ADW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| WB | O1B | doub | 1.75Å | 1.71Å | |
| WB | O2B | sing | 2.01Å | 1.72Å | |
| WB | O3B | sing | 2.01Å | 1.71Å | |
| WB | O3A | sing | 2.01Å | 1.82Å | |
| O2B | HOB2 | sing | 0.97Å | 0.95Å | |
| O3B | HOB3 | sing | 0.97Å | 0.95Å | |
| WA | O1A | doub | 1.75Å | 1.69Å | |
| WA | O2A | sing | 2.01Å | 1.71Å | |
| WA | O3A | sing | 2.01Å | 2.10Å | |
| WA | O5' | sing | 2.01Å | 1.73Å | |
| O2A | HOA2 | sing | 0.97Å | 0.95Å | |
| O5' | C5' | sing | 1.43Å | 1.32Å | |
| C5' | C4' | sing | 1.53Å | 1.57Å | |
| C5' | H5'1 | sing | 1.09Å | 1.12Å | |
| C5' | H5'2 | sing | 1.09Å | 1.12Å | |
| C4' | O4' | sing | 1.44Å | 1.48Å | |
| C4' | C3' | sing | 1.55Å | 1.59Å | |
| C4' | H4' | sing | 1.09Å | 1.11Å | |
| O4' | C1' | sing | 1.44Å | 1.47Å | |
| C3' | O3' | sing | 1.43Å | 1.45Å | |
| C3' | C2' | sing | 1.55Å | 1.59Å | |
| C3' | H3' | sing | 1.09Å | 1.12Å | |
| O3' | HO3' | sing | 0.97Å | 0.95Å | |
| C2' | O2' | sing | 1.43Å | 1.43Å | |
| C2' | C1' | sing | 1.54Å | 1.56Å | |
| C2' | H2' | sing | 1.09Å | 1.12Å | |
| O2' | HO2' | sing | 0.97Å | 0.95Å | |
| C1' | N9 | sing | 1.46Å | 1.49Å | |
| C1' | H1' | sing | 1.09Å | 1.11Å | |
| N9 | C8 | sing | 1.36Å | 1.38Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.39Å | Aromatic |
| C8 | N7 | doub | 1.30Å | 1.33Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| N7 | C5 | sing | 1.35Å | 1.43Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.48Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C6 | N6 | sing | 1.38Å | 1.35Å | |
| 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 | 1.35Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.36Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| N3 | C4 | sing | 1.33Å | 1.40Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1B | WB | O2B | 109.4° | 90.0° |
| O1B | WB | O3B | 108.0° | 120.0° |
| O1B | WB | O3A | 108.2° | 90.0° |
| O2B | WB | O3B | 109.9° | 90.0° |
| O2B | WB | O3A | 110.5° | 180.0° |
| WB | O2B | HOB2 | 109.4° | 106.8° |
| O3B | WB | O3A | 110.8° | 90.0° |
| WB | O3B | HOB3 | 108.0° | 106.8° |
| WB | O3A | WA | 152.7° | 106.8° |
| O1A | WA | O2A | 120.1° | 90.0° |
| O1A | WA | O3A | 94.6° | 120.0° |
| O1A | WA | O5' | 117.8° | 90.0° |
| O2A | WA | O3A | 90.2° | 90.0° |
| O2A | WA | O5' | 122.0° | 180.0° |
| WA | O2A | HOA2 | 120.1° | 106.8° |
| O3A | WA | O5' | 89.4° | 90.0° |
| WA | O5' | C5' | 136.0° | 106.8° |
| O5' | C5' | C4' | 90.9° | 109.4° |
| O5' | C5' | H5'1 | 119.6° | 109.5° |
| O5' | C5' | H5'2 | 119.6° | 109.5° |
| C4' | C5' | H5'1 | 119.6° | 109.5° |
| C4' | C5' | H5'2 | 119.6° | 109.5° |
| C5' | C4' | O4' | 91.6° | 110.3° |
| C5' | C4' | C3' | 100.9° | 110.4° |
| C5' | C4' | H4' | 123.8° | 110.3° |
| H5'1 | C5' | H5'2 | 90.4° | 109.4° |
| O4' | C4' | C3' | 107.4° | 104.8° |
| O4' | C4' | H4' | 118.7° | 110.4° |
| C4' | O4' | C1' | 105.9° | 105.2° |
| C3' | C4' | H4' | 111.4° | 110.4° |
| C4' | C3' | O3' | 113.4° | 110.5° |
| C4' | C3' | C2' | 102.4° | 104.0° |
| C4' | C3' | H3' | 112.2° | 110.5° |
| O4' | C1' | C2' | 103.7° | 104.9° |
| O4' | C1' | N9 | 106.8° | 110.4° |
| O4' | C1' | H1' | 118.8° | 110.4° |
| O3' | C3' | C2' | 111.3° | 110.6° |
| O3' | C3' | H3' | 103.6° | 110.5° |
| C3' | O3' | HO3' | 113.3° | 106.8° |
| C2' | C3' | H3' | 114.3° | 110.6° |
| C3' | C2' | O2' | 116.3° | 110.5° |
| C3' | C2' | C1' | 102.3° | 104.0° |
| C3' | C2' | H2' | 110.3° | 110.5° |
| O2' | C2' | C1' | 110.6° | 110.8° |
| O2' | C2' | H2' | 102.0° | 110.4° |
| C2' | O2' | HO2' | 116.2° | 106.8° |
| C1' | C2' | H2' | 116.0° | 110.5° |
| C2' | C1' | N9 | 119.4° | 110.3° |
| C2' | C1' | H1' | 106.1° | 110.4° |
| N9 | C1' | H1' | 102.9° | 110.3° |
| C1' | N9 | C8 | 127.1° | 126.3° |
| C1' | N9 | C4 | 126.9° | 126.4° |
| C8 | N9 | C4 | 105.7° | 107.4° |
| N9 | C8 | N7 | 115.2° | 110.0° |
| N9 | C8 | H8 | 124.2° | 125.0° |
| N9 | C4 | C5 | 105.2° | 106.1° |
| N9 | C4 | N3 | 127.3° | 134.9° |
| N7 | C8 | H8 | 120.6° | 125.0° |
| C8 | N7 | C5 | 101.1° | 109.4° |
| N7 | C5 | C6 | 132.1° | 134.7° |
| N7 | C5 | C4 | 112.4° | 107.1° |
| C6 | C5 | C4 | 115.6° | 118.2° |
| C5 | C6 | N6 | 120.7° | 120.7° |
| C5 | C6 | N1 | 114.7° | 118.5° |
| C5 | C4 | N3 | 127.5° | 119.0° |
| N6 | C6 | N1 | 124.6° | 120.8° |
| C6 | N6 | HN61 | 120.8° | 119.9° |
| C6 | N6 | HN62 | 108.2° | 120.0° |
| C6 | N1 | C2 | 124.2° | 121.2° |
| HN61 | N6 | HN62 | 108.2° | 120.1° |
| N1 | C2 | N3 | 123.1° | 122.5° |
| N1 | C2 | H2 | 118.1° | 118.8° |
| N3 | C2 | H2 | 118.8° | 118.8° |
| C2 | N3 | C4 | 111.9° | 120.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1B | WB | O2B | O3B | 118.4° | 120.0° |
| O1B | WB | O2B | O3A | 119.0° | 51.2° |
| O1B | WB | O3B | O3A | 118.4° | 90.0° |
| O1B | WB | O2B | HOB2 | 180.0° | 60.0° |
| O1B | WB | O3B | HOB3 | 180.0° | 180.0° |
| O1B | WB | O3A | WA | 3.7° | 111.8° |
| O2B | WB | O3B | O3A | 122.4° | 180.0° |
| O2B | WB | O3B | HOB3 | 60.7° | 90.0° |
| O2B | WB | O3A | WA | 123.5° | 60.6° |
| O3B | WB | O2B | HOB2 | 61.6° | 180.0° |
| O3B | WB | O3A | WA | 114.5° | 128.2° |
| O3A | WB | O2B | HOB2 | 60.9° | 8.8° |
| O3A | WB | O3B | HOB3 | 61.6° | 90.0° |
| WB | O3A | WA | O1A | 165.8° | 176.1° |
| WB | O3A | WA | O2A | 74.0° | 86.1° |
| WB | O3A | WA | O5' | 48.0° | 93.9° |
| O1A | WA | O2A | O3A | 95.5° | 120.0° |
| O1A | WA | O2A | O5' | 175.1° | 27.3° |
| O1A | WA | O3A | O5' | 117.8° | 90.0° |
| O1A | WA | O2A | HOA2 | 180.0° | 141.5° |
| O1A | WA | O5' | C5' | 3.0° | 60.0° |
| O2A | WA | O3A | O5' | 122.0° | 180.0° |
| O2A | WA | O5' | C5' | 178.2° | 87.3° |
| O3A | WA | O2A | HOA2 | 84.5° | 98.4° |
| O3A | WA | O5' | C5' | 91.9° | 180.0° |
| O5' | WA | O2A | HOA2 | 4.9° | 168.9° |
| WA | O5' | C5' | C4' | 164.2° | 180.0° |
| WA | O5' | C5' | H5'1 | 38.9° | 60.0° |
| WA | O5' | C5' | H5'2 | 70.5° | 60.0° |
| O5' | C5' | C4' | H5'1 | 125.3° | 120.0° |
| O5' | C5' | C4' | H5'2 | 125.3° | 120.1° |
| O5' | C5' | H5'1 | H5'2 | 124.9° | 120.1° |
| O5' | C5' | C4' | O4' | 159.2° | 61.5° |
| O5' | C5' | C4' | C3' | 92.7° | 176.9° |
| O5' | C5' | C4' | H4' | 32.6° | 60.8° |
| C4' | C5' | H5'1 | H5'2 | 125.0° | 120.0° |
| C5' | C4' | O4' | C3' | 102.0° | 118.9° |
| C5' | C4' | O4' | H4' | 130.6° | 122.2° |
| C5' | C4' | C3' | H4' | 133.3° | 122.3° |
| C5' | C4' | O4' | C1' | 127.8° | 159.4° |
| C5' | C4' | C3' | O3' | 145.1° | 98.4° |
| C5' | C4' | C3' | C2' | 94.9° | 142.9° |
| C5' | C4' | C3' | H3' | 28.2° | 24.2° |
| H5'1 | C5' | C4' | O4' | 34.0° | 178.5° |
| H5'1 | C5' | C4' | C3' | 142.0° | 63.1° |
| H5'1 | C5' | C4' | H4' | 92.7° | 59.2° |
| H5'2 | C5' | C4' | O4' | 75.5° | 58.6° |
| H5'2 | C5' | C4' | C3' | 32.6° | 56.9° |
| H5'2 | C5' | C4' | H4' | 157.9° | 179.2° |
| O4' | C4' | C3' | H4' | 131.5° | 118.9° |
| O4' | C4' | C3' | O3' | 119.7° | 142.8° |
| O4' | C4' | C3' | C2' | 0.4° | 24.1° |
| O4' | C4' | C3' | H3' | 123.4° | 94.6° |
| C4' | O4' | C1' | C2' | 42.0° | 40.5° |
| C4' | O4' | C1' | N9 | 169.0° | 159.3° |
| C4' | O4' | C1' | H1' | 75.4° | 78.5° |
| C3' | C4' | O4' | C1' | 25.8° | 40.5° |
| C4' | C3' | O3' | C2' | 114.8° | 114.6° |
| C4' | C3' | O3' | H3' | 121.9° | 122.6° |
| C4' | C3' | C2' | H3' | 121.6° | 118.7° |
| C4' | C3' | O3' | HO3' | 180.0° | 180.0° |
| C4' | C3' | C2' | O2' | 144.9° | 118.8° |
| C4' | C3' | C2' | C1' | 24.3° | 0.1° |
| C4' | C3' | C2' | H2' | 99.7° | 118.7° |
| H4' | C4' | O4' | C1' | 101.6° | 78.4° |
| H4' | C4' | C3' | O3' | 11.8° | 23.9° |
| H4' | C4' | C3' | C2' | 131.9° | 94.8° |
| H4' | C4' | C3' | H3' | 105.1° | 146.5° |
| O4' | C1' | C2' | C3' | 41.1° | 23.9° |
| O4' | C1' | C2' | O2' | 165.5° | 142.6° |
| O4' | C1' | C2' | N9 | 118.6° | 118.9° |
| O4' | C1' | C2' | H1' | 125.9° | 118.9° |
| O4' | C1' | C2' | H2' | 79.0° | 94.7° |
| O4' | C1' | N9 | H1' | 125.9° | 122.3° |
| O4' | C1' | N9 | C8 | 62.3° | 27.0° |
| O4' | C1' | N9 | C4 | 111.6° | 152.9° |
| O3' | C3' | C2' | H3' | 116.9° | 122.7° |
| O3' | C3' | C2' | O2' | 23.4° | 0.2° |
| O3' | C3' | C2' | C1' | 97.1° | 118.8° |
| O3' | C3' | C2' | H2' | 138.9° | 122.7° |
| C2' | C3' | O3' | HO3' | 65.2° | 65.4° |
| C3' | C2' | O2' | C1' | 116.0° | 114.7° |
| C3' | C2' | O2' | H2' | 120.0° | 122.5° |
| C3' | C2' | C1' | H2' | 120.1° | 118.6° |
| C3' | C2' | O2' | HO2' | 180.0° | 61.4° |
| C3' | C2' | C1' | N9 | 159.7° | 142.8° |
| C3' | C2' | C1' | H1' | 84.9° | 95.0° |
| H3' | C3' | O3' | HO3' | 58.1° | 57.4° |
| H3' | C3' | C2' | O2' | 93.5° | 122.5° |
| H3' | C3' | C2' | C1' | 146.0° | 118.5° |
| H3' | C3' | C2' | H2' | 22.0° | 0.0° |
| O2' | C2' | C1' | H2' | 115.5° | 122.7° |
| O2' | C2' | C1' | N9 | 75.8° | 98.5° |
| O2' | C2' | C1' | H1' | 39.6° | 23.7° |
| C1' | C2' | O2' | HO2' | 64.0° | 176.2° |
| C2' | C1' | N9 | H1' | 117.1° | 122.2° |
| C2' | C1' | N9 | C8 | 54.8° | 88.5° |
| C2' | C1' | N9 | C4 | 131.3° | 91.6° |
| H2' | C2' | O2' | HO2' | 60.0° | 61.1° |
| H2' | C2' | C1' | N9 | 39.7° | 24.2° |
| H2' | C2' | C1' | H1' | 155.1° | 146.4° |
| C1' | N9 | C8 | C4 | 175.0° | 179.9° |
| C1' | N9 | C8 | N7 | 178.9° | 180.0° |
| C1' | N9 | C8 | H8 | 1.0° | 0.1° |
| C1' | N9 | C4 | C5 | 179.5° | 179.8° |
| C1' | N9 | C4 | N3 | 0.1° | 0.0° |
| H1' | C1' | N9 | C8 | 171.8° | 149.2° |
| H1' | C1' | N9 | C4 | 14.2° | 30.7° |
| N9 | C8 | N7 | H8 | 180.0° | 179.9° |
| N9 | C8 | N7 | C5 | 0.6° | 0.2° |
| C8 | N9 | C4 | C5 | 5.5° | 0.3° |
| C8 | N9 | C4 | N3 | 175.1° | 179.9° |
| C4 | N9 | C8 | N7 | 3.9° | 0.1° |
| C4 | N9 | C8 | H8 | 176.0° | 180.0° |
| N9 | C4 | C5 | N7 | 5.6° | 0.4° |
| N9 | C4 | C5 | C6 | 174.9° | 179.7° |
| N9 | C4 | C5 | N3 | 179.5° | 179.8° |
| N9 | C4 | N3 | C2 | 170.1° | 180.0° |
| C8 | N7 | C5 | C6 | 177.3° | 179.4° |
| C8 | N7 | C5 | C4 | 3.2° | 0.4° |
| H8 | C8 | N7 | C5 | 179.4° | 179.7° |
| N7 | C5 | C6 | C4 | 179.5° | 179.0° |
| N7 | C5 | C6 | N6 | 6.7° | 0.7° |
| N7 | C5 | C6 | N1 | 173.2° | 179.5° |
| N7 | C5 | C4 | N3 | 175.0° | 179.8° |
| C5 | C6 | N6 | N1 | 179.9° | 179.7° |
| C5 | C6 | N6 | HN61 | 180.0° | 179.7° |
| C5 | C6 | N6 | HN62 | 54.7° | 0.5° |
| C5 | C6 | N1 | C2 | 14.5° | 0.3° |
| C6 | C5 | C4 | N3 | 4.6° | 0.5° |
| C4 | C5 | C6 | N6 | 173.8° | 179.7° |
| C4 | C5 | C6 | N1 | 6.3° | 0.5° |
| C5 | C4 | N3 | C2 | 9.2° | 0.2° |
| C6 | N6 | HN61 | HN62 | 125.3° | 179.7° |
| N6 | C6 | N1 | C2 | 165.6° | 180.0° |
| N1 | C6 | N6 | HN61 | 0.1° | 0.0° |
| N1 | C6 | N6 | HN62 | 125.4° | 179.7° |
| C6 | N1 | C2 | N3 | 21.3° | 0.0° |
| C6 | N1 | C2 | H2 | 158.7° | 180.0° |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 16.7° | 0.0° |
| H2 | C2 | N3 | C4 | 163.3° | 180.0° |
