TQ7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C6 | sing | 1.51Å | 1.52Å | |
| C | N | sing | 1.46Å | 1.45Å | |
| O | C1 | doub | 1.22Å | 1.23Å | |
| N | C1 | sing | 1.35Å | 1.33Å | |
| N | C6 | sing | 1.47Å | 1.47Å | |
| C1 | C2 | sing | 1.47Å | 1.48Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| S | C2 | sing | 1.76Å | 1.73Å | Aromatic |
| S | C5 | sing | 1.71Å | 1.72Å | Aromatic |
| C2 | C3 | doub | 1.37Å | 1.40Å | Aromatic |
| C7 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | BR | sing | 1.89Å | 1.89Å | |
| C5 | C4 | doub | 1.34Å | 1.35Å | Aromatic |
| C3 | C4 | sing | 1.37Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 119.6° | 120.0° |
| C16 | C17 | C18 | 120.1° | 120.0° |
| C16 | C17 | H15 | 119.9° | 120.0° |
| C17 | C16 | H16 | 120.2° | 120.0° |
| C16 | C15 | C14 | 120.3° | 120.0° |
| C16 | C15 | H9 | 119.8° | 120.0° |
| C15 | C16 | H16 | 120.2° | 120.0° |
| C17 | C18 | C13 | 120.8° | 120.0° |
| C17 | C18 | H14 | 119.6° | 120.0° |
| C18 | C17 | H15 | 119.9° | 120.0° |
| C15 | C14 | C13 | 120.7° | 120.1° |
| C15 | C14 | H8 | 119.7° | 120.0° |
| C14 | C15 | H9 | 119.8° | 120.0° |
| C18 | C13 | C14 | 118.5° | 120.0° |
| C18 | C13 | C6 | 119.5° | 120.0° |
| C13 | C18 | H14 | 119.6° | 120.0° |
| C14 | C13 | C6 | 121.8° | 120.1° |
| C13 | C14 | H8 | 119.7° | 119.9° |
| C13 | C6 | N | 110.5° | 109.5° |
| C13 | C6 | C7 | 117.8° | 109.5° |
| C13 | C6 | H2 | 105.1° | 109.5° |
| C | N | C1 | 117.2° | 120.0° |
| C | N | C6 | 119.5° | 120.0° |
| N | C | H11 | 109.5° | 109.5° |
| N | C | H12 | 109.5° | 109.5° |
| N | C | H13 | 109.4° | 109.5° |
| O | C1 | N | 120.8° | 120.0° |
| O | C1 | C2 | 119.3° | 120.0° |
| C1 | N | C6 | 123.3° | 120.0° |
| N | C1 | C2 | 119.9° | 120.0° |
| N | C6 | C7 | 111.5° | 109.5° |
| N | C6 | H2 | 105.6° | 109.5° |
| C1 | C2 | S | 117.6° | 125.5° |
| C1 | C2 | C3 | 132.0° | 125.5° |
| C6 | C7 | C12 | 121.5° | 120.0° |
| C6 | C7 | C8 | 120.0° | 120.0° |
| C7 | C6 | H2 | 105.1° | 109.4° |
| C2 | S | C5 | 90.6° | 91.6° |
| S | C2 | C3 | 110.3° | 109.1° |
| S | C5 | BR | 119.3° | 124.5° |
| S | C5 | C4 | 113.7° | 110.9° |
| C2 | C3 | C4 | 113.6° | 113.3° |
| C2 | C3 | H10 | 123.2° | 123.3° |
| C12 | C7 | C8 | 118.3° | 120.0° |
| C7 | C12 | C11 | 120.7° | 120.0° |
| C7 | C12 | H7 | 119.7° | 120.0° |
| C7 | C8 | C9 | 120.7° | 120.0° |
| C7 | C8 | H3 | 119.6° | 120.0° |
| C12 | C11 | C10 | 120.2° | 120.0° |
| C12 | C11 | H6 | 119.9° | 120.0° |
| C11 | C12 | H7 | 119.6° | 120.0° |
| BR | C5 | C4 | 126.9° | 124.5° |
| C5 | C4 | C3 | 111.8° | 115.1° |
| C5 | C4 | H1 | 124.1° | 122.4° |
| C3 | C4 | H1 | 124.1° | 122.5° |
| C4 | C3 | H10 | 123.2° | 123.4° |
| C8 | C9 | C10 | 120.4° | 120.0° |
| C9 | C8 | H3 | 119.6° | 120.0° |
| C8 | C9 | H4 | 119.8° | 120.0° |
| C11 | C10 | C9 | 119.7° | 119.9° |
| C11 | C10 | H5 | 120.1° | 120.0° |
| C10 | C11 | H6 | 119.9° | 120.0° |
| C10 | C9 | H4 | 119.8° | 120.0° |
| C9 | C10 | H5 | 120.2° | 120.0° |
| H11 | C | H12 | 109.5° | 109.4° |
| H11 | C | H13 | 109.5° | 109.5° |
| H12 | C | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | H16 | 180.0° | 179.6° |
| C16 | C17 | C18 | H15 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.5° | 0.3° |
| C16 | C17 | C18 | C13 | 0.3° | 0.1° |
| C17 | C16 | C15 | H9 | 179.6° | 179.7° |
| C16 | C17 | C18 | H14 | 179.6° | 179.9° |
| C15 | C16 | C17 | C18 | 0.4° | 0.4° |
| C16 | C15 | C14 | H9 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.1° | 0.0° |
| C16 | C15 | C14 | H8 | 179.9° | 180.0° |
| C15 | C16 | C17 | H15 | 179.6° | 179.7° |
| C17 | C18 | C13 | H14 | 180.0° | 180.0° |
| C17 | C18 | C13 | C14 | 0.9° | 0.3° |
| C17 | C18 | C13 | C6 | 173.9° | 180.0° |
| C18 | C17 | C16 | H16 | 179.6° | 180.0° |
| C15 | C14 | C13 | C18 | 0.8° | 0.3° |
| C15 | C14 | C13 | H8 | 180.0° | 179.9° |
| C15 | C14 | C13 | C6 | 173.9° | 180.0° |
| C14 | C15 | C16 | H16 | 179.5° | 179.9° |
| C18 | C13 | C14 | C6 | 174.7° | 179.7° |
| C18 | C13 | C6 | N | 81.6° | 36.2° |
| C18 | C13 | C6 | C7 | 148.5° | 83.9° |
| C18 | C13 | C6 | H2 | 32.0° | 156.1° |
| C18 | C13 | C14 | H8 | 179.2° | 179.7° |
| C13 | C18 | C17 | H15 | 179.7° | 180.0° |
| C14 | C13 | C6 | N | 93.1° | 144.1° |
| C14 | C13 | C6 | C7 | 36.8° | 95.8° |
| C14 | C13 | C6 | H2 | 153.4° | 24.2° |
| C13 | C14 | C15 | H9 | 179.9° | 180.0° |
| C14 | C13 | C18 | H14 | 179.1° | 179.7° |
| C13 | C6 | N | C | 60.6° | 121.0° |
| C13 | C6 | N | C1 | 119.2° | 59.0° |
| C13 | C6 | N | C7 | 133.2° | 120.0° |
| C13 | C6 | N | H2 | 113.2° | 120.0° |
| C13 | C6 | C7 | H2 | 116.6° | 120.0° |
| C13 | C6 | C7 | C12 | 33.1° | 110.6° |
| C13 | C6 | C7 | C8 | 152.8° | 69.0° |
| C6 | C13 | C14 | H8 | 6.1° | 0.0° |
| C6 | C13 | C18 | H14 | 6.1° | 0.0° |
| C | N | C1 | O | 14.4° | 178.6° |
| C | N | C1 | C6 | 179.8° | 180.0° |
| C | N | C1 | C2 | 163.1° | 1.3° |
| C | N | C6 | C7 | 72.6° | 1.0° |
| C | N | C6 | H2 | 173.8° | 119.0° |
| N | C | H11 | H12 | 120.0° | 120.0° |
| N | C | H11 | H13 | 120.0° | 120.0° |
| N | C | H12 | H13 | 120.0° | 120.0° |
| O | C1 | N | C2 | 177.4° | 179.9° |
| O | C1 | N | C6 | 165.4° | 1.4° |
| O | C1 | C2 | S | 33.0° | 171.6° |
| O | C1 | C2 | C3 | 143.8° | 7.8° |
| C1 | N | C6 | C7 | 107.6° | 179.1° |
| N | C1 | C2 | S | 149.6° | 8.3° |
| N | C1 | C2 | C3 | 33.7° | 172.2° |
| C1 | N | C6 | H2 | 6.0° | 61.0° |
| C1 | N | C | H11 | 180.0° | 84.5° |
| C1 | N | C | H12 | 60.0° | 155.5° |
| C1 | N | C | H13 | 60.0° | 35.6° |
| C6 | N | C1 | C2 | 17.1° | 178.6° |
| N | C6 | C7 | H2 | 114.0° | 120.0° |
| N | C6 | C7 | C12 | 162.5° | 129.4° |
| N | C6 | C7 | C8 | 23.3° | 51.0° |
| C6 | N | C | H11 | 0.2° | 95.6° |
| C6 | N | C | H12 | 119.8° | 24.5° |
| C6 | N | C | H13 | 120.2° | 144.4° |
| C1 | C2 | S | C3 | 177.4° | 179.5° |
| C1 | C2 | S | C5 | 176.8° | 179.8° |
| C1 | C2 | C3 | C4 | 176.7° | 180.0° |
| C1 | C2 | C3 | H10 | 3.3° | 0.5° |
| C6 | C7 | C12 | C8 | 174.3° | 179.7° |
| C6 | C7 | C12 | C11 | 174.0° | 179.8° |
| C6 | C7 | C8 | C9 | 173.4° | 180.0° |
| C6 | C7 | C8 | H3 | 6.5° | 0.1° |
| C6 | C7 | C12 | H7 | 5.9° | 0.1° |
| C2 | S | C5 | BR | 176.7° | 180.0° |
| C2 | S | C5 | C4 | 0.9° | 0.1° |
| S | C2 | C3 | C4 | 0.2° | 0.5° |
| S | C2 | C3 | H10 | 179.8° | 180.0° |
| C5 | S | C2 | C3 | 0.6° | 0.3° |
| S | C5 | BR | C4 | 177.2° | 179.9° |
| S | C5 | C4 | C3 | 0.9° | 0.2° |
| S | C5 | C4 | H1 | 179.1° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.5° |
| C2 | C3 | C4 | H10 | 180.0° | 179.5° |
| C2 | C3 | C4 | H1 | 179.6° | 179.8° |
| C7 | C12 | C11 | H7 | 180.0° | 179.7° |
| C12 | C7 | C8 | C9 | 0.9° | 0.3° |
| C7 | C12 | C11 | C10 | 0.4° | 0.5° |
| C12 | C7 | C6 | H2 | 83.5° | 9.4° |
| C12 | C7 | C8 | H3 | 179.1° | 179.7° |
| C7 | C12 | C11 | H6 | 179.6° | 179.7° |
| C8 | C7 | C12 | C11 | 0.2° | 0.5° |
| C7 | C8 | C9 | H3 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 1.1° | 0.1° |
| C8 | C7 | C6 | H2 | 90.6° | 171.0° |
| C7 | C8 | C9 | H4 | 178.9° | 180.0° |
| C8 | C7 | C12 | H7 | 179.8° | 179.8° |
| C12 | C11 | C10 | H6 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.2° | 0.2° |
| C12 | C11 | C10 | H5 | 179.8° | 179.8° |
| BR | C5 | C4 | C3 | 176.4° | 179.7° |
| BR | C5 | C4 | H1 | 3.6° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | H10 | 179.6° | 180.0° |
| C8 | C9 | C10 | C11 | 0.5° | 0.0° |
| C8 | C9 | C10 | H4 | 180.0° | 179.9° |
| C8 | C9 | C10 | H5 | 179.5° | 180.0° |
| C11 | C10 | C9 | H5 | 180.0° | 180.0° |
| C11 | C10 | C9 | H4 | 179.5° | 179.9° |
| C10 | C11 | C12 | H7 | 179.6° | 179.8° |
| C10 | C9 | C8 | H3 | 179.0° | 180.0° |
| C9 | C10 | C11 | H6 | 179.7° | 179.9° |
| H1 | C4 | C3 | H10 | 0.5° | 0.3° |
| H3 | C8 | C9 | H4 | 1.1° | 0.1° |
| H4 | C9 | C10 | H5 | 0.5° | 0.1° |
| H5 | C10 | C11 | H6 | 0.2° | 0.0° |
| H6 | C11 | C12 | H7 | 0.4° | 0.0° |
| H8 | C14 | C15 | H9 | 0.1° | 0.0° |
| H9 | C15 | C16 | H16 | 0.5° | 0.1° |
| H11 | C | H12 | H13 | 120.0° | 119.9° |
| H14 | C18 | C17 | H15 | 0.3° | 0.1° |
| H15 | C17 | C16 | H16 | 0.4° | 0.1° |
