1AB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C4 | sing | 1.43Å | 1.44Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C4 | C3 | sing | 1.54Å | 1.53Å | |
| C4 | C5 | sing | 1.54Å | 1.54Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | O3 | sing | 1.43Å | 1.41Å | |
| C3 | C2 | sing | 1.54Å | 1.54Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C2 | N1 | sing | 1.49Å | 1.49Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| N1 | C5 | sing | 1.49Å | 1.48Å | |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | O6 | sing | 1.43Å | 1.44Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | O4 | HO4 | 109.5° | 106.8° |
| O4 | C4 | C3 | 111.3° | 110.3° |
| O4 | C4 | C5 | 111.0° | 110.6° |
| O4 | C4 | H4 | 104.6° | 110.2° |
| C3 | C4 | C5 | 99.4° | 105.0° |
| C3 | C4 | H4 | 115.2° | 110.3° |
| C4 | C3 | O3 | 110.3° | 110.4° |
| C4 | C3 | C2 | 103.5° | 105.1° |
| C4 | C3 | H3 | 113.0° | 110.2° |
| C5 | C4 | H4 | 115.6° | 110.3° |
| C4 | C5 | N1 | 99.6° | 104.7° |
| C4 | C5 | C6 | 114.6° | 110.4° |
| C4 | C5 | H5 | 113.5° | 110.4° |
| O3 | C3 | C2 | 109.9° | 110.4° |
| O3 | C3 | H3 | 106.9° | 110.3° |
| C3 | O3 | HO3 | 109.5° | 106.8° |
| C2 | C3 | H3 | 113.3° | 110.3° |
| C3 | C2 | N1 | 105.3° | 104.6° |
| C3 | C2 | H21 | 111.8° | 110.5° |
| C3 | C2 | H22 | 110.9° | 110.4° |
| N1 | C2 | H21 | 111.8° | 110.4° |
| N1 | C2 | H22 | 110.9° | 110.4° |
| C2 | N1 | C5 | 104.6° | 104.2° |
| C2 | N1 | HN1 | 111.1° | 106.7° |
| H21 | C2 | H22 | 106.3° | 110.5° |
| C5 | N1 | HN1 | 111.1° | 106.8° |
| N1 | C5 | C6 | 111.7° | 110.4° |
| N1 | C5 | H5 | 116.3° | 110.4° |
| C6 | C5 | H5 | 101.8° | 110.3° |
| C5 | C6 | O6 | 110.0° | 109.5° |
| C5 | C6 | H61 | 109.2° | 109.5° |
| C5 | C6 | H62 | 109.3° | 109.5° |
| O6 | C6 | H61 | 109.2° | 109.5° |
| O6 | C6 | H62 | 109.3° | 109.4° |
| C6 | O6 | HO6 | 109.5° | 106.8° |
| H61 | C6 | H62 | 109.9° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C4 | C3 | C5 | 117.0° | 119.2° |
| O4 | C4 | C3 | H4 | 118.8° | 122.1° |
| O4 | C4 | C5 | H4 | 118.8° | 122.2° |
| O4 | C4 | C3 | O3 | 87.8° | 122.0° |
| O4 | C4 | C3 | C2 | 154.7° | 119.0° |
| O4 | C4 | C3 | H3 | 31.8° | 0.1° |
| O4 | C4 | C5 | N1 | 168.8° | 142.7° |
| O4 | C4 | C5 | C6 | 71.9° | 98.5° |
| O4 | C4 | C5 | H5 | 44.5° | 23.9° |
| HO4 | O4 | C4 | C3 | 110.5° | 61.4° |
| HO4 | O4 | C4 | C5 | 0.8° | 177.1° |
| HO4 | O4 | C4 | H4 | 124.4° | 60.7° |
| C3 | C4 | C5 | H4 | 123.9° | 118.8° |
| C4 | C3 | O3 | C2 | 113.5° | 115.8° |
| C4 | C3 | O3 | H3 | 123.2° | 122.1° |
| C4 | C3 | C2 | H3 | 122.7° | 118.8° |
| C4 | C3 | O3 | HO3 | 84.9° | 177.2° |
| C4 | C3 | C2 | N1 | 10.5° | 24.0° |
| C4 | C3 | C2 | H21 | 132.1° | 94.8° |
| C4 | C3 | C2 | H22 | 109.5° | 142.7° |
| C3 | C4 | C5 | N1 | 51.5° | 23.7° |
| C3 | C4 | C5 | C6 | 170.8° | 142.5° |
| C3 | C4 | C5 | H5 | 72.8° | 95.1° |
| C5 | C4 | C3 | O3 | 155.2° | 118.9° |
| C5 | C4 | C3 | C2 | 37.7° | 0.2° |
| C5 | C4 | C3 | H3 | 85.2° | 119.0° |
| C4 | C5 | N1 | C2 | 46.1° | 39.4° |
| C4 | C5 | N1 | C6 | 121.4° | 118.9° |
| C4 | C5 | N1 | H5 | 122.3° | 118.9° |
| C4 | C5 | N1 | HN1 | 73.9° | 152.1° |
| C4 | C5 | C6 | H5 | 122.9° | 122.4° |
| C4 | C5 | C6 | O6 | 53.6° | 176.6° |
| C4 | C5 | C6 | H61 | 66.2° | 63.3° |
| C4 | C5 | C6 | H62 | 173.5° | 56.7° |
| H4 | C4 | C3 | O3 | 31.0° | 0.1° |
| H4 | C4 | C3 | C2 | 86.5° | 118.9° |
| H4 | C4 | C3 | H3 | 150.6° | 122.2° |
| H4 | C4 | C5 | N1 | 72.4° | 95.1° |
| H4 | C4 | C5 | C6 | 46.8° | 23.7° |
| H4 | C4 | C5 | H5 | 163.3° | 146.0° |
| O3 | C3 | C2 | H3 | 119.5° | 122.1° |
| O3 | C3 | C2 | N1 | 128.3° | 95.1° |
| O3 | C3 | C2 | H21 | 110.1° | 146.1° |
| O3 | C3 | C2 | H22 | 8.3° | 23.6° |
| C2 | C3 | O3 | HO3 | 161.6° | 61.4° |
| C3 | C2 | N1 | H21 | 121.6° | 118.8° |
| C3 | C2 | N1 | H22 | 120.0° | 118.8° |
| C3 | C2 | H21 | H22 | 121.1° | 122.5° |
| C3 | C2 | N1 | C5 | 22.4° | 39.5° |
| C3 | C2 | N1 | HN1 | 97.6° | 152.2° |
| H3 | C3 | O3 | HO3 | 38.3° | 60.7° |
| H3 | C3 | C2 | N1 | 112.2° | 142.8° |
| H3 | C3 | C2 | H21 | 9.4° | 24.0° |
| H3 | C3 | C2 | H22 | 127.8° | 98.5° |
| N1 | C2 | H21 | H22 | 121.1° | 122.3° |
| C2 | N1 | C5 | HN1 | 120.0° | 112.7° |
| C2 | N1 | C5 | C6 | 167.6° | 158.3° |
| C2 | N1 | C5 | H5 | 76.2° | 79.4° |
| H21 | C2 | N1 | C5 | 99.2° | 79.3° |
| H21 | C2 | N1 | HN1 | 140.8° | 33.4° |
| H22 | C2 | N1 | C5 | 142.4° | 158.3° |
| H22 | C2 | N1 | HN1 | 22.4° | 89.0° |
| N1 | C5 | C6 | H5 | 124.8° | 122.3° |
| N1 | C5 | C6 | O6 | 58.7° | 68.1° |
| N1 | C5 | C6 | H61 | 178.5° | 52.0° |
| N1 | C5 | C6 | H62 | 61.3° | 172.0° |
| HN1 | N1 | C5 | C6 | 47.6° | 89.0° |
| HN1 | N1 | C5 | H5 | 163.8° | 33.2° |
| C5 | C6 | O6 | H61 | 119.8° | 120.1° |
| C5 | C6 | O6 | H62 | 120.0° | 120.0° |
| C5 | C6 | H61 | H62 | 119.9° | 120.0° |
| C5 | C6 | O6 | HO6 | 61.3° | 180.0° |
| H5 | C5 | C6 | O6 | 176.5° | 54.2° |
| H5 | C5 | C6 | H61 | 56.7° | 174.3° |
| H5 | C5 | C6 | H62 | 63.5° | 65.7° |
| O6 | C6 | H61 | H62 | 119.8° | 120.0° |
| H61 | C6 | O6 | HO6 | 58.5° | 59.9° |
| H62 | C6 | O6 | HO6 | 178.7° | 60.0° |
