A1I78
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C | sing | 1.39Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| CL | C | sing | 1.74Å | 1.75Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | N1 | sing | 1.46Å | 1.45Å | |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | N1 | sing | 1.39Å | 1.36Å | |
| C2 | N | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | N | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 119.7° | 120.0° |
| C8 | C9 | C10 | 120.2° | 120.0° |
| C9 | C8 | H11 | 120.2° | 120.0° |
| C8 | C9 | H12 | 119.9° | 120.0° |
| C8 | C7 | C6 | 120.3° | 120.0° |
| C8 | C7 | H10 | 119.9° | 120.0° |
| C7 | C8 | H11 | 120.1° | 120.0° |
| C9 | C10 | C5 | 120.9° | 120.0° |
| C9 | C10 | H1 | 119.6° | 120.0° |
| C10 | C9 | H12 | 119.9° | 120.0° |
| C7 | C6 | C5 | 120.6° | 120.0° |
| C7 | C6 | H9 | 119.7° | 120.0° |
| C6 | C7 | H10 | 119.8° | 120.0° |
| C10 | C5 | C6 | 118.3° | 120.0° |
| C10 | C5 | C4 | 120.7° | 120.0° |
| C5 | C10 | H1 | 119.6° | 120.0° |
| C11 | C12 | C | 119.1° | 118.5° |
| C12 | C11 | C2 | 118.4° | 119.1° |
| C12 | C11 | H2 | 120.8° | 120.5° |
| C11 | C12 | H4 | 120.5° | 120.8° |
| C12 | C | CL | 119.8° | 120.3° |
| C12 | C | C1 | 119.3° | 119.3° |
| C | C12 | H4 | 120.4° | 120.7° |
| C6 | C5 | C4 | 120.9° | 120.0° |
| C5 | C6 | H9 | 119.7° | 120.0° |
| C11 | C2 | N1 | 121.0° | 119.6° |
| C11 | C2 | N | 122.5° | 120.6° |
| C2 | C11 | H2 | 120.8° | 120.5° |
| C5 | C4 | C3 | 111.2° | 109.5° |
| C5 | C4 | H7 | 109.1° | 109.5° |
| C5 | C4 | H8 | 109.0° | 109.5° |
| CL | C | C1 | 120.9° | 120.3° |
| C4 | C3 | N1 | 113.6° | 109.5° |
| C4 | C3 | H5 | 108.4° | 109.5° |
| C4 | C3 | H6 | 108.4° | 109.5° |
| C3 | C4 | H7 | 109.0° | 109.5° |
| C3 | C4 | H8 | 109.0° | 109.5° |
| C3 | N1 | C2 | 124.7° | 120.0° |
| N1 | C3 | H5 | 108.4° | 109.5° |
| N1 | C3 | H6 | 108.4° | 109.5° |
| C3 | N1 | H13 | 105.5° | 120.0° |
| C | C1 | N | 122.7° | 120.8° |
| C | C1 | H3 | 118.7° | 119.6° |
| N1 | C2 | N | 116.5° | 119.7° |
| C2 | N1 | H13 | 105.6° | 119.9° |
| C2 | N | C1 | 118.0° | 121.7° |
| N | C1 | H3 | 118.6° | 119.6° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H7 | C4 | H8 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H11 | 180.0° | 179.4° |
| C8 | C9 | C10 | H12 | 180.0° | 179.4° |
| C9 | C8 | C7 | C6 | 0.4° | 0.3° |
| C8 | C9 | C10 | C5 | 0.1° | 0.6° |
| C8 | C9 | C10 | H1 | 179.9° | 179.7° |
| C9 | C8 | C7 | H10 | 179.6° | 179.7° |
| C7 | C8 | C9 | C10 | 0.9° | 0.6° |
| C8 | C7 | C6 | H10 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.9° | 0.0° |
| C8 | C7 | C6 | H9 | 179.1° | 180.0° |
| C7 | C8 | C9 | H12 | 179.1° | 180.0° |
| C9 | C10 | C5 | H1 | 180.0° | 179.8° |
| C9 | C10 | C5 | C6 | 1.2° | 0.3° |
| C9 | C10 | C5 | C4 | 175.6° | 179.8° |
| C10 | C9 | C8 | H11 | 179.1° | 180.0° |
| C7 | C6 | C5 | C10 | 1.7° | 0.0° |
| C7 | C6 | C5 | H9 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 175.0° | 180.0° |
| C6 | C7 | C8 | H11 | 179.6° | 179.7° |
| C10 | C5 | C6 | C4 | 176.7° | 180.0° |
| C10 | C5 | C4 | C3 | 71.2° | 90.0° |
| C10 | C5 | C4 | H7 | 168.5° | 30.0° |
| C10 | C5 | C4 | H8 | 49.1° | 149.9° |
| C10 | C5 | C6 | H9 | 178.3° | 180.0° |
| C5 | C10 | C9 | H12 | 179.9° | 180.0° |
| C11 | C12 | C | H4 | 180.0° | 179.9° |
| C12 | C11 | C2 | H2 | 180.0° | 179.7° |
| C11 | C12 | C | CL | 179.7° | 179.7° |
| C11 | C12 | C | C1 | 0.4° | 0.5° |
| C12 | C11 | C2 | N1 | 178.3° | 179.7° |
| C12 | C11 | C2 | N | 0.0° | 0.2° |
| C | C12 | C11 | C2 | 0.5° | 0.0° |
| C12 | C | CL | C1 | 179.3° | 179.2° |
| C12 | C | C1 | N | 0.0° | 0.7° |
| C | C12 | C11 | H2 | 179.6° | 179.7° |
| C12 | C | C1 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 105.5° | 90.0° |
| C6 | C5 | C10 | H1 | 178.8° | 180.0° |
| C6 | C5 | C4 | H7 | 14.8° | 150.0° |
| C6 | C5 | C4 | H8 | 134.3° | 30.0° |
| C5 | C6 | C7 | H10 | 179.1° | 180.0° |
| C11 | C2 | N1 | C3 | 3.0° | 0.0° |
| C11 | C2 | N1 | N | 178.3° | 179.9° |
| C11 | C2 | N | C1 | 0.4° | 0.0° |
| C2 | C11 | C12 | H4 | 179.5° | 179.9° |
| C11 | C2 | N1 | H13 | 125.0° | 180.0° |
| C5 | C4 | C3 | H7 | 120.3° | 120.0° |
| C5 | C4 | C3 | H8 | 120.3° | 120.0° |
| C5 | C4 | C3 | N1 | 163.3° | 180.0° |
| C4 | C5 | C10 | H1 | 4.5° | 0.0° |
| C5 | C4 | C3 | H5 | 42.7° | 60.0° |
| C5 | C4 | C3 | H6 | 76.1° | 60.0° |
| C5 | C4 | H7 | H8 | 119.2° | 120.0° |
| C4 | C5 | C6 | H9 | 5.0° | 0.1° |
| CL | C | C1 | N | 179.3° | 180.0° |
| CL | C | C1 | H3 | 0.8° | 0.7° |
| CL | C | C12 | H4 | 0.3° | 0.2° |
| C4 | C3 | N1 | H5 | 120.6° | 120.0° |
| C4 | C3 | N1 | H6 | 120.6° | 120.0° |
| C4 | C3 | N1 | C2 | 120.9° | 180.0° |
| C4 | C3 | H5 | H6 | 118.1° | 120.0° |
| C3 | C4 | H7 | H8 | 119.2° | 120.0° |
| C4 | C3 | N1 | H13 | 117.0° | 0.0° |
| C3 | N1 | C2 | H13 | 122.0° | 180.0° |
| C3 | N1 | C2 | N | 175.4° | 179.9° |
| N1 | C3 | H5 | H6 | 118.1° | 120.0° |
| N1 | C3 | C4 | H7 | 76.4° | 60.0° |
| N1 | C3 | C4 | H8 | 43.0° | 60.0° |
| C | C1 | N | C2 | 0.5° | 0.5° |
| C | C1 | N | H3 | 180.0° | 179.3° |
| C1 | C | C12 | H4 | 179.6° | 179.5° |
| N1 | C2 | N | C1 | 177.9° | 180.0° |
| N1 | C2 | C11 | H2 | 1.8° | 0.0° |
| C2 | N1 | C3 | H5 | 0.3° | 60.0° |
| C2 | N1 | C3 | H6 | 118.5° | 60.0° |
| N | C2 | C11 | H2 | 180.0° | 180.0° |
| C2 | N | C1 | H3 | 179.5° | 179.8° |
| N | C2 | N1 | H13 | 53.3° | 0.0° |
| H1 | C10 | C9 | H12 | 0.1° | 0.3° |
| H2 | C11 | C12 | H4 | 0.4° | 0.3° |
| H5 | C3 | C4 | H7 | 163.0° | 60.0° |
| H5 | C3 | C4 | H8 | 77.6° | 180.0° |
| H5 | C3 | N1 | H13 | 122.4° | 120.0° |
| H6 | C3 | C4 | H7 | 44.2° | 180.0° |
| H6 | C3 | C4 | H8 | 163.6° | 60.0° |
| H6 | C3 | N1 | H13 | 3.6° | 120.0° |
| H9 | C6 | C7 | H10 | 0.9° | 0.0° |
| H10 | C7 | C8 | H11 | 0.4° | 0.3° |
| H11 | C8 | C9 | H12 | 0.9° | 0.6° |
