A1H9X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.22Å | |
| C1 | N1 | sing | 1.35Å | 1.37Å | |
| N1 | C2 | sing | 1.37Å | 1.34Å | |
| C2 | C3 | doub | 1.35Å | 1.37Å | |
| C3 | N2 | sing | 1.41Å | 1.37Å | |
| N2 | C4 | sing | 1.47Å | 1.45Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C11 | sing | 1.42Å | 1.44Å | |
| C11 | O2 | doub | 1.22Å | 1.23Å | |
| C11 | N3 | sing | 1.35Å | 1.38Å | |
| C1 | N3 | sing | 1.35Å | 1.37Å | |
| C5 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 122.8° | 119.5° |
| O1 | C1 | N3 | 122.0° | 119.5° |
| C1 | N1 | C2 | 123.1° | 120.6° |
| N1 | C1 | N3 | 115.2° | 121.0° |
| C1 | N1 | H1 | 118.5° | 119.7° |
| N1 | C2 | C3 | 121.5° | 119.6° |
| C2 | N1 | H1 | 118.4° | 119.7° |
| N1 | C2 | H2 | 119.3° | 120.2° |
| C2 | C3 | N2 | 120.7° | 120.5° |
| C2 | C3 | C11 | 119.1° | 119.0° |
| C3 | C2 | H2 | 119.3° | 120.2° |
| C3 | N2 | C4 | 123.7° | 120.0° |
| N2 | C3 | C11 | 120.2° | 120.5° |
| C3 | N2 | H3 | 105.8° | 120.0° |
| N2 | C4 | C5 | 116.1° | 109.4° |
| N2 | C4 | H4 | 107.8° | 109.5° |
| N2 | C4 | H5 | 107.8° | 109.5° |
| C4 | N2 | H3 | 105.8° | 120.0° |
| C4 | C5 | C6 | 120.8° | 120.0° |
| C4 | C5 | C10 | 120.5° | 120.0° |
| C5 | C4 | H4 | 107.8° | 109.5° |
| C5 | C4 | H5 | 107.8° | 109.5° |
| C5 | C6 | C7 | 120.5° | 120.0° |
| C6 | C5 | C10 | 118.7° | 120.0° |
| C5 | C6 | H6 | 119.7° | 120.0° |
| C6 | C7 | C8 | 120.2° | 120.0° |
| C7 | C6 | H6 | 119.8° | 120.0° |
| C6 | C7 | H7 | 119.9° | 120.0° |
| C7 | C8 | C9 | 119.8° | 120.0° |
| C8 | C7 | H7 | 119.9° | 120.0° |
| C7 | C8 | H8 | 120.1° | 120.0° |
| C8 | C9 | C10 | 120.2° | 120.0° |
| C9 | C8 | H8 | 120.1° | 120.1° |
| C8 | C9 | H9 | 119.9° | 120.0° |
| C9 | C10 | C5 | 120.6° | 120.0° |
| C9 | C10 | H10 | 119.7° | 120.0° |
| C10 | C9 | H9 | 119.9° | 120.0° |
| C3 | C11 | O2 | 126.3° | 120.3° |
| C3 | C11 | N3 | 114.7° | 119.4° |
| O2 | C11 | N3 | 119.0° | 120.3° |
| C11 | N3 | C1 | 126.4° | 120.4° |
| C11 | N3 | H11 | 116.8° | 119.8° |
| C1 | N3 | H11 | 116.8° | 119.8° |
| C5 | C10 | H10 | 119.7° | 120.0° |
| H4 | C4 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | N3 | 179.8° | 180.0° |
| O1 | C1 | N1 | C2 | 179.3° | 180.0° |
| O1 | C1 | N3 | C11 | 179.9° | 179.4° |
| O1 | C1 | N1 | H1 | 0.6° | 0.3° |
| O1 | C1 | N3 | H11 | 0.1° | 0.1° |
| C1 | N1 | C2 | H1 | 180.0° | 179.7° |
| C1 | N1 | C2 | C3 | 1.5° | 0.2° |
| N1 | C1 | N3 | C11 | 0.3° | 0.6° |
| N1 | C1 | N3 | H11 | 179.7° | 180.0° |
| C1 | N1 | C2 | H2 | 178.5° | 179.7° |
| N1 | C2 | C3 | H2 | 180.0° | 180.0° |
| N1 | C2 | C3 | N2 | 179.8° | 180.0° |
| N1 | C2 | C3 | C11 | 1.4° | 0.0° |
| C2 | N1 | C1 | N3 | 0.9° | 0.0° |
| C2 | C3 | N2 | C11 | 178.3° | 180.0° |
| C2 | C3 | N2 | C4 | 54.8° | 180.0° |
| C2 | C3 | C11 | O2 | 179.4° | 179.7° |
| C2 | C3 | C11 | N3 | 0.8° | 0.5° |
| C3 | C2 | N1 | H1 | 178.5° | 180.0° |
| C2 | C3 | N2 | H3 | 176.7° | 0.0° |
| C3 | N2 | C4 | H3 | 122.0° | 180.0° |
| C3 | N2 | C4 | C5 | 94.2° | 180.0° |
| N2 | C3 | C11 | O2 | 1.0° | 0.3° |
| N2 | C3 | C11 | N3 | 179.2° | 179.5° |
| C3 | N2 | C4 | H4 | 26.8° | 60.0° |
| C3 | N2 | C4 | H5 | 144.8° | 60.0° |
| N2 | C3 | C2 | H2 | 0.2° | 0.0° |
| N2 | C4 | C5 | H4 | 121.0° | 120.0° |
| N2 | C4 | C5 | H5 | 121.0° | 120.0° |
| N2 | C4 | C5 | C6 | 94.1° | 90.0° |
| C4 | N2 | C3 | C11 | 123.6° | 0.0° |
| N2 | C4 | C5 | C10 | 86.4° | 90.3° |
| N2 | C4 | H4 | H5 | 117.0° | 120.0° |
| C4 | C5 | C6 | C10 | 179.5° | 179.7° |
| C4 | C5 | C6 | C7 | 179.6° | 180.0° |
| C4 | C5 | C10 | C9 | 179.6° | 179.8° |
| C5 | C4 | H4 | H5 | 117.0° | 120.0° |
| C4 | C5 | C6 | H6 | 0.4° | 0.1° |
| C4 | C5 | C10 | H10 | 0.4° | 0.1° |
| C5 | C4 | N2 | H3 | 143.8° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.0° | 0.1° |
| C6 | C5 | C10 | C9 | 0.0° | 0.5° |
| C6 | C5 | C4 | H4 | 145.0° | 150.0° |
| C6 | C5 | C4 | H5 | 26.9° | 29.9° |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| C6 | C5 | C10 | H10 | 179.9° | 179.7° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C7 | C6 | C5 | C10 | 0.1° | 0.3° |
| C6 | C7 | C8 | H8 | 179.9° | 179.9° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.1° | 0.2° |
| C8 | C7 | C6 | H6 | 180.0° | 180.0° |
| C7 | C8 | C9 | H9 | 179.9° | 179.9° |
| C8 | C9 | C10 | H9 | 180.0° | 179.8° |
| C8 | C9 | C10 | C5 | 0.0° | 0.5° |
| C9 | C8 | C7 | H7 | 179.9° | 180.0° |
| C8 | C9 | C10 | H10 | 180.0° | 179.8° |
| C9 | C10 | C5 | H10 | 180.0° | 179.8° |
| C10 | C9 | C8 | H8 | 179.9° | 179.9° |
| C3 | C11 | O2 | N3 | 179.8° | 179.7° |
| C3 | C11 | N3 | C1 | 0.3° | 0.8° |
| C3 | C11 | N3 | H11 | 179.7° | 179.8° |
| C11 | C3 | C2 | H2 | 178.6° | 180.0° |
| C11 | C3 | N2 | H3 | 1.6° | 180.0° |
| O2 | C11 | N3 | C1 | 179.8° | 179.4° |
| O2 | C11 | N3 | H11 | 0.2° | 0.0° |
| C11 | N3 | C1 | H11 | 180.0° | 179.4° |
| N3 | C1 | N1 | H1 | 179.1° | 179.7° |
| C10 | C5 | C4 | H4 | 34.6° | 29.7° |
| C10 | C5 | C4 | H5 | 152.6° | 149.7° |
| C10 | C5 | C6 | H6 | 179.9° | 179.8° |
| C5 | C10 | C9 | H9 | 179.9° | 179.7° |
| H1 | N1 | C2 | H2 | 1.5° | 0.0° |
| H4 | C4 | N2 | H3 | 95.2° | 120.0° |
| H5 | C4 | N2 | H3 | 22.9° | 119.9° |
| H6 | C6 | C7 | H7 | 0.0° | 0.0° |
| H7 | C7 | C8 | H8 | 0.1° | 0.1° |
| H8 | C8 | C9 | H9 | 0.1° | 0.0° |
| H10 | C10 | C9 | H9 | 0.0° | 0.1° |
