DJN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C4 | sing | 1.43Å | 1.43Å | |
| O3 | C3 | sing | 1.43Å | 1.43Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| C6 | O6 | sing | 1.43Å | 1.44Å | |
| C3 | C2 | sing | 1.53Å | 1.50Å | |
| C5 | N5 | sing | 1.47Å | 1.47Å | |
| O7 | C7 | doub | 1.21Å | 1.23Å | |
| C2 | N2 | sing | 1.47Å | 1.46Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| N5 | C1 | sing | 1.47Å | 1.47Å | |
| C7 | N2 | sing | 1.35Å | 1.34Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| O3 | H7 | sing | 0.97Å | 0.95Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| O4 | H9 | sing | 0.97Å | 0.95Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| O6 | H13 | sing | 0.97Å | 0.95Å | |
| N5 | H14 | sing | 1.01Å | 1.00Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C4 | C3 | 109.2° | 109.5° |
| O4 | C4 | C5 | 109.8° | 109.5° |
| O4 | C4 | H8 | 110.3° | 109.6° |
| C4 | O4 | H9 | 109.5° | 114.0° |
| O3 | C3 | C4 | 110.8° | 109.6° |
| O3 | C3 | C2 | 112.6° | 109.5° |
| O3 | C3 | H6 | 109.5° | 109.5° |
| C3 | O3 | H7 | 109.5° | 114.0° |
| C3 | C4 | C5 | 109.7° | 109.2° |
| C4 | C3 | C2 | 107.1° | 109.2° |
| C4 | C3 | H6 | 108.2° | 109.5° |
| C3 | C4 | H8 | 108.9° | 109.5° |
| C4 | C5 | C6 | 110.2° | 109.5° |
| C4 | C5 | N5 | 116.6° | 109.6° |
| C5 | C4 | H8 | 109.0° | 109.5° |
| C4 | C5 | H10 | 106.7° | 109.4° |
| C5 | C6 | O6 | 109.6° | 109.5° |
| C6 | C5 | N5 | 108.9° | 109.5° |
| C6 | C5 | H10 | 106.5° | 109.5° |
| C5 | C6 | H11 | 109.4° | 109.4° |
| C5 | C6 | H12 | 109.4° | 109.5° |
| O6 | C6 | H11 | 109.4° | 109.5° |
| O6 | C6 | H12 | 109.4° | 109.5° |
| C6 | O6 | H13 | 109.5° | 114.0° |
| C3 | C2 | N2 | 115.5° | 109.5° |
| C3 | C2 | C1 | 108.3° | 109.3° |
| C3 | C2 | H5 | 108.2° | 109.5° |
| C2 | C3 | H6 | 108.5° | 109.5° |
| C5 | N5 | C1 | 111.0° | 111.1° |
| N5 | C5 | H10 | 107.4° | 109.5° |
| C5 | N5 | H14 | 109.1° | 111.0° |
| O7 | C7 | N2 | 120.6° | 120.0° |
| O7 | C7 | C8 | 123.1° | 120.0° |
| N2 | C2 | C1 | 108.0° | 109.5° |
| C2 | N2 | C7 | 122.7° | 119.9° |
| C2 | N2 | H4 | 118.7° | 120.0° |
| N2 | C2 | H5 | 108.8° | 109.5° |
| C2 | C1 | N5 | 111.2° | 109.5° |
| C1 | C2 | H5 | 107.8° | 109.5° |
| C2 | C1 | H16 | 109.1° | 109.5° |
| C2 | C1 | H17 | 109.1° | 109.5° |
| C1 | N5 | H14 | 109.1° | 111.0° |
| N5 | C1 | H16 | 109.0° | 109.4° |
| N5 | C1 | H17 | 109.0° | 109.5° |
| N2 | C7 | C8 | 116.3° | 120.0° |
| C7 | N2 | H4 | 118.6° | 120.1° |
| C7 | C8 | H1 | 109.5° | 109.5° |
| C7 | C8 | H2 | 109.5° | 109.5° |
| C7 | C8 | H3 | 109.5° | 109.5° |
| H1 | C8 | H2 | 109.4° | 109.4° |
| H1 | C8 | H3 | 109.4° | 109.5° |
| H2 | C8 | H3 | 109.5° | 109.5° |
| H11 | C6 | H12 | 109.5° | 109.5° |
| H16 | C1 | H17 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C4 | C3 | O3 | 59.9° | 57.7° |
| O4 | C4 | C3 | C5 | 120.4° | 119.9° |
| O4 | C4 | C3 | H8 | 120.5° | 120.2° |
| O4 | C4 | C5 | H8 | 120.9° | 120.2° |
| O4 | C4 | C5 | C6 | 54.8° | 59.3° |
| O4 | C4 | C3 | C2 | 63.2° | 62.3° |
| O4 | C4 | C5 | N5 | 70.0° | 60.7° |
| O4 | C4 | C3 | H6 | 180.0° | 177.8° |
| O4 | C4 | C5 | H10 | 170.0° | 179.2° |
| O3 | C3 | C4 | C2 | 123.1° | 120.0° |
| O3 | C3 | C4 | H6 | 120.0° | 120.1° |
| O3 | C3 | C4 | C5 | 179.7° | 177.6° |
| O3 | C3 | C2 | H6 | 121.3° | 120.1° |
| O3 | C3 | C2 | N2 | 51.7° | 62.4° |
| O3 | C3 | C2 | C1 | 173.0° | 177.6° |
| O3 | C3 | C2 | H5 | 70.4° | 57.7° |
| O3 | C3 | C4 | H8 | 60.5° | 62.5° |
| C3 | C4 | C5 | H8 | 119.1° | 120.0° |
| C3 | C4 | C5 | C6 | 174.8° | 179.2° |
| C4 | C3 | C2 | H6 | 116.6° | 119.9° |
| C3 | C4 | C5 | N5 | 50.0° | 59.1° |
| C4 | C3 | C2 | N2 | 173.8° | 177.6° |
| C4 | C3 | C2 | C1 | 65.0° | 57.7° |
| C4 | C3 | C2 | H5 | 51.6° | 62.3° |
| C4 | C3 | O3 | H7 | 180.0° | 60.2° |
| C3 | C4 | O4 | H9 | 180.0° | 60.0° |
| C3 | C4 | C5 | H10 | 69.9° | 60.9° |
| C4 | C5 | C6 | N5 | 129.1° | 120.1° |
| C4 | C5 | C6 | H10 | 115.4° | 119.9° |
| C4 | C5 | C6 | O6 | 177.8° | 175.0° |
| C5 | C4 | C3 | C2 | 57.2° | 57.6° |
| C4 | C5 | N5 | H10 | 119.6° | 120.0° |
| C4 | C5 | N5 | C1 | 47.6° | 61.7° |
| C5 | C4 | C3 | H6 | 59.6° | 62.3° |
| C5 | C4 | O4 | H9 | 59.7° | 179.7° |
| C4 | C5 | C6 | H11 | 62.2° | 54.9° |
| C4 | C5 | C6 | H12 | 57.8° | 65.0° |
| C4 | C5 | N5 | H14 | 167.8° | 174.2° |
| C5 | C6 | O6 | H11 | 120.0° | 120.0° |
| C5 | C6 | O6 | H12 | 120.0° | 120.0° |
| C6 | C5 | N5 | H10 | 115.0° | 120.0° |
| C6 | C5 | N5 | C1 | 173.0° | 178.2° |
| C6 | C5 | C4 | H8 | 66.1° | 60.9° |
| C5 | C6 | H11 | H12 | 119.9° | 120.0° |
| C5 | C6 | O6 | H13 | 180.0° | 180.0° |
| C6 | C5 | N5 | H14 | 66.7° | 54.2° |
| O6 | C6 | C5 | N5 | 48.7° | 64.9° |
| O6 | C6 | C5 | H10 | 66.8° | 55.1° |
| O6 | C6 | H11 | H12 | 119.9° | 120.0° |
| C3 | C2 | N2 | C1 | 121.4° | 119.8° |
| C3 | C2 | N2 | H5 | 121.8° | 120.1° |
| C3 | C2 | C1 | H5 | 116.8° | 120.0° |
| C3 | C2 | C1 | N5 | 64.2° | 59.2° |
| C3 | C2 | N2 | C7 | 118.3° | 155.2° |
| C3 | C2 | N2 | H4 | 61.7° | 24.9° |
| C2 | C3 | O3 | H7 | 60.1° | 180.0° |
| C2 | C3 | C4 | H8 | 176.4° | 177.6° |
| C3 | C2 | C1 | H16 | 175.5° | 179.2° |
| C3 | C2 | C1 | H17 | 56.0° | 60.9° |
| C5 | N5 | C1 | C2 | 53.2° | 61.8° |
| C5 | N5 | C1 | H14 | 120.2° | 124.0° |
| N5 | C5 | C4 | H8 | 169.1° | 179.1° |
| N5 | C5 | C6 | H11 | 168.7° | 175.1° |
| N5 | C5 | C6 | H12 | 71.3° | 55.1° |
| C5 | N5 | C1 | H16 | 173.5° | 178.3° |
| C5 | N5 | C1 | H17 | 67.0° | 58.3° |
| O7 | C7 | N2 | C2 | 8.4° | 0.0° |
| O7 | C7 | N2 | C8 | 179.6° | 179.8° |
| O7 | C7 | C8 | H1 | 0.0° | 0.0° |
| O7 | C7 | C8 | H2 | 120.0° | 120.0° |
| O7 | C7 | C8 | H3 | 120.0° | 120.0° |
| O7 | C7 | N2 | H4 | 171.6° | 180.0° |
| N2 | C2 | C1 | H5 | 117.4° | 120.1° |
| N2 | C2 | C1 | N5 | 170.0° | 179.1° |
| C2 | N2 | C7 | H4 | 180.0° | 179.9° |
| C2 | N2 | C7 | C8 | 172.0° | 179.8° |
| N2 | C2 | C3 | H6 | 69.6° | 57.7° |
| N2 | C2 | C1 | H16 | 49.8° | 60.9° |
| N2 | C2 | C1 | H17 | 69.7° | 59.0° |
| C2 | C1 | N5 | H16 | 120.3° | 120.0° |
| C2 | C1 | N5 | H17 | 120.3° | 120.1° |
| C1 | C2 | N2 | C7 | 120.4° | 85.0° |
| C1 | C2 | N2 | H4 | 59.6° | 94.9° |
| C1 | C2 | C3 | H6 | 51.7° | 62.3° |
| C2 | C1 | N5 | H14 | 173.5° | 174.2° |
| C2 | C1 | H16 | H17 | 119.3° | 120.0° |
| N5 | C1 | C2 | H5 | 52.6° | 60.7° |
| C1 | N5 | C5 | H10 | 72.0° | 58.3° |
| N5 | C1 | H16 | H17 | 119.2° | 120.0° |
| N2 | C7 | C8 | H1 | 179.6° | 179.7° |
| N2 | C7 | C8 | H2 | 59.6° | 59.8° |
| N2 | C7 | C8 | H3 | 60.4° | 60.2° |
| C7 | N2 | C2 | H5 | 3.6° | 35.1° |
| C7 | C8 | H1 | H2 | 120.0° | 119.9° |
| C7 | C8 | H1 | H3 | 120.0° | 120.1° |
| C7 | C8 | H2 | H3 | 120.0° | 120.1° |
| C8 | C7 | N2 | H4 | 8.0° | 0.3° |
| H1 | C8 | H2 | H3 | 120.0° | 120.0° |
| H4 | N2 | C2 | H5 | 176.4° | 145.0° |
| H5 | C2 | C3 | H6 | 168.3° | 177.8° |
| H5 | C2 | C1 | H16 | 67.7° | 59.2° |
| H5 | C2 | C1 | H17 | 172.8° | 179.2° |
| H6 | C3 | O3 | H7 | 60.7° | 59.9° |
| H6 | C3 | C4 | H8 | 59.5° | 57.6° |
| H8 | C4 | O4 | H9 | 60.4° | 60.1° |
| H8 | C4 | C5 | H10 | 49.2° | 59.1° |
| H10 | C5 | C6 | H11 | 53.2° | 65.0° |
| H10 | C5 | C6 | H12 | 173.1° | 175.1° |
| H10 | C5 | N5 | H14 | 48.2° | 65.8° |
| H11 | C6 | O6 | H13 | 60.0° | 60.0° |
| H12 | C6 | O6 | H13 | 60.0° | 60.0° |
| H14 | N5 | C1 | H16 | 66.2° | 54.2° |
| H14 | N5 | C1 | H17 | 53.2° | 65.7° |
