A8Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| CL | C15 | sing | 1.74Å | 1.74Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.48Å | 1.50Å | |
| C3 | C1 | sing | 1.51Å | 1.52Å | |
| C15 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C | C1 | sing | 1.53Å | 1.54Å | |
| C14 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C13 | N | sing | 1.47Å | 1.46Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| C5 | H11 | sing | 1.08Å | 1.08Å | |
| C6 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| N | H14 | sing | 1.01Å | 1.00Å | |
| N | H15 | sing | 1.01Å | 1.00Å | |
| N | H16 | sing | 1.01Å | 1.00Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C7 | 120.3° | 120.1° |
| C6 | C5 | C4 | 120.0° | 120.3° |
| C6 | C5 | H11 | 120.0° | 119.9° |
| C5 | C6 | H12 | 119.8° | 120.0° |
| C6 | C7 | C8 | 120.6° | 119.9° |
| C6 | C7 | H2 | 119.7° | 120.0° |
| C7 | C6 | H12 | 119.9° | 119.9° |
| C5 | C4 | C3 | 120.5° | 120.1° |
| C5 | C4 | H10 | 119.7° | 120.0° |
| C4 | C5 | H11 | 120.0° | 119.8° |
| C7 | C8 | C3 | 118.7° | 119.8° |
| C7 | C8 | C9 | 118.1° | 120.1° |
| C8 | C7 | H2 | 119.7° | 120.1° |
| CL | C15 | C9 | 121.2° | 120.0° |
| CL | C15 | C14 | 117.4° | 120.1° |
| C4 | C3 | C8 | 119.8° | 119.9° |
| C4 | C3 | C1 | 119.6° | 120.1° |
| C3 | C4 | H10 | 119.7° | 119.9° |
| C3 | C8 | C9 | 123.0° | 120.2° |
| C8 | C3 | C1 | 120.6° | 120.0° |
| C8 | C9 | C15 | 124.0° | 120.1° |
| C8 | C9 | C10 | 118.4° | 120.1° |
| C3 | C1 | C | 112.4° | 109.5° |
| C3 | C1 | C2 | 112.3° | 109.4° |
| C3 | C1 | H1 | 106.9° | 109.5° |
| C9 | C15 | C14 | 121.4° | 119.9° |
| C15 | C9 | C10 | 117.6° | 119.7° |
| C15 | C14 | C12 | 120.3° | 120.1° |
| C15 | C14 | H13 | 119.8° | 119.9° |
| C9 | C10 | C11 | 120.6° | 119.9° |
| C9 | C10 | H3 | 119.7° | 120.0° |
| C | C1 | C2 | 111.1° | 109.4° |
| C | C1 | H1 | 106.8° | 109.5° |
| C1 | C | H17 | 109.5° | 109.5° |
| C1 | C | H18 | 109.5° | 109.4° |
| C1 | C | H19 | 109.5° | 109.5° |
| C14 | C12 | C11 | 118.6° | 120.2° |
| C14 | C12 | C13 | 117.8° | 119.9° |
| C12 | C14 | H13 | 119.9° | 120.0° |
| C2 | C1 | H1 | 106.9° | 109.5° |
| C1 | C2 | H7 | 109.5° | 109.4° |
| C1 | C2 | H8 | 109.5° | 109.5° |
| C1 | C2 | H9 | 109.5° | 109.5° |
| C10 | C11 | C12 | 121.5° | 120.2° |
| C11 | C10 | H3 | 119.7° | 120.1° |
| C10 | C11 | H4 | 119.2° | 119.9° |
| C11 | C12 | C13 | 123.6° | 119.9° |
| C12 | C11 | H4 | 119.3° | 119.9° |
| C12 | C13 | N | 114.3° | 109.4° |
| C12 | C13 | H5 | 108.2° | 109.5° |
| C12 | C13 | H6 | 108.3° | 109.5° |
| N | C13 | H5 | 108.3° | 109.5° |
| N | C13 | H6 | 108.2° | 109.5° |
| C13 | N | H14 | 109.5° | 109.6° |
| C13 | N | H15 | 109.5° | 109.5° |
| C13 | N | H16 | 109.5° | 109.4° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H7 | C2 | H8 | 109.5° | 109.5° |
| H7 | C2 | H9 | 109.4° | 109.4° |
| H8 | C2 | H9 | 109.5° | 109.5° |
| H14 | N | H15 | 109.5° | 109.5° |
| H14 | N | H16 | 109.5° | 109.5° |
| H15 | N | H16 | 109.4° | 109.4° |
| H17 | C | H18 | 109.5° | 109.5° |
| H17 | C | H19 | 109.5° | 109.5° |
| H18 | C | H19 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C7 | H12 | 180.0° | 179.6° |
| C6 | C5 | C4 | H11 | 180.0° | 179.7° |
| C5 | C6 | C7 | C8 | 0.5° | 0.4° |
| C6 | C5 | C4 | C3 | 1.1° | 0.3° |
| C5 | C6 | C7 | H2 | 179.5° | 179.7° |
| C6 | C5 | C4 | H10 | 178.9° | 179.7° |
| C7 | C6 | C5 | C4 | 1.5° | 0.5° |
| C6 | C7 | C8 | H2 | 180.0° | 179.8° |
| C6 | C7 | C8 | C3 | 0.8° | 0.2° |
| C6 | C7 | C8 | C9 | 173.7° | 179.8° |
| C7 | C6 | C5 | H11 | 178.5° | 179.8° |
| C5 | C4 | C3 | H10 | 180.0° | 180.0° |
| C5 | C4 | C3 | C8 | 0.2° | 0.1° |
| C5 | C4 | C3 | C1 | 179.4° | 180.0° |
| C4 | C5 | C6 | H12 | 178.5° | 179.9° |
| C7 | C8 | C3 | C4 | 1.2° | 0.0° |
| C7 | C8 | C3 | C9 | 174.2° | 180.0° |
| C7 | C8 | C3 | C1 | 178.4° | 180.0° |
| C7 | C8 | C9 | C15 | 90.6° | 115.3° |
| C7 | C8 | C9 | C10 | 87.4° | 65.0° |
| C8 | C7 | C6 | H12 | 179.5° | 180.0° |
| CL | C15 | C9 | C8 | 3.7° | 0.1° |
| CL | C15 | C9 | C14 | 178.9° | 179.7° |
| CL | C15 | C9 | C10 | 178.2° | 179.7° |
| CL | C15 | C14 | C12 | 178.6° | 179.8° |
| CL | C15 | C14 | H13 | 1.4° | 0.0° |
| C4 | C3 | C8 | C1 | 179.6° | 180.0° |
| C4 | C3 | C8 | C9 | 173.1° | 180.0° |
| C4 | C3 | C1 | C | 73.5° | 59.9° |
| C4 | C3 | C1 | C2 | 52.8° | 60.0° |
| C4 | C3 | C1 | H1 | 169.7° | 180.0° |
| C3 | C4 | C5 | H11 | 178.9° | 180.0° |
| C3 | C8 | C9 | C15 | 95.1° | 64.7° |
| C3 | C8 | C9 | C10 | 86.9° | 115.0° |
| C8 | C3 | C1 | C | 106.1° | 120.0° |
| C8 | C3 | C1 | C2 | 127.7° | 120.1° |
| C8 | C3 | C1 | H1 | 10.7° | 0.1° |
| C3 | C8 | C7 | H2 | 179.2° | 180.0° |
| C8 | C3 | C4 | H10 | 179.8° | 180.0° |
| C9 | C8 | C3 | C1 | 7.3° | 0.0° |
| C8 | C9 | C15 | C10 | 178.0° | 179.6° |
| C8 | C9 | C15 | C14 | 177.4° | 179.8° |
| C8 | C9 | C10 | C11 | 177.2° | 179.9° |
| C9 | C8 | C7 | H2 | 6.3° | 0.0° |
| C8 | C9 | C10 | H3 | 2.8° | 0.1° |
| C3 | C1 | C | C2 | 126.9° | 119.9° |
| C3 | C1 | C | H1 | 116.9° | 120.1° |
| C3 | C1 | C2 | H1 | 117.0° | 120.0° |
| C3 | C1 | C2 | H7 | 180.0° | 60.0° |
| C3 | C1 | C2 | H8 | 60.0° | 180.0° |
| C3 | C1 | C2 | H9 | 60.0° | 59.9° |
| C1 | C3 | C4 | H10 | 0.6° | 0.0° |
| C3 | C1 | C | H17 | 180.0° | 180.0° |
| C3 | C1 | C | H18 | 60.0° | 60.1° |
| C3 | C1 | C | H19 | 60.0° | 59.9° |
| C9 | C15 | C14 | C12 | 0.3° | 0.6° |
| C15 | C9 | C10 | C11 | 0.9° | 0.3° |
| C15 | C9 | C10 | H3 | 179.1° | 179.8° |
| C9 | C15 | C14 | H13 | 179.7° | 179.7° |
| C14 | C15 | C9 | C10 | 0.7° | 0.6° |
| C15 | C14 | C12 | H13 | 180.0° | 179.7° |
| C15 | C14 | C12 | C11 | 0.2° | 0.3° |
| C15 | C14 | C12 | C13 | 178.2° | 179.8° |
| C9 | C10 | C11 | H3 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.9° | 0.0° |
| C9 | C10 | C11 | H4 | 179.1° | 180.0° |
| C | C1 | C2 | H1 | 116.1° | 120.0° |
| C | C1 | C2 | H7 | 53.1° | 180.0° |
| C | C1 | C2 | H8 | 173.1° | 60.0° |
| C | C1 | C2 | H9 | 66.9° | 60.0° |
| C1 | C | H17 | H18 | 120.0° | 119.9° |
| C1 | C | H17 | H19 | 120.0° | 120.0° |
| C1 | C | H18 | H19 | 120.0° | 120.0° |
| C14 | C12 | C11 | C10 | 0.5° | 0.0° |
| C14 | C12 | C11 | C13 | 178.4° | 180.0° |
| C14 | C12 | C13 | N | 132.9° | 90.0° |
| C14 | C12 | C11 | H4 | 179.5° | 180.0° |
| C14 | C12 | C13 | H5 | 106.4° | 30.0° |
| C14 | C12 | C13 | H6 | 12.1° | 150.0° |
| C1 | C2 | H7 | H8 | 120.0° | 120.0° |
| C1 | C2 | H7 | H9 | 120.0° | 120.0° |
| C1 | C2 | H8 | H9 | 120.0° | 120.1° |
| C2 | C1 | C | H17 | 53.1° | 60.0° |
| C2 | C1 | C | H18 | 66.9° | 180.0° |
| C2 | C1 | C | H19 | 173.1° | 60.0° |
| C10 | C11 | C12 | H4 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 177.8° | 179.9° |
| C11 | C12 | C13 | N | 48.8° | 90.0° |
| C12 | C11 | C10 | H3 | 179.1° | 179.9° |
| C11 | C12 | C13 | H5 | 71.9° | 150.0° |
| C11 | C12 | C13 | H6 | 169.5° | 30.0° |
| C11 | C12 | C14 | H13 | 179.8° | 180.0° |
| C12 | C13 | N | H5 | 120.7° | 120.0° |
| C12 | C13 | N | H6 | 120.7° | 120.0° |
| C13 | C12 | C11 | H4 | 2.1° | 0.0° |
| C12 | C13 | H5 | H6 | 117.8° | 120.0° |
| C13 | C12 | C14 | H13 | 1.8° | 0.1° |
| C12 | C13 | N | H14 | 180.0° | 60.0° |
| C12 | C13 | N | H15 | 60.0° | 60.1° |
| C12 | C13 | N | H16 | 60.0° | 180.0° |
| N | C13 | H5 | H6 | 117.8° | 120.0° |
| C13 | N | H14 | H15 | 120.0° | 120.1° |
| C13 | N | H14 | H16 | 120.1° | 120.0° |
| C13 | N | H15 | H16 | 120.0° | 119.9° |
| H1 | C1 | C2 | H7 | 63.0° | 60.0° |
| H1 | C1 | C2 | H8 | 57.0° | 60.0° |
| H1 | C1 | C2 | H9 | 177.0° | 180.0° |
| H1 | C1 | C | H17 | 63.1° | 59.9° |
| H1 | C1 | C | H18 | 176.9° | 60.0° |
| H1 | C1 | C | H19 | 56.9° | 180.0° |
| H2 | C7 | C6 | H12 | 0.5° | 0.2° |
| H3 | C10 | C11 | H4 | 0.9° | 0.0° |
| H5 | C13 | N | H14 | 59.3° | 180.0° |
| H5 | C13 | N | H15 | 179.3° | 59.9° |
| H5 | C13 | N | H16 | 60.7° | 60.0° |
| H6 | C13 | N | H14 | 59.2° | 60.0° |
| H6 | C13 | N | H15 | 60.8° | 180.0° |
| H6 | C13 | N | H16 | 179.3° | 60.1° |
| H7 | C2 | H8 | H9 | 120.0° | 120.0° |
| H10 | C4 | C5 | H11 | 1.1° | 0.0° |
| H11 | C5 | C6 | H12 | 1.4° | 0.2° |
| H14 | N | H15 | H16 | 119.9° | 120.0° |
| H17 | C | H18 | H19 | 120.0° | 120.0° |
