A1IL2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C1 | sing | 1.74Å | 1.72Å | |
| CL2 | C12 | sing | 1.74Å | 1.73Å | |
| C1 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | N1 | sing | 1.40Å | 1.39Å | |
| C6 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| N1 | C5 | sing | 1.39Å | 1.41Å | |
| C5 | C10 | doub | 1.41Å | 1.42Å | Aromatic |
| N2 | C8 | doub | 1.33Å | 1.35Å | Aromatic |
| C10 | C8 | sing | 1.41Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| C8 | N3 | sing | 1.37Å | 1.35Å | Aromatic |
| C9 | N4 | doub | 1.30Å | 1.32Å | Aromatic |
| N3 | N4 | sing | 1.40Å | 1.37Å | Aromatic |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C1 | C12 | 121.8° | 119.9° |
| CL1 | C1 | C2 | 117.8° | 119.9° |
| CL2 | C12 | C1 | 121.8° | 120.0° |
| CL2 | C12 | C11 | 117.6° | 120.0° |
| C12 | C1 | C2 | 120.4° | 120.1° |
| C1 | C12 | C11 | 120.6° | 120.0° |
| C1 | C2 | C3 | 119.4° | 120.1° |
| C1 | C2 | H1 | 120.3° | 120.0° |
| C12 | C11 | C4 | 119.0° | 119.9° |
| C12 | C11 | H8 | 120.5° | 120.0° |
| C2 | C3 | C4 | 120.8° | 120.0° |
| C2 | C3 | H2 | 119.6° | 120.1° |
| C3 | C2 | H1 | 120.3° | 119.9° |
| C11 | C4 | C3 | 119.7° | 119.9° |
| C11 | C4 | N1 | 122.2° | 120.0° |
| C4 | C11 | H8 | 120.5° | 120.1° |
| C3 | C4 | N1 | 118.1° | 120.1° |
| C4 | C3 | H2 | 119.6° | 120.0° |
| C4 | N1 | C5 | 132.3° | 120.0° |
| C4 | N1 | H3 | 113.9° | 119.9° |
| C7 | C6 | C5 | 118.3° | 119.4° |
| C6 | C7 | N2 | 124.5° | 121.6° |
| C7 | C6 | H4 | 120.8° | 120.3° |
| C6 | C7 | H5 | 117.8° | 119.1° |
| C6 | C5 | N1 | 125.2° | 121.0° |
| C6 | C5 | C10 | 119.1° | 118.0° |
| C5 | C6 | H4 | 120.9° | 120.3° |
| C7 | N2 | C8 | 116.3° | 121.8° |
| N2 | C7 | H5 | 117.7° | 119.2° |
| N1 | C5 | C10 | 115.6° | 121.0° |
| C5 | N1 | H3 | 113.8° | 120.1° |
| C5 | C10 | C8 | 117.5° | 119.0° |
| C5 | C10 | C9 | 138.0° | 133.8° |
| N2 | C8 | C10 | 124.4° | 120.2° |
| N2 | C8 | N3 | 128.9° | 133.4° |
| C8 | C10 | C9 | 104.6° | 107.2° |
| C10 | C8 | N3 | 106.7° | 106.4° |
| C10 | C9 | N4 | 111.2° | 108.5° |
| C10 | C9 | H7 | 124.5° | 125.8° |
| C8 | N3 | N4 | 111.3° | 108.2° |
| C8 | N3 | H6 | 124.3° | 125.9° |
| C9 | N4 | N3 | 106.2° | 109.7° |
| N4 | C9 | H7 | 124.4° | 125.7° |
| N4 | N3 | H6 | 124.3° | 125.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C1 | C12 | CL2 | 1.0° | 0.0° |
| CL1 | C1 | C12 | C2 | 179.8° | 179.7° |
| CL1 | C1 | C12 | C11 | 179.6° | 180.0° |
| CL1 | C1 | C2 | C3 | 179.6° | 180.0° |
| CL1 | C1 | C2 | H1 | 0.4° | 0.0° |
| CL2 | C12 | C1 | C11 | 179.5° | 180.0° |
| CL2 | C12 | C1 | C2 | 179.2° | 179.7° |
| CL2 | C12 | C11 | C4 | 179.5° | 180.0° |
| CL2 | C12 | C11 | H8 | 0.4° | 0.0° |
| C12 | C1 | C2 | C3 | 0.5° | 0.3° |
| C1 | C12 | C11 | C4 | 0.0° | 0.0° |
| C1 | C12 | C11 | H8 | 179.9° | 180.0° |
| C12 | C1 | C2 | H1 | 179.5° | 179.7° |
| C2 | C1 | C12 | C11 | 0.2° | 0.3° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.6° | 0.0° |
| C1 | C2 | C3 | H2 | 178.4° | 180.0° |
| C12 | C11 | C4 | H8 | 180.0° | 180.0° |
| C12 | C11 | C4 | C3 | 1.1° | 0.2° |
| C12 | C11 | C4 | N1 | 178.6° | 180.0° |
| C2 | C3 | C4 | C11 | 1.9° | 0.3° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | N1 | 177.8° | 180.0° |
| C11 | C4 | C3 | N1 | 179.7° | 179.8° |
| C11 | C4 | N1 | C5 | 30.4° | 41.5° |
| C11 | C4 | N1 | H3 | 149.6° | 138.4° |
| C11 | C4 | C3 | H2 | 178.1° | 179.8° |
| C3 | C4 | N1 | C5 | 149.3° | 138.7° |
| C3 | C4 | C11 | H8 | 178.9° | 179.7° |
| C3 | C4 | N1 | H3 | 30.7° | 41.3° |
| C4 | C3 | C2 | H1 | 178.4° | 180.0° |
| C4 | N1 | C5 | C6 | 31.0° | 7.6° |
| C4 | N1 | C5 | H3 | 180.0° | 179.9° |
| C4 | N1 | C5 | C10 | 152.6° | 172.3° |
| N1 | C4 | C11 | H8 | 1.5° | 0.1° |
| N1 | C4 | C3 | H2 | 2.2° | 0.0° |
| C7 | C6 | C5 | H4 | 180.0° | 180.0° |
| C6 | C7 | N2 | H5 | 180.0° | 179.9° |
| C7 | C6 | C5 | N1 | 178.4° | 179.8° |
| C7 | C6 | C5 | C10 | 2.0° | 0.1° |
| C6 | C7 | N2 | C8 | 0.6° | 0.1° |
| C5 | C6 | C7 | N2 | 2.1° | 0.1° |
| C6 | C5 | N1 | C10 | 176.5° | 179.8° |
| C6 | C5 | C10 | C8 | 0.5° | 0.1° |
| C6 | C5 | C10 | C9 | 178.7° | 180.0° |
| C5 | C6 | C7 | H5 | 177.9° | 180.0° |
| C6 | C5 | N1 | H3 | 149.0° | 172.5° |
| C7 | N2 | C8 | C10 | 1.1° | 0.1° |
| C7 | N2 | C8 | N3 | 178.7° | 180.0° |
| N2 | C7 | C6 | H4 | 177.9° | 179.9° |
| N1 | C5 | C10 | C8 | 177.2° | 179.8° |
| N1 | C5 | C10 | C9 | 2.0° | 0.2° |
| N1 | C5 | C6 | H4 | 1.7° | 0.2° |
| C5 | C10 | C8 | N2 | 1.1° | 0.1° |
| C5 | C10 | C8 | C9 | 179.4° | 180.0° |
| C5 | C10 | C8 | N3 | 178.7° | 180.0° |
| C5 | C10 | C9 | N4 | 179.0° | 180.0° |
| C10 | C5 | C6 | H4 | 178.0° | 180.0° |
| C5 | C10 | C9 | H7 | 1.0° | 0.1° |
| C10 | C5 | N1 | H3 | 27.4° | 7.7° |
| N2 | C8 | C10 | N3 | 179.9° | 179.9° |
| N2 | C8 | C10 | C9 | 179.4° | 179.9° |
| N2 | C8 | N3 | N4 | 179.2° | 179.9° |
| C8 | N2 | C7 | H5 | 179.4° | 179.9° |
| N2 | C8 | N3 | H6 | 0.8° | 0.1° |
| C8 | C10 | C9 | N4 | 0.2° | 0.0° |
| C10 | C8 | N3 | N4 | 1.0° | 0.0° |
| C8 | C10 | C9 | H7 | 179.7° | 180.0° |
| C10 | C8 | N3 | H6 | 179.0° | 180.0° |
| C9 | C10 | C8 | N3 | 0.7° | 0.0° |
| C10 | C9 | N4 | H7 | 180.0° | 179.9° |
| C10 | C9 | N4 | N3 | 0.3° | 0.0° |
| C8 | N3 | N4 | C9 | 0.8° | 0.0° |
| C8 | N3 | N4 | H6 | 180.0° | 179.9° |
| C9 | N4 | N3 | H6 | 179.2° | 179.9° |
| N3 | N4 | C9 | H7 | 179.7° | 180.0° |
| H4 | C6 | C7 | H5 | 2.1° | 0.0° |
| H2 | C3 | C2 | H1 | 1.6° | 0.0° |
