AKB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.29Å | |
| C1 | O2 | sing | 1.34Å | 1.29Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C2 | N4 | sing | 1.47Å | 1.50Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.51Å | 1.55Å | |
| C3 | O3 | doub | 1.21Å | 1.27Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C4 | H43 | sing | 1.09Å | 1.12Å | |
| N4 | HN41 | sing | 1.01Å | 1.02Å | |
| N4 | HN42 | sing | 1.01Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 121.2° | 119.9° |
| O1 | C1 | C2 | 117.4° | 120.0° |
| O2 | C1 | C2 | 121.2° | 120.0° |
| C1 | O2 | HO2 | 121.2° | 120.1° |
| C1 | C2 | C3 | 108.2° | 109.5° |
| C1 | C2 | N4 | 117.6° | 109.5° |
| C1 | C2 | H21 | 104.2° | 109.5° |
| C3 | C2 | N4 | 107.7° | 109.4° |
| C3 | C2 | H21 | 114.7° | 109.5° |
| C2 | C3 | C4 | 115.7° | 120.0° |
| C2 | C3 | O3 | 124.6° | 120.1° |
| N4 | C2 | H21 | 104.7° | 109.4° |
| C2 | N4 | HN41 | 117.7° | 106.7° |
| C2 | N4 | HN42 | 109.3° | 106.7° |
| C4 | C3 | O3 | 119.7° | 120.0° |
| C3 | C4 | H41 | 115.8° | 109.5° |
| C3 | C4 | H42 | 110.0° | 109.5° |
| C3 | C4 | H43 | 109.9° | 109.5° |
| H41 | C4 | H42 | 109.9° | 109.5° |
| H41 | C4 | H43 | 109.9° | 109.4° |
| H42 | C4 | H43 | 100.3° | 109.4° |
| HN41 | N4 | HN42 | 109.2° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | C2 | 175.5° | 179.9° |
| O1 | C1 | O2 | HO2 | 180.0° | 0.1° |
| O1 | C1 | C2 | C3 | 61.0° | 89.9° |
| O1 | C1 | C2 | N4 | 176.8° | 30.1° |
| O1 | C1 | C2 | H21 | 61.5° | 150.0° |
| O2 | C1 | C2 | C3 | 114.6° | 90.0° |
| O2 | C1 | C2 | N4 | 7.6° | 150.0° |
| O2 | C1 | C2 | H21 | 122.9° | 30.1° |
| C2 | C1 | O2 | HO2 | 4.5° | 180.0° |
| C1 | C2 | C3 | N4 | 128.1° | 120.0° |
| C1 | C2 | C3 | H21 | 115.8° | 120.1° |
| C1 | C2 | N4 | H21 | 115.0° | 120.0° |
| C1 | C2 | C3 | C4 | 158.0° | 90.0° |
| C1 | C2 | C3 | O3 | 21.4° | 90.0° |
| C1 | C2 | N4 | HN41 | 179.9° | 60.1° |
| C1 | C2 | N4 | HN42 | 54.7° | 173.8° |
| C3 | C2 | N4 | H21 | 122.5° | 119.9° |
| C2 | C3 | C4 | O3 | 179.5° | 179.9° |
| C2 | C3 | C4 | H41 | 180.0° | 180.0° |
| C2 | C3 | C4 | H42 | 54.7° | 59.9° |
| C2 | C3 | C4 | H43 | 54.7° | 60.0° |
| C3 | C2 | N4 | HN41 | 57.5° | 60.0° |
| C3 | C2 | N4 | HN42 | 67.7° | 53.7° |
| N4 | C2 | C3 | C4 | 29.9° | 150.0° |
| N4 | C2 | C3 | O3 | 149.6° | 30.1° |
| C2 | N4 | HN41 | HN42 | 125.2° | 113.7° |
| H21 | C2 | C3 | C4 | 86.2° | 30.1° |
| H21 | C2 | C3 | O3 | 94.4° | 150.0° |
| H21 | C2 | N4 | HN41 | 65.0° | 180.0° |
| H21 | C2 | N4 | HN42 | 169.8° | 66.2° |
| C3 | C4 | H41 | H42 | 125.3° | 120.1° |
| C3 | C4 | H41 | H43 | 125.2° | 120.0° |
| C3 | C4 | H42 | H43 | 115.8° | 120.0° |
| O3 | C3 | C4 | H41 | 0.5° | 0.0° |
| O3 | C3 | C4 | H42 | 125.8° | 120.0° |
| O3 | C3 | C4 | H43 | 124.7° | 120.0° |
| H41 | C4 | H42 | H43 | 115.7° | 120.0° |
