QZ8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C3 | sing | 1.48Å | 1.41Å | |
| C7 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.51Å | 1.53Å | |
| C3 | C4 | doub | 1.37Å | 1.41Å | |
| C3 | C2 | sing | 1.47Å | 1.37Å | |
| C4 | C5 | sing | 1.40Å | 1.39Å | |
| C2 | C1 | doub | 1.38Å | 1.36Å | Aromatic |
| C2 | C6 | sing | 1.42Å | 1.35Å | Aromatic |
| C1 | N2 | sing | 1.34Å | 1.32Å | Aromatic |
| C5 | O | doub | 1.22Å | 1.23Å | |
| C5 | N | sing | 1.34Å | 1.38Å | |
| C6 | N | sing | 1.39Å | 1.39Å | |
| C6 | N1 | doub | 1.31Å | 1.31Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.32Å | Aromatic |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C10 | 120.8° | 120.1° |
| C9 | C8 | C7 | 120.7° | 119.9° |
| C8 | C9 | H10 | 119.5° | 120.0° |
| C9 | C8 | H11 | 119.7° | 120.0° |
| C9 | C10 | C11 | 118.8° | 120.3° |
| C9 | C10 | H9 | 120.6° | 119.8° |
| C10 | C9 | H10 | 119.6° | 119.9° |
| C8 | C7 | C3 | 121.0° | 120.1° |
| C8 | C7 | C12 | 117.8° | 119.7° |
| C7 | C8 | H11 | 119.6° | 120.1° |
| C10 | C11 | C12 | 120.3° | 120.1° |
| C10 | C11 | H8 | 119.9° | 119.9° |
| C11 | C10 | H9 | 120.6° | 119.9° |
| C3 | C7 | C12 | 121.0° | 120.2° |
| C7 | C3 | C4 | 115.0° | 120.8° |
| C7 | C3 | C2 | 125.7° | 120.8° |
| C7 | C12 | C11 | 121.6° | 119.9° |
| C7 | C12 | H7 | 119.2° | 120.0° |
| C11 | C12 | H7 | 119.2° | 120.1° |
| C12 | C11 | H8 | 119.8° | 119.9° |
| C | C1 | C2 | 132.1° | 126.3° |
| C | C1 | N2 | 117.3° | 126.3° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H3 | 109.4° | 109.5° |
| C4 | C3 | C2 | 119.2° | 118.4° |
| C3 | C4 | C5 | 121.7° | 120.3° |
| C3 | C4 | H6 | 119.1° | 119.8° |
| C3 | C2 | C1 | 137.9° | 133.8° |
| C3 | C2 | C6 | 118.3° | 118.8° |
| C4 | C5 | O | 122.4° | 119.0° |
| C4 | C5 | N | 117.9° | 122.0° |
| C5 | C4 | H6 | 119.1° | 119.9° |
| C1 | C2 | C6 | 103.8° | 107.4° |
| C2 | C1 | N2 | 110.7° | 107.4° |
| C2 | C6 | N | 123.9° | 119.3° |
| C2 | C6 | N1 | 109.8° | 107.6° |
| C1 | N2 | N1 | 106.7° | 108.7° |
| C1 | N2 | H4 | 126.7° | 125.7° |
| O | C5 | N | 119.7° | 119.0° |
| C5 | N | C6 | 118.9° | 121.2° |
| C5 | N | H5 | 120.6° | 119.4° |
| N | C6 | N1 | 126.3° | 133.1° |
| C6 | N | H5 | 120.5° | 119.5° |
| C6 | N1 | N2 | 109.1° | 108.9° |
| N1 | N2 | H4 | 126.7° | 125.6° |
| H1 | C | H2 | 109.4° | 109.4° |
| H1 | C | H3 | 109.5° | 109.5° |
| H2 | C | H3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H10 | 180.0° | 179.5° |
| C9 | C8 | C7 | H11 | 180.0° | 179.4° |
| C8 | C9 | C10 | C11 | 0.8° | 0.3° |
| C9 | C8 | C7 | C3 | 178.0° | 179.7° |
| C9 | C8 | C7 | C12 | 2.3° | 0.6° |
| C8 | C9 | C10 | H9 | 179.2° | 179.8° |
| C10 | C9 | C8 | C7 | 0.6° | 0.6° |
| C9 | C10 | C11 | H9 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.4° | 0.0° |
| C9 | C10 | C11 | H8 | 179.6° | 180.0° |
| C10 | C9 | C8 | H11 | 179.4° | 180.0° |
| C8 | C7 | C3 | C12 | 175.6° | 179.7° |
| C8 | C7 | C12 | C11 | 2.7° | 0.3° |
| C8 | C7 | C3 | C4 | 44.6° | 115.3° |
| C8 | C7 | C3 | C2 | 137.3° | 64.8° |
| C8 | C7 | C12 | H7 | 177.3° | 179.7° |
| C7 | C8 | C9 | H10 | 179.4° | 179.9° |
| C10 | C11 | C12 | C7 | 1.4° | 0.0° |
| C10 | C11 | C12 | H8 | 180.0° | 179.9° |
| C10 | C11 | C12 | H7 | 178.6° | 180.0° |
| C11 | C10 | C9 | H10 | 179.3° | 179.8° |
| C3 | C7 | C12 | C11 | 178.4° | 180.0° |
| C7 | C3 | C4 | C2 | 178.3° | 179.9° |
| C7 | C3 | C4 | C5 | 179.0° | 180.0° |
| C7 | C3 | C2 | C1 | 0.9° | 0.1° |
| C7 | C3 | C2 | C6 | 178.3° | 179.9° |
| C7 | C3 | C4 | H6 | 1.0° | 0.1° |
| C3 | C7 | C12 | H7 | 1.6° | 0.0° |
| C3 | C7 | C8 | H11 | 2.0° | 0.3° |
| C7 | C12 | C11 | H7 | 180.0° | 180.0° |
| C12 | C7 | C3 | C4 | 131.0° | 65.0° |
| C12 | C7 | C3 | C2 | 47.1° | 114.9° |
| C7 | C12 | C11 | H8 | 178.6° | 180.0° |
| C12 | C7 | C8 | H11 | 177.7° | 180.0° |
| C12 | C11 | C10 | H9 | 179.6° | 179.9° |
| C | C1 | C2 | C3 | 0.9° | 0.0° |
| C | C1 | C2 | N2 | 179.7° | 179.7° |
| C | C1 | C2 | C6 | 179.8° | 180.0° |
| C | C1 | N2 | N1 | 179.3° | 180.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H3 | 120.0° | 120.1° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C | C1 | N2 | H4 | 0.7° | 0.0° |
| C3 | C4 | C5 | H6 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 179.0° | 180.0° |
| C4 | C3 | C2 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | O | 178.6° | 180.0° |
| C3 | C4 | C5 | N | 1.0° | 0.1° |
| C2 | C3 | C4 | C5 | 0.8° | 0.1° |
| C3 | C2 | C1 | C6 | 179.3° | 180.0° |
| C3 | C2 | C1 | N2 | 179.4° | 179.7° |
| C3 | C2 | C6 | N | 0.0° | 0.0° |
| C3 | C2 | C6 | N1 | 179.9° | 179.8° |
| C2 | C3 | C4 | H6 | 179.2° | 180.0° |
| C4 | C5 | O | N | 179.6° | 179.9° |
| C4 | C5 | N | C6 | 0.7° | 0.0° |
| C4 | C5 | N | H5 | 179.3° | 179.9° |
| C1 | C2 | C6 | N | 179.5° | 180.0° |
| C1 | C2 | C6 | N1 | 0.6° | 0.2° |
| C2 | C1 | N2 | N1 | 0.4° | 0.3° |
| C2 | C1 | C | H1 | 90.2° | 89.7° |
| C2 | C1 | C | H2 | 149.8° | 30.3° |
| C2 | C1 | C | H3 | 29.8° | 150.3° |
| C2 | C1 | N2 | H4 | 179.6° | 179.7° |
| C6 | C2 | C1 | N2 | 0.1° | 0.3° |
| C2 | C6 | N | C5 | 0.3° | 0.0° |
| C2 | C6 | N | N1 | 179.9° | 179.7° |
| C2 | C6 | N1 | N2 | 0.9° | 0.0° |
| C2 | C6 | N | H5 | 179.7° | 180.0° |
| C1 | N2 | N1 | C6 | 0.8° | 0.1° |
| C1 | N2 | N1 | H4 | 180.0° | 180.0° |
| N2 | C1 | C | H1 | 90.1° | 90.0° |
| N2 | C1 | C | H2 | 29.9° | 150.1° |
| N2 | C1 | C | H3 | 149.9° | 30.1° |
| O | C5 | N | C6 | 178.9° | 179.9° |
| O | C5 | N | H5 | 1.1° | 0.0° |
| O | C5 | C4 | H6 | 1.4° | 0.1° |
| C5 | N | C6 | H5 | 180.0° | 180.0° |
| C5 | N | C6 | N1 | 179.7° | 179.7° |
| N | C5 | C4 | H6 | 179.0° | 180.0° |
| N | C6 | N1 | N2 | 179.2° | 179.8° |
| C6 | N1 | N2 | H4 | 179.2° | 179.8° |
| N1 | C6 | N | H5 | 0.3° | 0.3° |
| H1 | C | H2 | H3 | 120.0° | 120.0° |
| H7 | C12 | C11 | H8 | 1.4° | 0.0° |
| H8 | C11 | C10 | H9 | 0.4° | 0.0° |
| H9 | C10 | C9 | H10 | 0.7° | 0.3° |
| H10 | C9 | C8 | H11 | 0.6° | 0.5° |
