QX8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | N6 | sing | 1.47Å | 1.47Å | |
| C9 | N6 | sing | 1.47Å | 1.48Å | |
| C9 | C3 | sing | 1.51Å | 1.52Å | |
| C8 | N3 | sing | 1.47Å | 1.48Å | |
| N3 | C2 | sing | 1.47Å | 1.48Å | |
| N3 | C4 | sing | 1.47Å | 1.48Å | |
| C21 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | N6 | sing | 1.47Å | 1.47Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C19 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C2 | sing | 1.51Å | 1.52Å | |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | N11 | sing | 1.40Å | 1.42Å | |
| C6 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | BR1 | sing | 1.89Å | 1.90Å | |
| O1 | C10 | doub | 1.21Å | 1.22Å | |
| N11 | C10 | sing | 1.36Å | 1.32Å | |
| N11 | C12 | sing | 1.47Å | 1.46Å | |
| C10 | C1 | sing | 1.52Å | 1.51Å | |
| C12 | C1 | sing | 1.54Å | 1.54Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | H25 | sing | 1.08Å | 1.08Å | |
| C21 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C18 | C19 | 120.3° | 120.1° |
| C18 | C17 | C16 | 119.7° | 120.1° |
| C18 | C17 | H18 | 120.1° | 120.0° |
| C17 | C18 | H19 | 119.8° | 119.9° |
| C18 | C19 | C14 | 120.5° | 119.9° |
| C19 | C18 | H19 | 119.8° | 120.0° |
| C18 | C19 | H20 | 119.8° | 120.1° |
| C17 | C16 | C2 | 120.2° | 119.9° |
| C17 | C16 | C15 | 119.9° | 120.1° |
| C16 | C17 | H18 | 120.2° | 119.9° |
| C8 | C7 | N6 | 110.7° | 109.4° |
| C7 | C8 | N3 | 112.0° | 109.3° |
| C8 | C7 | H8 | 109.2° | 109.5° |
| C8 | C7 | H9 | 109.1° | 109.5° |
| C7 | C8 | H10 | 108.8° | 109.5° |
| C7 | C8 | H11 | 108.8° | 109.5° |
| C7 | N6 | C9 | 109.6° | 111.0° |
| C7 | N6 | C5 | 108.6° | 110.9° |
| N6 | C7 | H8 | 109.2° | 109.5° |
| N6 | C7 | H9 | 109.2° | 109.5° |
| N6 | C9 | C3 | 113.4° | 109.5° |
| C9 | N6 | C5 | 111.1° | 111.1° |
| N6 | C9 | H12 | 108.5° | 109.5° |
| N6 | C9 | H13 | 108.5° | 109.4° |
| C9 | C3 | C21 | 119.4° | 120.0° |
| C9 | C3 | C6 | 121.2° | 120.0° |
| C3 | C9 | H12 | 108.4° | 109.5° |
| C3 | C9 | H13 | 108.5° | 109.5° |
| C8 | N3 | C2 | 108.7° | 111.0° |
| C8 | N3 | C4 | 109.7° | 110.9° |
| N3 | C8 | H10 | 108.9° | 109.5° |
| N3 | C8 | H11 | 108.8° | 109.5° |
| C2 | N3 | C4 | 111.2° | 111.0° |
| N3 | C2 | C16 | 112.7° | 109.5° |
| N3 | C2 | H21 | 108.6° | 109.5° |
| N3 | C2 | H22 | 108.6° | 109.5° |
| N3 | C4 | C5 | 110.5° | 109.4° |
| N3 | C4 | H3 | 109.2° | 109.5° |
| N3 | C4 | H4 | 109.2° | 109.5° |
| C3 | C21 | C20 | 120.5° | 120.0° |
| C21 | C3 | C6 | 119.4° | 120.0° |
| C3 | C21 | H26 | 119.7° | 120.0° |
| C21 | C20 | C13 | 120.0° | 120.0° |
| C21 | C20 | H25 | 120.0° | 120.0° |
| C20 | C21 | H26 | 119.7° | 120.0° |
| N6 | C5 | C4 | 109.6° | 109.4° |
| N6 | C5 | H5 | 109.4° | 109.5° |
| N6 | C5 | H6 | 109.4° | 109.4° |
| C5 | C4 | H3 | 109.2° | 109.5° |
| C5 | C4 | H4 | 109.2° | 109.5° |
| C4 | C5 | H5 | 109.4° | 109.5° |
| C4 | C5 | H6 | 109.4° | 109.5° |
| C19 | C14 | C15 | 118.7° | 119.8° |
| C19 | C14 | N11 | 121.7° | 120.1° |
| C14 | C19 | H20 | 119.8° | 120.0° |
| C2 | C16 | C15 | 119.9° | 120.0° |
| C16 | C2 | H21 | 108.7° | 109.5° |
| C16 | C2 | H22 | 108.7° | 109.4° |
| C16 | C15 | C14 | 120.9° | 119.9° |
| C16 | C15 | H17 | 119.6° | 120.1° |
| C3 | C6 | C11 | 120.0° | 120.0° |
| C3 | C6 | H7 | 120.0° | 120.0° |
| C20 | C13 | C11 | 119.4° | 120.0° |
| C20 | C13 | BR1 | 120.8° | 120.0° |
| C13 | C20 | H25 | 120.0° | 120.0° |
| C15 | C14 | N11 | 119.6° | 120.1° |
| C14 | C15 | H17 | 119.5° | 120.0° |
| C14 | N11 | C10 | 132.3° | 132.4° |
| C14 | N11 | C12 | 129.7° | 132.4° |
| C6 | C11 | C13 | 120.7° | 120.0° |
| C11 | C6 | H7 | 120.0° | 120.0° |
| C6 | C11 | H14 | 119.7° | 120.0° |
| C11 | C13 | BR1 | 119.9° | 120.0° |
| C13 | C11 | H14 | 119.6° | 120.0° |
| O1 | C10 | N11 | 136.7° | 134.3° |
| O1 | C10 | C1 | 132.3° | 134.1° |
| C10 | N11 | C12 | 97.9° | 95.2° |
| N11 | C10 | C1 | 91.0° | 91.6° |
| N11 | C12 | C1 | 84.4° | 86.5° |
| N11 | C12 | H15 | 115.3° | 113.7° |
| N11 | C12 | H16 | 115.3° | 113.8° |
| C10 | C1 | C12 | 86.7° | 86.7° |
| C10 | C1 | H1 | 114.8° | 113.7° |
| C10 | C1 | H2 | 114.8° | 113.7° |
| C12 | C1 | H1 | 114.8° | 113.6° |
| C12 | C1 | H2 | 114.8° | 113.7° |
| C1 | C12 | H15 | 115.3° | 113.7° |
| C1 | C12 | H16 | 115.3° | 113.7° |
| H1 | C1 | H2 | 109.4° | 113.0° |
| H3 | C4 | H4 | 109.5° | 109.5° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H10 | C8 | H11 | 109.4° | 109.5° |
| H12 | C9 | H13 | 109.5° | 109.4° |
| H15 | C12 | H16 | 109.5° | 113.0° |
| H21 | C2 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C18 | C19 | H19 | 180.0° | 179.8° |
| C18 | C17 | C16 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C14 | 0.1° | 0.5° |
| C18 | C17 | C16 | C2 | 179.9° | 180.0° |
| C18 | C17 | C16 | C15 | 0.2° | 0.0° |
| C17 | C18 | C19 | H20 | 179.8° | 180.0° |
| C19 | C18 | C17 | C16 | 0.0° | 0.3° |
| C18 | C19 | C14 | H20 | 180.0° | 179.5° |
| C18 | C19 | C14 | C15 | 0.1° | 0.5° |
| C18 | C19 | C14 | N11 | 179.9° | 179.7° |
| C19 | C18 | C17 | H18 | 180.0° | 179.8° |
| C17 | C16 | C2 | N3 | 80.1° | 90.1° |
| C17 | C16 | C2 | C15 | 179.7° | 180.0° |
| C17 | C16 | C15 | C14 | 0.2° | 0.0° |
| C17 | C16 | C15 | H17 | 179.8° | 180.0° |
| C16 | C17 | C18 | H19 | 179.9° | 180.0° |
| C17 | C16 | C2 | H21 | 159.4° | 30.0° |
| C17 | C16 | C2 | H22 | 40.4° | 150.0° |
| C8 | C7 | N6 | H8 | 120.2° | 119.9° |
| C8 | C7 | N6 | H9 | 120.2° | 120.0° |
| C8 | C7 | N6 | C9 | 179.6° | 176.8° |
| C7 | C8 | N3 | H10 | 120.4° | 119.9° |
| C7 | C8 | N3 | H11 | 120.4° | 120.0° |
| C7 | C8 | N3 | C2 | 176.0° | 176.8° |
| C7 | C8 | N3 | C4 | 54.1° | 59.3° |
| C8 | C7 | N6 | C5 | 58.9° | 59.3° |
| C8 | C7 | H8 | H9 | 119.4° | 120.0° |
| C7 | C8 | H10 | H11 | 118.8° | 120.0° |
| C7 | N6 | C9 | C5 | 120.0° | 123.9° |
| C7 | N6 | C9 | C3 | 168.5° | 66.1° |
| N6 | C7 | C8 | N3 | 56.1° | 58.3° |
| C7 | N6 | C5 | C4 | 61.6° | 59.3° |
| C7 | N6 | C5 | H5 | 58.4° | 179.3° |
| C7 | N6 | C5 | H6 | 178.4° | 60.7° |
| N6 | C7 | H8 | H9 | 119.5° | 120.1° |
| N6 | C7 | C8 | H10 | 64.3° | 61.6° |
| N6 | C7 | C8 | H11 | 176.5° | 178.3° |
| C7 | N6 | C9 | H12 | 71.0° | 53.9° |
| C7 | N6 | C9 | H13 | 47.9° | 173.8° |
| N6 | C9 | C3 | H12 | 120.6° | 120.0° |
| N6 | C9 | C3 | H13 | 120.6° | 120.0° |
| N6 | C9 | C3 | C21 | 147.9° | 89.7° |
| C9 | N6 | C5 | C4 | 177.8° | 176.8° |
| N6 | C9 | C3 | C6 | 32.3° | 90.0° |
| C9 | N6 | C5 | H5 | 62.2° | 56.8° |
| C9 | N6 | C5 | H6 | 57.8° | 63.3° |
| C9 | N6 | C7 | H8 | 60.2° | 63.3° |
| C9 | N6 | C7 | H9 | 59.4° | 56.8° |
| N6 | C9 | H12 | H13 | 118.2° | 119.9° |
| C9 | C3 | C21 | C6 | 179.8° | 179.7° |
| C9 | C3 | C21 | C20 | 179.9° | 179.8° |
| C3 | C9 | N6 | C5 | 71.6° | 170.0° |
| C9 | C3 | C6 | C11 | 179.9° | 180.0° |
| C9 | C3 | C6 | H7 | 0.1° | 0.0° |
| C3 | C9 | H12 | H13 | 118.2° | 120.0° |
| C9 | C3 | C21 | H26 | 0.0° | 0.3° |
| C8 | N3 | C2 | C4 | 120.9° | 123.8° |
| C8 | N3 | C4 | C5 | 56.6° | 59.3° |
| C8 | N3 | C2 | C16 | 168.4° | 170.0° |
| C8 | N3 | C4 | H3 | 63.5° | 179.3° |
| C8 | N3 | C4 | H4 | 176.8° | 60.7° |
| N3 | C8 | C7 | H8 | 64.1° | 61.6° |
| N3 | C8 | C7 | H9 | 176.2° | 178.4° |
| N3 | C8 | H10 | H11 | 118.8° | 120.1° |
| C8 | N3 | C2 | H21 | 71.1° | 50.0° |
| C8 | N3 | C2 | H22 | 47.9° | 70.0° |
| C2 | N3 | C4 | C5 | 176.9° | 176.8° |
| N3 | C2 | C16 | H21 | 120.5° | 120.1° |
| N3 | C2 | C16 | H22 | 120.5° | 120.0° |
| N3 | C2 | C16 | C15 | 100.2° | 89.9° |
| C2 | N3 | C4 | H3 | 56.7° | 56.8° |
| C2 | N3 | C4 | H4 | 63.0° | 63.2° |
| C2 | N3 | C8 | H10 | 55.6° | 63.3° |
| C2 | N3 | C8 | H11 | 63.6° | 56.8° |
| N3 | C2 | H21 | H22 | 118.5° | 120.0° |
| N3 | C4 | C5 | N6 | 61.4° | 58.4° |
| N3 | C4 | C5 | H3 | 120.2° | 120.0° |
| N3 | C4 | C5 | H4 | 120.1° | 120.0° |
| C4 | N3 | C2 | C16 | 70.7° | 66.2° |
| N3 | C4 | H3 | H4 | 119.5° | 120.0° |
| N3 | C4 | C5 | H5 | 58.6° | 178.4° |
| N3 | C4 | C5 | H6 | 178.6° | 61.5° |
| C4 | N3 | C8 | H10 | 66.2° | 60.6° |
| C4 | N3 | C8 | H11 | 174.5° | 179.3° |
| C4 | N3 | C2 | H21 | 49.8° | 173.8° |
| C4 | N3 | C2 | H22 | 168.8° | 53.8° |
| C3 | C21 | C20 | H26 | 180.0° | 179.5° |
| C3 | C21 | C20 | C13 | 0.1° | 0.5° |
| C21 | C3 | C6 | C11 | 0.3° | 0.2° |
| C21 | C3 | C6 | H7 | 179.8° | 179.7° |
| C21 | C3 | C9 | H12 | 27.3° | 30.3° |
| C21 | C3 | C9 | H13 | 91.5° | 150.3° |
| C3 | C21 | C20 | H25 | 179.9° | 179.8° |
| C20 | C21 | C3 | C6 | 0.1° | 0.5° |
| C21 | C20 | C13 | H25 | 180.0° | 179.7° |
| C21 | C20 | C13 | C11 | 0.1° | 0.3° |
| C21 | C20 | C13 | BR1 | 179.8° | 179.7° |
| N6 | C5 | C4 | H5 | 120.0° | 120.0° |
| N6 | C5 | C4 | H6 | 120.0° | 119.9° |
| N6 | C5 | C4 | H3 | 58.8° | 178.4° |
| N6 | C5 | C4 | H4 | 178.5° | 61.6° |
| N6 | C5 | H5 | H6 | 120.0° | 120.0° |
| C5 | N6 | C7 | H8 | 61.3° | 60.7° |
| C5 | N6 | C7 | H9 | 179.0° | 179.3° |
| C5 | N6 | C9 | H12 | 49.0° | 70.0° |
| C5 | N6 | C9 | H13 | 167.9° | 49.9° |
| C5 | C4 | H3 | H4 | 119.5° | 120.1° |
| C4 | C5 | H5 | H6 | 120.0° | 120.1° |
| C19 | C14 | C15 | C16 | 0.0° | 0.3° |
| C19 | C14 | C15 | N11 | 179.8° | 179.8° |
| C19 | C14 | N11 | C10 | 18.6° | 179.7° |
| C19 | C14 | N11 | C12 | 161.5° | 0.1° |
| C19 | C14 | C15 | H17 | 180.0° | 179.7° |
| C14 | C19 | C18 | H19 | 179.9° | 179.7° |
| C2 | C16 | C15 | C14 | 179.9° | 180.0° |
| C2 | C16 | C15 | H17 | 0.1° | 0.0° |
| C2 | C16 | C17 | H18 | 0.1° | 0.0° |
| C16 | C2 | H21 | H22 | 118.5° | 119.9° |
| C16 | C15 | C14 | H17 | 180.0° | 180.0° |
| C16 | C15 | C14 | N11 | 179.7° | 180.0° |
| C15 | C16 | C17 | H18 | 179.8° | 180.0° |
| C15 | C16 | C2 | H21 | 20.3° | 150.0° |
| C15 | C16 | C2 | H22 | 139.3° | 30.0° |
| C3 | C6 | C11 | H7 | 180.0° | 180.0° |
| C3 | C6 | C11 | C13 | 0.2° | 0.0° |
| C6 | C3 | C9 | H12 | 152.9° | 149.9° |
| C6 | C3 | C9 | H13 | 88.3° | 30.0° |
| C3 | C6 | C11 | H14 | 179.7° | 179.9° |
| C6 | C3 | C21 | H26 | 179.9° | 180.0° |
| C20 | C13 | C11 | C6 | 0.1° | 0.1° |
| C20 | C13 | C11 | BR1 | 179.7° | 180.0° |
| C20 | C13 | C11 | H14 | 179.9° | 180.0° |
| C13 | C20 | C21 | H26 | 180.0° | 180.0° |
| C15 | C14 | N11 | C10 | 161.7° | 0.0° |
| C15 | C14 | N11 | C12 | 18.2° | 179.9° |
| C15 | C14 | C19 | H20 | 179.8° | 180.0° |
| C14 | N11 | C10 | O1 | 1.6° | 0.0° |
| C14 | N11 | C10 | C12 | 179.9° | 179.9° |
| C14 | N11 | C10 | C1 | 179.4° | 180.0° |
| C14 | N11 | C12 | C1 | 179.5° | 180.0° |
| C14 | N11 | C12 | H15 | 65.1° | 65.6° |
| C14 | N11 | C12 | H16 | 64.1° | 65.7° |
| N11 | C14 | C15 | H17 | 0.3° | 0.0° |
| N11 | C14 | C19 | H20 | 0.1° | 0.3° |
| C6 | C11 | C13 | H14 | 180.0° | 179.9° |
| C6 | C11 | C13 | BR1 | 179.6° | 180.0° |
| C13 | C11 | C6 | H7 | 179.8° | 179.9° |
| C11 | C13 | C20 | H25 | 179.9° | 180.0° |
| BR1 | C13 | C11 | H14 | 0.4° | 0.0° |
| BR1 | C13 | C20 | H25 | 0.2° | 0.0° |
| O1 | C10 | N11 | C1 | 178.9° | 180.0° |
| O1 | C10 | N11 | C12 | 178.4° | 179.9° |
| O1 | C10 | C1 | C12 | 178.5° | 179.9° |
| O1 | C10 | C1 | H1 | 65.6° | 65.7° |
| O1 | C10 | C1 | H2 | 62.6° | 65.5° |
| C10 | N11 | C12 | C1 | 0.5° | 0.0° |
| N11 | C10 | C1 | H1 | 115.4° | 114.3° |
| N11 | C10 | C1 | H2 | 116.4° | 114.5° |
| C10 | N11 | C12 | H15 | 114.9° | 114.3° |
| C10 | N11 | C12 | H16 | 115.9° | 114.4° |
| N11 | C12 | C1 | H15 | 115.4° | 114.4° |
| N11 | C12 | C1 | H16 | 115.4° | 114.5° |
| N11 | C12 | C1 | H1 | 115.5° | 114.4° |
| N11 | C12 | C1 | H2 | 116.3° | 114.5° |
| N11 | C12 | H15 | H16 | 132.0° | 131.6° |
| C10 | C1 | C12 | H1 | 115.9° | 114.4° |
| C10 | C1 | C12 | H2 | 115.9° | 114.5° |
| C10 | C1 | H1 | H2 | 130.8° | 131.5° |
| C10 | C1 | C12 | H15 | 115.0° | 114.3° |
| C10 | C1 | C12 | H16 | 115.8° | 114.5° |
| C12 | C1 | H1 | H2 | 130.9° | 131.4° |
| C1 | C12 | H15 | H16 | 132.0° | 131.5° |
| H1 | C1 | C12 | H15 | 129.1° | 131.2° |
| H1 | C1 | C12 | H16 | 0.1° | 0.1° |
| H2 | C1 | C12 | H15 | 0.9° | 0.1° |
| H2 | C1 | C12 | H16 | 128.3° | 131.0° |
| H3 | C4 | C5 | H5 | 178.8° | 61.6° |
| H3 | C4 | C5 | H6 | 61.2° | 58.4° |
| H4 | C4 | C5 | H5 | 61.5° | 58.4° |
| H4 | C4 | C5 | H6 | 58.5° | 178.5° |
| H7 | C6 | C11 | H14 | 0.2° | 0.0° |
| H8 | C7 | C8 | H10 | 175.5° | 178.5° |
| H8 | C7 | C8 | H11 | 56.3° | 58.4° |
| H9 | C7 | C8 | H10 | 55.8° | 58.4° |
| H9 | C7 | C8 | H11 | 63.4° | 61.6° |
| H18 | C17 | C18 | H19 | 0.0° | 0.0° |
| H19 | C18 | C19 | H20 | 0.1° | 0.3° |
| H25 | C20 | C21 | H26 | 0.0° | 0.3° |
