3DD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N9 | C8 | sing | 1.36Å | 1.36Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.35Å | Aromatic |
| N9 | C1' | sing | 1.47Å | 1.47Å | |
| C8 | N7 | doub | 1.30Å | 1.27Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N7 | C5 | sing | 1.36Å | 1.32Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.45Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.46Å | Aromatic |
| C6 | N6 | sing | 1.39Å | 1.38Å | |
| C6 | N1 | doub | 1.32Å | 1.37Å | Aromatic |
| N6 | HN61 | sing | 0.97Å | 1.00Å | |
| N6 | HN62 | sing | 0.97Å | 1.00Å | |
| N1 | C2 | sing | 1.32Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.37Å | 1.37Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.39Å | 1.36Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C1' | C2' | sing | 1.53Å | 1.51Å | |
| C1' | H1'1 | sing | 1.09Å | 1.10Å | |
| C1' | H1'2 | sing | 1.09Å | 1.10Å | |
| C2' | O2' | sing | 1.43Å | 1.43Å | |
| C2' | C3' | sing | 1.53Å | 1.57Å | |
| C2' | H2' | sing | 1.09Å | 1.10Å | |
| O2' | HO2' | sing | 0.97Å | 0.95Å | |
| C3' | O3' | sing | 1.43Å | 1.45Å | |
| C3' | C4' | sing | 1.51Å | 1.47Å | |
| C3' | H3' | sing | 1.09Å | 1.10Å | |
| O3' | HO3' | sing | 0.97Å | 0.95Å | |
| C4' | O4A | sing | 1.34Å | 1.19Å | |
| C4' | O4B | doub | 1.21Å | 1.36Å | |
| O4A | HO4A | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N9 | C4 | 107.4° | 107.3° |
| C8 | N9 | C1' | 121.2° | 126.3° |
| N9 | C8 | N7 | 112.1° | 110.0° |
| N9 | C8 | H8 | 123.9° | 124.9° |
| C4 | N9 | C1' | 131.4° | 126.3° |
| N9 | C4 | C5 | 104.0° | 106.1° |
| N9 | C4 | C3 | 135.7° | 135.2° |
| N9 | C1' | C2' | 115.0° | 109.5° |
| N9 | C1' | H1'1 | 106.4° | 109.5° |
| N9 | C1' | H1'2 | 107.7° | 109.5° |
| N7 | C8 | H8 | 124.0° | 125.0° |
| C8 | N7 | C5 | 109.4° | 109.6° |
| N7 | C5 | C6 | 134.4° | 134.5° |
| N7 | C5 | C4 | 107.2° | 106.9° |
| C6 | C5 | C4 | 118.4° | 118.5° |
| C5 | C6 | N6 | 120.9° | 120.0° |
| C5 | C6 | N1 | 117.4° | 120.0° |
| C5 | C4 | C3 | 120.3° | 118.6° |
| N6 | C6 | N1 | 121.7° | 120.0° |
| C6 | N6 | HN61 | 125.7° | 120.0° |
| C6 | N6 | HN62 | 108.6° | 120.0° |
| C6 | N1 | C2 | 122.3° | 122.3° |
| HN61 | N6 | HN62 | 125.7° | 120.0° |
| N1 | C2 | C3 | 121.7° | 121.5° |
| N1 | C2 | H2 | 119.2° | 119.3° |
| C3 | C2 | H2 | 119.1° | 119.2° |
| C2 | C3 | C4 | 119.8° | 119.1° |
| C2 | C3 | H3 | 120.1° | 120.5° |
| C4 | C3 | H3 | 120.1° | 120.4° |
| C2' | C1' | H1'1 | 106.4° | 109.5° |
| C2' | C1' | H1'2 | 107.7° | 109.5° |
| C1' | C2' | O2' | 109.3° | 109.5° |
| C1' | C2' | C3' | 110.9° | 109.5° |
| C1' | C2' | H2' | 108.6° | 109.4° |
| H1'1 | C1' | H1'2 | 113.9° | 109.5° |
| O2' | C2' | C3' | 109.5° | 109.5° |
| O2' | C2' | H2' | 110.1° | 109.5° |
| C2' | O2' | HO2' | 109.5° | 106.8° |
| C3' | C2' | H2' | 108.5° | 109.4° |
| C2' | C3' | O3' | 118.2° | 109.5° |
| C2' | C3' | C4' | 108.5° | 109.5° |
| C2' | C3' | H3' | 103.9° | 109.4° |
| O3' | C3' | C4' | 108.9° | 109.5° |
| O3' | C3' | H3' | 103.4° | 109.5° |
| C3' | O3' | HO3' | 109.5° | 106.8° |
| C4' | C3' | H3' | 114.1° | 109.5° |
| C3' | C4' | O4A | 118.7° | 120.0° |
| C3' | C4' | O4B | 120.6° | 120.0° |
| O4A | C4' | O4B | 120.7° | 120.0° |
| C4' | O4A | HO4A | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | N9 | C4 | C1' | 179.7° | 180.0° |
| N9 | C8 | N7 | H8 | 180.0° | 180.0° |
| N9 | C8 | N7 | C5 | 0.1° | 0.2° |
| C8 | N9 | C4 | C5 | 0.3° | 0.3° |
| C8 | N9 | C4 | C3 | 179.9° | 179.9° |
| C8 | N9 | C1' | C2' | 104.8° | 95.0° |
| C8 | N9 | C1' | H1'1 | 137.7° | 25.0° |
| C8 | N9 | C1' | H1'2 | 15.2° | 145.0° |
| C4 | N9 | C8 | N7 | 0.2° | 0.0° |
| C4 | N9 | C8 | H8 | 179.8° | 179.9° |
| N9 | C4 | C5 | N7 | 0.3° | 0.4° |
| N9 | C4 | C5 | C6 | 179.6° | 179.7° |
| N9 | C4 | C5 | C3 | 179.7° | 179.7° |
| N9 | C4 | C3 | C2 | 179.5° | 180.0° |
| N9 | C4 | C3 | H3 | 0.4° | 0.1° |
| C4 | N9 | C1' | C2' | 75.6° | 85.0° |
| C4 | N9 | C1' | H1'1 | 41.9° | 154.9° |
| C4 | N9 | C1' | H1'2 | 164.4° | 34.9° |
| C1' | N9 | C8 | N7 | 179.5° | 180.0° |
| C1' | N9 | C8 | H8 | 0.5° | 0.1° |
| C1' | N9 | C4 | C5 | 179.4° | 179.7° |
| C1' | N9 | C4 | C3 | 0.2° | 0.1° |
| N9 | C1' | C2' | H1'1 | 117.5° | 120.0° |
| N9 | C1' | C2' | H1'2 | 120.0° | 120.0° |
| N9 | C1' | H1'1 | H1'2 | 118.5° | 120.0° |
| N9 | C1' | C2' | O2' | 45.1° | 65.0° |
| N9 | C1' | C2' | C3' | 165.9° | 175.0° |
| N9 | C1' | C2' | H2' | 75.0° | 55.0° |
| C8 | N7 | C5 | C6 | 179.7° | 179.5° |
| C8 | N7 | C5 | C4 | 0.3° | 0.4° |
| H8 | C8 | N7 | C5 | 180.0° | 179.8° |
| N7 | C5 | C6 | C4 | 179.9° | 179.0° |
| N7 | C5 | C6 | N6 | 0.1° | 0.7° |
| N7 | C5 | C6 | N1 | 179.9° | 179.6° |
| N7 | C5 | C4 | C3 | 180.0° | 179.9° |
| C5 | C6 | N6 | N1 | 180.0° | 179.7° |
| C5 | C6 | N6 | HN61 | 0.0° | 179.7° |
| C5 | C6 | N6 | HN62 | 180.0° | 0.5° |
| C5 | C6 | N1 | C2 | 0.1° | 0.3° |
| C6 | C5 | C4 | C3 | 0.1° | 0.6° |
| C4 | C5 | C6 | N6 | 180.0° | 179.7° |
| C4 | C5 | C6 | N1 | 0.0° | 0.6° |
| C5 | C4 | C3 | C2 | 0.0° | 0.4° |
| C5 | C4 | C3 | H3 | 180.0° | 179.8° |
| C6 | N6 | HN61 | HN62 | 180.0° | 179.8° |
| N6 | C6 | N1 | C2 | 179.9° | 180.0° |
| N1 | C6 | N6 | HN61 | 179.9° | 0.0° |
| N1 | C6 | N6 | HN62 | 0.1° | 179.8° |
| C6 | N1 | C2 | C3 | 0.2° | 0.0° |
| C6 | N1 | C2 | H2 | 179.8° | 180.0° |
| N1 | C2 | C3 | H2 | 180.0° | 180.0° |
| N1 | C2 | C3 | C4 | 0.1° | 0.0° |
| N1 | C2 | C3 | H3 | 179.9° | 179.9° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | H3 | 0.2° | 0.1° |
| C2' | C1' | H1'1 | H1'2 | 118.5° | 120.0° |
| C1' | C2' | O2' | C3' | 121.7° | 120.0° |
| C1' | C2' | O2' | H2' | 119.2° | 120.0° |
| C1' | C2' | C3' | H2' | 119.2° | 120.0° |
| C1' | C2' | O2' | HO2' | 104.9° | 60.1° |
| C1' | C2' | C3' | O3' | 52.6° | 60.0° |
| C1' | C2' | C3' | C4' | 177.1° | 180.0° |
| C1' | C2' | C3' | H3' | 61.2° | 60.0° |
| H1'1 | C1' | C2' | O2' | 162.6° | 55.0° |
| H1'1 | C1' | C2' | C3' | 76.6° | 65.0° |
| H1'1 | C1' | C2' | H2' | 42.5° | 175.0° |
| H1'2 | C1' | C2' | O2' | 74.9° | 175.1° |
| H1'2 | C1' | C2' | C3' | 45.9° | 55.0° |
| H1'2 | C1' | C2' | H2' | 165.0° | 65.0° |
| O2' | C2' | C3' | H2' | 120.1° | 120.0° |
| O2' | C2' | C3' | O3' | 173.3° | 180.0° |
| O2' | C2' | C3' | C4' | 62.2° | 60.0° |
| O2' | C2' | C3' | H3' | 59.5° | 60.0° |
| C3' | C2' | O2' | HO2' | 16.8° | 60.0° |
| C2' | C3' | O3' | C4' | 124.3° | 120.0° |
| C2' | C3' | O3' | H3' | 114.0° | 120.0° |
| C2' | C3' | C4' | H3' | 115.3° | 120.0° |
| C2' | C3' | O3' | HO3' | 17.5° | 60.0° |
| C2' | C3' | C4' | O4A | 177.0° | 65.0° |
| C2' | C3' | C4' | O4B | 3.1° | 115.1° |
| H2' | C2' | O2' | HO2' | 135.9° | 180.0° |
| H2' | C2' | C3' | O3' | 66.6° | 60.0° |
| H2' | C2' | C3' | C4' | 57.9° | 60.0° |
| H2' | C2' | C3' | H3' | 179.6° | 179.9° |
| O3' | C3' | C4' | H3' | 114.9° | 120.0° |
| O3' | C3' | C4' | O4A | 47.2° | 175.0° |
| O3' | C3' | C4' | O4B | 132.9° | 4.9° |
| C4' | C3' | O3' | HO3' | 106.8° | 60.0° |
| C3' | C4' | O4A | O4B | 179.9° | 179.9° |
| C3' | C4' | O4A | HO4A | 179.9° | 180.0° |
| H3' | C3' | O3' | HO3' | 131.5° | 179.9° |
| H3' | C3' | C4' | O4A | 67.7° | 55.0° |
| H3' | C3' | C4' | O4B | 112.1° | 125.0° |
| O4B | C4' | O4A | HO4A | 0.0° | 0.0° |
