A1IPO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.41Å | |
| O2 | C3 | sing | 1.36Å | 1.37Å | |
| C3 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| C3 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.50Å | |
| C9 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | N6 | doub | 1.32Å | 1.35Å | Aromatic |
| C7 | N6 | sing | 1.32Å | 1.34Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.49Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| C5 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O2 | C3 | 115.8° | 117.0° |
| O2 | C1 | H1 | 109.5° | 109.5° |
| O2 | C1 | H2 | 109.5° | 109.4° |
| O2 | C1 | H3 | 109.5° | 109.4° |
| O2 | C3 | C4 | 122.8° | 120.9° |
| O2 | C3 | C9 | 115.7° | 120.9° |
| C4 | C3 | C9 | 121.5° | 118.3° |
| C3 | C4 | C5 | 115.6° | 119.1° |
| C3 | C4 | H10 | 122.2° | 120.4° |
| C3 | C9 | C10 | 120.5° | 120.4° |
| C3 | C9 | C7 | 118.2° | 119.1° |
| C4 | C5 | N6 | 124.2° | 120.9° |
| C5 | C4 | H10 | 122.2° | 120.5° |
| C4 | C5 | H11 | 117.9° | 119.6° |
| C10 | C9 | C7 | 121.3° | 120.5° |
| C9 | C10 | H7 | 109.5° | 109.5° |
| C9 | C10 | H8 | 109.5° | 109.5° |
| C9 | C10 | H9 | 109.5° | 109.5° |
| C9 | C7 | N6 | 122.4° | 120.8° |
| C9 | C7 | C8 | 123.5° | 119.6° |
| C5 | N6 | C7 | 117.8° | 121.8° |
| N6 | C5 | H11 | 117.9° | 119.6° |
| N6 | C7 | C8 | 114.0° | 119.6° |
| C7 | C8 | H4 | 109.5° | 109.5° |
| C7 | C8 | H5 | 109.4° | 109.5° |
| C7 | C8 | H6 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H4 | C8 | H6 | 109.5° | 109.4° |
| H5 | C8 | H6 | 109.5° | 109.4° |
| H7 | C10 | H8 | 109.4° | 109.5° |
| H7 | C10 | H9 | 109.4° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O2 | C3 | C4 | 6.9° | 0.0° |
| C1 | O2 | C3 | C9 | 175.7° | 179.8° |
| O2 | C1 | H1 | H2 | 120.0° | 120.0° |
| O2 | C1 | H1 | H3 | 120.0° | 119.9° |
| O2 | C1 | H2 | H3 | 120.0° | 119.9° |
| O2 | C3 | C4 | C9 | 177.3° | 179.8° |
| O2 | C3 | C4 | C5 | 178.3° | 179.7° |
| O2 | C3 | C9 | C10 | 0.4° | 0.2° |
| O2 | C3 | C9 | C7 | 178.6° | 179.8° |
| C3 | O2 | C1 | H1 | 180.0° | 60.0° |
| C3 | O2 | C1 | H2 | 60.0° | 179.9° |
| C3 | O2 | C1 | H3 | 60.0° | 60.0° |
| O2 | C3 | C4 | H10 | 1.7° | 0.2° |
| C3 | C4 | C5 | H10 | 180.0° | 179.9° |
| C4 | C3 | C9 | C10 | 177.1° | 180.0° |
| C4 | C3 | C9 | C7 | 3.9° | 0.1° |
| C3 | C4 | C5 | N6 | 4.0° | 0.0° |
| C3 | C4 | C5 | H11 | 176.0° | 180.0° |
| C9 | C3 | C4 | C5 | 1.0° | 0.1° |
| C3 | C9 | C10 | C7 | 179.0° | 180.0° |
| C3 | C9 | C7 | N6 | 2.1° | 0.1° |
| C3 | C9 | C7 | C8 | 175.8° | 179.9° |
| C3 | C9 | C10 | H7 | 89.5° | 90.0° |
| C3 | C9 | C10 | H8 | 150.5° | 150.0° |
| C3 | C9 | C10 | H9 | 30.5° | 30.0° |
| C9 | C3 | C4 | H10 | 179.0° | 180.0° |
| C4 | C5 | N6 | H11 | 180.0° | 180.0° |
| C4 | C5 | N6 | C7 | 5.8° | 0.1° |
| C10 | C9 | C7 | N6 | 178.9° | 179.9° |
| C10 | C9 | C7 | C8 | 3.2° | 0.0° |
| C9 | C10 | H7 | H8 | 120.0° | 120.0° |
| C9 | C10 | H7 | H9 | 120.0° | 120.0° |
| C9 | C10 | H8 | H9 | 120.0° | 120.0° |
| C9 | C7 | N6 | C5 | 2.5° | 0.1° |
| C9 | C7 | N6 | C8 | 178.1° | 179.9° |
| C9 | C7 | C8 | H4 | 178.1° | 89.9° |
| C9 | C7 | C8 | H5 | 61.9° | 30.1° |
| C9 | C7 | C8 | H6 | 58.1° | 150.0° |
| C7 | C9 | C10 | H7 | 89.5° | 90.0° |
| C7 | C9 | C10 | H8 | 30.5° | 30.0° |
| C7 | C9 | C10 | H9 | 150.5° | 150.0° |
| C5 | N6 | C7 | C8 | 179.4° | 180.0° |
| N6 | C5 | C4 | H10 | 176.0° | 180.0° |
| N6 | C7 | C8 | H4 | 0.0° | 89.9° |
| N6 | C7 | C8 | H5 | 120.0° | 150.0° |
| N6 | C7 | C8 | H6 | 120.0° | 30.1° |
| C7 | N6 | C5 | H11 | 174.2° | 179.9° |
| C7 | C8 | H4 | H5 | 120.0° | 120.1° |
| C7 | C8 | H4 | H6 | 120.0° | 120.1° |
| C7 | C8 | H5 | H6 | 120.0° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H4 | C8 | H5 | H6 | 120.0° | 119.9° |
| H7 | C10 | H8 | H9 | 119.9° | 120.0° |
| H10 | C4 | C5 | H11 | 4.0° | 0.1° |
