OQT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C19 | doub | 1.38Å | 1.42Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| C20 | C21 | sing | 1.50Å | 1.48Å | |
| C20 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.50Å | 1.55Å | |
| C16 | C15 | sing | 1.39Å | 1.43Å | Aromatic |
| C15 | C14 | sing | 1.50Å | 1.54Å | |
| C22 | C23 | doub | 1.30Å | 1.56Å | |
| C14 | C23 | sing | 1.50Å | 1.52Å | |
| C14 | N13 | sing | 1.47Å | 1.45Å | |
| N13 | C12 | sing | 1.40Å | 1.42Å | |
| F11 | C10 | sing | 1.35Å | 1.36Å | |
| O24 | S2 | doub | 1.42Å | 1.49Å | |
| C12 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C4 | sing | 1.39Å | 1.45Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.36Å | Aromatic |
| S2 | C4 | sing | 1.76Å | 1.76Å | |
| S2 | N3 | sing | 1.66Å | 1.54Å | |
| S2 | O1 | doub | 1.42Å | 1.50Å | |
| C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C7 | sing | 1.39Å | 1.35Å | Aromatic |
| C5 | F6 | sing | 1.35Å | 1.39Å | |
| C7 | F8 | sing | 1.35Å | 1.38Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| N13 | H4 | sing | 1.01Å | 1.00Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C23 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C18 | C17 | 122.7° | 119.9° |
| C18 | C19 | C20 | 119.1° | 120.3° |
| C18 | C19 | H10 | 120.5° | 119.8° |
| C19 | C18 | H11 | 118.6° | 120.1° |
| C18 | C17 | C16 | 117.8° | 119.9° |
| C17 | C18 | H11 | 118.7° | 120.1° |
| C18 | C17 | H12 | 121.1° | 120.1° |
| C19 | C20 | C21 | 120.7° | 118.8° |
| C19 | C20 | C15 | 119.5° | 119.8° |
| C20 | C19 | H10 | 120.5° | 119.8° |
| C17 | C16 | C15 | 120.3° | 120.3° |
| C16 | C17 | H12 | 121.1° | 120.0° |
| C17 | C16 | H13 | 119.8° | 119.8° |
| C21 | C20 | C15 | 119.8° | 121.4° |
| C20 | C21 | C22 | 111.5° | 111.5° |
| C20 | C21 | H8 | 109.0° | 109.1° |
| C20 | C21 | H9 | 109.0° | 109.0° |
| C20 | C15 | C16 | 120.6° | 119.8° |
| C20 | C15 | C14 | 119.6° | 121.4° |
| C21 | C22 | C23 | 116.0° | 123.5° |
| C21 | C22 | H7 | 122.0° | 118.3° |
| C22 | C21 | H8 | 109.0° | 109.0° |
| C22 | C21 | H9 | 109.0° | 109.0° |
| C16 | C15 | C14 | 119.7° | 118.8° |
| C15 | C16 | H13 | 119.8° | 119.9° |
| C15 | C14 | C23 | 108.6° | 111.5° |
| C15 | C14 | N13 | 116.0° | 109.1° |
| C15 | C14 | H5 | 106.7° | 109.0° |
| C22 | C23 | C14 | 115.9° | 123.5° |
| C22 | C23 | H6 | 122.0° | 118.3° |
| C23 | C22 | H7 | 122.0° | 118.2° |
| C23 | C14 | N13 | 110.3° | 109.1° |
| C23 | C14 | H5 | 107.0° | 109.0° |
| C14 | C23 | H6 | 122.1° | 118.3° |
| C14 | N13 | C12 | 127.8° | 111.0° |
| C14 | N13 | H4 | 104.7° | 111.0° |
| N13 | C14 | H5 | 107.8° | 109.0° |
| N13 | C12 | C10 | 120.5° | 120.0° |
| N13 | C12 | C4 | 122.9° | 120.1° |
| C12 | N13 | H4 | 104.7° | 111.0° |
| F11 | C10 | C12 | 120.0° | 120.0° |
| F11 | C10 | C9 | 113.5° | 120.0° |
| O24 | S2 | C4 | 107.7° | 106.4° |
| O24 | S2 | N3 | 113.5° | 106.4° |
| O24 | S2 | O1 | 112.0° | 123.1° |
| C10 | C12 | C4 | 115.6° | 119.9° |
| C12 | C10 | C9 | 126.5° | 120.0° |
| C12 | C4 | S2 | 120.3° | 120.1° |
| C12 | C4 | C5 | 117.1° | 120.0° |
| C10 | C9 | C7 | 115.7° | 120.0° |
| C10 | C9 | H3 | 122.2° | 120.0° |
| C4 | S2 | N3 | 109.0° | 107.2° |
| C4 | S2 | O1 | 103.9° | 106.4° |
| S2 | C4 | C5 | 120.9° | 120.0° |
| N3 | S2 | O1 | 110.2° | 106.4° |
| S2 | N3 | H1 | 109.5° | 119.9° |
| S2 | N3 | H2 | 109.5° | 120.0° |
| C4 | C5 | C7 | 123.4° | 120.0° |
| C4 | C5 | F6 | 115.2° | 120.0° |
| C9 | C7 | C5 | 121.6° | 120.1° |
| C9 | C7 | F8 | 119.9° | 119.9° |
| C7 | C9 | H3 | 122.2° | 120.0° |
| C7 | C5 | F6 | 121.4° | 120.0° |
| C5 | C7 | F8 | 118.5° | 120.0° |
| H1 | N3 | H2 | 109.5° | 120.0° |
| H8 | C21 | H9 | 109.5° | 109.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | C17 | H11 | 180.0° | 179.9° |
| C18 | C19 | C20 | H10 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 3.2° | 0.1° |
| C18 | C19 | C20 | C21 | 178.5° | 180.0° |
| C18 | C19 | C20 | C15 | 0.5° | 0.1° |
| C19 | C18 | C17 | H12 | 176.8° | 179.9° |
| C17 | C18 | C19 | C20 | 3.1° | 0.1° |
| C18 | C17 | C16 | H12 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.7° | 0.1° |
| C17 | C18 | C19 | H10 | 176.8° | 180.0° |
| C18 | C17 | C16 | H13 | 179.2° | 180.0° |
| C19 | C20 | C21 | C15 | 179.0° | 179.9° |
| C19 | C20 | C21 | C22 | 139.9° | 159.3° |
| C19 | C20 | C15 | C16 | 1.9° | 0.1° |
| C19 | C20 | C15 | C14 | 178.3° | 179.9° |
| C19 | C20 | C21 | H8 | 19.6° | 80.2° |
| C19 | C20 | C21 | H9 | 99.8° | 38.8° |
| C20 | C19 | C18 | H11 | 176.8° | 179.9° |
| C17 | C16 | C15 | C20 | 1.8° | 0.1° |
| C17 | C16 | C15 | H13 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 178.2° | 179.9° |
| C16 | C17 | C18 | H11 | 176.7° | 179.9° |
| C20 | C21 | C22 | H8 | 120.3° | 120.5° |
| C20 | C21 | C22 | H9 | 120.3° | 120.5° |
| C21 | C20 | C15 | C16 | 179.1° | 180.0° |
| C21 | C20 | C15 | C14 | 2.7° | 0.0° |
| C20 | C21 | C22 | C23 | 33.8° | 21.3° |
| C20 | C21 | C22 | H7 | 146.2° | 158.7° |
| C20 | C21 | H8 | H9 | 119.1° | 119.0° |
| C21 | C20 | C19 | H10 | 1.5° | 0.1° |
| C15 | C20 | C21 | C22 | 41.2° | 20.8° |
| C20 | C15 | C16 | C14 | 176.4° | 180.0° |
| C20 | C15 | C14 | C23 | 41.6° | 20.8° |
| C20 | C15 | C14 | N13 | 166.4° | 141.3° |
| C20 | C15 | C14 | H5 | 73.4° | 99.7° |
| C15 | C20 | C21 | H8 | 161.5° | 99.7° |
| C15 | C20 | C21 | H9 | 79.2° | 141.2° |
| C15 | C20 | C19 | H10 | 179.5° | 180.0° |
| C20 | C15 | C16 | H13 | 178.2° | 180.0° |
| C21 | C22 | C23 | H7 | 180.0° | 180.0° |
| C21 | C22 | C23 | C14 | 9.8° | 0.0° |
| C21 | C22 | C23 | H6 | 170.2° | 180.0° |
| C22 | C21 | H8 | H9 | 119.1° | 119.0° |
| C16 | C15 | C14 | C23 | 134.8° | 159.2° |
| C16 | C15 | C14 | N13 | 10.0° | 38.6° |
| C16 | C15 | C14 | H5 | 110.2° | 80.4° |
| C15 | C16 | C17 | H12 | 179.3° | 179.9° |
| C15 | C14 | C23 | C22 | 45.7° | 21.2° |
| C15 | C14 | C23 | N13 | 128.2° | 120.6° |
| C15 | C14 | C23 | H5 | 114.8° | 120.4° |
| C15 | C14 | N13 | H5 | 119.6° | 119.0° |
| C15 | C14 | N13 | C12 | 172.4° | 153.0° |
| C15 | C14 | N13 | H4 | 50.0° | 29.1° |
| C15 | C14 | C23 | H6 | 134.3° | 158.7° |
| C14 | C15 | C16 | H13 | 1.8° | 0.0° |
| C22 | C23 | C14 | H6 | 180.0° | 179.9° |
| C22 | C23 | C14 | N13 | 173.9° | 141.8° |
| C22 | C23 | C14 | H5 | 69.1° | 99.2° |
| C23 | C22 | C21 | H8 | 154.1° | 99.2° |
| C23 | C22 | C21 | H9 | 86.5° | 141.8° |
| C23 | C14 | N13 | H5 | 116.4° | 119.0° |
| C23 | C14 | N13 | C12 | 63.6° | 85.0° |
| C23 | C14 | N13 | H4 | 174.0° | 151.1° |
| C14 | C23 | C22 | H7 | 170.2° | 179.9° |
| C14 | N13 | C12 | H4 | 122.4° | 124.0° |
| C14 | N13 | C12 | C10 | 41.6° | 60.0° |
| C14 | N13 | C12 | C4 | 150.2° | 120.0° |
| N13 | C14 | C23 | H6 | 6.1° | 38.1° |
| N13 | C12 | C10 | F11 | 6.6° | 0.1° |
| N13 | C12 | C10 | C4 | 169.1° | 180.0° |
| N13 | C12 | C10 | C9 | 172.8° | 180.0° |
| N13 | C12 | C4 | S2 | 22.8° | 0.0° |
| N13 | C12 | C4 | C5 | 172.1° | 179.8° |
| C12 | N13 | C14 | H5 | 52.8° | 34.0° |
| F11 | C10 | C12 | C9 | 179.4° | 179.9° |
| F11 | C10 | C12 | C4 | 175.7° | 180.0° |
| F11 | C10 | C9 | C7 | 175.9° | 180.0° |
| F11 | C10 | C9 | H3 | 4.1° | 0.1° |
| O24 | S2 | C4 | C12 | 14.4° | 156.7° |
| O24 | S2 | C4 | N3 | 123.6° | 113.6° |
| O24 | S2 | C4 | O1 | 119.0° | 132.9° |
| O24 | S2 | N3 | O1 | 126.5° | 132.9° |
| O24 | S2 | C4 | C5 | 179.0° | 23.5° |
| O24 | S2 | N3 | H1 | 180.0° | 113.5° |
| O24 | S2 | N3 | H2 | 60.0° | 66.5° |
| C10 | C12 | C4 | S2 | 168.4° | 180.0° |
| C10 | C12 | C4 | C5 | 3.3° | 0.3° |
| C12 | C10 | C9 | C7 | 3.5° | 0.0° |
| C12 | C10 | C9 | H3 | 176.5° | 180.0° |
| C10 | C12 | N13 | H4 | 80.8° | 64.0° |
| C4 | C12 | C10 | C9 | 3.7° | 0.0° |
| C12 | C4 | S2 | C5 | 164.5° | 179.8° |
| C12 | C4 | S2 | N3 | 138.0° | 89.7° |
| C12 | C4 | S2 | O1 | 104.5° | 23.8° |
| C12 | C4 | C5 | C7 | 3.3° | 0.6° |
| C12 | C4 | C5 | F6 | 176.8° | 179.8° |
| C4 | C12 | N13 | H4 | 87.5° | 116.0° |
| C10 | C9 | C7 | H3 | 180.0° | 179.9° |
| C10 | C9 | C7 | C5 | 3.0° | 0.3° |
| C10 | C9 | C7 | F8 | 178.4° | 180.0° |
| C4 | S2 | N3 | O1 | 113.4° | 113.5° |
| S2 | C4 | C5 | C7 | 168.3° | 179.7° |
| S2 | C4 | C5 | F6 | 11.8° | 0.0° |
| C4 | S2 | N3 | H1 | 60.0° | 0.1° |
| C4 | S2 | N3 | H2 | 60.1° | 179.9° |
| N3 | S2 | C4 | C5 | 57.5° | 90.0° |
| S2 | N3 | H1 | H2 | 120.0° | 180.0° |
| O1 | S2 | C4 | C5 | 60.0° | 156.5° |
| O1 | S2 | N3 | H1 | 53.4° | 113.5° |
| O1 | S2 | N3 | H2 | 173.5° | 66.4° |
| C4 | C5 | C7 | C9 | 3.2° | 0.6° |
| C4 | C5 | C7 | F6 | 179.9° | 179.7° |
| C4 | C5 | C7 | F8 | 178.2° | 179.8° |
| C9 | C7 | C5 | F8 | 178.6° | 179.7° |
| C9 | C7 | C5 | F6 | 176.9° | 179.7° |
| C5 | C7 | C9 | H3 | 177.0° | 179.7° |
| F6 | C5 | C7 | F8 | 1.7° | 0.1° |
| F8 | C7 | C9 | H3 | 1.5° | 0.1° |
| H4 | N13 | C14 | H5 | 69.6° | 89.9° |
| H5 | C14 | C23 | H6 | 110.9° | 80.9° |
| H6 | C23 | C22 | H7 | 9.8° | 0.0° |
| H7 | C22 | C21 | H8 | 25.9° | 80.8° |
| H7 | C22 | C21 | H9 | 93.5° | 38.2° |
| H10 | C19 | C18 | H11 | 3.2° | 0.1° |
| H11 | C18 | C17 | H12 | 3.2° | 0.1° |
| H12 | C17 | C16 | H13 | 0.8° | 0.0° |
