2WX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| C24 | C19 | sing | 1.40Å | 1.38Å | Aromatic |
| CL1 | C8 | sing | 1.74Å | 1.77Å | |
| S2 | C19 | sing | 1.76Å | 1.67Å | Aromatic |
| S2 | C3 | sing | 1.75Å | 1.74Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.42Å | Aromatic |
| C8 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | C4 | sing | 1.38Å | 1.43Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C22 | C21 | doub | 1.36Å | 1.40Å | Aromatic |
| C3 | C1 | sing | 1.51Å | 1.54Å | |
| C3 | C18 | doub | 1.32Å | 1.33Å | Aromatic |
| C20 | C21 | sing | 1.41Å | 1.41Å | Aromatic |
| C20 | C18 | sing | 1.45Å | 1.33Å | Aromatic |
| C1 | N1 | sing | 1.47Å | 1.49Å | |
| C16 | C17 | sing | 1.52Å | 1.54Å | |
| C16 | O4 | sing | 1.43Å | 1.44Å | |
| C17 | C15 | sing | 1.52Å | 1.55Å | |
| C15 | O3 | sing | 1.43Å | 1.46Å | |
| O4 | C13 | sing | 1.36Å | 1.37Å | |
| N1 | S1 | sing | 1.66Å | 1.65Å | |
| C13 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| O3 | C14 | sing | 1.37Å | 1.39Å | |
| C14 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | S1 | sing | 1.76Å | 1.81Å | |
| C9 | C12 | doub | 1.38Å | 1.43Å | Aromatic |
| O2 | S1 | doub | 1.42Å | 1.49Å | |
| S1 | O1 | doub | 1.42Å | 1.51Å | |
| C11 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C23 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.08Å | 1.08Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | C8 | 122.7° | 120.0° |
| C7 | C6 | C5 | 121.4° | 120.0° |
| C7 | C6 | H9 | 119.3° | 120.0° |
| C6 | C7 | H10 | 118.7° | 120.0° |
| C7 | C8 | CL1 | 124.5° | 120.0° |
| C7 | C8 | C2 | 116.6° | 120.0° |
| C8 | C7 | H10 | 118.7° | 120.0° |
| C6 | C5 | C4 | 116.0° | 120.1° |
| C6 | C5 | H8 | 122.0° | 120.0° |
| C5 | C6 | H9 | 119.3° | 120.0° |
| C23 | C24 | C19 | 117.2° | 120.2° |
| C24 | C23 | C22 | 124.2° | 120.2° |
| C24 | C23 | H4 | 117.9° | 119.9° |
| C23 | C24 | H5 | 121.4° | 119.9° |
| C24 | C19 | S2 | 131.7° | 130.6° |
| C24 | C19 | C20 | 120.6° | 119.8° |
| C19 | C24 | H5 | 121.4° | 119.9° |
| CL1 | C8 | C2 | 119.0° | 120.0° |
| C19 | S2 | C3 | 94.0° | 92.2° |
| S2 | C19 | C20 | 107.7° | 109.7° |
| S2 | C3 | C1 | 129.2° | 124.3° |
| S2 | C3 | C18 | 107.9° | 111.4° |
| C23 | C22 | C21 | 117.3° | 120.6° |
| C23 | C22 | H3 | 121.3° | 119.7° |
| C22 | C23 | H4 | 117.9° | 119.9° |
| C8 | C2 | C4 | 121.1° | 120.0° |
| C8 | C2 | C1 | 115.3° | 120.0° |
| C19 | C20 | C21 | 121.4° | 118.8° |
| C19 | C20 | C18 | 113.5° | 111.8° |
| C5 | C4 | C2 | 122.1° | 120.0° |
| C5 | C4 | H7 | 118.9° | 120.1° |
| C4 | C5 | H8 | 121.9° | 120.0° |
| C4 | C2 | C1 | 123.5° | 120.0° |
| C2 | C4 | H7 | 119.0° | 119.9° |
| C2 | C1 | C3 | 108.1° | 109.4° |
| C2 | C1 | N1 | 107.1° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C22 | C21 | C20 | 119.4° | 120.5° |
| C22 | C21 | H2 | 120.3° | 119.8° |
| C21 | C22 | H3 | 121.4° | 119.7° |
| C1 | C3 | C18 | 122.9° | 124.3° |
| C3 | C1 | N1 | 113.5° | 109.5° |
| C3 | C1 | H6 | 109.0° | 109.5° |
| C3 | C18 | C20 | 116.8° | 114.9° |
| C3 | C18 | H1 | 121.6° | 122.6° |
| C21 | C20 | C18 | 125.1° | 129.4° |
| C20 | C21 | H2 | 120.3° | 119.8° |
| C20 | C18 | H1 | 121.6° | 122.5° |
| C1 | N1 | S1 | 119.2° | 120.0° |
| N1 | C1 | H6 | 109.6° | 109.5° |
| C1 | N1 | H11 | 107.0° | 120.0° |
| C17 | C16 | O4 | 116.6° | 110.8° |
| C16 | C17 | C15 | 112.6° | 112.3° |
| C17 | C16 | H13 | 107.7° | 109.2° |
| C17 | C16 | H14 | 107.7° | 109.2° |
| C16 | C17 | H15 | 108.7° | 108.9° |
| C16 | C17 | H16 | 108.7° | 108.9° |
| C16 | O4 | C13 | 111.5° | 115.9° |
| O4 | C16 | H13 | 107.7° | 109.2° |
| O4 | C16 | H14 | 107.7° | 109.3° |
| C17 | C15 | O3 | 116.0° | 110.8° |
| C15 | C17 | H15 | 108.7° | 109.0° |
| C15 | C17 | H16 | 108.7° | 108.9° |
| C17 | C15 | H17 | 107.8° | 109.2° |
| C17 | C15 | H18 | 107.8° | 109.2° |
| C15 | O3 | C14 | 114.4° | 115.9° |
| O3 | C15 | H17 | 107.8° | 109.2° |
| O3 | C15 | H18 | 107.8° | 109.2° |
| O4 | C13 | C10 | 113.0° | 120.4° |
| O4 | C13 | C14 | 126.3° | 119.6° |
| N1 | S1 | C9 | 107.0° | 107.2° |
| N1 | S1 | O2 | 108.2° | 106.4° |
| N1 | S1 | O1 | 101.9° | 106.4° |
| S1 | N1 | H11 | 107.0° | 120.0° |
| C10 | C13 | C14 | 120.7° | 120.0° |
| C13 | C10 | C9 | 119.9° | 119.7° |
| C13 | C10 | H12 | 120.1° | 120.1° |
| C13 | C14 | O3 | 125.3° | 119.6° |
| C13 | C14 | C11 | 120.9° | 120.1° |
| C10 | C9 | S1 | 118.4° | 119.9° |
| C10 | C9 | C12 | 119.5° | 120.2° |
| C9 | C10 | H12 | 120.0° | 120.1° |
| O3 | C14 | C11 | 113.9° | 120.3° |
| C14 | C11 | C12 | 118.3° | 119.7° |
| C14 | C11 | H19 | 120.8° | 120.1° |
| S1 | C9 | C12 | 122.1° | 119.9° |
| C9 | S1 | O2 | 111.3° | 106.4° |
| C9 | S1 | O1 | 113.0° | 106.4° |
| C9 | C12 | C11 | 120.7° | 120.2° |
| C9 | C12 | H20 | 119.7° | 119.9° |
| O2 | S1 | O1 | 114.6° | 123.1° |
| C12 | C11 | H19 | 120.9° | 120.2° |
| C11 | C12 | H20 | 119.6° | 119.9° |
| H13 | C16 | H14 | 109.5° | 109.2° |
| H15 | C17 | H16 | 109.5° | 108.8° |
| H17 | C15 | H18 | 109.5° | 109.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | C8 | H10 | 180.0° | 179.7° |
| C7 | C6 | C5 | H9 | 180.0° | 179.9° |
| C6 | C7 | C8 | CL1 | 179.0° | 180.0° |
| C6 | C7 | C8 | C2 | 1.4° | 0.6° |
| C7 | C6 | C5 | C4 | 0.6° | 0.0° |
| C7 | C6 | C5 | H8 | 179.4° | 180.0° |
| C8 | C7 | C6 | C5 | 0.1° | 0.3° |
| C7 | C8 | CL1 | C2 | 179.6° | 179.4° |
| C7 | C8 | C2 | C4 | 2.0° | 0.7° |
| C7 | C8 | C2 | C1 | 179.0° | 179.7° |
| C8 | C7 | C6 | H9 | 179.9° | 179.8° |
| C6 | C5 | C4 | H8 | 180.0° | 180.0° |
| C6 | C5 | C4 | C2 | 0.1° | 0.0° |
| C6 | C5 | C4 | H7 | 180.0° | 179.9° |
| C5 | C6 | C7 | H10 | 179.8° | 180.0° |
| C23 | C24 | C19 | H5 | 180.0° | 179.9° |
| C23 | C24 | C19 | S2 | 179.9° | 180.0° |
| C24 | C23 | C22 | H4 | 180.0° | 180.0° |
| C23 | C24 | C19 | C20 | 0.2° | 0.1° |
| C24 | C23 | C22 | C21 | 0.6° | 0.0° |
| C24 | C23 | C22 | H3 | 179.4° | 180.0° |
| C24 | C19 | S2 | C20 | 180.0° | 179.9° |
| C24 | C19 | S2 | C3 | 179.2° | 179.8° |
| C19 | C24 | C23 | C22 | 0.7° | 0.0° |
| C24 | C19 | C20 | C21 | 0.5° | 0.0° |
| C24 | C19 | C20 | C18 | 178.0° | 180.0° |
| C19 | C24 | C23 | H4 | 179.3° | 179.9° |
| CL1 | C8 | C2 | C4 | 178.4° | 180.0° |
| CL1 | C8 | C2 | C1 | 0.6° | 0.4° |
| CL1 | C8 | C7 | H10 | 1.0° | 0.3° |
| C19 | S2 | C3 | C1 | 177.3° | 180.0° |
| C19 | S2 | C3 | C18 | 0.6° | 0.3° |
| S2 | C19 | C20 | C21 | 179.4° | 180.0° |
| S2 | C19 | C20 | C18 | 2.0° | 0.0° |
| S2 | C19 | C24 | H5 | 0.2° | 0.1° |
| C3 | S2 | C19 | C20 | 0.8° | 0.2° |
| S2 | C3 | C1 | C2 | 69.7° | 80.0° |
| S2 | C3 | C1 | C18 | 177.5° | 179.7° |
| S2 | C3 | C18 | C20 | 1.9° | 0.4° |
| S2 | C3 | C1 | N1 | 171.7° | 40.0° |
| S2 | C3 | C18 | H1 | 178.1° | 179.9° |
| S2 | C3 | C1 | H6 | 49.3° | 160.0° |
| C23 | C22 | C21 | H3 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 0.2° | 0.0° |
| C23 | C22 | C21 | H2 | 179.8° | 179.9° |
| C22 | C23 | C24 | H5 | 179.2° | 180.0° |
| C8 | C2 | C4 | C5 | 1.4° | 0.4° |
| C8 | C2 | C4 | C1 | 178.8° | 179.6° |
| C8 | C2 | C1 | C3 | 90.2° | 80.4° |
| C8 | C2 | C1 | N1 | 147.3° | 159.7° |
| C8 | C2 | C1 | H6 | 28.5° | 39.7° |
| C8 | C2 | C4 | H7 | 178.6° | 179.7° |
| C2 | C8 | C7 | H10 | 178.5° | 179.7° |
| C19 | C20 | C21 | C22 | 0.7° | 0.0° |
| C19 | C20 | C18 | C3 | 2.6° | 0.2° |
| C19 | C20 | C21 | C18 | 177.2° | 180.0° |
| C19 | C20 | C18 | H1 | 177.4° | 180.0° |
| C19 | C20 | C21 | H2 | 179.3° | 180.0° |
| C20 | C19 | C24 | H5 | 179.8° | 180.0° |
| C5 | C4 | C2 | H7 | 180.0° | 179.9° |
| C5 | C4 | C2 | C1 | 179.7° | 180.0° |
| C4 | C5 | C6 | H9 | 179.4° | 179.9° |
| C4 | C2 | C1 | C3 | 90.9° | 100.0° |
| C4 | C2 | C1 | N1 | 31.7° | 19.9° |
| C4 | C2 | C1 | H6 | 150.4° | 139.9° |
| C2 | C4 | C5 | H8 | 179.9° | 180.0° |
| C2 | C1 | C3 | N1 | 118.6° | 120.0° |
| C2 | C1 | C3 | H6 | 119.0° | 120.0° |
| C2 | C1 | C3 | C18 | 112.8° | 99.7° |
| C2 | C1 | N1 | H6 | 118.7° | 120.0° |
| C2 | C1 | N1 | S1 | 153.2° | 95.0° |
| C1 | C2 | C4 | H7 | 0.2° | 0.1° |
| C2 | C1 | N1 | H11 | 31.9° | 85.0° |
| C22 | C21 | C20 | H2 | 180.0° | 180.0° |
| C22 | C21 | C20 | C18 | 177.9° | 180.0° |
| C21 | C22 | C23 | H4 | 179.4° | 180.0° |
| C1 | C3 | C18 | C20 | 176.1° | 179.9° |
| C3 | C1 | N1 | H6 | 122.1° | 120.0° |
| C3 | C1 | N1 | S1 | 87.6° | 145.0° |
| C1 | C3 | C18 | H1 | 3.9° | 0.2° |
| C3 | C1 | N1 | H11 | 151.1° | 35.0° |
| C3 | C18 | C20 | C21 | 180.0° | 179.7° |
| C3 | C18 | C20 | H1 | 180.0° | 179.8° |
| C18 | C3 | C1 | N1 | 5.8° | 140.4° |
| C18 | C3 | C1 | H6 | 128.2° | 20.4° |
| C21 | C20 | C18 | H1 | 0.0° | 0.0° |
| C20 | C21 | C22 | H3 | 179.9° | 180.0° |
| C18 | C20 | C21 | H2 | 2.1° | 0.0° |
| C1 | N1 | S1 | H11 | 121.4° | 180.0° |
| C1 | N1 | S1 | C9 | 64.0° | 65.0° |
| C1 | N1 | S1 | O2 | 56.0° | 48.6° |
| C1 | N1 | S1 | O1 | 177.3° | 178.6° |
| C17 | C16 | O4 | H13 | 121.0° | 120.3° |
| C17 | C16 | O4 | H14 | 121.0° | 120.4° |
| C16 | C17 | C15 | H15 | 120.5° | 120.8° |
| C16 | C17 | C15 | H16 | 120.5° | 120.7° |
| C16 | C17 | C15 | O3 | 62.1° | 64.9° |
| C17 | C16 | O4 | C13 | 78.3° | 84.4° |
| C17 | C16 | H13 | H14 | 116.7° | 119.3° |
| C16 | C17 | H15 | H16 | 118.6° | 118.6° |
| C16 | C17 | C15 | H17 | 58.9° | 174.8° |
| C16 | C17 | C15 | H18 | 177.0° | 55.5° |
| O4 | C16 | C17 | C15 | 66.8° | 64.9° |
| C16 | O4 | C13 | C10 | 121.2° | 111.8° |
| C16 | O4 | C13 | C14 | 59.9° | 68.3° |
| O4 | C16 | H13 | H14 | 116.8° | 119.4° |
| O4 | C16 | C17 | H15 | 172.7° | 56.0° |
| O4 | C16 | C17 | H16 | 53.7° | 174.5° |
| C17 | C15 | O3 | H17 | 120.9° | 120.3° |
| C17 | C15 | O3 | H18 | 120.9° | 120.4° |
| C17 | C15 | O3 | C14 | 72.3° | 84.5° |
| C15 | C17 | C16 | H13 | 172.1° | 174.8° |
| C15 | C17 | C16 | H14 | 54.2° | 55.6° |
| C15 | C17 | H15 | H16 | 118.6° | 118.6° |
| C17 | C15 | H17 | H18 | 117.0° | 119.4° |
| C15 | O3 | C14 | C13 | 58.4° | 68.3° |
| C15 | O3 | C14 | C11 | 122.2° | 111.8° |
| O3 | C15 | C17 | H15 | 177.5° | 55.9° |
| O3 | C15 | C17 | H16 | 58.4° | 174.4° |
| O3 | C15 | H17 | H18 | 117.0° | 119.4° |
| O4 | C13 | C10 | C14 | 179.0° | 179.9° |
| O4 | C13 | C10 | C9 | 179.5° | 179.9° |
| O4 | C13 | C14 | O3 | 0.2° | 0.0° |
| O4 | C13 | C14 | C11 | 179.2° | 179.9° |
| O4 | C13 | C10 | H12 | 0.5° | 0.1° |
| C13 | O4 | C16 | H13 | 160.6° | 155.3° |
| C13 | O4 | C16 | H14 | 42.7° | 36.0° |
| N1 | S1 | C9 | C10 | 90.8° | 89.7° |
| N1 | S1 | C9 | O2 | 118.0° | 113.6° |
| N1 | S1 | C9 | O1 | 111.4° | 113.6° |
| N1 | S1 | C9 | C12 | 86.0° | 90.0° |
| N1 | S1 | O2 | O1 | 113.0° | 122.9° |
| S1 | N1 | C1 | H6 | 34.5° | 25.0° |
| C13 | C10 | C9 | H12 | 180.0° | 180.0° |
| C10 | C13 | C14 | O3 | 179.0° | 180.0° |
| C10 | C13 | C14 | C11 | 0.4° | 0.1° |
| C13 | C10 | C9 | S1 | 177.0° | 180.0° |
| C13 | C10 | C9 | C12 | 0.1° | 0.3° |
| C14 | C13 | C10 | C9 | 0.5° | 0.0° |
| C13 | C14 | O3 | C11 | 179.4° | 179.9° |
| C13 | C14 | C11 | C12 | 0.4° | 0.3° |
| C14 | C13 | C10 | H12 | 179.5° | 179.9° |
| C13 | C14 | C11 | H19 | 179.6° | 180.0° |
| C10 | C9 | S1 | C12 | 176.8° | 179.7° |
| C10 | C9 | S1 | O2 | 27.2° | 23.8° |
| C10 | C9 | S1 | O1 | 157.9° | 156.7° |
| C10 | C9 | C12 | C11 | 0.9° | 0.5° |
| C10 | C9 | C12 | H20 | 179.1° | 179.8° |
| O3 | C14 | C11 | C12 | 179.9° | 179.8° |
| C14 | O3 | C15 | H17 | 48.7° | 155.2° |
| C14 | O3 | C15 | H18 | 166.8° | 35.9° |
| O3 | C14 | C11 | H19 | 0.1° | 0.1° |
| C14 | C11 | C12 | C9 | 1.0° | 0.5° |
| C14 | C11 | C12 | H19 | 180.0° | 179.7° |
| C14 | C11 | C12 | H20 | 179.0° | 179.8° |
| C9 | S1 | O2 | O1 | 129.8° | 123.0° |
| S1 | C9 | C12 | C11 | 177.6° | 179.8° |
| C9 | S1 | N1 | H11 | 174.7° | 115.0° |
| S1 | C9 | C10 | H12 | 3.0° | 0.0° |
| S1 | C9 | C12 | H20 | 2.4° | 0.1° |
| C12 | C9 | S1 | O2 | 156.0° | 156.5° |
| C12 | C9 | S1 | O1 | 25.4° | 23.6° |
| C9 | C12 | C11 | H20 | 180.0° | 179.7° |
| C12 | C9 | C10 | H12 | 179.9° | 179.7° |
| C9 | C12 | C11 | H19 | 179.0° | 179.7° |
| O2 | S1 | N1 | H11 | 65.3° | 131.4° |
| O1 | S1 | N1 | H11 | 55.9° | 1.4° |
| H2 | C21 | C22 | H3 | 0.1° | 0.0° |
| H3 | C22 | C23 | H4 | 0.6° | 0.0° |
| H4 | C23 | C24 | H5 | 0.8° | 0.0° |
| H6 | C1 | N1 | H11 | 86.9° | 155.0° |
| H7 | C4 | C5 | H8 | 0.0° | 0.1° |
| H8 | C5 | C6 | H9 | 0.6° | 0.1° |
| H9 | C6 | C7 | H10 | 0.1° | 0.1° |
| H13 | C16 | C17 | H15 | 51.7° | 64.3° |
| H13 | C16 | C17 | H16 | 67.4° | 54.2° |
| H14 | C16 | C17 | H15 | 66.3° | 176.4° |
| H14 | C16 | C17 | H16 | 174.7° | 65.1° |
| H15 | C17 | C15 | H17 | 61.6° | 64.4° |
| H15 | C17 | C15 | H18 | 56.5° | 176.3° |
| H16 | C17 | C15 | H17 | 179.3° | 54.1° |
| H16 | C17 | C15 | H18 | 62.6° | 65.2° |
| H19 | C11 | C12 | H20 | 1.0° | 0.0° |
