IDJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N5 | sing | 1.47Å | 1.45Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| N5 | C5 | sing | 1.47Å | 1.45Å | |
| O2 | C2 | sing | 1.43Å | 1.44Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C6 | O6A | doub | 1.21Å | 1.25Å | |
| C6 | O6B | sing | 1.34Å | 1.25Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C4 | O4 | sing | 1.43Å | 1.44Å | |
| O6B | H1 | sing | 0.97Å | 0.95Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| N5 | H3 | sing | 1.01Å | 1.00Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| O4 | H6 | sing | 0.97Å | 0.95Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| O3 | H8 | sing | 0.97Å | 0.95Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| O2 | H10 | sing | 0.97Å | 0.95Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C1 | C2 | 112.4° | 109.5° |
| C1 | N5 | C5 | 118.7° | 111.2° |
| C1 | N5 | H3 | 107.1° | 111.0° |
| N5 | C1 | H11 | 108.7° | 109.5° |
| N5 | C1 | H12 | 108.7° | 109.5° |
| C1 | C2 | O2 | 108.3° | 109.5° |
| C1 | C2 | C3 | 117.0° | 109.3° |
| C1 | C2 | H9 | 107.5° | 109.5° |
| C2 | C1 | H11 | 108.7° | 109.5° |
| C2 | C1 | H12 | 108.7° | 109.4° |
| N5 | C5 | C6 | 112.2° | 109.5° |
| N5 | C5 | C4 | 111.5° | 109.5° |
| N5 | C5 | H2 | 107.6° | 109.5° |
| C5 | N5 | H3 | 107.1° | 111.0° |
| O2 | C2 | C3 | 107.4° | 109.5° |
| O2 | C2 | H9 | 108.8° | 109.5° |
| C2 | O2 | H10 | 109.5° | 114.0° |
| C2 | C3 | C4 | 119.0° | 109.2° |
| C2 | C3 | O3 | 108.9° | 109.5° |
| C2 | C3 | H7 | 105.9° | 109.5° |
| C3 | C2 | H9 | 107.5° | 109.5° |
| C6 | C5 | C4 | 111.5° | 109.5° |
| C5 | C6 | O6A | 119.3° | 120.0° |
| C5 | C6 | O6B | 117.5° | 120.0° |
| C6 | C5 | H2 | 107.0° | 109.4° |
| C5 | C4 | C3 | 114.7° | 109.3° |
| C5 | C4 | O4 | 112.2° | 109.5° |
| C4 | C5 | H2 | 106.6° | 109.4° |
| C5 | C4 | H5 | 106.7° | 109.5° |
| O6A | C6 | O6B | 123.2° | 120.0° |
| C6 | O6B | H1 | 109.5° | 117.0° |
| C4 | C3 | O3 | 109.2° | 109.6° |
| C3 | C4 | O4 | 108.1° | 109.5° |
| C3 | C4 | H5 | 106.8° | 109.5° |
| C4 | C3 | H7 | 106.0° | 109.5° |
| O3 | C3 | H7 | 107.2° | 109.5° |
| C3 | O3 | H8 | 109.5° | 114.0° |
| O4 | C4 | H5 | 108.0° | 109.5° |
| C4 | O4 | H6 | 109.5° | 114.0° |
| H11 | C1 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C1 | C2 | H11 | 120.5° | 120.0° |
| N5 | C1 | C2 | H12 | 120.4° | 120.0° |
| C1 | N5 | C5 | H3 | 121.3° | 124.1° |
| N5 | C1 | C2 | O2 | 117.4° | 60.8° |
| N5 | C1 | C2 | C3 | 4.1° | 59.1° |
| C1 | N5 | C5 | C6 | 173.5° | 178.2° |
| C1 | N5 | C5 | C4 | 60.5° | 61.7° |
| C1 | N5 | C5 | H2 | 56.1° | 58.2° |
| N5 | C1 | C2 | H9 | 125.2° | 179.1° |
| N5 | C1 | H11 | H12 | 118.6° | 120.0° |
| C2 | C1 | N5 | C5 | 47.8° | 61.7° |
| C1 | C2 | O2 | C3 | 127.3° | 119.8° |
| C1 | C2 | O2 | H9 | 116.6° | 120.1° |
| C1 | C2 | C3 | H9 | 121.0° | 119.9° |
| C1 | C2 | C3 | C4 | 23.5° | 57.7° |
| C1 | C2 | C3 | O3 | 149.5° | 62.3° |
| C2 | C1 | N5 | H3 | 169.1° | 174.2° |
| C1 | C2 | C3 | H7 | 95.5° | 177.6° |
| C1 | C2 | O2 | H10 | 180.0° | 60.2° |
| C2 | C1 | H11 | H12 | 118.7° | 119.9° |
| N5 | C5 | C6 | C4 | 126.0° | 120.0° |
| N5 | C5 | C6 | H2 | 117.8° | 120.0° |
| N5 | C5 | C4 | H2 | 117.2° | 120.0° |
| N5 | C5 | C6 | O6A | 35.5° | 20.0° |
| N5 | C5 | C6 | O6B | 144.4° | 160.0° |
| N5 | C5 | C4 | C3 | 27.1° | 59.2° |
| N5 | C5 | C4 | O4 | 96.8° | 60.8° |
| N5 | C5 | C4 | H5 | 145.1° | 179.2° |
| C5 | N5 | C1 | H11 | 168.3° | 178.2° |
| C5 | N5 | C1 | H12 | 72.7° | 58.2° |
| O2 | C2 | C3 | H9 | 117.0° | 120.1° |
| O2 | C2 | C3 | C4 | 145.5° | 62.3° |
| O2 | C2 | C3 | O3 | 88.5° | 177.8° |
| O2 | C2 | C3 | H7 | 26.5° | 57.6° |
| O2 | C2 | C1 | H11 | 3.1° | 59.2° |
| O2 | C2 | C1 | H12 | 122.2° | 179.2° |
| C2 | C3 | C4 | C5 | 11.4° | 57.7° |
| C2 | C3 | C4 | O3 | 125.8° | 119.9° |
| C2 | C3 | C4 | H7 | 119.0° | 119.9° |
| C2 | C3 | O3 | H7 | 114.2° | 120.1° |
| C2 | C3 | C4 | O4 | 137.4° | 62.3° |
| C2 | C3 | C4 | H5 | 106.6° | 177.6° |
| C2 | C3 | O3 | H8 | 180.0° | 60.3° |
| C3 | C2 | O2 | H10 | 52.8° | 180.0° |
| C3 | C2 | C1 | H11 | 124.6° | 179.2° |
| C3 | C2 | C1 | H12 | 116.3° | 60.8° |
| C6 | C5 | C4 | H2 | 116.5° | 119.9° |
| C5 | C6 | O6A | O6B | 179.9° | 180.0° |
| C6 | C5 | C4 | C3 | 153.4° | 179.2° |
| C6 | C5 | C4 | O4 | 29.5° | 59.2° |
| C5 | C6 | O6B | H1 | 179.9° | 180.0° |
| C6 | C5 | N5 | H3 | 52.2° | 54.2° |
| C6 | C5 | C4 | H5 | 88.5° | 60.8° |
| C4 | C5 | C6 | O6A | 90.5° | 100.0° |
| C4 | C5 | C6 | O6B | 89.6° | 80.0° |
| C5 | C4 | C3 | O4 | 126.0° | 119.9° |
| C5 | C4 | C3 | H5 | 118.1° | 120.0° |
| C5 | C4 | C3 | O3 | 137.3° | 62.3° |
| C5 | C4 | O4 | H5 | 117.3° | 120.0° |
| C4 | C5 | N5 | H3 | 178.2° | 174.2° |
| C5 | C4 | O4 | H6 | 180.0° | 60.0° |
| C5 | C4 | C3 | H7 | 107.6° | 177.6° |
| O6A | C6 | O6B | H1 | 0.0° | 0.0° |
| O6A | C6 | C5 | H2 | 153.3° | 140.0° |
| O6B | C6 | C5 | H2 | 26.6° | 39.9° |
| C4 | C3 | O3 | H7 | 114.4° | 120.1° |
| C3 | C4 | O4 | H5 | 115.2° | 120.1° |
| C3 | C4 | C5 | H2 | 90.1° | 60.8° |
| C3 | C4 | O4 | H6 | 52.5° | 179.8° |
| C4 | C3 | O3 | H8 | 48.5° | 180.0° |
| C4 | C3 | C2 | H9 | 97.5° | 177.6° |
| O3 | C3 | C4 | O4 | 96.7° | 177.8° |
| O3 | C3 | C4 | H5 | 19.2° | 57.7° |
| O3 | C3 | C2 | H9 | 28.5° | 57.6° |
| O4 | C4 | C5 | H2 | 146.0° | 179.2° |
| O4 | C4 | C3 | H7 | 18.4° | 57.7° |
| H2 | C5 | N5 | H3 | 65.3° | 65.8° |
| H2 | C5 | C4 | H5 | 28.0° | 59.1° |
| H3 | N5 | C1 | H11 | 70.4° | 54.1° |
| H3 | N5 | C1 | H12 | 48.7° | 65.9° |
| H5 | C4 | O4 | H6 | 62.7° | 60.1° |
| H5 | C4 | C3 | H7 | 134.4° | 62.4° |
| H7 | C3 | O3 | H8 | 65.8° | 59.9° |
| H7 | C3 | C2 | H9 | 143.5° | 62.5° |
| H9 | C2 | O2 | H10 | 63.3° | 59.9° |
| H9 | C2 | C1 | H11 | 114.4° | 60.9° |
| H9 | C2 | C1 | H12 | 4.7° | 59.1° |
