A1I9X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | C5 | doub | 1.30Å | 1.32Å | Aromatic |
| N6 | N2 | sing | 1.40Å | 1.35Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
| N2 | C1 | sing | 1.47Å | 1.46Å | |
| N2 | C3 | sing | 1.34Å | 1.34Å | Aromatic |
| O8 | C7 | doub | 1.22Å | 1.23Å | |
| C4 | C7 | sing | 1.47Å | 1.50Å | |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | N9 | sing | 1.35Å | 1.33Å | |
| N9 | C10 | sing | 1.46Å | 1.46Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | N16 | sing | 1.32Å | 1.34Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.37Å | Aromatic |
| N16 | C15 | doub | 1.32Å | 1.34Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N9 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | N6 | N2 | 104.6° | 108.9° |
| N6 | C5 | C4 | 111.8° | 108.0° |
| N6 | C5 | H5 | 124.1° | 126.0° |
| N6 | N2 | C1 | 120.1° | 125.7° |
| N6 | N2 | C3 | 112.6° | 108.5° |
| C5 | C4 | C7 | 127.8° | 126.4° |
| C5 | C4 | C3 | 104.2° | 107.2° |
| C4 | C5 | H5 | 124.1° | 126.0° |
| C1 | N2 | C3 | 127.3° | 125.8° |
| N2 | C1 | H1C | 109.5° | 109.5° |
| N2 | C1 | H1B | 109.5° | 109.5° |
| N2 | C1 | H1A | 109.4° | 109.4° |
| N2 | C3 | C4 | 106.7° | 107.4° |
| N2 | C3 | H3 | 126.7° | 126.3° |
| O8 | C7 | C4 | 120.5° | 120.0° |
| O8 | C7 | N9 | 122.7° | 120.0° |
| C7 | C4 | C3 | 127.9° | 126.4° |
| C4 | C7 | N9 | 116.8° | 120.0° |
| C4 | C3 | H3 | 126.7° | 126.3° |
| C7 | N9 | C10 | 121.8° | 120.0° |
| C7 | N9 | H9 | 119.1° | 120.0° |
| N9 | C10 | C11 | 113.3° | 109.5° |
| N9 | C10 | H10A | 108.5° | 109.5° |
| N9 | C10 | H10B | 108.5° | 109.5° |
| C10 | N9 | H9 | 119.1° | 120.0° |
| C10 | C11 | C12 | 121.6° | 119.6° |
| C10 | C11 | N16 | 115.9° | 119.6° |
| C11 | C10 | H10A | 108.5° | 109.5° |
| C11 | C10 | H10B | 108.5° | 109.4° |
| C11 | C12 | C13 | 118.5° | 119.1° |
| C12 | C11 | N16 | 122.4° | 120.8° |
| C11 | C12 | H12 | 120.7° | 120.4° |
| C12 | C13 | C14 | 119.8° | 118.4° |
| C12 | C13 | H13 | 120.1° | 120.7° |
| C13 | C12 | H12 | 120.8° | 120.4° |
| C11 | N16 | C15 | 117.6° | 121.7° |
| C13 | C14 | C15 | 118.0° | 119.2° |
| C14 | C13 | H13 | 120.1° | 120.8° |
| C13 | C14 | H14 | 121.0° | 120.4° |
| N16 | C15 | C14 | 123.6° | 120.8° |
| N16 | C15 | H15 | 118.2° | 119.6° |
| C14 | C15 | H15 | 118.2° | 119.6° |
| C15 | C14 | H14 | 121.0° | 120.4° |
| H10A | C10 | H10B | 109.5° | 109.5° |
| H1C | C1 | H1B | 109.4° | 109.5° |
| H1C | C1 | H1A | 109.5° | 109.4° |
| H1B | C1 | H1A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C5 | N6 | N2 | C1 | 178.6° | 179.8° |
| C5 | N6 | N2 | C3 | 0.1° | 0.0° |
| N6 | C5 | C4 | C7 | 178.5° | 180.0° |
| N6 | C5 | C4 | C3 | 0.3° | 0.3° |
| N2 | N6 | C5 | C4 | 0.1° | 0.2° |
| N6 | N2 | C1 | C3 | 178.2° | 179.8° |
| N6 | N2 | C3 | C4 | 0.3° | 0.1° |
| N2 | N6 | C5 | H5 | 179.9° | 179.9° |
| N6 | N2 | C1 | H1C | 0.0° | 89.8° |
| N6 | N2 | C1 | H1B | 120.0° | 30.2° |
| N6 | N2 | C1 | H1A | 120.0° | 150.2° |
| N6 | N2 | C3 | H3 | 179.7° | 179.8° |
| C5 | C4 | C3 | N2 | 0.3° | 0.3° |
| C5 | C4 | C7 | O8 | 0.5° | 179.6° |
| C5 | C4 | C7 | C3 | 177.8° | 179.7° |
| C5 | C4 | C7 | N9 | 179.8° | 0.4° |
| C5 | C4 | C3 | H3 | 179.7° | 179.7° |
| C1 | N2 | C3 | C4 | 178.7° | 180.0° |
| N2 | C1 | H1C | H1B | 120.0° | 120.1° |
| N2 | C1 | H1C | H1A | 120.0° | 119.9° |
| N2 | C1 | H1B | H1A | 120.0° | 120.0° |
| C1 | N2 | C3 | H3 | 1.3° | 0.0° |
| N2 | C3 | C4 | C7 | 178.6° | 180.0° |
| N2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C3 | N2 | C1 | H1C | 178.3° | 90.0° |
| C3 | N2 | C1 | H1B | 61.8° | 150.0° |
| C3 | N2 | C1 | H1A | 58.2° | 30.0° |
| O8 | C7 | C4 | N9 | 179.7° | 180.0° |
| O8 | C7 | C4 | C3 | 177.4° | 0.0° |
| O8 | C7 | N9 | C10 | 0.1° | 0.0° |
| O8 | C7 | N9 | H9 | 179.9° | 180.0° |
| C4 | C7 | N9 | C10 | 179.6° | 180.0° |
| C7 | C4 | C5 | H5 | 1.5° | 0.1° |
| C7 | C4 | C3 | H3 | 1.4° | 0.0° |
| C4 | C7 | N9 | H9 | 0.5° | 0.0° |
| C3 | C4 | C7 | N9 | 2.3° | 180.0° |
| C3 | C4 | C5 | H5 | 179.7° | 179.8° |
| C7 | N9 | C10 | H9 | 180.0° | 180.0° |
| C7 | N9 | C10 | C11 | 93.4° | 180.0° |
| C7 | N9 | C10 | H10A | 27.2° | 60.0° |
| C7 | N9 | C10 | H10B | 146.1° | 60.0° |
| N9 | C10 | C11 | H10A | 120.6° | 120.0° |
| N9 | C10 | C11 | H10B | 120.6° | 120.0° |
| N9 | C10 | C11 | C12 | 98.5° | 95.8° |
| N9 | C10 | C11 | N16 | 81.7° | 85.0° |
| N9 | C10 | H10A | H10B | 118.2° | 120.0° |
| C10 | C11 | C12 | N16 | 179.9° | 179.2° |
| C10 | C11 | C12 | C13 | 179.9° | 179.7° |
| C10 | C11 | N16 | C15 | 179.8° | 180.0° |
| C11 | C10 | H10A | H10B | 118.2° | 120.0° |
| C10 | C11 | C12 | H12 | 0.1° | 0.2° |
| C11 | C10 | N9 | H9 | 86.6° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.0° |
| C12 | C11 | N16 | C15 | 0.0° | 0.8° |
| C12 | C11 | C10 | H10A | 22.1° | 144.2° |
| C12 | C11 | C10 | H10B | 141.0° | 24.2° |
| C11 | C12 | C13 | H13 | 180.0° | 179.7° |
| C13 | C12 | C11 | N16 | 0.0° | 0.6° |
| C12 | C13 | C14 | H13 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 0.0° | 0.2° |
| C12 | C13 | C14 | H14 | 180.0° | 179.7° |
| C11 | N16 | C15 | C14 | 0.0° | 0.5° |
| N16 | C11 | C10 | H10A | 157.7° | 35.0° |
| N16 | C11 | C10 | H10B | 38.9° | 155.0° |
| C11 | N16 | C15 | H15 | 180.0° | 179.4° |
| N16 | C11 | C12 | H12 | 180.0° | 179.4° |
| C13 | C14 | C15 | N16 | 0.0° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | H15 | 180.0° | 179.9° |
| C14 | C13 | C12 | H12 | 180.0° | 179.9° |
| N16 | C15 | C14 | H15 | 180.0° | 179.9° |
| N16 | C15 | C14 | H14 | 180.0° | 179.9° |
| C15 | C14 | C13 | H13 | 180.0° | 180.0° |
| H10A | C10 | N9 | H9 | 152.8° | 120.0° |
| H10B | C10 | N9 | H9 | 34.0° | 120.0° |
| H13 | C13 | C12 | H12 | 0.0° | 0.3° |
| H13 | C13 | C14 | H14 | 0.0° | 0.1° |
| H15 | C15 | C14 | H14 | 0.0° | 0.0° |
| H1C | C1 | H1B | H1A | 120.0° | 119.9° |
