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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