4AL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.45Å | |
| C | C1 | sing | 1.51Å | 1.51Å | |
| N | C7 | sing | 1.47Å | 1.54Å | |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.45Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.41Å | |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C | H | sing | 1.09Å | 1.10Å | |
| C | HA | sing | 1.09Å | 1.10Å | |
| N | HN | sing | 1.01Å | 1.00Å | |
| N | HNA | sing | 1.01Å | 1.00Å | |
| O | HO | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 112.5° | 109.5° |
| O | C | H | 108.5° | 109.4° |
| O | C | HA | 108.5° | 109.4° |
| C | O | HO | 109.5° | 114.0° |
| C | C1 | C2 | 117.5° | 120.0° |
| C | C1 | C6 | 122.0° | 120.0° |
| C1 | C | H | 108.5° | 109.5° |
| C1 | C | HA | 108.5° | 109.5° |
| N | C7 | C4 | 104.4° | 109.5° |
| C7 | N | HN | 109.5° | 111.0° |
| C7 | N | HNA | 109.5° | 111.0° |
| N | C7 | H7 | 111.2° | 109.4° |
| N | C7 | H7A | 111.2° | 109.5° |
| C2 | C1 | C6 | 120.5° | 120.0° |
| C1 | C2 | C3 | 119.8° | 120.0° |
| C1 | C2 | H2 | 120.1° | 120.0° |
| C1 | C6 | C5 | 118.6° | 120.0° |
| C1 | C6 | H6 | 120.7° | 120.0° |
| C2 | C3 | C4 | 123.3° | 120.0° |
| C3 | C2 | H2 | 120.1° | 120.0° |
| C2 | C3 | H3 | 118.3° | 120.0° |
| C3 | C4 | C5 | 114.7° | 120.1° |
| C3 | C4 | C7 | 117.9° | 120.0° |
| C4 | C3 | H3 | 118.3° | 120.0° |
| C5 | C4 | C7 | 113.6° | 119.9° |
| C4 | C5 | C6 | 123.1° | 120.0° |
| C4 | C5 | H5 | 118.4° | 120.1° |
| C4 | C7 | H7 | 111.2° | 109.5° |
| C4 | C7 | H7A | 111.2° | 109.5° |
| C6 | C5 | H5 | 118.4° | 119.9° |
| C5 | C6 | H6 | 120.7° | 120.0° |
| H | C | HA | 110.4° | 109.5° |
| HN | N | HNA | 109.5° | 111.1° |
| H7 | C7 | H7A | 107.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | H | 120.0° | 120.0° |
| O | C | C1 | HA | 120.0° | 120.0° |
| O | C | C1 | C2 | 179.9° | 90.0° |
| O | C | C1 | C6 | 0.8° | 90.3° |
| O | C | H | HA | 118.7° | 119.9° |
| C | C1 | C2 | C6 | 179.2° | 179.7° |
| C | C1 | C2 | C3 | 180.0° | 180.0° |
| C | C1 | C6 | C5 | 179.5° | 179.7° |
| C1 | C | H | HA | 118.7° | 120.1° |
| C1 | C | O | HO | 180.0° | 180.0° |
| C | C1 | C2 | H2 | 0.0° | 0.0° |
| C | C1 | C6 | H6 | 0.5° | 0.0° |
| N | C7 | C4 | C3 | 139.6° | 90.0° |
| N | C7 | C4 | C5 | 1.3° | 90.1° |
| N | C7 | C4 | H7 | 120.0° | 120.0° |
| N | C7 | C4 | H7A | 120.0° | 120.0° |
| C7 | N | HN | HNA | 120.0° | 124.0° |
| N | C7 | H7 | H7A | 122.1° | 120.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.5° | 0.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.5° |
| C2 | C1 | C | H | 60.1° | 30.0° |
| C2 | C1 | C | HA | 59.9° | 150.0° |
| C1 | C2 | C3 | H3 | 178.5° | 179.9° |
| C2 | C1 | C6 | H6 | 179.7° | 179.8° |
| C6 | C1 | C2 | C3 | 0.7° | 0.3° |
| C1 | C6 | C5 | C4 | 0.6° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.7° |
| C6 | C1 | C | H | 119.2° | 149.7° |
| C6 | C1 | C | HA | 120.8° | 29.7° |
| C6 | C1 | C2 | H2 | 179.3° | 179.7° |
| C1 | C6 | C5 | H5 | 179.4° | 179.7° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.6° | 0.0° |
| C2 | C3 | C4 | C7 | 139.5° | 179.9° |
| C3 | C4 | C5 | C7 | 139.7° | 179.9° |
| C3 | C4 | C5 | C6 | 1.2° | 0.3° |
| C4 | C3 | C2 | H2 | 178.5° | 180.0° |
| C3 | C4 | C5 | H5 | 178.8° | 180.0° |
| C3 | C4 | C7 | H7 | 19.6° | 30.0° |
| C3 | C4 | C7 | H7A | 100.4° | 150.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C5 | C4 | C3 | H3 | 178.4° | 179.9° |
| C4 | C5 | C6 | H6 | 179.4° | 179.8° |
| C5 | C4 | C7 | H7 | 118.7° | 150.0° |
| C5 | C4 | C7 | H7A | 121.3° | 29.9° |
| C7 | C4 | C5 | C6 | 140.8° | 179.8° |
| C4 | C7 | N | HN | 180.0° | 56.0° |
| C4 | C7 | N | HNA | 60.0° | 179.9° |
| C7 | C4 | C3 | H3 | 40.6° | 0.0° |
| C7 | C4 | C5 | H5 | 39.1° | 0.1° |
| C4 | C7 | H7 | H7A | 122.0° | 120.1° |
| H | C | O | HO | 60.0° | 60.0° |
| HA | C | O | HO | 60.0° | 60.0° |
| HN | N | C7 | H7 | 60.0° | 176.0° |
| HN | N | C7 | H7A | 60.0° | 64.0° |
| HNA | N | C7 | H7 | 60.0° | 60.0° |
| HNA | N | C7 | H7A | 180.0° | 60.0° |
| H2 | C2 | C3 | H3 | 1.5° | 0.0° |
| H5 | C5 | C6 | H6 | 0.6° | 0.0° |
