Skip to main content
SpringerLink
Account

Table 1 Common physico-chemical properties of observable heteroassociates of the m1Cyt · m1Thy

From: Can Nucleobase Pairs Offer a Possibility of a Direct 3D Self-assembly?

Complex

ΔG 0, kcal/mol

μ, D

H-bond AH…B/vdW cont. A…B

ρ, a.u.

Δρ, a.u.

100ε

d AB, Å

d HB, Å

ΔdAH, Å

∠AHB, deg

EHB, kcal/mol

1

0.00

5.22

N3…С4

0.007

0.024

37.6

3.197

–

–

–

1.19

N4 H…O4

0.021

0.078

7.6

2.997

1.991

0.010

169.3

3.87

O2…N1

0.005

0.018

68.2

3.329

–

–

–

1.05

C1H…O2

0.007

0.024

14.0

3.410

2.597

0.000

130.6

1.33

2

0.08

5.58

C1H…N3

0.011

0.033

11.1

3.340

2.488

−0.002

134.1

1.81

N4H…O2

0.021

0.080

7.4

2.983

1.987

0.010

166.3

3.79

O2…C6

0.002

0.008

101.0

3.716

–

–

–

0.34

3

0.17

5.65

N3…N1

0.006

0.020

110.8

3.314

–

–

–

1.16

C1H…O2

0.008

0.023

8.7

3.554

2.584

−0.002

147.8

1.40

N4H…O2

0.021

0.080

7.0

2.985

1.986

0.010

166.1

3.78

C1H…N3

0.007

0.025

41.9

3.276

2.762

−0.002

108.5

1.30

4

0.82

2.91

N3H…N3

0.029

0.080

6.5

2.991

1.965

0.024

170.1

6.52

N4H…O4

0.031

0.107

3.6

2.877

1.855

0.016

174.4

5.28

O2…O2

0.002

0.008

23.1

3.714

–

–

–

0.33

5

1.23

2.06

N3H…N4

0.039

0.095

6.4

2.875

1.835

0.032

173.1

7.67

N3H…O2

0.028

0.101

4.2

2.902

1.879

0.017

172.7

5.25

6

1.36

4.96

N3H…N3

0.029

0.079

6.4

2.995

1.969

0.023

169.9

6.40

N4H…O2

0.028

0.101

4.0

2.901

1.883

0.014

173.2

4.85

O2…O4

0.002

0.007

39.0

3.773

–

–

–

0.29

7

1.64

1.26

N3H…N4

0.040

0.096

6.4

2.865

1.823

0.033

173.6

7.86

N3H…O4

0.030

0.103

3.5

2.889

1.863

0.019

173.2

5.61

8

1.95

5.06

C1H…N3

0.014

0.043

4.6

3.411

2.332

−0.001

169.5

2.28

N4H…O2

0.022

0.089

6.5

2.962

1.948

0.010

174.2

3.70

9

2.22

13.05

C6H…O2

0.013

0.043

2.1

3.335

2.284

0.001

162.6

2.43

C5-1H1..N3

0.004

0.012

0.2

4.047

2.978

0.000

166.2

0.66

C1H…O2

0.008

0.030

15.5

3.488

2.449

−0.004

159.4

1.59

10

2.27

13.57

C1H…O2

0.005

0.017

173.4

3.798

2.814

−0.004

150.3

0.93

C1H…N3

0.006

0.017

5.9

3.791

2.745

−0.004

161.1

0.95

C6H…O2

0.014

0.051

1.4

3.294

2.211

0.001

175.5

2.65

  1. ΔG 0 relative Gibbs free energy (T = 298,15 K; P = 1 atm), μ dipole moment, AH…B/A…B atoms participating in H-bond and/or in van der Waals contacts, ρ electron density, Δρ Laplacian of electron density, ε ellipticity in bond critical points of (3,-1) type, E HB H-bond energy, d AB , d HB , AHB distances and angle between atoms of H-bond/van der Waals contact, Δd AH elongation of AH group in H-bond
Back to article page

Search

Navigation