DUP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C4 | doub | 1.22Å | 1.25Å | |
| C4 | C5 | sing | 1.42Å | 1.40Å | Aromatic |
| C4 | N3 | sing | 1.35Å | 1.35Å | Aromatic |
| C5 | C6 | doub | 1.35Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | N1 | sing | 1.37Å | 1.36Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| N3 | C2 | sing | 1.35Å | 1.34Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| C2 | O2 | doub | 1.22Å | 1.25Å | |
| C2 | N1 | sing | 1.34Å | 1.39Å | Aromatic |
| N1 | C1' | sing | 1.46Å | 1.47Å | |
| C1' | C2' | sing | 1.54Å | 1.52Å | |
| C1' | O4' | sing | 1.44Å | 1.42Å | |
| 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 | 1.11Å | |
| C3' | O3' | sing | 1.43Å | 1.44Å | |
| C3' | C4' | sing | 1.55Å | 1.53Å | |
| C3' | H1 | sing | 1.09Å | 1.11Å | |
| O3' | H3' | sing | 0.97Å | 0.95Å | |
| O4' | C4' | sing | 1.45Å | 1.44Å | |
| C4' | C5' | sing | 1.53Å | 1.53Å | |
| C4' | H4' | sing | 1.09Å | 1.12Å | |
| C5' | O5' | sing | 1.43Å | 1.43Å | |
| C5' | H5'1 | sing | 1.09Å | 1.12Å | |
| C5' | H5'2 | sing | 1.09Å | 1.11Å | |
| O5' | PA | sing | 1.61Å | 1.62Å | |
| PA | O1A | doub | 1.48Å | 1.50Å | |
| PA | O2A | sing | 1.61Å | 1.51Å | |
| PA | N3A | sing | 1.68Å | 1.69Å | |
| O2A | H2A | sing | 0.97Å | 0.95Å | |
| N3A | PB | sing | 1.68Å | 1.67Å | |
| N3A | H3A | sing | 1.01Å | 1.02Å | |
| PB | O1B | doub | 1.48Å | 1.52Å | |
| PB | O2B | sing | 1.61Å | 1.48Å | |
| PB | O3B | sing | 1.61Å | 1.62Å | |
| O2B | H2B | sing | 0.97Å | 0.95Å | |
| O3B | PG | sing | 1.61Å | 1.62Å | |
| PG | O2G | doub | 1.48Å | 1.51Å | |
| PG | O1G | sing | 1.61Å | 1.52Å | |
| PG | O3G | sing | 1.61Å | 1.51Å | |
| O1G | H1G | sing | 0.97Å | 0.95Å | |
| O3G | H3G | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C4 | C5 | 122.1° | 120.3° |
| O4 | C4 | N3 | 118.8° | 120.4° |
| C5 | C4 | N3 | 119.1° | 119.4° |
| C4 | C5 | C6 | 118.2° | 119.1° |
| C4 | C5 | H5 | 121.5° | 120.5° |
| C4 | N3 | C2 | 122.9° | 120.3° |
| C4 | N3 | HN3 | 118.6° | 119.9° |
| C6 | C5 | H5 | 120.3° | 120.5° |
| C5 | C6 | N1 | 121.7° | 119.7° |
| C5 | C6 | H6 | 120.0° | 120.1° |
| N1 | C6 | H6 | 118.4° | 120.2° |
| C6 | N1 | C2 | 118.9° | 120.6° |
| C6 | N1 | C1' | 121.8° | 119.7° |
| C2 | N3 | HN3 | 118.4° | 119.8° |
| N3 | C2 | O2 | 119.7° | 119.5° |
| N3 | C2 | N1 | 119.2° | 120.9° |
| O2 | C2 | N1 | 121.1° | 119.6° |
| C2 | N1 | C1' | 119.3° | 119.7° |
| N1 | C1' | C2' | 110.6° | 110.4° |
| N1 | C1' | O4' | 108.8° | 110.4° |
| N1 | C1' | H1' | 108.2° | 110.4° |
| C2' | C1' | O4' | 106.6° | 104.8° |
| C2' | C1' | H1' | 110.4° | 110.4° |
| C1' | C2' | C3' | 105.0° | 104.1° |
| C1' | C2' | H2'1 | 113.8° | 110.5° |
| C1' | C2' | H2'2 | 113.8° | 110.5° |
| O4' | C1' | H1' | 112.2° | 110.3° |
| C1' | O4' | C4' | 111.1° | 105.4° |
| C3' | C2' | H2'1 | 113.9° | 110.5° |
| C3' | C2' | H2'2 | 113.9° | 110.5° |
| C2' | C3' | O3' | 112.0° | 110.5° |
| C2' | C3' | C4' | 102.6° | 104.2° |
| C2' | C3' | H1 | 114.3° | 110.5° |
| H2'1 | C2' | H2'2 | 96.6° | 110.6° |
| O3' | C3' | C4' | 114.9° | 110.5° |
| O3' | C3' | H1 | 102.0° | 110.5° |
| C3' | O3' | H3' | 112.0° | 106.8° |
| C4' | C3' | H1 | 111.5° | 110.5° |
| C3' | C4' | O4' | 104.7° | 104.7° |
| C3' | C4' | C5' | 115.3° | 110.7° |
| C3' | C4' | H4' | 109.8° | 110.3° |
| O4' | C4' | C5' | 112.2° | 110.4° |
| O4' | C4' | H4' | 113.0° | 110.4° |
| C5' | C4' | H4' | 102.0° | 110.3° |
| C4' | C5' | O5' | 111.6° | 109.5° |
| C4' | C5' | H5'1 | 111.4° | 109.4° |
| C4' | C5' | H5'2 | 111.4° | 109.5° |
| O5' | C5' | H5'1 | 111.4° | 109.5° |
| O5' | C5' | H5'2 | 111.4° | 109.5° |
| C5' | O5' | PA | 121.3° | 106.8° |
| H5'1 | C5' | H5'2 | 99.0° | 109.5° |
| O5' | PA | O1A | 107.0° | 109.5° |
| O5' | PA | O2A | 105.1° | 109.5° |
| O5' | PA | N3A | 103.8° | 109.5° |
| O1A | PA | O2A | 119.8° | 109.4° |
| O1A | PA | N3A | 111.5° | 109.5° |
| O2A | PA | N3A | 108.2° | 109.5° |
| PA | O2A | H2A | 105.1° | 106.8° |
| PA | N3A | PB | 125.3° | 106.7° |
| PA | N3A | H3A | 106.6° | 106.7° |
| PB | N3A | H3A | 106.6° | 106.7° |
| N3A | PB | O1B | 109.1° | 109.4° |
| N3A | PB | O2B | 106.8° | 109.5° |
| N3A | PB | O3B | 104.3° | 109.5° |
| O1B | PB | O2B | 115.5° | 109.5° |
| O1B | PB | O3B | 112.0° | 109.5° |
| O2B | PB | O3B | 108.4° | 109.4° |
| PB | O2B | H2B | 106.8° | 106.8° |
| PB | O3B | PG | 125.7° | 106.8° |
| O3B | PG | O2G | 112.9° | 109.5° |
| O3B | PG | O1G | 107.1° | 109.5° |
| O3B | PG | O3G | 104.3° | 109.5° |
| O2G | PG | O1G | 109.6° | 109.5° |
| O2G | PG | O3G | 109.8° | 109.5° |
| O1G | PG | O3G | 113.1° | 109.5° |
| PG | O1G | H1G | 107.1° | 106.7° |
| PG | O3G | H3G | 104.3° | 106.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C4 | C5 | N3 | 179.3° | 179.9° |
| O4 | C4 | C5 | C6 | 180.0° | 180.0° |
| O4 | C4 | C5 | H5 | 0.0° | 0.0° |
| O4 | C4 | N3 | C2 | 179.6° | 179.7° |
| O4 | C4 | N3 | HN3 | 0.4° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | N1 | 0.2° | 0.1° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| C5 | C4 | N3 | C2 | 0.2° | 0.3° |
| C5 | C4 | N3 | HN3 | 179.8° | 180.0° |
| N3 | C4 | C5 | C6 | 0.7° | 0.1° |
| N3 | C4 | C5 | H5 | 179.3° | 180.0° |
| C4 | N3 | C2 | HN3 | 180.0° | 179.7° |
| C4 | N3 | C2 | O2 | 178.5° | 180.0° |
| C4 | N3 | C2 | N1 | 0.7° | 0.5° |
| C5 | C6 | N1 | H6 | 180.0° | 179.9° |
| C5 | C6 | N1 | C2 | 0.7° | 0.2° |
| C5 | C6 | N1 | C1' | 179.0° | 180.0° |
| H5 | C5 | C6 | N1 | 179.8° | 180.0° |
| H5 | C5 | C6 | H6 | 0.2° | 0.1° |
| C6 | N1 | C2 | N3 | 1.2° | 0.5° |
| C6 | N1 | C2 | O2 | 178.0° | 180.0° |
| C6 | N1 | C2 | C1' | 178.4° | 179.8° |
| C6 | N1 | C1' | C2' | 73.8° | 120.0° |
| C6 | N1 | C1' | O4' | 43.0° | 124.6° |
| C6 | N1 | C1' | H1' | 165.1° | 2.3° |
| H6 | C6 | N1 | C2 | 179.3° | 179.8° |
| H6 | C6 | N1 | C1' | 1.0° | 0.0° |
| N3 | C2 | O2 | N1 | 179.2° | 179.5° |
| N3 | C2 | N1 | C1' | 179.5° | 179.7° |
| HN3 | N3 | C2 | O2 | 1.5° | 0.3° |
| HN3 | N3 | C2 | N1 | 179.3° | 179.8° |
| O2 | C2 | N1 | C1' | 0.4° | 0.2° |
| C2 | N1 | C1' | C2' | 104.5° | 60.2° |
| C2 | N1 | C1' | O4' | 138.7° | 55.2° |
| C2 | N1 | C1' | H1' | 16.6° | 177.5° |
| N1 | C1' | C2' | O4' | 118.1° | 118.9° |
| N1 | C1' | C2' | H1' | 119.8° | 122.3° |
| N1 | C1' | O4' | H1' | 119.7° | 122.3° |
| N1 | C1' | C2' | C3' | 100.9° | 142.9° |
| N1 | C1' | C2' | H2'1 | 133.8° | 24.3° |
| N1 | C1' | C2' | H2'2 | 24.4° | 98.5° |
| N1 | C1' | O4' | C4' | 122.0° | 159.3° |
| C2' | C1' | O4' | H1' | 121.0° | 118.8° |
| C1' | C2' | C3' | H2'1 | 125.2° | 118.7° |
| C1' | C2' | C3' | H2'2 | 125.2° | 118.7° |
| C1' | C2' | H2'1 | H2'2 | 119.7° | 122.7° |
| C1' | C2' | C3' | O3' | 152.7° | 118.6° |
| C1' | C2' | C3' | C4' | 29.0° | 0.1° |
| C1' | C2' | C3' | H1 | 91.9° | 118.7° |
| C2' | C1' | O4' | C4' | 2.7° | 40.4° |
| O4' | C1' | C2' | C3' | 17.2° | 24.0° |
| O4' | C1' | C2' | H2'1 | 108.1° | 94.6° |
| O4' | C1' | C2' | H2'2 | 142.5° | 142.6° |
| C1' | O4' | C4' | C3' | 21.3° | 40.3° |
| C1' | O4' | C4' | C5' | 147.0° | 159.4° |
| C1' | O4' | C4' | H4' | 98.3° | 78.3° |
| H1' | C1' | C2' | C3' | 139.3° | 94.8° |
| H1' | C1' | C2' | H2'1 | 14.0° | 146.6° |
| H1' | C1' | C2' | H2'2 | 95.4° | 23.8° |
| H1' | C1' | O4' | C4' | 118.3° | 78.4° |
| C3' | C2' | H2'1 | H2'2 | 119.9° | 122.6° |
| C2' | C3' | O3' | C4' | 116.6° | 114.8° |
| C2' | C3' | O3' | H1 | 122.7° | 122.7° |
| C2' | C3' | C4' | H1 | 122.8° | 118.7° |
| C2' | C3' | O3' | H3' | 180.0° | 63.3° |
| C2' | C3' | C4' | O4' | 30.6° | 23.8° |
| C2' | C3' | C4' | C5' | 154.4° | 142.7° |
| C2' | C3' | C4' | H4' | 91.0° | 94.9° |
| H2'1 | C2' | C3' | O3' | 27.5° | 122.7° |
| H2'1 | C2' | C3' | C4' | 96.3° | 118.6° |
| H2'1 | C2' | C3' | H1 | 142.8° | 0.0° |
| H2'2 | C2' | C3' | O3' | 82.1° | 0.0° |
| H2'2 | C2' | C3' | C4' | 154.2° | 118.8° |
| H2'2 | C2' | C3' | H1 | 33.3° | 122.6° |
| O3' | C3' | C4' | H1 | 115.4° | 122.6° |
| O3' | C3' | C4' | O4' | 152.5° | 142.5° |
| O3' | C3' | C4' | C5' | 83.7° | 98.6° |
| O3' | C3' | C4' | H4' | 30.8° | 23.8° |
| C4' | C3' | O3' | H3' | 63.4° | 178.1° |
| C3' | C4' | O4' | C5' | 125.8° | 119.1° |
| C3' | C4' | O4' | H4' | 119.5° | 118.7° |
| C3' | C4' | C5' | H4' | 119.0° | 122.4° |
| C3' | C4' | C5' | O5' | 55.2° | 176.9° |
| C3' | C4' | C5' | H5'1 | 179.6° | 63.1° |
| C3' | C4' | C5' | H5'2 | 70.1° | 56.9° |
| H1 | C3' | O3' | H3' | 57.3° | 59.3° |
| H1 | C3' | C4' | O4' | 92.2° | 94.9° |
| H1 | C3' | C4' | C5' | 31.6° | 24.0° |
| H1 | C3' | C4' | H4' | 146.2° | 146.4° |
| O4' | C4' | C5' | H4' | 121.3° | 122.2° |
| O4' | C4' | C5' | O5' | 64.6° | 61.5° |
| O4' | C4' | C5' | H5'1 | 60.6° | 178.5° |
| O4' | C4' | C5' | H5'2 | 170.1° | 58.5° |
| C4' | C5' | O5' | H5'1 | 125.2° | 119.9° |
| C4' | C5' | O5' | H5'2 | 125.3° | 120.0° |
| C4' | C5' | H5'1 | H5'2 | 117.3° | 120.0° |
| C4' | C5' | O5' | PA | 168.2° | 180.0° |
| H4' | C4' | C5' | O5' | 174.1° | 60.7° |
| H4' | C4' | C5' | H5'1 | 60.6° | 59.3° |
| H4' | C4' | C5' | H5'2 | 48.9° | 179.2° |
| O5' | C5' | H5'1 | H5'2 | 117.4° | 120.1° |
| C5' | O5' | PA | O1A | 52.3° | 60.0° |
| C5' | O5' | PA | O2A | 179.3° | 179.9° |
| C5' | O5' | PA | N3A | 65.7° | 60.0° |
| H5'1 | C5' | O5' | PA | 43.0° | 60.1° |
| H5'2 | C5' | O5' | PA | 66.5° | 60.0° |
| O5' | PA | O1A | O2A | 119.3° | 120.0° |
| O5' | PA | O1A | N3A | 112.9° | 120.0° |
| O5' | PA | O2A | N3A | 110.5° | 120.0° |
| O5' | PA | O2A | H2A | 180.0° | 60.0° |
| O5' | PA | N3A | PB | 125.2° | 180.0° |
| O5' | PA | N3A | H3A | 0.1° | 66.2° |
| O1A | PA | O2A | N3A | 129.2° | 120.0° |
| O1A | PA | O2A | H2A | 59.8° | 179.9° |
| O1A | PA | N3A | PB | 10.3° | 60.0° |
| O1A | PA | N3A | H3A | 114.9° | 173.8° |
| O2A | PA | N3A | PB | 123.5° | 60.0° |
| O2A | PA | N3A | H3A | 111.3° | 53.8° |
| N3A | PA | O2A | H2A | 69.5° | 60.0° |
| PA | N3A | PB | H3A | 125.3° | 113.8° |
| PA | N3A | PB | O1B | 26.0° | 60.0° |
| PA | N3A | PB | O2B | 151.5° | 60.0° |
| PA | N3A | PB | O3B | 93.8° | 179.9° |
| N3A | PB | O1B | O2B | 120.3° | 120.0° |
| N3A | PB | O1B | O3B | 114.9° | 120.0° |
| N3A | PB | O2B | O3B | 111.8° | 120.0° |
| N3A | PB | O2B | H2B | 180.0° | 60.0° |
| N3A | PB | O3B | PG | 111.3° | 180.0° |
| H3A | N3A | PB | O1B | 151.3° | 173.8° |
| H3A | N3A | PB | O2B | 83.2° | 53.8° |
| H3A | N3A | PB | O3B | 31.5° | 66.2° |
| O1B | PB | O2B | O3B | 126.6° | 120.0° |
| O1B | PB | O2B | H2B | 58.4° | 180.0° |
| O1B | PB | O3B | PG | 6.5° | 60.0° |
| O2B | PB | O3B | PG | 135.2° | 60.0° |
| O3B | PB | O2B | H2B | 68.2° | 60.0° |
| PB | O3B | PG | O2G | 33.5° | 60.0° |
| PB | O3B | PG | O1G | 87.2° | 180.0° |
| PB | O3B | PG | O3G | 152.6° | 60.0° |
| O3B | PG | O2G | O1G | 119.3° | 120.0° |
| O3B | PG | O2G | O3G | 115.9° | 120.0° |
| O3B | PG | O1G | O3G | 114.3° | 120.0° |
| O3B | PG | O1G | H1G | 179.9° | 180.0° |
| O3B | PG | O3G | H3G | 180.0° | 60.0° |
| O2G | PG | O1G | O3G | 122.9° | 120.0° |
| O2G | PG | O1G | H1G | 57.2° | 60.0° |
| O2G | PG | O3G | H3G | 58.8° | 180.0° |
| O1G | PG | O3G | H3G | 64.0° | 60.0° |
| O3G | PG | O1G | H1G | 65.7° | 60.0° |
