XDN
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.46Å | |
C1 | N5 | sing | 1.47Å | 1.37Å | |
C1 | H11 | sing | 1.09Å | 1.10Å | |
C1 | H12 | sing | 1.09Å | 1.10Å | |
C2 | O2 | sing | 1.43Å | 1.38Å | |
C2 | C3 | sing | 1.53Å | 1.55Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
C3 | O3 | sing | 1.43Å | 1.42Å | |
C3 | C4 | sing | 1.53Å | 1.54Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
C4 | O4 | sing | 1.43Å | 1.42Å | |
C4 | C5 | sing | 1.53Å | 1.55Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
C5 | N5 | sing | 1.47Å | 1.45Å | |
C5 | H51 | sing | 1.09Å | 1.10Å | |
C5 | H52 | sing | 1.09Å | 1.10Å | |
N5 | HN5 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | N5 | 116.1° | 109.6° |
C2 | C1 | H11 | 107.8° | 109.4° |
C2 | C1 | H12 | 107.8° | 109.4° |
C1 | C2 | O2 | 114.6° | 109.5° |
C1 | C2 | C3 | 114.7° | 109.3° |
C1 | C2 | H2 | 104.7° | 109.5° |
N5 | C1 | H11 | 107.8° | 109.5° |
N5 | C1 | H12 | 107.8° | 109.5° |
C1 | N5 | C5 | 115.0° | 111.2° |
C1 | N5 | HN5 | 108.1° | 111.0° |
H11 | C1 | H12 | 109.5° | 109.5° |
O2 | C2 | C3 | 112.1° | 109.5° |
O2 | C2 | H2 | 105.6° | 109.6° |
C2 | O2 | HO2 | 109.5° | 113.9° |
C3 | C2 | H2 | 103.8° | 109.5° |
C2 | C3 | O3 | 110.7° | 109.5° |
C2 | C3 | C4 | 109.2° | 109.1° |
C2 | C3 | H3 | 108.8° | 109.5° |
O3 | C3 | C4 | 108.5° | 109.5° |
O3 | C3 | H3 | 110.6° | 109.6° |
C3 | O3 | HO3 | 109.5° | 114.0° |
C4 | C3 | H3 | 108.9° | 109.6° |
C3 | C4 | O4 | 108.8° | 109.5° |
C3 | C4 | C5 | 109.1° | 109.3° |
C3 | C4 | H4 | 109.4° | 109.6° |
O4 | C4 | C5 | 109.2° | 109.5° |
O4 | C4 | H4 | 111.1° | 109.5° |
C4 | O4 | HO4 | 109.5° | 114.0° |
C5 | C4 | H4 | 109.2° | 109.5° |
C4 | C5 | N5 | 110.6° | 109.6° |
C4 | C5 | H51 | 109.2° | 109.5° |
C4 | C5 | H52 | 109.2° | 109.5° |
N5 | C5 | H51 | 109.2° | 109.4° |
N5 | C5 | H52 | 109.2° | 109.5° |
C5 | N5 | HN5 | 108.1° | 110.9° |
H51 | C5 | H52 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | N5 | H11 | 121.0° | 120.0° |
C2 | C1 | N5 | H12 | 121.0° | 120.0° |
C2 | C1 | H11 | H12 | 117.0° | 119.9° |
C1 | C2 | O2 | C3 | 133.1° | 119.8° |
C1 | C2 | O2 | H2 | 114.6° | 120.1° |
C1 | C2 | C3 | H2 | 113.6° | 119.9° |
C1 | C2 | O2 | HO2 | 180.0° | 60.0° |
C1 | C2 | C3 | O3 | 165.6° | 177.5° |
C1 | C2 | C3 | C4 | 46.2° | 57.7° |
C1 | C2 | C3 | H3 | 72.6° | 62.3° |
C2 | C1 | N5 | C5 | 50.8° | 61.7° |
C2 | C1 | N5 | HN5 | 70.0° | 62.3° |
N5 | C1 | H11 | H12 | 117.0° | 120.0° |
N5 | C1 | C2 | O2 | 177.2° | 179.1° |
N5 | C1 | C2 | C3 | 45.4° | 59.2° |
N5 | C1 | C2 | H2 | 67.6° | 60.8° |
C1 | N5 | C5 | C4 | 56.9° | 61.7° |
C1 | N5 | C5 | HN5 | 120.8° | 124.1° |
C1 | N5 | C5 | H51 | 63.2° | 58.3° |
C1 | N5 | C5 | H52 | 177.1° | 178.2° |
H11 | C1 | C2 | O2 | 61.8° | 60.9° |
H11 | C1 | C2 | C3 | 166.4° | 179.2° |
H11 | C1 | C2 | H2 | 53.3° | 59.3° |
H11 | C1 | N5 | C5 | 171.8° | 178.3° |
H11 | C1 | N5 | HN5 | 51.0° | 57.7° |
H12 | C1 | C2 | O2 | 56.3° | 59.1° |
H12 | C1 | C2 | C3 | 75.6° | 60.8° |
H12 | C1 | C2 | H2 | 171.4° | 179.2° |
H12 | C1 | N5 | C5 | 70.2° | 58.3° |
H12 | C1 | N5 | HN5 | 169.1° | 177.7° |
O2 | C2 | C3 | H2 | 113.4° | 120.1° |
O2 | C2 | C3 | O3 | 61.4° | 62.5° |
O2 | C2 | C3 | C4 | 179.2° | 177.6° |
O2 | C2 | C3 | H3 | 60.4° | 57.6° |
C3 | C2 | O2 | HO2 | 46.9° | 179.8° |
C2 | C3 | O3 | C4 | 119.8° | 119.6° |
C2 | C3 | O3 | H3 | 120.7° | 120.2° |
C2 | C3 | C4 | H3 | 118.7° | 120.0° |
C2 | C3 | O3 | HO3 | 180.0° | 180.0° |
C2 | C3 | C4 | O4 | 170.8° | 177.6° |
C2 | C3 | C4 | C5 | 51.7° | 57.7° |
C2 | C3 | C4 | H4 | 67.7° | 62.3° |
H2 | C2 | O2 | HO2 | 65.4° | 60.1° |
H2 | C2 | C3 | O3 | 52.0° | 57.6° |
H2 | C2 | C3 | C4 | 67.4° | 62.2° |
H2 | C2 | C3 | H3 | 173.8° | 177.8° |
O3 | C3 | C4 | H3 | 120.5° | 120.2° |
O3 | C3 | C4 | O4 | 68.4° | 62.6° |
O3 | C3 | C4 | C5 | 172.5° | 177.5° |
O3 | C3 | C4 | H4 | 53.1° | 57.6° |
C4 | C3 | O3 | HO3 | 60.2° | 60.4° |
C3 | C4 | O4 | C5 | 119.0° | 119.8° |
C3 | C4 | O4 | H4 | 120.5° | 120.2° |
C3 | C4 | C5 | H4 | 119.5° | 120.0° |
C3 | C4 | O4 | HO4 | 180.0° | 180.0° |
C3 | C4 | C5 | N5 | 57.6° | 59.2° |
C3 | C4 | C5 | H51 | 62.6° | 60.8° |
C3 | C4 | C5 | H52 | 177.7° | 179.2° |
H3 | C3 | O3 | HO3 | 59.3° | 59.9° |
H3 | C3 | C4 | O4 | 52.1° | 57.6° |
H3 | C3 | C4 | C5 | 67.0° | 62.3° |
H3 | C3 | C4 | H4 | 173.6° | 177.8° |
O4 | C4 | C5 | H4 | 121.6° | 120.1° |
O4 | C4 | C5 | N5 | 176.4° | 179.1° |
O4 | C4 | C5 | H51 | 56.3° | 59.1° |
O4 | C4 | C5 | H52 | 63.4° | 60.9° |
C5 | C4 | O4 | HO4 | 61.0° | 60.2° |
C4 | C5 | N5 | H51 | 120.1° | 120.1° |
C4 | C5 | N5 | H52 | 120.2° | 120.0° |
C4 | C5 | H51 | H52 | 119.5° | 120.0° |
C4 | C5 | N5 | HN5 | 63.9° | 62.3° |
H4 | C4 | O4 | HO4 | 59.5° | 59.8° |
H4 | C4 | C5 | N5 | 61.9° | 60.8° |
H4 | C4 | C5 | H51 | 177.9° | 179.2° |
H4 | C4 | C5 | H52 | 58.3° | 59.2° |
N5 | C5 | H51 | H52 | 119.5° | 119.9° |
H51 | C5 | N5 | HN5 | 176.0° | 177.6° |
H52 | C5 | N5 | HN5 | 56.3° | 57.7° |