A1ALA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | sing | 1.47Å | 1.44Å | Aromatic |
| C7 | C8 | doub | 1.34Å | 1.36Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.37Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C8 | N9 | sing | 1.37Å | 1.37Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | N9 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | N10 | sing | 1.40Å | 1.40Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| N9 | H6 | sing | 0.97Å | 1.00Å | |
| N10 | H7 | sing | 0.97Å | 1.00Å | |
| N10 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | C8 | 106.9° | 107.0° |
| C7 | C6 | C1 | 135.4° | 133.9° |
| C7 | C6 | C5 | 106.6° | 106.0° |
| C6 | C7 | H2 | 126.5° | 126.5° |
| C7 | C8 | N9 | 110.0° | 110.0° |
| C8 | C7 | H2 | 126.6° | 126.5° |
| C7 | C8 | H3 | 125.0° | 125.0° |
| C6 | C1 | C2 | 120.7° | 119.9° |
| C1 | C6 | C5 | 117.7° | 120.1° |
| C6 | C1 | H4 | 119.7° | 120.1° |
| C1 | C2 | C3 | 120.9° | 120.4° |
| C2 | C1 | H4 | 119.6° | 120.0° |
| C1 | C2 | H5 | 119.5° | 119.8° |
| C6 | C5 | N9 | 107.5° | 107.2° |
| C6 | C5 | C4 | 122.5° | 119.4° |
| C8 | N9 | C5 | 109.0° | 109.8° |
| N9 | C8 | H3 | 125.0° | 125.0° |
| C8 | N9 | H6 | 125.5° | 125.1° |
| C2 | C3 | C4 | 119.1° | 120.6° |
| C2 | C3 | N10 | 120.7° | 119.7° |
| C3 | C2 | H5 | 119.6° | 119.8° |
| N9 | C5 | C4 | 129.7° | 133.4° |
| C5 | N9 | H6 | 125.5° | 125.1° |
| C5 | C4 | C3 | 119.2° | 119.7° |
| C5 | C4 | H1 | 120.4° | 120.1° |
| C4 | C3 | N10 | 120.3° | 119.7° |
| C3 | C4 | H1 | 120.4° | 120.2° |
| C3 | N10 | H7 | 109.5° | 120.0° |
| C3 | N10 | H8 | 109.5° | 120.0° |
| H7 | N10 | H8 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | C8 | H2 | 180.0° | 180.0° |
| C7 | C6 | C1 | C5 | 172.3° | 179.9° |
| C7 | C6 | C1 | C2 | 172.2° | 180.0° |
| C6 | C7 | C8 | N9 | 0.1° | 0.0° |
| C7 | C6 | C5 | N9 | 0.0° | 0.0° |
| C7 | C6 | C5 | C4 | 174.5° | 180.0° |
| C6 | C7 | C8 | H3 | 179.9° | 180.0° |
| C7 | C6 | C1 | H4 | 7.8° | 0.1° |
| C8 | C7 | C6 | C1 | 172.9° | 180.0° |
| C8 | C7 | C6 | C5 | 0.1° | 0.0° |
| C7 | C8 | N9 | H3 | 180.0° | 180.0° |
| C7 | C8 | N9 | C5 | 0.1° | 0.0° |
| C7 | C8 | N9 | H6 | 179.9° | 179.9° |
| C6 | C1 | C2 | H4 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.3° | 0.2° |
| C1 | C6 | C5 | N9 | 174.4° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C7 | H2 | 7.1° | 0.1° |
| C6 | C1 | C2 | H5 | 179.7° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C1 | C2 | C3 | H5 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.3° | 0.6° |
| C1 | C2 | C3 | N10 | 179.5° | 180.0° |
| C6 | C5 | N9 | C8 | 0.1° | 0.0° |
| C6 | C5 | N9 | C4 | 174.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.3° |
| C6 | C5 | C4 | H1 | 179.8° | 180.0° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C5 | C6 | C1 | H4 | 179.9° | 180.0° |
| C6 | C5 | N9 | H6 | 179.9° | 180.0° |
| C8 | N9 | C5 | H6 | 180.0° | 179.9° |
| C8 | N9 | C5 | C4 | 173.9° | 180.0° |
| N9 | C8 | C7 | H2 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.6° |
| C2 | C3 | C4 | N10 | 179.8° | 179.4° |
| C2 | C3 | C4 | H1 | 180.0° | 179.8° |
| C3 | C2 | C1 | H4 | 179.7° | 179.7° |
| C2 | C3 | N10 | H7 | 180.0° | 0.1° |
| C2 | C3 | N10 | H8 | 60.0° | 180.0° |
| N9 | C5 | C4 | C3 | 173.0° | 179.7° |
| N9 | C5 | C4 | H1 | 7.0° | 0.1° |
| C5 | N9 | C8 | H3 | 179.9° | 180.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.6° |
| C5 | C4 | C3 | N10 | 179.8° | 180.0° |
| C4 | C5 | N9 | H6 | 6.1° | 0.0° |
| C4 | C3 | C2 | H5 | 179.8° | 179.7° |
| C4 | C3 | N10 | H7 | 0.2° | 179.4° |
| C4 | C3 | N10 | H8 | 120.2° | 0.5° |
| N10 | C3 | C4 | H1 | 0.2° | 0.3° |
| N10 | C3 | C2 | H5 | 0.4° | 0.3° |
| C3 | N10 | H7 | H8 | 120.0° | 179.9° |
| H2 | C7 | C8 | H3 | 0.1° | 0.0° |
| H3 | C8 | N9 | H6 | 0.1° | 0.1° |
| H4 | C1 | C2 | H5 | 0.2° | 0.0° |
