AU8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.47Å | 1.46Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| CL | C3 | sing | 1.74Å | 1.73Å | |
| C | C1 | sing | 1.51Å | 1.51Å | |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.50Å | |
| C5 | CL1 | sing | 1.74Å | 1.73Å | |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| N | H9 | sing | 1.01Å | 1.00Å | |
| N | H10 | sing | 1.01Å | 1.00Å | |
| N | H11 | sing | 1.01Å | 1.00Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | C1 | 114.1° | 109.5° |
| N | C | H7 | 108.3° | 109.5° |
| N | C | H8 | 108.3° | 109.5° |
| C | N | H9 | 109.5° | 109.5° |
| C | N | H10 | 109.5° | 109.5° |
| C | N | H11 | 109.5° | 109.5° |
| C11 | C12 | C7 | 120.8° | 119.9° |
| C12 | C11 | C10 | 120.2° | 120.2° |
| C12 | C11 | H5 | 119.9° | 119.9° |
| C11 | C12 | H6 | 119.6° | 120.1° |
| C12 | C7 | C4 | 121.0° | 120.1° |
| C12 | C7 | C8 | 118.2° | 119.7° |
| C7 | C12 | H6 | 119.6° | 120.0° |
| C1 | C2 | C3 | 120.5° | 120.1° |
| C2 | C1 | C | 121.9° | 119.9° |
| C2 | C1 | C6 | 118.2° | 120.3° |
| C1 | C2 | H12 | 119.8° | 119.9° |
| C2 | C3 | CL | 117.8° | 120.1° |
| C2 | C3 | C4 | 122.3° | 119.9° |
| C3 | C2 | H12 | 119.7° | 119.9° |
| CL | C3 | C4 | 119.9° | 120.1° |
| C | C1 | C6 | 119.9° | 119.9° |
| C1 | C | H7 | 108.3° | 109.5° |
| C1 | C | H8 | 108.3° | 109.5° |
| C1 | C6 | C5 | 120.4° | 120.2° |
| C1 | C6 | H1 | 119.8° | 119.9° |
| C3 | C4 | C5 | 115.7° | 119.7° |
| C3 | C4 | C7 | 122.6° | 120.2° |
| C11 | C10 | C9 | 119.7° | 120.2° |
| C11 | C10 | H4 | 120.2° | 119.9° |
| C10 | C11 | H5 | 119.9° | 119.9° |
| C6 | C5 | C4 | 122.8° | 119.8° |
| C6 | C5 | CL1 | 118.0° | 120.1° |
| C5 | C6 | H1 | 119.8° | 120.0° |
| C5 | C4 | C7 | 121.7° | 120.1° |
| C4 | C5 | CL1 | 119.1° | 120.1° |
| C4 | C7 | C8 | 120.7° | 120.1° |
| C7 | C8 | C9 | 120.8° | 119.9° |
| C7 | C8 | H2 | 119.6° | 120.0° |
| C10 | C9 | C8 | 120.2° | 120.1° |
| C10 | C9 | H3 | 119.9° | 119.9° |
| C9 | C10 | H4 | 120.2° | 119.9° |
| C9 | C8 | H2 | 119.6° | 120.1° |
| C8 | C9 | H3 | 119.9° | 120.0° |
| H7 | C | H8 | 109.5° | 109.4° |
| H9 | N | H10 | 109.5° | 109.4° |
| H9 | N | H11 | 109.4° | 109.5° |
| H10 | N | H11 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | C1 | C2 | 124.2° | 89.7° |
| N | C | C1 | H7 | 120.7° | 120.0° |
| N | C | C1 | H8 | 120.7° | 120.0° |
| N | C | C1 | C6 | 58.3° | 90.0° |
| N | C | H7 | H8 | 117.9° | 120.0° |
| C | N | H9 | H10 | 120.0° | 120.1° |
| C | N | H9 | H11 | 120.0° | 120.0° |
| C | N | H10 | H11 | 120.0° | 120.0° |
| C11 | C12 | C7 | H6 | 180.0° | 179.7° |
| C12 | C11 | C10 | H5 | 180.0° | 179.9° |
| C11 | C12 | C7 | C4 | 175.2° | 180.0° |
| C11 | C12 | C7 | C8 | 1.5° | 0.5° |
| C12 | C11 | C10 | C9 | 0.6° | 0.0° |
| C12 | C11 | C10 | H4 | 179.4° | 180.0° |
| C12 | C7 | C4 | C3 | 86.1° | 115.0° |
| C7 | C12 | C11 | C10 | 0.5° | 0.3° |
| C12 | C7 | C4 | C5 | 95.2° | 65.0° |
| C12 | C7 | C4 | C8 | 176.6° | 179.5° |
| C12 | C7 | C8 | C9 | 1.6° | 0.5° |
| C12 | C7 | C8 | H2 | 178.4° | 179.7° |
| C7 | C12 | C11 | H5 | 179.5° | 179.8° |
| C1 | C2 | C3 | H12 | 180.0° | 180.0° |
| C1 | C2 | C3 | CL | 178.9° | 179.8° |
| C2 | C1 | C | C6 | 177.5° | 179.7° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C2 | C1 | C6 | C5 | 3.2° | 0.2° |
| C2 | C1 | C6 | H1 | 176.8° | 179.7° |
| C2 | C1 | C | H7 | 3.5° | 30.3° |
| C2 | C1 | C | H8 | 115.1° | 150.3° |
| C2 | C3 | CL | C4 | 178.5° | 179.8° |
| C3 | C2 | C1 | C | 175.7° | 179.7° |
| C3 | C2 | C1 | C6 | 1.8° | 0.0° |
| C2 | C3 | C4 | C5 | 1.2° | 0.2° |
| C2 | C3 | C4 | C7 | 177.5° | 179.8° |
| CL | C3 | C4 | C5 | 179.7° | 180.0° |
| CL | C3 | C4 | C7 | 1.0° | 0.1° |
| CL | C3 | C2 | H12 | 1.1° | 0.2° |
| C | C1 | C6 | C5 | 174.4° | 179.9° |
| C | C1 | C6 | H1 | 5.6° | 0.0° |
| C1 | C | H7 | H8 | 117.9° | 120.0° |
| C1 | C | N | H9 | 180.0° | 60.0° |
| C1 | C | N | H10 | 60.0° | 180.0° |
| C1 | C | N | H11 | 60.0° | 60.1° |
| C | C1 | C2 | H12 | 4.3° | 0.3° |
| C1 | C6 | C5 | H1 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 2.4° | 0.4° |
| C1 | C6 | C5 | CL1 | 176.0° | 180.0° |
| C6 | C1 | C | H7 | 179.0° | 150.0° |
| C6 | C1 | C | H8 | 62.4° | 30.0° |
| C6 | C1 | C2 | H12 | 178.2° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.4° |
| C3 | C4 | C5 | C7 | 178.7° | 180.0° |
| C3 | C4 | C5 | CL1 | 178.2° | 180.0° |
| C3 | C4 | C7 | C8 | 97.3° | 65.6° |
| C4 | C3 | C2 | H12 | 179.6° | 180.0° |
| C11 | C10 | C9 | H4 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.5° | 0.0° |
| C11 | C10 | C9 | H3 | 179.5° | 179.9° |
| C10 | C11 | C12 | H6 | 179.5° | 180.0° |
| C6 | C5 | C4 | CL1 | 178.4° | 179.6° |
| C6 | C5 | C4 | C7 | 178.9° | 179.6° |
| C5 | C4 | C7 | C8 | 81.4° | 114.5° |
| C4 | C5 | C6 | H1 | 177.6° | 179.5° |
| C7 | C4 | C5 | CL1 | 0.6° | 0.0° |
| C4 | C7 | C8 | C9 | 175.2° | 180.0° |
| C4 | C7 | C8 | H2 | 4.9° | 0.2° |
| C4 | C7 | C12 | H6 | 4.8° | 0.3° |
| CL1 | C5 | C6 | H1 | 4.1° | 0.1° |
| C7 | C8 | C9 | C10 | 0.6° | 0.3° |
| C7 | C8 | C9 | H2 | 180.0° | 179.8° |
| C7 | C8 | C9 | H3 | 179.4° | 179.7° |
| C8 | C7 | C12 | H6 | 178.5° | 179.7° |
| C10 | C9 | C8 | H3 | 180.0° | 180.0° |
| C10 | C9 | C8 | H2 | 179.4° | 180.0° |
| C9 | C10 | C11 | H5 | 179.4° | 179.9° |
| C8 | C9 | C10 | H4 | 179.5° | 180.0° |
| H2 | C8 | C9 | H3 | 0.6° | 0.1° |
| H3 | C9 | C10 | H4 | 0.5° | 0.1° |
| H4 | C10 | C11 | H5 | 0.6° | 0.0° |
| H5 | C11 | C12 | H6 | 0.4° | 0.1° |
| H7 | C | N | H9 | 59.3° | 60.0° |
| H7 | C | N | H10 | 60.7° | 60.0° |
| H7 | C | N | H11 | 179.3° | 179.9° |
| H8 | C | N | H9 | 59.3° | 179.9° |
| H8 | C | N | H10 | 179.4° | 59.9° |
| H8 | C | N | H11 | 60.7° | 60.0° |
| H9 | N | H10 | H11 | 119.9° | 120.0° |
