NEC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5' | O5' | doub | 1.21Å | 1.41Å | |
| C5' | N5' | sing | 1.35Å | 1.43Å | |
| C5' | C4' | sing | 1.51Å | 1.50Å | |
| N5' | C51 | sing | 1.46Å | 1.44Å | |
| N5' | HN5 | sing | 0.97Å | 1.02Å | |
| C51 | C52 | sing | 1.53Å | 1.53Å | |
| C51 | H511 | sing | 1.09Å | 1.12Å | |
| C51 | H512 | sing | 1.09Å | 1.12Å | |
| C52 | H521 | sing | 1.09Å | 1.12Å | |
| C52 | H522 | sing | 1.09Å | 1.11Å | |
| C52 | H523 | sing | 1.09Å | 1.11Å | |
| C4' | O4' | sing | 1.44Å | 1.43Å | |
| C4' | C3' | sing | 1.55Å | 1.52Å | |
| C4' | H4' | sing | 1.09Å | 1.11Å | |
| O4' | C1' | sing | 1.44Å | 1.43Å | |
| C3' | O3' | sing | 1.43Å | 1.41Å | |
| C3' | C2' | sing | 1.55Å | 1.51Å | |
| C3' | H3' | sing | 1.09Å | 1.11Å | |
| O3' | HO3' | sing | 0.97Å | 0.95Å | |
| C2' | O2' | sing | 1.43Å | 1.42Å | |
| C2' | C1' | sing | 1.54Å | 1.54Å | |
| C2' | H2' | sing | 1.09Å | 1.12Å | |
| O2' | HO2' | sing | 0.97Å | 0.95Å | |
| C1' | N9 | sing | 1.46Å | 1.47Å | |
| C1' | H1' | sing | 1.09Å | 1.12Å | |
| N9 | C8 | sing | 1.36Å | 1.37Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.37Å | Aromatic |
| C8 | N7 | doub | 1.30Å | 1.31Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| N7 | C5 | sing | 1.36Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C6 | N6 | sing | 1.38Å | 1.34Å | |
| C6 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| N6 | HN61 | sing | 0.97Å | 1.02Å | |
| N6 | HN62 | sing | 0.97Å | 1.02Å | |
| N1 | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| N3 | C4 | sing | 1.33Å | 1.36Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5' | C5' | N5' | 120.4° | 120.0° |
| O5' | C5' | C4' | 121.1° | 120.0° |
| N5' | C5' | C4' | 118.5° | 120.0° |
| C5' | N5' | C51 | 119.0° | 120.0° |
| C5' | N5' | HN5 | 120.1° | 120.0° |
| C5' | C4' | O4' | 111.1° | 110.6° |
| C5' | C4' | C3' | 111.7° | 110.6° |
| C5' | C4' | H4' | 105.8° | 110.6° |
| C51 | N5' | HN5 | 120.9° | 120.0° |
| N5' | C51 | C52 | 108.7° | 109.5° |
| N5' | C51 | H511 | 112.5° | 109.6° |
| N5' | C51 | H512 | 112.5° | 109.5° |
| C52 | C51 | H511 | 112.5° | 109.4° |
| C52 | C51 | H512 | 112.5° | 109.5° |
| C51 | C52 | H521 | 108.7° | 109.5° |
| C51 | C52 | H522 | 112.4° | 109.5° |
| C51 | C52 | H523 | 112.5° | 109.5° |
| H511 | C51 | H512 | 97.9° | 109.4° |
| H521 | C52 | H522 | 112.5° | 109.4° |
| H521 | C52 | H523 | 112.5° | 109.4° |
| H522 | C52 | H523 | 98.0° | 109.5° |
| O4' | C4' | C3' | 106.0° | 103.6° |
| O4' | C4' | H4' | 111.5° | 110.6° |
| C4' | O4' | C1' | 110.0° | 107.0° |
| C3' | C4' | H4' | 110.9° | 110.6° |
| C4' | C3' | O3' | 113.3° | 111.1° |
| C4' | C3' | C2' | 101.3° | 102.0° |
| C4' | C3' | H3' | 113.6° | 110.7° |
| O4' | C1' | C2' | 104.6° | 107.3° |
| O4' | C1' | N9 | 110.7° | 109.9° |
| O4' | C1' | H1' | 113.0° | 109.9° |
| O3' | C3' | C2' | 112.7° | 110.9° |
| O3' | C3' | H3' | 102.3° | 110.8° |
| C3' | O3' | HO3' | 113.3° | 106.8° |
| C2' | C3' | H3' | 114.1° | 111.0° |
| C3' | C2' | O2' | 108.6° | 110.5° |
| C3' | C2' | C1' | 100.9° | 104.2° |
| C3' | C2' | H2' | 116.0° | 110.5° |
| O2' | C2' | C1' | 111.3° | 110.5° |
| O2' | C2' | H2' | 106.4° | 110.5° |
| C2' | O2' | HO2' | 108.6° | 106.7° |
| C1' | C2' | H2' | 113.6° | 110.5° |
| C2' | C1' | N9 | 112.5° | 110.0° |
| C2' | C1' | H1' | 111.1° | 109.8° |
| N9 | C1' | H1' | 105.1° | 109.9° |
| C1' | N9 | C8 | 126.7° | 126.3° |
| C1' | N9 | C4 | 125.6° | 126.3° |
| C8 | N9 | C4 | 107.6° | 107.4° |
| N9 | C8 | N7 | 112.2° | 110.0° |
| N9 | C8 | H8 | 125.9° | 125.0° |
| N9 | C4 | C5 | 104.7° | 106.1° |
| N9 | C4 | N3 | 128.8° | 134.9° |
| N7 | C8 | H8 | 121.8° | 125.0° |
| C8 | N7 | C5 | 104.5° | 109.4° |
| N7 | C5 | C6 | 132.6° | 134.7° |
| N7 | C5 | C4 | 110.9° | 107.1° |
| C6 | C5 | C4 | 116.5° | 118.2° |
| C5 | C6 | N6 | 122.5° | 120.8° |
| C5 | C6 | N1 | 118.4° | 118.5° |
| C5 | C4 | N3 | 126.5° | 119.0° |
| N6 | C6 | N1 | 119.1° | 120.8° |
| C6 | N6 | HN61 | 122.4° | 120.0° |
| C6 | N6 | HN62 | 107.6° | 120.0° |
| C6 | N1 | C2 | 118.7° | 121.2° |
| HN61 | N6 | HN62 | 107.6° | 120.0° |
| N1 | C2 | N3 | 128.8° | 122.5° |
| N1 | C2 | H2 | 115.6° | 118.8° |
| N3 | C2 | H2 | 115.6° | 118.7° |
| C2 | N3 | C4 | 111.1° | 120.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5' | C5' | N5' | C4' | 178.4° | 179.9° |
| O5' | C5' | N5' | C51 | 68.0° | 0.0° |
| O5' | C5' | N5' | HN5 | 112.0° | 180.0° |
| O5' | C5' | C4' | O4' | 4.6° | 3.7° |
| O5' | C5' | C4' | C3' | 122.8° | 117.9° |
| O5' | C5' | C4' | H4' | 116.5° | 119.3° |
| C5' | N5' | C51 | HN5 | 179.9° | 180.0° |
| C5' | N5' | C51 | C52 | 80.2° | 180.0° |
| C5' | N5' | C51 | H511 | 154.5° | 60.0° |
| C5' | N5' | C51 | H512 | 45.0° | 60.0° |
| N5' | C5' | C4' | O4' | 176.9° | 176.4° |
| N5' | C5' | C4' | C3' | 58.8° | 62.2° |
| N5' | C5' | C4' | H4' | 61.9° | 60.7° |
| C4' | C5' | N5' | C51 | 113.5° | 179.9° |
| C4' | C5' | N5' | HN5 | 66.4° | 0.0° |
| C5' | C4' | O4' | C3' | 121.6° | 118.5° |
| C5' | C4' | O4' | H4' | 117.7° | 122.9° |
| C5' | C4' | C3' | H4' | 117.7° | 122.9° |
| C5' | C4' | O4' | C1' | 131.5° | 158.5° |
| C5' | C4' | C3' | O3' | 85.8° | 86.3° |
| C5' | C4' | C3' | C2' | 153.3° | 155.4° |
| C5' | C4' | C3' | H3' | 30.4° | 37.3° |
| N5' | C51 | C52 | H511 | 125.3° | 120.1° |
| N5' | C51 | C52 | H512 | 125.3° | 120.0° |
| N5' | C51 | H511 | H512 | 118.4° | 120.0° |
| N5' | C51 | C52 | H521 | 180.0° | 179.9° |
| N5' | C51 | C52 | H522 | 54.8° | 60.1° |
| N5' | C51 | C52 | H523 | 54.7° | 60.0° |
| HN5 | N5' | C51 | C52 | 99.8° | 0.1° |
| HN5 | N5' | C51 | H511 | 25.5° | 120.0° |
| HN5 | N5' | C51 | H512 | 134.9° | 120.0° |
| C52 | C51 | H511 | H512 | 118.4° | 119.9° |
| C51 | C52 | H521 | H522 | 125.2° | 120.1° |
| C51 | C52 | H521 | H523 | 125.2° | 120.0° |
| C51 | C52 | H522 | H523 | 118.4° | 120.0° |
| H511 | C51 | C52 | H521 | 54.7° | 60.0° |
| H511 | C51 | C52 | H522 | 179.9° | 60.0° |
| H511 | C51 | C52 | H523 | 70.6° | 179.9° |
| H512 | C51 | C52 | H521 | 54.7° | 59.9° |
| H512 | C51 | C52 | H522 | 70.5° | 180.0° |
| H512 | C51 | C52 | H523 | 180.0° | 60.0° |
| H521 | C52 | H522 | H523 | 118.5° | 119.9° |
| O4' | C4' | C3' | H4' | 121.1° | 118.6° |
| O4' | C4' | C3' | O3' | 153.0° | 155.1° |
| O4' | C4' | C3' | C2' | 32.1° | 36.8° |
| O4' | C4' | C3' | H3' | 90.8° | 81.3° |
| C4' | O4' | C1' | C2' | 16.2° | 26.5° |
| C4' | O4' | C1' | N9 | 105.3° | 146.1° |
| C4' | O4' | C1' | H1' | 137.1° | 92.9° |
| C3' | C4' | O4' | C1' | 9.9° | 40.0° |
| C4' | C3' | O3' | C2' | 114.3° | 112.7° |
| C4' | C3' | O3' | H3' | 122.7° | 123.6° |
| C4' | C3' | C2' | H3' | 122.5° | 118.0° |
| C4' | C3' | O3' | HO3' | 180.0° | 67.3° |
| C4' | C3' | C2' | O2' | 76.9° | 98.0° |
| C4' | C3' | C2' | C1' | 40.2° | 20.7° |
| C4' | C3' | C2' | H2' | 163.3° | 139.4° |
| H4' | C4' | O4' | C1' | 110.8° | 78.6° |
| H4' | C4' | C3' | O3' | 31.9° | 36.5° |
| H4' | C4' | C3' | C2' | 89.0° | 81.7° |
| H4' | C4' | C3' | H3' | 148.1° | 160.1° |
| O4' | C1' | C2' | C3' | 35.5° | 2.1° |
| O4' | C1' | C2' | O2' | 79.6° | 120.8° |
| O4' | C1' | C2' | N9 | 120.3° | 119.5° |
| O4' | C1' | C2' | H1' | 122.2° | 119.4° |
| O4' | C1' | C2' | H2' | 160.4° | 116.6° |
| O4' | C1' | N9 | H1' | 122.3° | 121.0° |
| O4' | C1' | N9 | C8 | 0.8° | 28.6° |
| O4' | C1' | N9 | C4 | 177.9° | 151.7° |
| O3' | C3' | C2' | H3' | 116.2° | 123.6° |
| O3' | C3' | C2' | O2' | 44.5° | 20.4° |
| O3' | C3' | C2' | C1' | 161.5° | 139.1° |
| O3' | C3' | C2' | H2' | 75.3° | 102.2° |
| C2' | C3' | O3' | HO3' | 65.7° | 180.0° |
| C3' | C2' | O2' | C1' | 110.2° | 114.8° |
| C3' | C2' | O2' | H2' | 125.6° | 122.6° |
| C3' | C2' | C1' | H2' | 124.9° | 118.7° |
| C3' | C2' | O2' | HO2' | 180.0° | 65.2° |
| C3' | C2' | C1' | N9 | 84.8° | 121.7° |
| C3' | C2' | C1' | H1' | 157.7° | 117.3° |
| H3' | C3' | O3' | HO3' | 57.3° | 56.3° |
| H3' | C3' | C2' | O2' | 160.7° | 144.0° |
| H3' | C3' | C2' | C1' | 82.3° | 97.3° |
| H3' | C3' | C2' | H2' | 40.9° | 21.4° |
| O2' | C2' | C1' | H2' | 120.1° | 122.6° |
| O2' | C2' | C1' | N9 | 160.2° | 119.6° |
| O2' | C2' | C1' | H1' | 42.7° | 1.4° |
| C1' | C2' | O2' | HO2' | 69.9° | 180.0° |
| C2' | C1' | N9 | H1' | 121.0° | 121.0° |
| C2' | C1' | N9 | C8 | 115.9° | 89.4° |
| C2' | C1' | N9 | C4 | 65.4° | 90.3° |
| H2' | C2' | O2' | HO2' | 54.3° | 57.5° |
| H2' | C2' | C1' | N9 | 40.1° | 2.9° |
| H2' | C2' | C1' | H1' | 77.4° | 124.0° |
| C1' | N9 | C8 | C4 | 178.9° | 179.7° |
| C1' | N9 | C8 | N7 | 179.5° | 180.0° |
| C1' | N9 | C8 | H8 | 0.5° | 0.0° |
| C1' | N9 | C4 | C5 | 179.6° | 179.9° |
| C1' | N9 | C4 | N3 | 0.4° | 0.7° |
| H1' | C1' | N9 | C8 | 123.1° | 149.6° |
| H1' | C1' | N9 | C4 | 55.6° | 30.7° |
| N9 | C8 | N7 | H8 | 180.0° | 180.0° |
| N9 | C8 | N7 | C5 | 0.1° | 0.0° |
| C8 | N9 | C4 | C5 | 0.8° | 0.4° |
| C8 | N9 | C4 | N3 | 179.3° | 179.5° |
| C4 | N9 | C8 | N7 | 0.6° | 0.3° |
| C4 | N9 | C8 | H8 | 179.4° | 179.8° |
| N9 | C4 | C5 | N7 | 0.7° | 0.4° |
| N9 | C4 | C5 | C6 | 179.6° | 179.8° |
| N9 | C4 | C5 | N3 | 179.9° | 179.3° |
| N9 | C4 | N3 | C2 | 179.8° | 179.6° |
| C8 | N7 | C5 | C6 | 179.9° | 180.0° |
| C8 | N7 | C5 | C4 | 0.4° | 0.2° |
| H8 | C8 | N7 | C5 | 179.9° | 180.0° |
| N7 | C5 | C6 | C4 | 179.6° | 179.7° |
| N7 | C5 | C6 | N6 | 0.0° | 0.1° |
| N7 | C5 | C6 | N1 | 179.3° | 179.9° |
| N7 | C5 | C4 | N3 | 179.4° | 179.7° |
| C5 | C6 | N6 | N1 | 179.4° | 179.9° |
| C5 | C6 | N6 | HN61 | 180.0° | 180.0° |
| C5 | C6 | N6 | HN62 | 54.8° | 0.1° |
| C5 | C6 | N1 | C2 | 0.0° | 0.1° |
| C6 | C5 | C4 | N3 | 0.3° | 0.5° |
| C4 | C5 | C6 | N6 | 179.6° | 179.7° |
| C4 | C5 | C6 | N1 | 0.2° | 0.2° |
| C5 | C4 | N3 | C2 | 0.1° | 0.6° |
| C6 | N6 | HN61 | HN62 | 125.3° | 179.9° |
| N6 | C6 | N1 | C2 | 179.4° | 180.0° |
| N1 | C6 | N6 | HN61 | 0.6° | 0.1° |
| N1 | C6 | N6 | HN62 | 125.9° | 180.0° |
| C6 | N1 | C2 | N3 | 0.2° | 0.1° |
| C6 | N1 | C2 | H2 | 179.8° | 179.9° |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.1° | 0.3° |
| H2 | C2 | N3 | C4 | 179.9° | 179.7° |
