QHT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | S1 | doub | 1.42Å | 1.43Å | |
| O4 | S1 | doub | 1.42Å | 1.43Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| S1 | N1 | sing | 1.66Å | 1.64Å | |
| S1 | C14 | sing | 1.76Å | 1.77Å | |
| C16 | C15 | sing | 1.51Å | 1.50Å | |
| N1 | C1 | sing | 1.40Å | 1.44Å | |
| C1 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.51Å | 1.50Å | |
| C22 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.52Å | |
| C17 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | N2 | sing | 1.40Å | 1.43Å | |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.51Å | 1.51Å | |
| N2 | N3 | sing | 1.40Å | 1.36Å | Aromatic |
| N2 | C9 | sing | 1.34Å | 1.37Å | Aromatic |
| C12 | C10 | sing | 1.53Å | 1.50Å | |
| C12 | C11 | sing | 1.53Å | 1.47Å | |
| N3 | C6 | doub | 1.31Å | 1.32Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.46Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C9 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.41Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.47Å | 1.45Å | |
| C8 | O2 | doub | 1.21Å | 1.24Å | |
| C8 | O3 | sing | 1.35Å | 1.19Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| O3 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S1 | O4 | 116.1° | 123.2° |
| O1 | S1 | N1 | 108.5° | 106.4° |
| O1 | S1 | C14 | 109.4° | 106.4° |
| O4 | S1 | N1 | 106.6° | 106.4° |
| O4 | S1 | C14 | 109.0° | 106.4° |
| C3 | C2 | C1 | 119.6° | 120.1° |
| C2 | C3 | C4 | 121.7° | 120.1° |
| C3 | C2 | H2 | 120.2° | 119.9° |
| C2 | C3 | H3 | 119.2° | 120.0° |
| C2 | C1 | N1 | 123.2° | 120.0° |
| C2 | C1 | C13 | 119.1° | 119.9° |
| C1 | C2 | H2 | 120.2° | 120.0° |
| C3 | C4 | C5 | 118.5° | 120.1° |
| C4 | C3 | H3 | 119.2° | 119.9° |
| C3 | C4 | H4 | 120.8° | 119.9° |
| N1 | S1 | C14 | 106.7° | 107.2° |
| S1 | N1 | C1 | 131.7° | 120.0° |
| S1 | N1 | H1 | 103.7° | 120.0° |
| S1 | C14 | C15 | 121.6° | 120.0° |
| S1 | C14 | C22 | 118.8° | 120.0° |
| C16 | C15 | C14 | 122.1° | 120.0° |
| C16 | C15 | C17 | 117.9° | 120.0° |
| C15 | C16 | H14 | 109.5° | 109.5° |
| C15 | C16 | H12 | 109.5° | 109.5° |
| C15 | C16 | H13 | 109.5° | 109.5° |
| N1 | C1 | C13 | 117.7° | 120.1° |
| C1 | N1 | H1 | 103.7° | 120.0° |
| C1 | C13 | C5 | 120.7° | 119.9° |
| C1 | C13 | H11 | 119.6° | 120.1° |
| C15 | C14 | C22 | 119.5° | 120.0° |
| C14 | C15 | C17 | 120.0° | 120.0° |
| C14 | C22 | C23 | 122.1° | 120.0° |
| C14 | C22 | C20 | 120.2° | 120.0° |
| C4 | C5 | C13 | 120.4° | 119.9° |
| C4 | C5 | N2 | 122.1° | 120.0° |
| C5 | C4 | H4 | 120.8° | 120.0° |
| C15 | C17 | C18 | 121.6° | 120.0° |
| C15 | C17 | C19 | 119.0° | 120.0° |
| C23 | C22 | C20 | 117.7° | 120.0° |
| C22 | C23 | H22 | 109.5° | 109.5° |
| C22 | C23 | H23 | 109.4° | 109.5° |
| C22 | C23 | H24 | 109.5° | 109.5° |
| C22 | C20 | C19 | 119.0° | 120.0° |
| C22 | C20 | C21 | 121.1° | 120.0° |
| C13 | C5 | N2 | 117.3° | 120.1° |
| C5 | C13 | H11 | 119.7° | 120.1° |
| C18 | C17 | C19 | 119.3° | 120.0° |
| C17 | C18 | H16 | 109.5° | 109.5° |
| C17 | C18 | H15 | 109.5° | 109.5° |
| C17 | C18 | H17 | 109.5° | 109.5° |
| C17 | C19 | C20 | 122.2° | 120.0° |
| C17 | C19 | H18 | 118.9° | 120.0° |
| C5 | N2 | N3 | 120.2° | 125.7° |
| C5 | N2 | C9 | 129.6° | 125.8° |
| C19 | C20 | C21 | 119.9° | 120.0° |
| C20 | C19 | H18 | 118.9° | 120.0° |
| C20 | C21 | H20 | 109.5° | 109.5° |
| C20 | C21 | H21 | 109.5° | 109.4° |
| C20 | C21 | H19 | 109.4° | 109.4° |
| N3 | N2 | C9 | 109.9° | 108.5° |
| N2 | N3 | C6 | 106.6° | 108.9° |
| N2 | C9 | C10 | 123.4° | 126.3° |
| N2 | C9 | C7 | 107.3° | 107.4° |
| C10 | C12 | C11 | 60.9° | 60.0° |
| C12 | C10 | C9 | 118.9° | 117.5° |
| C12 | C10 | C11 | 58.6° | 60.0° |
| C12 | C10 | H6 | 116.2° | 117.5° |
| C10 | C12 | H10 | 119.9° | 117.5° |
| C10 | C12 | H9 | 119.9° | 117.5° |
| C12 | C11 | C10 | 60.5° | 60.0° |
| C12 | C11 | H7 | 119.9° | 117.6° |
| C12 | C11 | H8 | 119.9° | 117.5° |
| C11 | C12 | H10 | 119.9° | 117.5° |
| C11 | C12 | H9 | 119.8° | 117.5° |
| N3 | C6 | C7 | 111.1° | 108.0° |
| N3 | C6 | H5 | 124.4° | 125.9° |
| C9 | C10 | C11 | 117.1° | 117.5° |
| C10 | C9 | C7 | 129.1° | 126.3° |
| C9 | C10 | H6 | 117.0° | 115.5° |
| C11 | C10 | H6 | 116.1° | 117.5° |
| C10 | C11 | H7 | 119.9° | 117.5° |
| C10 | C11 | H8 | 119.9° | 117.5° |
| C9 | C7 | C6 | 105.0° | 107.2° |
| C9 | C7 | C8 | 128.0° | 126.4° |
| C6 | C7 | C8 | 127.0° | 126.4° |
| C7 | C6 | H5 | 124.4° | 126.0° |
| C7 | C8 | O2 | 117.6° | 120.0° |
| C7 | C8 | O3 | 121.4° | 120.0° |
| O2 | C8 | O3 | 120.5° | 120.0° |
| C8 | O3 | H25 | 109.5° | 117.0° |
| H7 | C11 | H8 | 109.5° | 115.5° |
| H10 | C12 | H9 | 109.4° | 115.5° |
| H14 | C16 | H12 | 109.5° | 109.5° |
| H14 | C16 | H13 | 109.4° | 109.5° |
| H12 | C16 | H13 | 109.5° | 109.4° |
| H16 | C18 | H15 | 109.5° | 109.5° |
| H16 | C18 | H17 | 109.5° | 109.4° |
| H15 | C18 | H17 | 109.5° | 109.4° |
| H20 | C21 | H21 | 109.5° | 109.5° |
| H20 | C21 | H19 | 109.5° | 109.5° |
| H21 | C21 | H19 | 109.5° | 109.5° |
| H22 | C23 | H23 | 109.5° | 109.4° |
| H22 | C23 | H24 | 109.5° | 109.5° |
| H23 | C23 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S1 | O4 | N1 | 121.0° | 122.9° |
| O1 | S1 | O4 | C14 | 124.1° | 123.0° |
| O1 | S1 | N1 | C14 | 117.8° | 113.5° |
| O1 | S1 | N1 | C1 | 112.4° | 47.1° |
| O1 | S1 | C14 | C15 | 24.4° | 2.4° |
| O1 | S1 | C14 | C22 | 154.5° | 177.8° |
| O1 | S1 | N1 | H1 | 124.8° | 132.9° |
| O4 | S1 | N1 | C14 | 116.4° | 113.6° |
| O4 | S1 | N1 | C1 | 13.4° | 180.0° |
| O4 | S1 | C14 | C15 | 152.4° | 135.4° |
| O4 | S1 | C14 | C22 | 26.5° | 44.9° |
| O4 | S1 | N1 | H1 | 109.4° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C3 | C2 | C1 | N1 | 179.1° | 179.6° |
| C3 | C2 | C1 | C13 | 0.1° | 0.0° |
| C2 | C3 | C4 | C5 | 2.2° | 0.0° |
| C2 | C3 | C4 | H4 | 177.7° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.1° |
| C2 | C1 | N1 | S1 | 46.3° | 46.9° |
| C2 | C1 | N1 | C13 | 179.2° | 179.7° |
| C2 | C1 | C13 | C5 | 1.4° | 0.0° |
| C2 | C1 | C13 | H11 | 178.6° | 180.0° |
| C1 | C2 | C3 | H3 | 179.6° | 180.0° |
| C2 | C1 | N1 | H1 | 169.1° | 133.1° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C13 | 3.7° | 0.0° |
| C3 | C4 | C5 | N2 | 178.4° | 180.0° |
| C4 | C3 | C2 | H2 | 179.6° | 180.0° |
| S1 | N1 | C1 | H1 | 122.9° | 180.0° |
| S1 | N1 | C1 | C13 | 134.5° | 133.5° |
| N1 | S1 | C14 | C15 | 92.8° | 111.1° |
| N1 | S1 | C14 | C22 | 88.3° | 68.7° |
| S1 | C14 | C15 | C16 | 0.4° | 0.3° |
| C14 | S1 | N1 | C1 | 129.8° | 66.4° |
| S1 | C14 | C15 | C22 | 178.9° | 179.7° |
| S1 | C14 | C15 | C17 | 179.7° | 179.8° |
| S1 | C14 | C22 | C23 | 1.2° | 0.2° |
| S1 | C14 | C22 | C20 | 179.5° | 179.8° |
| C14 | S1 | N1 | H1 | 7.0° | 113.6° |
| C16 | C15 | C14 | C17 | 179.8° | 180.0° |
| C16 | C15 | C14 | C22 | 179.3° | 180.0° |
| C16 | C15 | C17 | C18 | 0.2° | 0.0° |
| C16 | C15 | C17 | C19 | 179.8° | 180.0° |
| C15 | C16 | H14 | H12 | 120.0° | 120.0° |
| C15 | C16 | H14 | H13 | 120.0° | 120.0° |
| C15 | C16 | H12 | H13 | 120.0° | 120.0° |
| N1 | C1 | C13 | C5 | 179.4° | 179.7° |
| N1 | C1 | C13 | H11 | 0.6° | 0.4° |
| N1 | C1 | C2 | H2 | 0.9° | 0.3° |
| C1 | C13 | C5 | C4 | 3.3° | 0.1° |
| C1 | C13 | C5 | H11 | 180.0° | 179.9° |
| C1 | C13 | C5 | N2 | 178.3° | 180.0° |
| C13 | C1 | C2 | H2 | 179.9° | 180.0° |
| C13 | C1 | N1 | H1 | 11.6° | 46.5° |
| C15 | C14 | C22 | C23 | 179.8° | 180.0° |
| C15 | C14 | C22 | C20 | 0.6° | 0.0° |
| C14 | C15 | C17 | C18 | 179.9° | 180.0° |
| C14 | C15 | C17 | C19 | 0.4° | 0.0° |
| C14 | C15 | C16 | H14 | 89.9° | 79.8° |
| C14 | C15 | C16 | H12 | 150.1° | 160.2° |
| C14 | C15 | C16 | H13 | 30.1° | 40.2° |
| C22 | C14 | C15 | C17 | 0.9° | 0.0° |
| C14 | C22 | C23 | C20 | 179.3° | 180.0° |
| C14 | C22 | C20 | C19 | 0.1° | 0.0° |
| C14 | C22 | C20 | C21 | 179.2° | 180.0° |
| C14 | C22 | C23 | H22 | 90.4° | 94.7° |
| C14 | C22 | C23 | H23 | 149.6° | 145.4° |
| C14 | C22 | C23 | H24 | 29.6° | 25.3° |
| C4 | C5 | C13 | N2 | 175.0° | 179.9° |
| C4 | C5 | N2 | N3 | 56.0° | 145.0° |
| C4 | C5 | N2 | C9 | 130.3° | 35.4° |
| C4 | C5 | C13 | H11 | 176.7° | 180.0° |
| C5 | C4 | C3 | H3 | 177.7° | 180.0° |
| C15 | C17 | C18 | C19 | 179.5° | 180.0° |
| C15 | C17 | C19 | C20 | 0.3° | 0.0° |
| C17 | C15 | C16 | H14 | 89.9° | 100.2° |
| C17 | C15 | C16 | H12 | 30.1° | 19.8° |
| C17 | C15 | C16 | H13 | 150.1° | 139.8° |
| C15 | C17 | C18 | H16 | 90.2° | 90.0° |
| C15 | C17 | C18 | H15 | 149.7° | 150.0° |
| C15 | C17 | C18 | H17 | 29.8° | 30.0° |
| C15 | C17 | C19 | H18 | 179.7° | 180.0° |
| C23 | C22 | C20 | C19 | 179.1° | 180.0° |
| C23 | C22 | C20 | C21 | 0.1° | 0.0° |
| C22 | C23 | H22 | H23 | 120.0° | 120.0° |
| C22 | C23 | H22 | H24 | 120.0° | 120.0° |
| C22 | C23 | H23 | H24 | 120.0° | 120.0° |
| C22 | C20 | C19 | C17 | 0.6° | 0.0° |
| C22 | C20 | C19 | C21 | 179.1° | 180.0° |
| C22 | C20 | C19 | H18 | 179.4° | 180.0° |
| C22 | C20 | C21 | H20 | 90.5° | 90.0° |
| C22 | C20 | C21 | H21 | 149.5° | 30.1° |
| C22 | C20 | C21 | H19 | 29.5° | 150.0° |
| C20 | C22 | C23 | H22 | 90.3° | 85.3° |
| C20 | C22 | C23 | H23 | 29.7° | 34.6° |
| C20 | C22 | C23 | H24 | 149.6° | 154.7° |
| C13 | C5 | N2 | N3 | 118.9° | 35.1° |
| C13 | C5 | N2 | C9 | 54.8° | 144.5° |
| C13 | C5 | C4 | H4 | 176.3° | 179.9° |
| C18 | C17 | C19 | C20 | 179.2° | 180.0° |
| C17 | C18 | H16 | H15 | 120.0° | 120.0° |
| C17 | C18 | H16 | H17 | 120.0° | 120.0° |
| C17 | C18 | H15 | H17 | 120.0° | 120.0° |
| C18 | C17 | C19 | H18 | 0.8° | 0.0° |
| C17 | C19 | C20 | H18 | 180.0° | 180.0° |
| C17 | C19 | C20 | C21 | 179.7° | 180.0° |
| C19 | C17 | C18 | H16 | 90.2° | 90.0° |
| C19 | C17 | C18 | H15 | 29.8° | 30.0° |
| C19 | C17 | C18 | H17 | 149.8° | 150.0° |
| C5 | N2 | N3 | C9 | 174.9° | 179.7° |
| C5 | N2 | N3 | C6 | 176.8° | 180.0° |
| C5 | N2 | C9 | C10 | 9.0° | 0.1° |
| C5 | N2 | C9 | C7 | 175.6° | 179.9° |
| N2 | C5 | C13 | H11 | 1.7° | 0.1° |
| N2 | C5 | C4 | H4 | 1.5° | 0.0° |
| C19 | C20 | C21 | H20 | 90.5° | 90.0° |
| C19 | C20 | C21 | H21 | 29.6° | 150.0° |
| C19 | C20 | C21 | H19 | 149.5° | 30.0° |
| C21 | C20 | C19 | H18 | 0.4° | 0.0° |
| C20 | C21 | H20 | H21 | 120.0° | 120.0° |
| C20 | C21 | H20 | H19 | 120.0° | 120.0° |
| C20 | C21 | H21 | H19 | 120.0° | 119.9° |
| N3 | N2 | C9 | C10 | 176.8° | 179.8° |
| N3 | N2 | C9 | C7 | 1.3° | 0.2° |
| N2 | N3 | C6 | C7 | 1.9° | 0.3° |
| N2 | N3 | C6 | H5 | 178.1° | 179.8° |
| N2 | C9 | C10 | C12 | 49.3° | 47.4° |
| C9 | N2 | N3 | C6 | 2.0° | 0.3° |
| N2 | C9 | C10 | C7 | 174.4° | 180.0° |
| N2 | C9 | C10 | C11 | 116.6° | 116.0° |
| N2 | C9 | C7 | C6 | 0.2° | 0.0° |
| N2 | C9 | C7 | C8 | 179.6° | 180.0° |
| N2 | C9 | C10 | H6 | 98.7° | 98.3° |
| C10 | C12 | C11 | H10 | 109.7° | 107.5° |
| C10 | C12 | C11 | H9 | 109.7° | 107.5° |
| C12 | C10 | C9 | C11 | 67.3° | 68.7° |
| C12 | C10 | C9 | H6 | 147.9° | 145.7° |
| C12 | C10 | C11 | H6 | 106.1° | 107.6° |
| C12 | C10 | C9 | C7 | 125.1° | 132.7° |
| C10 | C12 | C11 | H7 | 109.6° | 107.5° |
| C10 | C12 | C11 | H8 | 109.6° | 107.5° |
| C10 | C12 | H10 | H9 | 144.3° | 145.7° |
| C12 | C11 | H7 | H8 | 144.5° | 145.7° |
| C11 | C12 | H10 | H9 | 144.2° | 145.7° |
| N3 | C6 | C7 | C9 | 1.1° | 0.2° |
| N3 | C6 | C7 | H5 | 180.0° | 179.9° |
| N3 | C6 | C7 | C8 | 178.3° | 179.8° |
| C9 | C10 | C11 | H6 | 145.1° | 145.0° |
| C10 | C9 | C7 | C6 | 175.3° | 180.0° |
| C10 | C9 | C7 | C8 | 5.3° | 0.0° |
| C9 | C10 | C11 | H7 | 0.8° | 145.0° |
| C9 | C10 | C11 | H8 | 141.6° | 0.0° |
| C9 | C10 | C12 | H10 | 3.8° | 0.0° |
| C9 | C10 | C12 | H9 | 144.4° | 145.0° |
| C11 | C10 | C9 | C7 | 57.8° | 64.0° |
| C10 | C11 | H7 | H8 | 144.4° | 145.7° |
| C9 | C7 | C6 | C8 | 179.4° | 180.0° |
| C9 | C7 | C8 | O2 | 28.8° | 5.2° |
| C9 | C7 | C8 | O3 | 158.9° | 174.7° |
| C7 | C9 | C10 | H6 | 86.9° | 81.6° |
| C9 | C7 | C6 | H5 | 178.9° | 180.0° |
| C6 | C7 | C8 | O2 | 150.5° | 174.8° |
| C6 | C7 | C8 | O3 | 21.8° | 5.2° |
| C7 | C8 | O2 | O3 | 172.4° | 179.9° |
| C8 | C7 | C6 | H5 | 1.7° | 0.1° |
| C7 | C8 | O3 | H25 | 172.1° | 180.0° |
| O2 | C8 | O3 | H25 | 0.0° | 0.1° |
| H6 | C10 | C11 | H7 | 144.3° | 0.0° |
| H6 | C10 | C11 | H8 | 3.5° | 145.0° |
| H6 | C10 | C12 | H10 | 144.4° | 145.0° |
| H6 | C10 | C12 | H9 | 3.8° | 0.0° |
| H7 | C11 | C12 | H10 | 0.1° | 145.0° |
| H7 | C11 | C12 | H9 | 140.7° | 0.0° |
| H8 | C11 | C12 | H10 | 140.7° | 0.0° |
| H8 | C11 | C12 | H9 | 0.2° | 145.0° |
| H14 | C16 | H12 | H13 | 119.9° | 120.0° |
| H16 | C18 | H15 | H17 | 120.0° | 119.9° |
| H2 | C2 | C3 | H3 | 0.4° | 0.1° |
| H20 | C21 | H21 | H19 | 120.0° | 120.0° |
| H22 | C23 | H23 | H24 | 120.0° | 120.0° |
| H3 | C3 | C4 | H4 | 2.3° | 0.1° |
