TQ8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.47Å | 1.46Å | |
| C1 | C3 | sing | 1.53Å | 1.54Å | |
| C1 | C4 | sing | 1.51Å | 1.51Å | |
| N2 | S12 | sing | 1.66Å | 1.64Å | |
| C3 | C6 | sing | 1.51Å | 1.52Å | |
| C4 | O5 | doub | 1.21Å | 1.23Å | |
| C4 | C22 | sing | 1.51Å | 1.49Å | |
| C6 | C7 | sing | 1.38Å | 1.43Å | Aromatic |
| C6 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C7 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| S12 | O13 | doub | 1.42Å | 1.44Å | |
| S12 | O14 | doub | 1.42Å | 1.46Å | |
| S12 | C18 | sing | 1.76Å | 1.78Å | |
| C15 | C16 | sing | 1.38Å | 1.42Å | Aromatic |
| C15 | C20 | doub | 1.38Å | 1.42Å | Aromatic |
| C15 | C21 | sing | 1.51Å | 1.53Å | |
| C16 | C17 | doub | 1.38Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.42Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.42Å | Aromatic |
| C22 | CL | sing | 1.80Å | 1.76Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C3 | 110.0° | 109.5° |
| N2 | C1 | C4 | 111.1° | 109.5° |
| C1 | N2 | S12 | 128.2° | 120.0° |
| N2 | C1 | H1 | 107.8° | 109.4° |
| C1 | N2 | H2 | 103.6° | 120.0° |
| C3 | C1 | C4 | 108.9° | 109.5° |
| C1 | C3 | C6 | 110.1° | 109.5° |
| C3 | C1 | H1 | 110.1° | 109.5° |
| C1 | C3 | H31C | 109.3° | 109.5° |
| C1 | C3 | H32C | 109.2° | 109.5° |
| C1 | C4 | O5 | 120.5° | 120.0° |
| C1 | C4 | C22 | 119.2° | 120.0° |
| C4 | C1 | H1 | 108.9° | 109.5° |
| N2 | S12 | O13 | 108.9° | 106.4° |
| N2 | S12 | O14 | 107.1° | 106.4° |
| N2 | S12 | C18 | 102.8° | 107.2° |
| S12 | N2 | H2 | 103.6° | 120.0° |
| C3 | C6 | C7 | 121.0° | 120.0° |
| C3 | C6 | C8 | 119.6° | 120.0° |
| C6 | C3 | H31C | 109.3° | 109.4° |
| C6 | C3 | H32C | 109.1° | 109.5° |
| O5 | C4 | C22 | 120.1° | 120.0° |
| C4 | C22 | CL | 114.5° | 109.5° |
| C4 | C22 | H221 | 107.8° | 109.5° |
| C4 | C22 | H222 | 106.6° | 109.5° |
| C7 | C6 | C8 | 119.4° | 120.0° |
| C6 | C7 | C9 | 120.3° | 120.1° |
| C6 | C7 | H7 | 119.8° | 120.0° |
| C6 | C8 | C10 | 120.3° | 120.0° |
| C6 | C8 | H8 | 119.8° | 120.0° |
| C7 | C9 | C11 | 119.6° | 119.9° |
| C9 | C7 | H7 | 119.8° | 120.0° |
| C7 | C9 | H9 | 120.2° | 120.0° |
| C8 | C10 | C11 | 119.8° | 120.0° |
| C10 | C8 | H8 | 119.9° | 120.0° |
| C8 | C10 | H10 | 120.1° | 120.0° |
| C9 | C11 | C10 | 120.6° | 120.1° |
| C11 | C9 | H9 | 120.2° | 120.0° |
| C9 | C11 | H11 | 119.7° | 120.0° |
| C11 | C10 | H10 | 120.1° | 120.0° |
| C10 | C11 | H11 | 119.8° | 120.0° |
| O13 | S12 | O14 | 114.9° | 123.1° |
| O13 | S12 | C18 | 111.8° | 106.4° |
| O14 | S12 | C18 | 110.5° | 106.4° |
| S12 | C18 | C17 | 120.1° | 120.0° |
| S12 | C18 | C19 | 120.1° | 120.0° |
| C16 | C15 | C20 | 119.4° | 120.0° |
| C16 | C15 | C21 | 119.4° | 120.0° |
| C15 | C16 | C17 | 120.6° | 120.0° |
| C15 | C16 | H16 | 119.7° | 120.0° |
| C20 | C15 | C21 | 121.2° | 120.0° |
| C15 | C20 | C19 | 120.2° | 120.0° |
| C15 | C20 | H20 | 119.9° | 120.1° |
| C15 | C21 | H211 | 109.5° | 109.5° |
| C15 | C21 | H212 | 109.4° | 109.5° |
| C15 | C21 | H213 | 109.5° | 109.5° |
| C16 | C17 | C18 | 119.8° | 120.0° |
| C17 | C16 | H16 | 119.7° | 120.0° |
| C16 | C17 | H17 | 120.1° | 120.0° |
| C17 | C18 | C19 | 119.8° | 120.0° |
| C18 | C17 | H17 | 120.1° | 120.0° |
| C18 | C19 | C20 | 120.3° | 120.0° |
| C18 | C19 | H19 | 119.8° | 120.0° |
| C19 | C20 | H20 | 119.9° | 119.9° |
| C20 | C19 | H19 | 119.8° | 120.0° |
| CL | C22 | H221 | 107.8° | 109.4° |
| CL | C22 | H222 | 106.7° | 109.4° |
| H31C | C3 | H32C | 109.9° | 109.4° |
| H221 | C22 | H222 | 113.5° | 109.5° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H211 | C21 | H213 | 109.4° | 109.5° |
| H212 | C21 | H213 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C3 | C4 | 122.0° | 120.1° |
| N2 | C1 | C3 | H1 | 118.6° | 119.9° |
| N2 | C1 | C4 | H1 | 118.6° | 119.9° |
| C1 | N2 | S12 | H2 | 120.0° | 180.0° |
| N2 | C1 | C3 | C6 | 124.3° | 64.9° |
| N2 | C1 | C4 | O5 | 175.0° | 15.0° |
| N2 | C1 | C4 | C22 | 10.4° | 165.0° |
| C1 | N2 | S12 | O13 | 57.1° | 178.5° |
| C1 | N2 | S12 | O14 | 178.0° | 48.5° |
| C1 | N2 | S12 | C18 | 61.6° | 65.0° |
| N2 | C1 | C3 | H31C | 4.3° | 55.1° |
| N2 | C1 | C3 | H32C | 116.0° | 175.0° |
| C3 | C1 | C4 | H1 | 120.1° | 120.0° |
| C3 | C1 | N2 | S12 | 144.1° | 145.0° |
| C1 | C3 | C6 | H31C | 120.0° | 120.0° |
| C1 | C3 | C6 | H32C | 119.8° | 120.1° |
| C3 | C1 | C4 | O5 | 63.7° | 105.0° |
| C3 | C1 | C4 | C22 | 110.9° | 74.9° |
| C1 | C3 | C6 | C7 | 46.0° | 90.0° |
| C1 | C3 | C6 | C8 | 134.0° | 90.3° |
| C3 | C1 | N2 | H2 | 96.0° | 35.1° |
| C1 | C3 | H31C | H32C | 119.8° | 120.0° |
| C4 | C1 | N2 | S12 | 95.2° | 95.0° |
| C4 | C1 | C3 | C6 | 113.7° | 175.0° |
| C1 | C4 | O5 | C22 | 174.5° | 180.0° |
| C1 | C4 | C22 | CL | 151.3° | 180.0° |
| C4 | C1 | N2 | H2 | 24.7° | 85.0° |
| C4 | C1 | C3 | H31C | 126.3° | 65.0° |
| C4 | C1 | C3 | H32C | 6.0° | 55.0° |
| C1 | C4 | C22 | H221 | 88.7° | 60.1° |
| C1 | C4 | C22 | H222 | 33.6° | 60.0° |
| N2 | S12 | O13 | O14 | 120.1° | 123.0° |
| N2 | S12 | O13 | C18 | 112.9° | 114.1° |
| N2 | S12 | O14 | C18 | 111.2° | 114.1° |
| N2 | S12 | C18 | C17 | 52.2° | 90.0° |
| N2 | S12 | C18 | C19 | 127.9° | 90.0° |
| S12 | N2 | C1 | H1 | 24.0° | 25.0° |
| C3 | C6 | C7 | C8 | 179.9° | 179.7° |
| C3 | C6 | C7 | C9 | 179.9° | 180.0° |
| C3 | C6 | C8 | C10 | 179.9° | 180.0° |
| C6 | C3 | C1 | H1 | 5.6° | 55.0° |
| C6 | C3 | H31C | H32C | 119.7° | 120.0° |
| C3 | C6 | C7 | H7 | 0.1° | 0.0° |
| C3 | C6 | C8 | H8 | 0.1° | 0.1° |
| O5 | C4 | C22 | CL | 34.1° | 0.0° |
| O5 | C4 | C1 | H1 | 56.4° | 135.0° |
| O5 | C4 | C22 | H221 | 85.9° | 120.0° |
| O5 | C4 | C22 | H222 | 151.9° | 120.0° |
| C4 | C22 | CL | H221 | 120.0° | 120.0° |
| C4 | C22 | CL | H222 | 117.7° | 120.0° |
| C22 | C4 | C1 | H1 | 129.1° | 45.1° |
| C4 | C22 | H221 | H222 | 117.9° | 120.1° |
| C6 | C7 | C9 | H7 | 180.0° | 180.0° |
| C7 | C6 | C8 | C10 | 0.0° | 0.3° |
| C6 | C7 | C9 | C11 | 0.1° | 0.0° |
| C7 | C6 | C3 | H31C | 166.0° | 30.0° |
| C7 | C6 | C3 | H32C | 73.7° | 150.0° |
| C7 | C6 | C8 | H8 | 180.0° | 179.7° |
| C6 | C7 | C9 | H9 | 179.9° | 179.9° |
| C8 | C6 | C7 | C9 | 0.0° | 0.3° |
| C6 | C8 | C10 | H8 | 180.0° | 179.9° |
| C6 | C8 | C10 | C11 | 0.1° | 0.0° |
| C8 | C6 | C3 | H31C | 14.0° | 149.7° |
| C8 | C6 | C3 | H32C | 106.2° | 29.8° |
| C8 | C6 | C7 | H7 | 179.9° | 179.7° |
| C6 | C8 | C10 | H10 | 179.9° | 180.0° |
| C7 | C9 | C11 | H9 | 180.0° | 179.9° |
| C7 | C9 | C11 | C10 | 0.1° | 0.3° |
| C7 | C9 | C11 | H11 | 179.9° | 180.0° |
| C8 | C10 | C11 | C9 | 0.1° | 0.3° |
| C8 | C10 | C11 | H10 | 180.0° | 180.0° |
| C8 | C10 | C11 | H11 | 179.9° | 180.0° |
| C9 | C11 | C10 | H11 | 180.0° | 179.8° |
| C11 | C9 | C7 | H7 | 179.9° | 180.0° |
| C9 | C11 | C10 | H10 | 179.9° | 179.8° |
| C11 | C10 | C8 | H8 | 179.9° | 180.0° |
| C10 | C11 | C9 | H9 | 179.9° | 179.8° |
| O13 | S12 | O14 | C18 | 127.6° | 122.9° |
| O13 | S12 | C18 | C17 | 168.9° | 23.6° |
| O13 | S12 | C18 | C19 | 11.1° | 156.4° |
| O13 | S12 | N2 | H2 | 62.9° | 1.4° |
| O14 | S12 | C18 | C17 | 61.8° | 156.5° |
| O14 | S12 | C18 | C19 | 118.2° | 23.5° |
| O14 | S12 | N2 | H2 | 62.0° | 131.5° |
| S12 | C18 | C17 | C16 | 180.0° | 180.0° |
| S12 | C18 | C17 | C19 | 180.0° | 180.0° |
| S12 | C18 | C19 | C20 | 180.0° | 180.0° |
| C18 | S12 | N2 | H2 | 178.4° | 114.9° |
| S12 | C18 | C17 | H17 | 0.0° | 0.1° |
| S12 | C18 | C19 | H19 | 0.0° | 0.0° |
| C16 | C15 | C20 | C21 | 179.9° | 179.8° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.0° | 0.1° |
| C16 | C15 | C20 | C19 | 0.1° | 0.1° |
| C16 | C15 | C20 | H20 | 179.9° | 180.0° |
| C16 | C15 | C21 | H211 | 159.9° | 90.0° |
| C16 | C15 | C21 | H212 | 39.9° | 150.0° |
| C16 | C15 | C21 | H213 | 80.1° | 30.1° |
| C15 | C16 | C17 | H17 | 179.9° | 180.0° |
| C20 | C15 | C16 | C17 | 0.1° | 0.1° |
| C15 | C20 | C19 | C18 | 0.0° | 0.0° |
| C15 | C20 | C19 | H20 | 180.0° | 179.9° |
| C20 | C15 | C16 | H16 | 179.9° | 180.0° |
| C20 | C15 | C21 | H211 | 19.9° | 90.2° |
| C20 | C15 | C21 | H212 | 139.9° | 29.8° |
| C20 | C15 | C21 | H213 | 100.0° | 149.8° |
| C15 | C20 | C19 | H19 | 180.0° | 180.0° |
| C21 | C15 | C16 | C17 | 180.0° | 179.7° |
| C21 | C15 | C20 | C19 | 180.0° | 179.8° |
| C21 | C15 | C16 | H16 | 0.0° | 0.2° |
| C21 | C15 | C20 | H20 | 0.0° | 0.2° |
| C15 | C21 | H211 | H212 | 120.0° | 120.0° |
| C15 | C21 | H211 | H213 | 120.0° | 120.0° |
| C15 | C21 | H212 | H213 | 120.0° | 120.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.0° | 0.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C18 | C17 | C16 | H16 | 180.0° | 180.0° |
| C17 | C18 | C19 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | H20 | 180.0° | 179.9° |
| C19 | C18 | C17 | H17 | 180.0° | 179.9° |
| CL | C22 | H221 | H222 | 117.9° | 120.0° |
| H1 | C1 | N2 | H2 | 144.0° | 155.0° |
| H1 | C1 | C3 | H31C | 114.4° | 175.0° |
| H1 | C1 | C3 | H32C | 125.4° | 65.0° |
| H7 | C7 | C9 | H9 | 0.1° | 0.1° |
| H8 | C8 | C10 | H10 | 0.1° | 0.1° |
| H9 | C9 | C11 | H11 | 0.1° | 0.0° |
| H10 | C10 | C11 | H11 | 0.1° | 0.0° |
| H16 | C16 | C17 | H17 | 0.1° | 0.1° |
| H20 | C20 | C19 | H19 | 0.0° | 0.0° |
| H211 | C21 | H212 | H213 | 120.0° | 120.0° |
