A4Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.50Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.49Å | |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C11 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | N | sing | 1.47Å | 1.46Å | |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | CL | sing | 1.74Å | 1.73Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 1.01Å | 1.00Å | |
| N | H6 | sing | 1.01Å | 1.00Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C4 | H9 | sing | 1.08Å | 1.08Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 114.3° | 109.5° |
| C | C1 | H12 | 108.2° | 109.5° |
| C | C1 | H13 | 108.3° | 109.5° |
| C1 | C | H14 | 109.5° | 109.5° |
| C1 | C | H15 | 109.5° | 109.5° |
| C1 | C | H16 | 109.5° | 109.5° |
| C1 | C2 | C3 | 119.2° | 120.1° |
| C1 | C2 | C7 | 121.7° | 120.1° |
| C2 | C1 | H12 | 108.3° | 109.5° |
| C2 | C1 | H13 | 108.2° | 109.5° |
| C2 | C3 | C4 | 120.9° | 120.1° |
| C3 | C2 | C7 | 119.1° | 119.9° |
| C2 | C3 | H8 | 119.5° | 119.9° |
| C3 | C4 | C5 | 120.0° | 120.3° |
| C4 | C3 | H8 | 119.5° | 120.0° |
| C3 | C4 | H9 | 120.0° | 119.8° |
| C2 | C7 | C8 | 122.4° | 120.1° |
| C2 | C7 | C6 | 119.2° | 119.8° |
| C4 | C5 | C6 | 120.1° | 120.1° |
| C5 | C4 | H9 | 120.0° | 119.8° |
| C4 | C5 | H10 | 119.9° | 120.0° |
| C10 | C9 | C8 | 120.8° | 119.8° |
| C9 | C10 | C11 | 121.2° | 120.2° |
| C9 | C10 | H3 | 119.3° | 119.8° |
| C10 | C9 | H4 | 119.6° | 120.2° |
| C9 | C8 | C7 | 119.7° | 120.1° |
| C9 | C8 | C14 | 117.5° | 119.7° |
| C8 | C9 | H4 | 119.6° | 120.0° |
| C10 | C11 | C12 | 121.2° | 119.9° |
| C10 | C11 | C13 | 118.3° | 120.2° |
| C11 | C10 | H3 | 119.4° | 120.0° |
| C8 | C7 | C6 | 118.4° | 120.1° |
| C7 | C8 | C14 | 122.8° | 120.2° |
| C7 | C6 | C5 | 120.6° | 119.9° |
| C7 | C6 | H11 | 119.7° | 120.1° |
| C8 | C14 | C13 | 121.8° | 119.9° |
| C8 | C14 | CL | 120.1° | 120.0° |
| C6 | C5 | H10 | 119.9° | 119.9° |
| C5 | C6 | H11 | 119.7° | 120.1° |
| C12 | C11 | C13 | 120.4° | 119.9° |
| C11 | C12 | N | 114.0° | 109.5° |
| C11 | C12 | H1 | 108.4° | 109.5° |
| C11 | C12 | H2 | 108.3° | 109.5° |
| C11 | C13 | C14 | 120.4° | 120.1° |
| C11 | C13 | H17 | 119.8° | 119.9° |
| N | C12 | H1 | 108.4° | 109.4° |
| N | C12 | H2 | 108.3° | 109.5° |
| C12 | N | H5 | 109.5° | 111.0° |
| C12 | N | H6 | 109.5° | 111.0° |
| C13 | C14 | CL | 118.2° | 120.1° |
| C14 | C13 | H17 | 119.8° | 119.9° |
| H1 | C12 | H2 | 109.4° | 109.5° |
| H5 | N | H6 | 109.4° | 111.0° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H14 | C | H15 | 109.4° | 109.5° |
| H14 | C | H16 | 109.5° | 109.4° |
| H15 | C | H16 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | H12 | 120.7° | 120.0° |
| C | C1 | C2 | H13 | 120.7° | 120.0° |
| C | C1 | C2 | C3 | 109.6° | 95.0° |
| C | C1 | C2 | C7 | 70.1° | 85.0° |
| C | C1 | H12 | H13 | 117.8° | 120.0° |
| C1 | C | H14 | H15 | 120.0° | 120.1° |
| C1 | C | H14 | H16 | 120.0° | 120.0° |
| C1 | C | H15 | H16 | 120.0° | 120.0° |
| C1 | C2 | C3 | C7 | 179.7° | 180.0° |
| C1 | C2 | C3 | C4 | 179.3° | 180.0° |
| C1 | C2 | C7 | C8 | 3.4° | 0.1° |
| C1 | C2 | C7 | C6 | 178.9° | 179.8° |
| C1 | C2 | C3 | H8 | 0.7° | 0.0° |
| C2 | C1 | H12 | H13 | 117.8° | 120.0° |
| C2 | C1 | C | H14 | 180.0° | 60.0° |
| C2 | C1 | C | H15 | 60.0° | 60.0° |
| C2 | C1 | C | H16 | 60.0° | 180.0° |
| C2 | C3 | C4 | H8 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C2 | C7 | C8 | 176.9° | 180.0° |
| C3 | C2 | C7 | C6 | 0.8° | 0.3° |
| C2 | C3 | C4 | H9 | 179.8° | 179.9° |
| C3 | C2 | C1 | H12 | 129.7° | 25.0° |
| C3 | C2 | C1 | H13 | 11.1° | 145.0° |
| C4 | C3 | C2 | C7 | 0.4° | 0.0° |
| C3 | C4 | C5 | H9 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.3° | 0.3° |
| C3 | C4 | C5 | H10 | 179.7° | 180.0° |
| C2 | C7 | C8 | C9 | 91.2° | 114.5° |
| C2 | C7 | C8 | C6 | 177.7° | 179.7° |
| C2 | C7 | C8 | C14 | 88.8° | 65.3° |
| C2 | C7 | C6 | C5 | 0.7° | 0.5° |
| C7 | C2 | C3 | H8 | 179.6° | 180.0° |
| C2 | C7 | C6 | H11 | 179.3° | 179.8° |
| C7 | C2 | C1 | H12 | 50.6° | 155.0° |
| C7 | C2 | C1 | H13 | 169.2° | 35.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.6° |
| C4 | C5 | C6 | H10 | 180.0° | 179.7° |
| C5 | C4 | C3 | H8 | 179.8° | 180.0° |
| C4 | C5 | C6 | H11 | 179.8° | 179.7° |
| C10 | C9 | C8 | H4 | 180.0° | 180.0° |
| C9 | C10 | C11 | H3 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 179.9° | 180.0° |
| C10 | C9 | C8 | C14 | 0.0° | 0.3° |
| C9 | C10 | C11 | C12 | 179.8° | 180.0° |
| C9 | C10 | C11 | C13 | 0.0° | 0.2° |
| C8 | C9 | C10 | C11 | 0.0° | 0.0° |
| C9 | C8 | C7 | C14 | 180.0° | 179.8° |
| C9 | C8 | C7 | C6 | 91.1° | 65.2° |
| C9 | C8 | C14 | C13 | 0.0° | 0.3° |
| C9 | C8 | C14 | CL | 179.8° | 179.8° |
| C8 | C9 | C10 | H3 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 179.8° | 179.8° |
| C10 | C11 | C12 | N | 153.1° | 90.2° |
| C10 | C11 | C13 | C14 | 0.1° | 0.2° |
| C10 | C11 | C12 | H1 | 32.4° | 29.7° |
| C10 | C11 | C12 | H2 | 86.2° | 149.7° |
| C11 | C10 | C9 | H4 | 180.0° | 180.0° |
| C10 | C11 | C13 | H17 | 179.9° | 179.9° |
| C8 | C7 | C6 | C5 | 177.1° | 179.8° |
| C7 | C8 | C14 | C13 | 180.0° | 180.0° |
| C7 | C8 | C14 | CL | 0.2° | 0.0° |
| C7 | C8 | C9 | H4 | 0.0° | 0.0° |
| C8 | C7 | C6 | H11 | 2.9° | 0.0° |
| C6 | C7 | C8 | C14 | 89.0° | 115.0° |
| C7 | C6 | C5 | H11 | 180.0° | 179.7° |
| C7 | C6 | C5 | H10 | 179.8° | 179.7° |
| C8 | C14 | C13 | C11 | 0.1° | 0.0° |
| C8 | C14 | C13 | CL | 179.8° | 179.9° |
| C14 | C8 | C9 | H4 | 180.0° | 179.7° |
| C8 | C14 | C13 | H17 | 179.9° | 179.7° |
| C6 | C5 | C4 | H9 | 179.7° | 179.8° |
| C11 | C12 | N | H1 | 120.7° | 120.0° |
| C11 | C12 | N | H2 | 120.7° | 120.1° |
| C12 | C11 | C13 | C14 | 179.7° | 180.0° |
| C11 | C12 | H1 | H2 | 117.9° | 120.0° |
| C12 | C11 | C10 | H3 | 0.2° | 0.1° |
| C11 | C12 | N | H5 | 180.0° | 56.0° |
| C11 | C12 | N | H6 | 60.0° | 180.0° |
| C12 | C11 | C13 | H17 | 0.3° | 0.3° |
| C13 | C11 | C12 | N | 27.1° | 90.0° |
| C11 | C13 | C14 | H17 | 180.0° | 179.7° |
| C11 | C13 | C14 | CL | 179.7° | 180.0° |
| C13 | C11 | C12 | H1 | 147.8° | 150.1° |
| C13 | C11 | C12 | H2 | 93.6° | 30.1° |
| C13 | C11 | C10 | H3 | 180.0° | 179.7° |
| N | C12 | H1 | H2 | 117.9° | 120.0° |
| C12 | N | H5 | H6 | 120.0° | 124.0° |
| CL | C14 | C13 | H17 | 0.3° | 0.2° |
| H1 | C12 | N | H5 | 59.3° | 64.0° |
| H1 | C12 | N | H6 | 179.3° | 60.0° |
| H2 | C12 | N | H5 | 59.3° | 176.1° |
| H2 | C12 | N | H6 | 60.7° | 59.9° |
| H3 | C10 | C9 | H4 | 0.0° | 0.0° |
| H8 | C3 | C4 | H9 | 0.2° | 0.1° |
| H9 | C4 | C5 | H10 | 0.3° | 0.1° |
| H10 | C5 | C6 | H11 | 0.2° | 0.0° |
| H12 | C1 | C | H14 | 59.3° | NaN° |
| H12 | C1 | C | H15 | 60.7° | 60.0° |
| H12 | C1 | C | H16 | 179.3° | 60.1° |
| H13 | C1 | C | H14 | 59.3° | 60.0° |
| H13 | C1 | C | H15 | 179.3° | 180.0° |
| H13 | C1 | C | H16 | 60.7° | 59.9° |
| H14 | C | H15 | H16 | 120.0° | 119.9° |
