42B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C6 | sing | 1.44Å | 1.47Å | |
| N1 | H1N1 | sing | 1.01Å | 1.03Å | |
| N1 | H1N2 | sing | 1.01Å | 1.03Å | |
| C3 | O3 | doub | 1.22Å | 1.08Å | |
| C3 | C4 | sing | 1.52Å | 1.51Å | |
| C3 | O31 | sing | 1.36Å | 23.28Å | |
| C4 | O4 | sing | 1.42Å | 1.37Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | H4 | sing | 1.10Å | 1.10Å | |
| O4 | HA | sing | 0.97Å | 0.99Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | H5C1 | sing | 1.10Å | 1.10Å | |
| C5 | H5C2 | sing | 1.10Å | 1.10Å | |
| C6 | H6C1 | sing | 1.09Å | 1.10Å | |
| C6 | H6C2 | sing | 1.09Å | 1.10Å | |
| O31 | HO' | sing | 0.98Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | H1N1 | 109.5° | 119.2° |
| C6 | N1 | H1N2 | 109.5° | 119.1° |
| N1 | C6 | C5 | 108.0° | 111.4° |
| N1 | C6 | H6C1 | 109.8° | 107.1° |
| N1 | C6 | H6C2 | 110.3° | 107.0° |
| H1N1 | N1 | H1N2 | 109.5° | 120.3° |
| O3 | C3 | C4 | 139.1° | 124.7° |
| O3 | C3 | O31 | 107.0° | 123.0° |
| C4 | C3 | O31 | 112.8° | 112.3° |
| C3 | C4 | O4 | 111.2° | 108.8° |
| C3 | C4 | C5 | 106.9° | 112.6° |
| C3 | C4 | H4 | 109.2° | 108.5° |
| C3 | O31 | HO' | 107.0° | 115.2° |
| O4 | C4 | C5 | 106.8° | 109.2° |
| O4 | C4 | H4 | 109.3° | 107.5° |
| C4 | O4 | HA | 109.5° | 106.8° |
| C5 | C4 | H4 | 113.5° | 110.2° |
| C4 | C5 | C6 | 116.9° | 113.7° |
| C4 | C5 | H5C1 | 107.6° | 108.5° |
| C4 | C5 | H5C2 | 105.1° | 110.4° |
| C6 | C5 | H5C1 | 107.6° | 108.1° |
| C6 | C5 | H5C2 | 105.1° | 109.4° |
| C5 | C6 | H6C1 | 109.9° | 111.4° |
| C5 | C6 | H6C2 | 110.3° | 111.2° |
| H5C1 | C5 | H5C2 | 114.9° | 106.5° |
| H6C1 | C6 | H6C2 | 108.5° | 108.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N1 | H1N1 | H1N2 | 120.0° | 166.5° |
| N1 | C6 | C5 | C4 | 179.1° | 179.5° |
| N1 | C6 | C5 | H6C1 | 119.7° | 119.5° |
| N1 | C6 | C5 | H6C2 | 120.6° | 119.3° |
| N1 | C6 | C5 | H5C1 | 59.9° | 58.9° |
| N1 | C6 | C5 | H5C2 | 63.0° | 56.7° |
| N1 | C6 | H6C1 | H6C2 | 120.7° | 115.2° |
| H1N1 | N1 | C6 | C5 | 127.4° | 94.6° |
| H1N1 | N1 | C6 | H6C1 | 112.8° | 27.5° |
| H1N1 | N1 | C6 | H6C2 | 6.7° | 143.7° |
| H1N2 | N1 | C6 | C5 | 112.6° | 98.8° |
| H1N2 | N1 | C6 | H6C1 | 7.2° | 139.1° |
| H1N2 | N1 | C6 | H6C2 | 126.8° | 22.9° |
| O3 | C3 | C4 | O31 | 165.4° | 179.0° |
| O3 | C3 | C4 | O4 | 116.0° | 3.4° |
| O3 | C3 | C4 | C5 | 0.1° | 117.8° |
| O3 | C3 | C4 | H4 | 123.3° | 120.0° |
| O3 | C3 | O31 | HO' | 180.0° | 0.0° |
| C3 | C4 | O4 | C5 | 116.2° | 123.2° |
| C3 | C4 | O4 | H4 | 120.6° | 117.3° |
| C3 | C4 | C5 | H4 | 120.4° | 121.3° |
| C3 | C4 | O4 | HA | 142.0° | 156.1° |
| C3 | C4 | C5 | C6 | 160.4° | 59.7° |
| C3 | C4 | C5 | H5C1 | 78.5° | 180.0° |
| C3 | C4 | C5 | H5C2 | 44.3° | 63.6° |
| C4 | C3 | O31 | HO' | 9.9° | 179.0° |
| O31 | C3 | C4 | O4 | 49.4° | 175.6° |
| O31 | C3 | C4 | C5 | 165.6° | 63.3° |
| O31 | C3 | C4 | H4 | 71.3° | 58.9° |
| O4 | C4 | C5 | H4 | 120.4° | 117.8° |
| O4 | C4 | C5 | C6 | 80.4° | 61.3° |
| O4 | C4 | C5 | H5C1 | 40.6° | 59.1° |
| O4 | C4 | C5 | H5C2 | 163.5° | 175.4° |
| C5 | C4 | O4 | HA | 25.7° | 32.9° |
| C4 | C5 | C6 | H5C1 | 121.1° | 120.5° |
| C4 | C5 | C6 | H5C2 | 116.1° | 123.8° |
| C4 | C5 | H5C1 | H5C2 | 116.6° | 118.8° |
| C4 | C5 | C6 | H6C1 | 59.3° | 60.0° |
| C4 | C5 | C6 | H6C2 | 60.3° | 61.2° |
| H4 | C4 | O4 | HA | 97.4° | 86.6° |
| H4 | C4 | C5 | C6 | 40.0° | 179.1° |
| H4 | C4 | C5 | H5C1 | 161.1° | 58.7° |
| H4 | C4 | C5 | H5C2 | 76.1° | 57.6° |
| C6 | C5 | H5C1 | H5C2 | 116.6° | 117.5° |
| C5 | C6 | H6C1 | H6C2 | 120.7° | 122.7° |
| H5C1 | C5 | C6 | H6C1 | 179.6° | 60.6° |
| H5C1 | C5 | C6 | H6C2 | 60.8° | 178.2° |
| H5C2 | C5 | C6 | H6C1 | 56.7° | 176.2° |
| H5C2 | C5 | C6 | H6C2 | 176.4° | 62.6° |
