A1IGI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.46Å | 1.46Å | |
| N1 | C2 | sing | 1.46Å | 1.46Å | |
| N1 | C3 | sing | 1.35Å | 1.34Å | |
| C3 | O1 | doub | 1.22Å | 1.23Å | |
| C3 | C4 | sing | 1.48Å | 1.51Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | O2 | sing | 1.36Å | 1.36Å | |
| C4 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| O2 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 114.6° | 120.0° |
| C1 | N1 | C3 | 125.5° | 120.0° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.4° |
| C2 | N1 | C3 | 119.8° | 120.0° |
| N1 | C2 | H5 | 109.5° | 109.5° |
| N1 | C2 | H6 | 109.5° | 109.5° |
| N1 | C2 | H4 | 109.4° | 109.5° |
| N1 | C3 | O1 | 121.3° | 120.0° |
| N1 | C3 | C4 | 119.9° | 120.0° |
| O1 | C3 | C4 | 118.8° | 120.0° |
| C3 | C4 | C5 | 123.0° | 120.2° |
| C3 | C4 | C9 | 118.1° | 120.1° |
| C4 | C5 | C6 | 119.9° | 119.8° |
| C5 | C4 | C9 | 118.9° | 119.7° |
| C4 | C5 | H7 | 120.1° | 120.1° |
| C5 | C6 | C7 | 120.7° | 120.0° |
| C5 | C6 | O2 | 120.2° | 119.9° |
| C6 | C5 | H7 | 120.1° | 120.1° |
| C6 | C7 | C8 | 119.4° | 120.3° |
| C7 | C6 | O2 | 119.0° | 120.0° |
| C6 | C7 | H8 | 120.3° | 119.9° |
| C7 | C8 | C9 | 120.2° | 120.2° |
| C8 | C7 | H8 | 120.3° | 119.9° |
| C7 | C8 | H9 | 119.9° | 119.9° |
| C8 | C9 | C4 | 120.8° | 120.0° |
| C9 | C8 | H9 | 119.9° | 119.9° |
| C8 | C9 | H10 | 119.6° | 120.0° |
| C6 | O2 | H11 | 109.5° | 114.0° |
| C4 | C9 | H10 | 119.6° | 120.0° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H5 | C2 | H6 | 109.5° | 109.4° |
| H5 | C2 | H4 | 109.5° | 109.5° |
| H6 | C2 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | C3 | 177.2° | 179.7° |
| C1 | N1 | C3 | O1 | 167.0° | 175.8° |
| C1 | N1 | C3 | C4 | 14.1° | 4.3° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| N1 | C1 | H1 | H3 | 120.0° | 120.0° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | N1 | C2 | H5 | 180.0° | 179.8° |
| C1 | N1 | C2 | H6 | 60.0° | 60.3° |
| C1 | N1 | C2 | H4 | 60.0° | 59.7° |
| C2 | N1 | C3 | O1 | 10.0° | 4.5° |
| C2 | N1 | C3 | C4 | 169.0° | 175.5° |
| C2 | N1 | C1 | H1 | 180.0° | 95.1° |
| C2 | N1 | C1 | H2 | 60.0° | 144.8° |
| C2 | N1 | C1 | H3 | 60.0° | 24.9° |
| N1 | C2 | H5 | H6 | 120.0° | 120.0° |
| N1 | C2 | H5 | H4 | 120.0° | 120.0° |
| N1 | C2 | H6 | H4 | 120.0° | 120.0° |
| N1 | C3 | O1 | C4 | 178.9° | 179.9° |
| N1 | C3 | C4 | C5 | 43.3° | 138.8° |
| N1 | C3 | C4 | C9 | 139.0° | 41.4° |
| C3 | N1 | C1 | H1 | 2.9° | 85.1° |
| C3 | N1 | C1 | H2 | 117.0° | 34.9° |
| C3 | N1 | C1 | H3 | 123.0° | 154.9° |
| C3 | N1 | C2 | H5 | 2.8° | 0.0° |
| C3 | N1 | C2 | H6 | 122.8° | 120.0° |
| C3 | N1 | C2 | H4 | 117.2° | 120.0° |
| O1 | C3 | C4 | C5 | 135.6° | 41.1° |
| O1 | C3 | C4 | C9 | 42.1° | 138.6° |
| C3 | C4 | C5 | C9 | 177.7° | 179.8° |
| C3 | C4 | C5 | C6 | 179.5° | 179.7° |
| C3 | C4 | C9 | C8 | 178.4° | 179.7° |
| C3 | C4 | C5 | H7 | 0.5° | 0.3° |
| C3 | C4 | C9 | H10 | 1.7° | 0.3° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.9° | 0.0° |
| C5 | C4 | C9 | C8 | 3.9° | 0.1° |
| C4 | C5 | C6 | O2 | 179.7° | 180.0° |
| C5 | C4 | C9 | H10 | 176.1° | 180.0° |
| C5 | C6 | C7 | O2 | 178.8° | 180.0° |
| C5 | C6 | C7 | C8 | 0.2° | 0.1° |
| C6 | C5 | C4 | C9 | 2.9° | 0.0° |
| C5 | C6 | C7 | H8 | 179.8° | 180.0° |
| C5 | C6 | O2 | H11 | 180.0° | 90.0° |
| C6 | C7 | C8 | H8 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.8° | 0.1° |
| C7 | C6 | C5 | H7 | 179.1° | 180.0° |
| C6 | C7 | C8 | H9 | 179.2° | 179.9° |
| C7 | C6 | O2 | H11 | 1.2° | 89.9° |
| C7 | C8 | C9 | H9 | 180.0° | 179.9° |
| C8 | C7 | C6 | O2 | 178.6° | 180.0° |
| C7 | C8 | C9 | C4 | 2.9° | 0.1° |
| C7 | C8 | C9 | H10 | 177.1° | 179.9° |
| C8 | C9 | C4 | H10 | 180.0° | 179.9° |
| C9 | C8 | C7 | H8 | 179.2° | 180.0° |
| O2 | C6 | C5 | H7 | 0.3° | 0.0° |
| O2 | C6 | C7 | H8 | 1.4° | 0.1° |
| C9 | C4 | C5 | H7 | 177.2° | 180.0° |
| C4 | C9 | C8 | H9 | 177.1° | 179.9° |
| H8 | C7 | C8 | H9 | 0.8° | 0.0° |
| H9 | C8 | C9 | H10 | 2.9° | 0.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H5 | C2 | H6 | H4 | 120.0° | 120.0° |
