13-C14

BD*(1) C14-C15

3.81

1.29

0.063

BD(1) C13-C14

BD*(1) C14-C19

2.11

1.14

0.044

BD(1) C13-N18

BD*(1) C17-N18

2.55

1.24

0.050

BD(1) C13-H20

BD*(1) C13-C14

2.07

1.09

0.042

BD(1) C13-H20

BD*(1) C14-C15

3.51

1.10

0.055

BD(1) C13-H20

BD*(1) C17-N18

3.29

0.94

0.050

BD(1) C14-C15

BD*(1) C13-C14

3.41

1.27

0.059

BD(1) C14-C15

BD*(1) C13-H20

1.45

1.19

0.037

BD(1) C14-C15

BD*(1) C14-C19

2.47

1.13

0.047

BD(1) C14-C15

BD*(1) C15-C16

2.82

1.28

0.054

BD(1) C14-C19

BD*(1) C13-C14

2.54

1.19

0.049

BD(1) C14-C19

BD*(1) C13-N18

2.89

1.04

0.049

BD(1) C14-C19

BD*(1) C14-C15

2.54

1.19

0.049

BD(1) C15-C16

BD*(1) C14-C15

3.13

1.28

0.056

BD(1) C15-C16

BD*(1) C14-C19

3.03

1.13

0.052

BD(1) C15-C16

BD*(1) C16-C17

2.40

1.27

0.049

BD(1) C15-H21

BD*(1) C13-C14

3.29

1.09

0.053

BD(1) C15-H21

BD*(1) C16-C17

2.91

1.09

0.050

BD(1) C16-C17

BD*(1) C1-N18

2.51

1.01

0.046

BD(1) C16-C17

BD*(1) C15-C16

2.79

1.29

0.054

BD(1) C16-H22

BD*(1) C14-C15

2.92

1.09

0.050

BD(1) C16-H22

BD*(1) C17-N18

4.36

0.94

0.057

BD(1) C17-N18

BD*(1) C13-N18

2.80

1.26

0.053

BD(1) C17-H23

BD*(1) C13-N18

3.30

0.95

0.050