A1IGL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.21Å | |
| C1 | O2 | sing | 1.34Å | 1.36Å | |
| O2 | C2 | sing | 1.46Å | 1.44Å | |
| C2 | C3 | sing | 1.54Å | 1.54Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | N1 | sing | 1.47Å | 1.46Å | |
| C1 | N1 | sing | 1.34Å | 1.33Å | |
| C4 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 121.0° | 123.1° |
| O1 | C1 | N1 | 129.5° | 123.1° |
| C1 | O2 | C2 | 109.7° | 109.5° |
| O2 | C1 | N1 | 109.4° | 113.9° |
| O2 | C2 | C3 | 105.3° | 104.0° |
| O2 | C2 | H1 | 110.5° | 110.5° |
| O2 | C2 | H2 | 110.5° | 110.5° |
| C2 | C3 | C4 | 113.1° | 110.6° |
| C2 | C3 | N1 | 100.3° | 103.8° |
| C3 | C2 | H1 | 110.5° | 110.7° |
| C3 | C2 | H2 | 110.5° | 110.3° |
| C2 | C3 | H3 | 109.4° | 110.5° |
| C3 | C4 | C5 | 120.9° | 120.0° |
| C4 | C3 | N1 | 113.3° | 110.8° |
| C3 | C4 | C9 | 120.5° | 120.0° |
| C4 | C3 | H3 | 109.8° | 110.5° |
| C4 | C5 | C6 | 120.7° | 120.0° |
| C5 | C4 | C9 | 118.6° | 120.0° |
| C4 | C5 | H4 | 119.7° | 120.1° |
| C5 | C6 | C7 | 120.0° | 120.0° |
| C6 | C5 | H4 | 119.6° | 120.0° |
| C5 | C6 | H5 | 120.0° | 120.0° |
| C6 | C7 | C8 | 120.0° | 120.0° |
| C7 | C6 | H5 | 120.0° | 120.0° |
| C6 | C7 | H6 | 120.0° | 119.9° |
| C7 | C8 | C9 | 120.3° | 120.0° |
| C8 | C7 | H6 | 120.0° | 120.0° |
| C7 | C8 | H7 | 119.9° | 120.0° |
| C8 | C9 | C4 | 120.5° | 120.0° |
| C9 | C8 | H7 | 119.8° | 120.0° |
| C8 | C9 | H8 | 119.7° | 120.0° |
| C3 | N1 | C1 | 113.8° | 108.9° |
| C3 | N1 | H9 | 123.1° | 125.6° |
| N1 | C3 | H3 | 110.6° | 110.4° |
| C1 | N1 | H9 | 123.1° | 125.5° |
| C4 | C9 | H8 | 119.8° | 120.0° |
| H1 | C2 | H2 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | N1 | 178.0° | 180.0° |
| O1 | C1 | O2 | C2 | 171.9° | 180.0° |
| O1 | C1 | N1 | C3 | 178.8° | 179.7° |
| O1 | C1 | N1 | H9 | 1.2° | 0.0° |
| C1 | O2 | C2 | C3 | 12.4° | 0.3° |
| O2 | C1 | N1 | C3 | 3.4° | 0.2° |
| O2 | C1 | N1 | H9 | 176.6° | 179.9° |
| C1 | O2 | C2 | H1 | 131.7° | 118.6° |
| C1 | O2 | C2 | H2 | 107.0° | 118.6° |
| O2 | C2 | C3 | H1 | 119.3° | 118.7° |
| O2 | C2 | C3 | H2 | 119.3° | 118.5° |
| O2 | C2 | C3 | C4 | 130.5° | 118.5° |
| O2 | C2 | C3 | N1 | 9.5° | 0.4° |
| C2 | O2 | C1 | N1 | 10.1° | 0.0° |
| O2 | C2 | H1 | H2 | 121.9° | 122.7° |
| O2 | C2 | C3 | H3 | 106.8° | 118.8° |
| C2 | C3 | C4 | N1 | 113.3° | 114.5° |
| C2 | C3 | C4 | H3 | 122.5° | 122.7° |
| C2 | C3 | C4 | C5 | 94.9° | 99.9° |
| C2 | C3 | N1 | H3 | 115.4° | 118.5° |
| C2 | C3 | N1 | C1 | 4.1° | 0.4° |
| C2 | C3 | C4 | C9 | 82.6° | 80.3° |
| C2 | C3 | N1 | H9 | 175.9° | 179.9° |
| C3 | C2 | H1 | H2 | 121.9° | 122.6° |
| C3 | C4 | C5 | C9 | 177.5° | 179.7° |
| C3 | C4 | C5 | C6 | 178.5° | 179.7° |
| C3 | C4 | C9 | C8 | 178.8° | 179.8° |
| C4 | C3 | N1 | H3 | 123.7° | 122.8° |
| C4 | C3 | N1 | C1 | 124.9° | 118.4° |
| C4 | C3 | N1 | H9 | 55.0° | 61.3° |
| C3 | C4 | C5 | H4 | 1.5° | 0.2° |
| C4 | C3 | C2 | H1 | 110.1° | 122.7° |
| C4 | C3 | C2 | H2 | 11.2° | 0.1° |
| C3 | C4 | C9 | H8 | 1.2° | 0.3° |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.5° | 0.0° |
| C5 | C4 | C9 | C8 | 1.2° | 0.1° |
| C5 | C4 | C3 | N1 | 18.4° | 145.5° |
| C4 | C5 | C6 | H5 | 179.5° | 179.9° |
| C5 | C4 | C3 | H3 | 142.6° | 22.8° |
| C5 | C4 | C9 | H8 | 178.8° | 179.9° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.0° |
| C6 | C5 | C4 | C9 | 1.0° | 0.0° |
| C5 | C6 | C7 | H6 | 179.7° | 179.9° |
| C6 | C7 | C8 | H6 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.5° | 0.1° |
| C7 | C6 | C5 | H4 | 179.5° | 179.9° |
| C6 | C7 | C8 | H7 | 179.5° | 180.0° |
| C7 | C8 | C9 | H7 | 180.0° | 179.9° |
| C7 | C8 | C9 | C4 | 1.0° | 0.1° |
| C8 | C7 | C6 | H5 | 179.7° | 180.0° |
| C7 | C8 | C9 | H8 | 179.0° | 180.0° |
| C8 | C9 | C4 | H8 | 180.0° | 179.9° |
| C9 | C8 | C7 | H6 | 179.4° | 179.8° |
| C3 | N1 | C1 | H9 | 180.0° | 179.7° |
| N1 | C3 | C4 | C9 | 164.1° | 34.2° |
| N1 | C3 | C2 | H1 | 128.8° | 118.4° |
| N1 | C3 | C2 | H2 | 109.8° | 118.8° |
| C1 | N1 | C3 | H3 | 111.3° | 118.9° |
| C9 | C4 | C5 | H4 | 179.0° | 179.9° |
| C4 | C9 | C8 | H7 | 179.0° | 180.0° |
| C9 | C4 | C3 | H3 | 39.9° | 157.0° |
| H9 | N1 | C3 | H3 | 68.7° | 61.4° |
| H4 | C5 | C6 | H5 | 0.5° | 0.0° |
| H5 | C6 | C7 | H6 | 0.3° | 0.0° |
| H6 | C7 | C8 | H7 | 0.6° | 0.0° |
| H7 | C8 | C9 | H8 | 1.0° | 0.2° |
| H1 | C2 | C3 | H3 | 12.5° | 0.0° |
| H2 | C2 | C3 | H3 | 133.8° | 122.7° |
