Table 2 Geometry of complexes 1 and 2 (X and degree)
Bond Lengths | ||||
1a | 1b | 2a | 2b | |
N1-H1′ | 1.874 | — | 1.905 | — |
H1-O1′ | — | 1.601 | — | 1.579 |
H2-O2′ | — | 2.000 | — | 1.924 |
N1C1 | 1.467 | 1.488 | 1.465 | 1.481 |
C1C2 | 1.525 | 1.524 | 1.524 | 1.524 |
C2C3 | 1.531 | 1.533 | 1.530 | 1.531 |
C3C4 | 1.533 | 1.532 | 1.533 | 1.529 |
C4C5 | 1.537 | 1.533 | 1.537 | 1.530 |
C5C6 | 1.516 | 1.520 | 1.516 | 1.506 |
C5N2 | 1.455 | 1.455 | 1.455 | 1.454 |
C6O1 | 1.186 | 1.187 | 1.191 | 1.158 |
C5H5 | 1.088 | 1.094 | 1.088 | 1.091 |
H1′O1′ | 0.975 | — | 0.973 | — |
O1′C1′ | 1.314 | 1.235 | 1.315 | 1.252 |
O2′C1′ | 1.198 | 1.255 | 1.195 | 1.252 |
C1′C2′ | 1.512 | 1.525 | 1.510 | 1.523 |
C2′C3′ | 1.529 | 1.543 | 1.525 | 1.529 |
C3′C4′ | 1.525 | 1.520 | 1.531 | 1.564 |
C4′O3′ | 1.182 | 1.192 | — | — |
C3′N1′ | 1.447 | 1.446 | — | — |
C3′H3′ | 1.091 | 1.092 | — | — |
C4′N1′ | — | — | 1.448 | 1.453 |
C4′C5′ | — | — | 1.523 | 1.511 |
C5′O3′ | — | — | 1.188 | 1.188 |
C4′H4′ | — | — | 1.094 | 1.090 |
C5′H5′ | — | — | 1.092 | 1.095 |
Bond Angles | ||||
1a | 1b | 2a | 2b | |
O1′H1′N1 | 174.56 | — | 173.23 | — |
O1′ H1N1 | — | 155.48 | — | 157.07 |
O2′H2N1 | — | 123.12 | — | 128.23 |
N1C1C2 | 110.60 | 111.47 | 110.52 | 110.19 |
C1C2C3 | 112.93 | 114.42 | 112.69 | 113.84 |
C2C3C4 | 111.79 | 111.48 | 111.60 | 112.27 |
C3C4C5 | 115.85 | 114.92 | 116.06 | 114.70 |
C4C5C6 | 111.09 | 112.05 | 111.60 | 112.13 |
C5C6O1 | 123.54 | 123.91 | 123.20 | 123.58 |
C4C5N2 | 110.07 | 111.43 | 110.53 | 111.91 |
H1′O1′C1′ | 110.67 | — | 110.35 | — |
O1′C1′C2′ | 112.19 | 117.23 | 112.70 | 116.9 |
H1O1′C1 | — | 102.90 | — | 102.74 |
H2O2′C1′ | — | 108.11 | — | 107.79 |
C1′C2′C3′ | 114.03 | 109.44 | 112.17 | 112.83 |
C2′C3′C4′ | 111.89 | 110.08 | 112.82 | 112.85 |
C3′C4′C5′ | — | — | 110.70 | 111.88 |
C2′C3′N1′ | 111.89 | 110.99 | — | — |
C3′C4′O3′ | 123.45 | 123.47 | — | — |
C3′C4′N1′ | — | — | 111.36 | 107.17 |
C4′C5′O3′ | — | — | 123.38 | 124.77 |
Dihedral Angles | ||||
1a | 1b | 2a | 2b | |
C1′O1′H1′N1′ | −125.13 | — | −174.78 | — |
H1′N1C1C2 | −57.80 | — | 64.07 | — |
N1C1C2C3 | −171.44 | −57.19 | −175.88 | −57.68 |
C1C2C3C4 | −171.86 | −171.05 | −171.02 | −175.22 |
C2C3C4C5 | −164.96 | −170.46 | −168.36 | −170.69 |
C3C4C5N2 | 64.46 | 60.71 | 64.04 | 60.50 |
C3C4C5C6 | − 57.05 | − 60.80 | − 55.40 | − 61.14 |
O1C6C5C4 | −105.96 | − 36.14 | −110.99 | − 36.14 |
O1′C1′C2′C3′ | 173.50 | 88.73 | 168.60 | − 124.74 |
C1′C2′C3′C4′ | − 62.28 | − 55.99 | 178.51 | − 174.62 |
C1′C2′C3′N1′ | 66.80 | 70.98 | — | — |
C2′C3′C4′O3′ | −105.96 | 125.21 | — | — |
C2′C3′C4′N1′ | — | — | − 67.04 | −151.19 |
C2′C3′C4′C5′ | — | — | 165.86 | 82.78 |
C3′C4′C5′O3′ | — | — | 141.56 | 119.78 |