DUN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.34Å | 1.38Å | Aromatic |
| N1 | C6 | sing | 1.37Å | 1.35Å | Aromatic |
| N1 | C1' | sing | 1.47Å | 1.46Å | |
| C2 | N3 | sing | 1.35Å | 1.34Å | Aromatic |
| C2 | O2 | doub | 1.22Å | 1.26Å | |
| N3 | C4 | sing | 1.35Å | 1.36Å | Aromatic |
| N3 | H3 | sing | 0.97Å | 1.02Å | |
| C4 | C5 | sing | 1.42Å | 1.40Å | Aromatic |
| C4 | O4 | doub | 1.22Å | 1.24Å | |
| C5 | C6 | doub | 1.35Å | 1.36Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C1' | C2' | sing | 1.54Å | 1.51Å | |
| C1' | O4' | sing | 1.44Å | 1.43Å | |
| C1' | H1' | sing | 1.09Å | 1.12Å | |
| C2' | C3' | sing | 1.55Å | 1.51Å | |
| C2' | H2'1 | sing | 1.09Å | 1.11Å | |
| C2' | H2'2 | sing | 1.09Å | 1.12Å | |
| C3' | C4' | sing | 1.54Å | 1.54Å | |
| C3' | O3' | sing | 1.43Å | 1.45Å | |
| C3' | H3' | sing | 1.09Å | 1.11Å | |
| C4' | O4' | sing | 1.45Å | 1.43Å | |
| C4' | C5' | sing | 1.53Å | 1.51Å | |
| C4' | H4' | sing | 1.09Å | 1.12Å | |
| O3' | HA | sing | 0.97Å | 0.95Å | |
| C5' | O5' | sing | 1.43Å | 1.46Å | |
| C5' | H5'1 | sing | 1.09Å | 1.11Å | |
| C5' | H5'2 | sing | 1.09Å | 1.12Å | |
| O5' | PA | sing | 1.61Å | 1.59Å | |
| PA | O1A | sing | 1.61Å | 1.51Å | |
| PA | O2A | doub | 1.48Å | 1.51Å | |
| PA | N3A | sing | 1.68Å | 1.69Å | |
| O1A | H1A | sing | 0.97Å | 0.95Å | |
| PB | O1B | sing | 1.61Å | 1.54Å | |
| PB | O2B | doub | 1.48Å | 1.49Å | |
| PB | O3B | sing | 1.61Å | 1.54Å | |
| PB | N3A | sing | 1.68Å | 1.65Å | |
| O1B | H1B | sing | 0.97Å | 0.95Å | |
| O3B | H3B | sing | 0.97Å | 0.95Å | |
| N3A | H3A | sing | 1.01Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 118.4° | 120.6° |
| C2 | N1 | C1' | 119.6° | 119.7° |
| N1 | C2 | N3 | 118.5° | 120.9° |
| N1 | C2 | O2 | 117.7° | 119.5° |
| C6 | N1 | C1' | 122.0° | 119.7° |
| N1 | C6 | C5 | 123.6° | 119.7° |
| N1 | C6 | H6 | 118.2° | 120.2° |
| N1 | C1' | C2' | 115.4° | 110.4° |
| N1 | C1' | O4' | 111.1° | 110.5° |
| N1 | C1' | H1' | 107.5° | 110.3° |
| N3 | C2 | O2 | 123.7° | 119.6° |
| C2 | N3 | C4 | 124.1° | 120.3° |
| C2 | N3 | H3 | 117.9° | 119.9° |
| C4 | N3 | H3 | 117.9° | 119.8° |
| N3 | C4 | C5 | 117.4° | 119.4° |
| N3 | C4 | O4 | 121.7° | 120.3° |
| C5 | C4 | O4 | 120.9° | 120.3° |
| C4 | C5 | C6 | 118.0° | 119.1° |
| C4 | C5 | H5 | 121.0° | 120.5° |
| C6 | C5 | H5 | 121.0° | 120.4° |
| C5 | C6 | H6 | 118.2° | 120.1° |
| C2' | C1' | O4' | 107.5° | 104.8° |
| C2' | C1' | H1' | 107.6° | 110.3° |
| C1' | C2' | C3' | 103.4° | 104.1° |
| C1' | C2' | H2'1 | 114.5° | 110.5° |
| C1' | C2' | H2'2 | 114.5° | 110.6° |
| O4' | C1' | H1' | 107.5° | 110.4° |
| C1' | O4' | C4' | 107.6° | 105.3° |
| C3' | C2' | H2'1 | 114.5° | 110.5° |
| C3' | C2' | H2'2 | 114.5° | 110.5° |
| C2' | C3' | C4' | 105.8° | 104.2° |
| C2' | C3' | O3' | 108.6° | 110.5° |
| C2' | C3' | H3' | 110.8° | 110.6° |
| H2'1 | C2' | H2'2 | 96.0° | 110.5° |
| C4' | C3' | O3' | 109.9° | 110.5° |
| C4' | C3' | H3' | 110.8° | 110.5° |
| C3' | C4' | O4' | 106.8° | 104.7° |
| C3' | C4' | C5' | 116.1° | 110.7° |
| C3' | C4' | H4' | 108.3° | 110.3° |
| O3' | C3' | H3' | 110.8° | 110.5° |
| C3' | O3' | HA | 108.6° | 106.8° |
| O4' | C4' | C5' | 108.9° | 110.3° |
| O4' | C4' | H4' | 108.3° | 110.3° |
| C5' | C4' | H4' | 108.3° | 110.3° |
| C4' | C5' | O5' | 108.2° | 109.5° |
| C4' | C5' | H5'1 | 112.7° | 109.4° |
| C4' | C5' | H5'2 | 112.7° | 109.5° |
| O5' | C5' | H5'1 | 112.7° | 109.4° |
| O5' | C5' | H5'2 | 112.7° | 109.5° |
| C5' | O5' | PA | 119.2° | 106.8° |
| H5'1 | C5' | H5'2 | 97.8° | 109.5° |
| O5' | PA | O1A | 109.7° | 109.5° |
| O5' | PA | O2A | 102.4° | 109.5° |
| O5' | PA | N3A | 107.6° | 109.5° |
| O1A | PA | O2A | 118.5° | 109.4° |
| O1A | PA | N3A | 111.3° | 109.5° |
| PA | O1A | H1A | 109.8° | 106.8° |
| O2A | PA | N3A | 106.5° | 109.4° |
| PA | N3A | PB | 124.2° | 106.7° |
| PA | N3A | H3A | 117.9° | 106.7° |
| O1B | PB | O2B | 111.8° | 109.4° |
| O1B | PB | O3B | 111.8° | 109.5° |
| O1B | PB | N3A | 102.0° | 109.5° |
| PB | O1B | H1B | 111.8° | 106.8° |
| O2B | PB | O3B | 113.6° | 109.5° |
| O2B | PB | N3A | 107.0° | 109.5° |
| O3B | PB | N3A | 109.8° | 109.5° |
| PB | O3B | H3B | 111.9° | 106.8° |
| PB | N3A | H3A | 117.9° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C6 | C1' | 177.9° | 179.7° |
| N1 | C2 | N3 | O2 | 179.3° | 179.5° |
| N1 | C2 | N3 | C4 | 0.3° | 0.4° |
| N1 | C2 | N3 | H3 | 179.7° | 179.7° |
| C2 | N1 | C6 | C5 | 1.4° | 0.3° |
| C2 | N1 | C6 | H6 | 178.6° | 179.7° |
| C2 | N1 | C1' | C2' | 61.4° | 60.3° |
| C2 | N1 | C1' | O4' | 176.0° | 55.2° |
| C2 | N1 | C1' | H1' | 58.6° | 177.5° |
| C6 | N1 | C2 | N3 | 0.3° | 0.5° |
| C6 | N1 | C2 | O2 | 179.7° | 180.0° |
| N1 | C6 | C5 | C4 | 1.8° | 0.0° |
| N1 | C6 | C5 | H6 | 180.0° | 180.0° |
| N1 | C6 | C5 | H5 | 178.2° | 179.9° |
| C6 | N1 | C1' | C2' | 120.7° | 120.0° |
| C6 | N1 | C1' | O4' | 1.9° | 124.5° |
| C6 | N1 | C1' | H1' | 119.3° | 2.2° |
| C1' | N1 | C2 | N3 | 178.3° | 179.8° |
| C1' | N1 | C2 | O2 | 2.3° | 0.3° |
| C1' | N1 | C6 | C5 | 179.3° | 180.0° |
| C1' | N1 | C6 | H6 | 0.7° | 0.0° |
| N1 | C1' | C2' | O4' | 124.5° | 118.9° |
| N1 | C1' | C2' | H1' | 120.0° | 122.2° |
| N1 | C1' | O4' | H1' | 117.4° | 122.3° |
| N1 | C1' | C2' | C3' | 151.3° | 142.9° |
| N1 | C1' | C2' | H2'1 | 26.1° | 24.3° |
| N1 | C1' | C2' | H2'2 | 83.4° | 98.4° |
| N1 | C1' | O4' | C4' | 158.3° | 159.3° |
| C2 | N3 | C4 | H3 | 180.0° | 179.8° |
| C2 | N3 | C4 | C5 | 0.1° | 0.1° |
| C2 | N3 | C4 | O4 | 179.5° | 179.8° |
| O2 | C2 | N3 | C4 | 179.0° | 180.0° |
| O2 | C2 | N3 | H3 | 1.0° | 0.2° |
| N3 | C4 | C5 | O4 | 179.6° | 179.9° |
| N3 | C4 | C5 | C6 | 1.1° | 0.1° |
| N3 | C4 | C5 | H5 | 178.9° | 180.0° |
| H3 | N3 | C4 | C5 | 179.9° | 180.0° |
| H3 | N3 | C4 | O4 | 0.5° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 178.2° | 180.0° |
| O4 | C4 | C5 | C6 | 178.6° | 180.0° |
| O4 | C4 | C5 | H5 | 1.5° | 0.1° |
| H5 | C5 | C6 | H6 | 1.8° | 0.0° |
| C2' | C1' | O4' | H1' | 115.5° | 118.8° |
| C1' | C2' | C3' | H2'1 | 125.3° | 118.6° |
| C1' | C2' | C3' | H2'2 | 125.3° | 118.7° |
| C1' | C2' | H2'1 | H2'2 | 120.4° | 122.7° |
| C1' | C2' | C3' | C4' | 12.8° | 0.0° |
| C1' | C2' | C3' | O3' | 105.1° | 118.6° |
| C1' | C2' | C3' | H3' | 132.9° | 118.8° |
| C2' | C1' | O4' | C4' | 31.2° | 40.4° |
| O4' | C1' | C2' | C3' | 26.8° | 24.0° |
| O4' | C1' | C2' | H2'1 | 98.4° | 94.7° |
| O4' | C1' | C2' | H2'2 | 152.1° | 142.7° |
| C1' | O4' | C4' | C3' | 22.2° | 40.3° |
| C1' | O4' | C4' | C5' | 148.3° | 159.5° |
| C1' | O4' | C4' | H4' | 94.2° | 78.3° |
| H1' | C1' | C2' | C3' | 88.7° | 94.9° |
| H1' | C1' | C2' | H2'1 | 146.1° | 146.5° |
| H1' | C1' | C2' | H2'2 | 36.6° | 23.8° |
| H1' | C1' | O4' | C4' | 84.3° | 78.4° |
| C3' | C2' | H2'1 | H2'2 | 120.4° | 122.7° |
| C2' | C3' | C4' | O3' | 117.0° | 118.7° |
| C2' | C3' | C4' | H3' | 120.2° | 118.8° |
| C2' | C3' | O3' | H3' | 122.0° | 122.6° |
| C2' | C3' | C4' | O4' | 5.0° | 23.8° |
| C2' | C3' | C4' | C5' | 126.6° | 142.7° |
| C2' | C3' | C4' | H4' | 111.4° | 94.9° |
| C2' | C3' | O3' | HA | 180.0° | 63.4° |
| H2'1 | C2' | C3' | C4' | 112.5° | 118.6° |
| H2'1 | C2' | C3' | O3' | 129.7° | 122.7° |
| H2'1 | C2' | C3' | H3' | 7.7° | 0.2° |
| H2'2 | C2' | C3' | C4' | 138.1° | 118.7° |
| H2'2 | C2' | C3' | O3' | 20.2° | 0.1° |
| H2'2 | C2' | C3' | H3' | 101.8° | 122.5° |
| C4' | C3' | O3' | H3' | 122.8° | 122.6° |
| C3' | C4' | O4' | C5' | 126.1° | 119.1° |
| C3' | C4' | O4' | H4' | 116.4° | 118.7° |
| C3' | C4' | C5' | H4' | 121.9° | 122.4° |
| C4' | C3' | O3' | HA | 64.8° | 178.2° |
| C3' | C4' | C5' | O5' | 178.7° | 176.9° |
| C3' | C4' | C5' | H5'1 | 53.4° | 63.2° |
| C3' | C4' | C5' | H5'2 | 56.0° | 56.8° |
| O3' | C3' | C4' | O4' | 122.0° | 142.5° |
| O3' | C3' | C4' | C5' | 116.3° | 98.6° |
| O3' | C3' | C4' | H4' | 5.6° | 23.8° |
| H3' | C3' | C4' | O4' | 115.2° | 95.0° |
| H3' | C3' | C4' | C5' | 6.5° | 23.9° |
| H3' | C3' | C4' | H4' | 128.4° | 146.4° |
| H3' | C3' | O3' | HA | 58.0° | 59.3° |
| O4' | C4' | C5' | H4' | 117.5° | 122.2° |
| O4' | C4' | C5' | O5' | 58.2° | 61.5° |
| O4' | C4' | C5' | H5'1 | 67.1° | 178.6° |
| O4' | C4' | C5' | H5'2 | 176.6° | 58.6° |
| C4' | C5' | O5' | H5'1 | 125.2° | 120.0° |
| C4' | C5' | O5' | H5'2 | 125.2° | 120.1° |
| C4' | C5' | H5'1 | H5'2 | 118.6° | 120.0° |
| C4' | C5' | O5' | PA | 174.1° | 180.0° |
| H4' | C4' | C5' | O5' | 59.4° | 60.7° |
| H4' | C4' | C5' | H5'1 | 175.3° | 59.2° |
| H4' | C4' | C5' | H5'2 | 65.9° | 179.2° |
| O5' | C5' | H5'1 | H5'2 | 118.6° | 120.0° |
| C5' | O5' | PA | O1A | 31.7° | 180.0° |
| C5' | O5' | PA | O2A | 158.4° | 60.0° |
| C5' | O5' | PA | N3A | 89.6° | 60.0° |
| H5'1 | C5' | O5' | PA | 60.7° | 60.0° |
| H5'2 | C5' | O5' | PA | 48.8° | 59.9° |
| O5' | PA | O1A | O2A | 117.0° | 120.0° |
| O5' | PA | O1A | N3A | 119.1° | 120.1° |
| O5' | PA | O2A | N3A | 112.9° | 120.0° |
| O5' | PA | O1A | H1A | 180.0° | 60.0° |
| O5' | PA | N3A | PB | 67.8° | 180.0° |
| O5' | PA | N3A | H3A | 112.2° | 66.2° |
| O1A | PA | O2A | N3A | 126.3° | 120.0° |
| O1A | PA | N3A | PB | 52.5° | 60.0° |
| O1A | PA | N3A | H3A | 127.5° | 173.8° |
| O2A | PA | O1A | H1A | 62.9° | 180.0° |
| O2A | PA | N3A | PB | 177.1° | 60.0° |
| O2A | PA | N3A | H3A | 2.9° | 53.8° |
| N3A | PA | O1A | H1A | 61.0° | 60.0° |
| PA | N3A | PB | O1B | 80.3° | 180.0° |
| PA | N3A | PB | O2B | 162.1° | 60.0° |
| PA | N3A | PB | O3B | 38.4° | 60.0° |
| PA | N3A | PB | H3A | 180.0° | 113.8° |
| O1B | PB | O2B | O3B | 127.8° | 120.0° |
| O1B | PB | O2B | N3A | 110.8° | 120.0° |
| O1B | PB | O3B | N3A | 112.4° | 120.0° |
| O1B | PB | O3B | H3B | 180.0° | 60.0° |
| O1B | PB | N3A | H3A | 99.7° | 66.2° |
| O2B | PB | O3B | N3A | 119.8° | 120.1° |
| O2B | PB | O1B | H1B | 180.0° | 60.0° |
| O2B | PB | O3B | H3B | 52.2° | 180.0° |
| O2B | PB | N3A | H3A | 17.9° | 53.8° |
| O3B | PB | O1B | H1B | 51.3° | 60.0° |
| O3B | PB | N3A | H3A | 141.6° | 173.8° |
| N3A | PB | O1B | H1B | 66.0° | 180.0° |
| N3A | PB | O3B | H3B | 67.5° | 60.0° |
