ADX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| SB | O1B | doub | 1.42Å | 1.48Å | |
| SB | O2B | doub | 1.42Å | 1.61Å | |
| SB | O3B | sing | 1.52Å | 1.49Å | |
| SB | O3A | sing | 1.52Å | 1.51Å | |
| O3B | HOB3 | sing | 0.97Å | 0.95Å | |
| PA | O1A | doub | 1.48Å | 1.47Å | |
| PA | O2A | sing | 1.61Å | 1.48Å | |
| PA | O3A | sing | 1.61Å | 1.56Å | |
| PA | O5' | sing | 1.61Å | 1.60Å | |
| O2A | HOA2 | sing | 0.97Å | 0.95Å | |
| O5' | C5' | sing | 1.43Å | 1.44Å | |
| C5' | C4' | sing | 1.53Å | 1.55Å | |
| C5' | H5' | sing | 1.09Å | 1.12Å | |
| C5' | H5'' | sing | 1.09Å | 1.11Å | |
| C4' | O4' | sing | 1.44Å | 1.44Å | |
| C4' | C3' | sing | 1.55Å | 1.52Å | |
| C4' | H4' | sing | 1.09Å | 1.11Å | |
| O4' | C1' | sing | 1.44Å | 1.44Å | |
| C3' | O3' | sing | 1.43Å | 1.43Å | |
| C3' | C2' | sing | 1.55Å | 1.49Å | |
| C3' | H3' | sing | 1.09Å | 1.11Å | |
| O3' | HO3' | sing | 0.97Å | 0.95Å | |
| C2' | O2' | sing | 1.43Å | 1.43Å | |
| C2' | C1' | sing | 1.54Å | 1.50Å | |
| C2' | H2' | sing | 1.09Å | 1.12Å | |
| O2' | HO2' | sing | 0.97Å | 0.95Å | |
| C1' | N9 | sing | 1.46Å | 1.48Å | |
| C1' | H1' | sing | 1.09Å | 1.11Å | |
| N9 | C8 | sing | 1.36Å | 1.32Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.31Å | Aromatic |
| C8 | N7 | doub | 1.30Å | 1.33Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| N7 | C5 | sing | 1.36Å | 1.31Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | N6 | sing | 1.38Å | 1.35Å | |
| C6 | N1 | doub | 1.33Å | 1.36Å | 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 | 1.34Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| N3 | C4 | sing | 1.33Å | 1.35Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1B | SB | O2B | 112.2° | 125.4° |
| O1B | SB | O3B | 112.5° | 105.7° |
| O1B | SB | O3A | 106.8° | 105.7° |
| O2B | SB | O3B | 108.7° | 105.8° |
| O2B | SB | O3A | 105.3° | 105.8° |
| O3B | SB | O3A | 111.0° | 107.4° |
| SB | O3B | HOB3 | 112.4° | 106.8° |
| SB | O3A | PA | 135.3° | 106.8° |
| O1A | PA | O2A | 114.3° | 109.4° |
| O1A | PA | O3A | 107.0° | 109.5° |
| O1A | PA | O5' | 110.6° | 109.4° |
| O2A | PA | O3A | 106.0° | 109.5° |
| O2A | PA | O5' | 110.1° | 109.5° |
| PA | O2A | HOA2 | 114.3° | 106.9° |
| O3A | PA | O5' | 108.6° | 109.5° |
| PA | O5' | C5' | 121.8° | 106.9° |
| O5' | C5' | C4' | 109.7° | 109.5° |
| O5' | C5' | H5' | 112.1° | 109.5° |
| O5' | C5' | H5'' | 112.1° | 109.4° |
| C4' | C5' | H5' | 112.1° | 109.5° |
| C4' | C5' | H5'' | 112.2° | 109.5° |
| C5' | C4' | O4' | 110.7° | 110.3° |
| C5' | C4' | C3' | 113.3° | 110.5° |
| C5' | C4' | H4' | 104.7° | 110.4° |
| H5' | C5' | H5'' | 98.3° | 109.4° |
| O4' | C4' | C3' | 105.0° | 104.8° |
| O4' | C4' | H4' | 113.0° | 110.4° |
| C4' | O4' | C1' | 108.3° | 105.2° |
| C3' | C4' | H4' | 110.4° | 110.3° |
| C4' | C3' | O3' | 112.5° | 110.5° |
| C4' | C3' | C2' | 104.3° | 104.1° |
| C4' | C3' | H3' | 110.4° | 110.5° |
| O4' | C1' | C2' | 105.5° | 104.9° |
| O4' | C1' | N9 | 108.5° | 110.4° |
| O4' | C1' | H1' | 114.8° | 110.4° |
| O3' | C3' | C2' | 107.6° | 110.6° |
| O3' | C3' | H3' | 107.2° | 110.5° |
| C3' | O3' | HO3' | 112.5° | 106.8° |
| C2' | C3' | H3' | 115.0° | 110.6° |
| C3' | C2' | O2' | 114.3° | 110.5° |
| C3' | C2' | C1' | 99.4° | 104.0° |
| C3' | C2' | H2' | 115.5° | 110.5° |
| O2' | C2' | C1' | 115.8° | 110.8° |
| O2' | C2' | H2' | 98.9° | 110.4° |
| C2' | O2' | HO2' | 114.2° | 106.8° |
| C1' | C2' | H2' | 113.9° | 110.4° |
| C2' | C1' | N9 | 115.2° | 110.4° |
| C2' | C1' | H1' | 108.1° | 110.4° |
| N9 | C1' | H1' | 105.1° | 110.2° |
| C1' | N9 | C8 | 125.1° | 126.2° |
| C1' | N9 | C4 | 126.5° | 126.4° |
| C8 | N9 | C4 | 108.4° | 107.4° |
| N9 | C8 | N7 | 109.1° | 110.0° |
| N9 | C8 | H8 | 125.5° | 125.0° |
| N9 | C4 | C5 | 107.0° | 106.1° |
| N9 | C4 | N3 | 133.7° | 134.9° |
| N7 | C8 | H8 | 125.5° | 125.0° |
| C8 | N7 | C5 | 109.0° | 109.5° |
| N7 | C5 | C6 | 135.9° | 134.7° |
| N7 | C5 | C4 | 106.6° | 107.1° |
| C6 | C5 | C4 | 117.5° | 118.2° |
| C5 | C6 | N6 | 120.9° | 120.8° |
| C5 | C6 | N1 | 119.6° | 118.5° |
| C5 | C4 | N3 | 119.3° | 119.0° |
| N6 | C6 | N1 | 119.5° | 120.7° |
| C6 | N6 | HN61 | 120.9° | 120.0° |
| C6 | N6 | HN62 | 108.2° | 120.0° |
| C6 | N1 | C2 | 121.9° | 121.1° |
| HN61 | N6 | HN62 | 108.1° | 120.0° |
| N1 | C2 | N3 | 118.8° | 122.5° |
| N1 | C2 | H2 | 120.9° | 118.8° |
| N3 | C2 | H2 | 120.3° | 118.8° |
| C2 | N3 | C4 | 123.0° | 120.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1B | SB | O2B | O3B | 125.1° | 123.1° |
| O1B | SB | O2B | O3A | 115.9° | 123.1° |
| O1B | SB | O3B | O3A | 119.7° | 112.5° |
| O1B | SB | O3B | HOB3 | 180.0° | 67.4° |
| O1B | SB | O3A | PA | 82.8° | 157.4° |
| O2B | SB | O3B | O3A | 115.4° | 112.6° |
| O2B | SB | O3B | HOB3 | 55.1° | 67.4° |
| O2B | SB | O3A | PA | 157.7° | 22.6° |
| O3B | SB | O3A | PA | 40.2° | 90.0° |
| O3A | SB | O3B | HOB3 | 60.3° | 180.0° |
| SB | O3A | PA | O1A | 73.0° | 60.0° |
| SB | O3A | PA | O2A | 164.7° | 60.0° |
| SB | O3A | PA | O5' | 46.4° | 180.0° |
| O1A | PA | O2A | O3A | 117.5° | 120.0° |
| O1A | PA | O2A | O5' | 125.2° | 119.9° |
| O1A | PA | O3A | O5' | 119.4° | 120.0° |
| O1A | PA | O2A | HOA2 | 180.0° | 180.0° |
| O1A | PA | O5' | C5' | 50.0° | 60.0° |
| O2A | PA | O3A | O5' | 118.3° | 120.0° |
| O2A | PA | O5' | C5' | 177.3° | 59.9° |
| O3A | PA | O2A | HOA2 | 62.4° | 60.0° |
| O3A | PA | O5' | C5' | 67.0° | 180.0° |
| O5' | PA | O2A | HOA2 | 54.8° | 60.1° |
| PA | O5' | C5' | C4' | 162.9° | 180.0° |
| PA | O5' | C5' | H5' | 37.7° | 59.9° |
| PA | O5' | C5' | H5'' | 71.8° | 60.0° |
| O5' | C5' | C4' | H5' | 125.2° | 120.0° |
| O5' | C5' | C4' | H5'' | 125.2° | 120.0° |
| O5' | C5' | H5' | H5'' | 118.0° | 119.9° |
| O5' | C5' | C4' | O4' | 38.2° | 61.4° |
| O5' | C5' | C4' | C3' | 79.5° | 176.9° |
| O5' | C5' | C4' | H4' | 160.2° | 60.8° |
| C4' | C5' | H5' | H5'' | 118.1° | 120.0° |
| C5' | C4' | O4' | C3' | 122.6° | 119.0° |
| C5' | C4' | O4' | H4' | 117.1° | 122.3° |
| C5' | C4' | C3' | H4' | 117.0° | 122.4° |
| C5' | C4' | O4' | C1' | 123.5° | 159.5° |
| C5' | C4' | C3' | O3' | 147.4° | 98.3° |
| C5' | C4' | C3' | C2' | 96.3° | 142.9° |
| C5' | C4' | C3' | H3' | 27.7° | 24.2° |
| H5' | C5' | C4' | O4' | 163.4° | 178.5° |
| H5' | C5' | C4' | C3' | 45.7° | 63.1° |
| H5' | C5' | C4' | H4' | 74.6° | 59.2° |
| H5'' | C5' | C4' | O4' | 87.1° | 58.6° |
| H5'' | C5' | C4' | C3' | 155.3° | 56.9° |
| H5'' | C5' | C4' | H4' | 35.0° | 179.2° |
| O4' | C4' | C3' | H4' | 122.1° | 118.8° |
| O4' | C4' | C3' | O3' | 91.7° | 142.8° |
| O4' | C4' | C3' | C2' | 24.6° | 24.1° |
| O4' | C4' | C3' | H3' | 148.6° | 94.7° |
| C4' | O4' | C1' | C2' | 26.2° | 40.5° |
| C4' | O4' | C1' | N9 | 150.1° | 159.4° |
| C4' | O4' | C1' | H1' | 92.7° | 78.5° |
| C3' | C4' | O4' | C1' | 0.9° | 40.5° |
| C4' | C3' | O3' | C2' | 114.3° | 114.7° |
| C4' | C3' | O3' | H3' | 121.5° | 122.5° |
| C4' | C3' | C2' | H3' | 121.0° | 118.6° |
| C4' | C3' | O3' | HO3' | 179.9° | 180.0° |
| C4' | C3' | C2' | O2' | 162.7° | 118.8° |
| C4' | C3' | C2' | C1' | 38.7° | 0.1° |
| C4' | C3' | C2' | H2' | 83.5° | 118.7° |
| H4' | C4' | O4' | C1' | 119.4° | 78.3° |
| H4' | C4' | C3' | O3' | 30.4° | 24.0° |
| H4' | C4' | C3' | C2' | 146.7° | 94.7° |
| H4' | C4' | C3' | H3' | 89.3° | 146.6° |
| O4' | C1' | C2' | C3' | 40.0° | 23.9° |
| O4' | C1' | C2' | O2' | 162.9° | 142.6° |
| O4' | C1' | C2' | N9 | 119.6° | 118.9° |
| O4' | C1' | C2' | H1' | 123.3° | 118.9° |
| O4' | C1' | C2' | H2' | 83.4° | 94.7° |
| O4' | C1' | N9 | H1' | 123.3° | 122.2° |
| O4' | C1' | N9 | C8 | 36.8° | 27.1° |
| O4' | C1' | N9 | C4 | 142.1° | 153.0° |
| O3' | C3' | C2' | H3' | 119.3° | 122.7° |
| O3' | C3' | C2' | O2' | 43.1° | 0.2° |
| O3' | C3' | C2' | C1' | 80.9° | 118.8° |
| O3' | C3' | C2' | H2' | 156.8° | 122.7° |
| C2' | C3' | O3' | HO3' | 65.6° | 65.4° |
| C3' | C2' | O2' | C1' | 114.7° | 114.8° |
| C3' | C2' | O2' | H2' | 123.3° | 122.6° |
| C3' | C2' | C1' | H2' | 123.4° | 118.6° |
| C3' | C2' | O2' | HO2' | 180.0° | 61.4° |
| C3' | C2' | C1' | N9 | 159.6° | 142.8° |
| C3' | C2' | C1' | H1' | 83.3° | 95.1° |
| H3' | C3' | O3' | HO3' | 58.5° | 57.4° |
| H3' | C3' | C2' | O2' | 76.2° | 122.5° |
| H3' | C3' | C2' | C1' | 159.8° | 118.5° |
| H3' | C3' | C2' | H2' | 37.5° | 0.0° |
| O2' | C2' | C1' | H2' | 113.7° | 122.6° |
| O2' | C2' | C1' | N9 | 77.5° | 98.5° |
| O2' | C2' | C1' | H1' | 39.6° | 23.7° |
| C1' | C2' | O2' | HO2' | 65.4° | 176.2° |
| C2' | C1' | N9 | H1' | 118.8° | 122.3° |
| C2' | C1' | N9 | C8 | 81.1° | 88.5° |
| C2' | C1' | N9 | C4 | 100.0° | 91.5° |
| H2' | C2' | O2' | HO2' | 56.7° | 61.2° |
| H2' | C2' | C1' | N9 | 36.2° | 24.2° |
| H2' | C2' | C1' | H1' | 153.3° | 146.4° |
| C1' | N9 | C8 | C4 | 179.1° | 179.9° |
| C1' | N9 | C8 | N7 | 178.7° | 180.0° |
| C1' | N9 | C8 | H8 | 1.4° | 0.0° |
| C1' | N9 | C4 | C5 | 178.5° | 179.8° |
| C1' | N9 | C4 | N3 | 1.0° | 0.1° |
| H1' | C1' | N9 | C8 | 160.1° | 149.3° |
| H1' | C1' | N9 | C4 | 18.8° | 30.8° |
| N9 | C8 | N7 | H8 | 180.0° | 180.0° |
| N9 | C8 | N7 | C5 | 0.0° | 0.3° |
| C8 | N9 | C4 | C5 | 0.6° | 0.2° |
| C8 | N9 | C4 | N3 | 180.0° | 179.9° |
| C4 | N9 | C8 | N7 | 0.4° | 0.0° |
| C4 | N9 | C8 | H8 | 179.6° | 180.0° |
| N9 | C4 | C5 | N7 | 0.5° | 0.3° |
| N9 | C4 | C5 | C6 | 179.3° | 179.6° |
| N9 | C4 | C5 | N3 | 179.6° | 179.9° |
| N9 | C4 | N3 | C2 | 179.5° | 180.0° |
| C8 | N7 | C5 | C6 | 179.5° | 179.5° |
| C8 | N7 | C5 | C4 | 0.3° | 0.4° |
| H8 | C8 | N7 | C5 | 179.9° | 179.7° |
| N7 | C5 | C6 | C4 | 179.7° | 179.0° |
| N7 | C5 | C6 | N6 | 0.3° | 0.8° |
| N7 | C5 | C6 | N1 | 179.9° | 179.6° |
| N7 | C5 | C4 | N3 | 179.9° | 179.7° |
| C5 | C6 | N6 | N1 | 179.8° | 179.6° |
| C5 | C6 | N6 | HN61 | 180.0° | 179.7° |
| C5 | C6 | N6 | HN62 | 54.8° | 0.7° |
| C5 | C6 | N1 | C2 | 0.0° | 0.3° |
| C6 | C5 | C4 | N3 | 0.3° | 0.5° |
| C4 | C5 | C6 | N6 | 179.5° | 179.8° |
| C4 | C5 | C6 | N1 | 0.3° | 0.6° |
| C5 | C4 | N3 | C2 | 0.1° | 0.1° |
| C6 | N6 | HN61 | HN62 | 125.3° | 179.6° |
| N6 | C6 | N1 | C2 | 179.8° | 179.9° |
| N1 | C6 | N6 | HN61 | 0.2° | 0.1° |
| N1 | C6 | N6 | HN62 | 125.4° | 179.8° |
| C6 | N1 | C2 | N3 | 0.3° | 0.0° |
| C6 | N1 | C2 | H2 | 179.6° | 179.9° |
| N1 | C2 | N3 | H2 | 180.0° | 179.9° |
| N1 | C2 | N3 | C4 | 0.4° | 0.1° |
| H2 | C2 | N3 | C4 | 179.6° | 180.0° |
