49C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| CL | C23 | sing | 1.74Å | 1.75Å | |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| O15 | C14 | sing | 1.35Å | 1.34Å | |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | S17 | sing | 1.76Å | 1.76Å | |
| S17 | C16 | sing | 1.76Å | 1.74Å | |
| C14 | C16 | doub | 1.35Å | 1.36Å | |
| C14 | C13 | sing | 1.51Å | 1.49Å | |
| C16 | C2 | sing | 1.47Å | 1.46Å | |
| C13 | C4 | sing | 1.52Å | 1.52Å | |
| C2 | O1 | doub | 1.22Å | 1.22Å | |
| C2 | O3 | sing | 1.36Å | 1.35Å | |
| C8 | C4 | sing | 1.54Å | 1.54Å | |
| C8 | C7 | sing | 1.54Å | 1.55Å | |
| C4 | O3 | sing | 1.43Å | 1.44Å | |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C7 | C6 | sing | 1.51Å | 1.52Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| O15 | H11 | sing | 0.97Å | 0.95Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C22 | C23 | 120.5° | 120.1° |
| C22 | C21 | C20 | 120.3° | 120.2° |
| C22 | C21 | H14 | 119.9° | 120.0° |
| C21 | C22 | H15 | 119.8° | 120.0° |
| C22 | C23 | CL | 120.3° | 120.0° |
| C22 | C23 | C18 | 118.9° | 119.9° |
| C23 | C22 | H15 | 119.7° | 120.0° |
| CL | C23 | C18 | 120.8° | 120.1° |
| C21 | C20 | C19 | 119.8° | 120.1° |
| C21 | C20 | H13 | 120.1° | 120.0° |
| C20 | C21 | H14 | 119.8° | 119.8° |
| C23 | C18 | C19 | 120.2° | 119.8° |
| C23 | C18 | S17 | 119.9° | 120.1° |
| O15 | C14 | C16 | 121.5° | 119.4° |
| O15 | C14 | C13 | 116.8° | 119.4° |
| C14 | O15 | H11 | 109.5° | 114.0° |
| C20 | C19 | C18 | 120.3° | 119.9° |
| C20 | C19 | H12 | 119.8° | 120.1° |
| C19 | C20 | H13 | 120.1° | 119.9° |
| C19 | C18 | S17 | 120.0° | 120.1° |
| C18 | C19 | H12 | 119.9° | 120.0° |
| C18 | S17 | C16 | 106.2° | 103.0° |
| S17 | C16 | C14 | 120.9° | 120.1° |
| S17 | C16 | C2 | 117.5° | 120.1° |
| C16 | C14 | C13 | 121.7° | 121.2° |
| C14 | C16 | C2 | 121.6° | 119.8° |
| C14 | C13 | C4 | 108.9° | 110.3° |
| C14 | C13 | H9 | 109.6° | 109.3° |
| C14 | C13 | H10 | 109.6° | 109.3° |
| C16 | C2 | O1 | 122.5° | 121.1° |
| C16 | C2 | O3 | 117.0° | 117.6° |
| C13 | C4 | C8 | 106.8° | 110.2° |
| C13 | C4 | O3 | 113.4° | 110.2° |
| C13 | C4 | C5 | 109.7° | 110.6° |
| C4 | C13 | H9 | 109.6° | 109.3° |
| C4 | C13 | H10 | 109.6° | 109.4° |
| O1 | C2 | O3 | 120.5° | 121.3° |
| C2 | O3 | C4 | 118.8° | 114.5° |
| C4 | C8 | C7 | 101.4° | 102.4° |
| C8 | C4 | O3 | 114.1° | 109.9° |
| C8 | C4 | C5 | 106.4° | 105.6° |
| C4 | C8 | H4 | 111.5° | 110.9° |
| C4 | C8 | H5 | 111.5° | 110.8° |
| C8 | C7 | C6 | 104.9° | 105.2° |
| C8 | C7 | H2 | 110.6° | 110.4° |
| C8 | C7 | H3 | 110.6° | 110.4° |
| C7 | C8 | H4 | 111.5° | 110.8° |
| C7 | C8 | H5 | 111.5° | 110.8° |
| O3 | C4 | C5 | 106.2° | 110.3° |
| C4 | C5 | C6 | 108.7° | 109.6° |
| C4 | C5 | C12 | 130.1° | 130.6° |
| C7 | C6 | C5 | 110.0° | 109.8° |
| C7 | C6 | C9 | 131.6° | 130.4° |
| C6 | C7 | H2 | 110.6° | 110.3° |
| C6 | C7 | H3 | 110.6° | 110.3° |
| C6 | C5 | C12 | 121.1° | 119.8° |
| C5 | C6 | C9 | 118.3° | 119.9° |
| C5 | C12 | C11 | 120.8° | 120.3° |
| C5 | C12 | H8 | 119.6° | 119.9° |
| C6 | C9 | C10 | 120.0° | 120.3° |
| C6 | C9 | H6 | 120.0° | 119.9° |
| C12 | C11 | C10 | 117.8° | 119.9° |
| C12 | C11 | H1 | 121.1° | 120.0° |
| C11 | C12 | H8 | 119.6° | 119.8° |
| C9 | C10 | C11 | 121.9° | 119.9° |
| C10 | C9 | H6 | 120.0° | 119.8° |
| C9 | C10 | H7 | 119.0° | 120.1° |
| C10 | C11 | H1 | 121.1° | 120.1° |
| C11 | C10 | H7 | 119.1° | 120.0° |
| H2 | C7 | H3 | 109.5° | 110.2° |
| H4 | C8 | H5 | 109.4° | 110.9° |
| H9 | C13 | H10 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C22 | C23 | H15 | 180.0° | 179.7° |
| C21 | C22 | C23 | CL | 179.8° | 180.0° |
| C22 | C21 | C20 | H14 | 180.0° | 179.9° |
| C21 | C22 | C23 | C18 | 0.3° | 0.7° |
| C22 | C21 | C20 | C19 | 0.2° | 0.1° |
| C22 | C21 | C20 | H13 | 179.8° | 180.0° |
| C22 | C23 | CL | C18 | 179.9° | 179.4° |
| C23 | C22 | C21 | C20 | 0.1° | 0.4° |
| C22 | C23 | C18 | C19 | 0.4° | 0.6° |
| C22 | C23 | C18 | S17 | 179.5° | 179.7° |
| C23 | C22 | C21 | H14 | 180.0° | 179.7° |
| CL | C23 | C18 | C19 | 179.7° | 180.0° |
| CL | C23 | C18 | S17 | 0.3° | 0.3° |
| CL | C23 | C22 | H15 | 0.2° | 0.3° |
| C21 | C20 | C19 | H13 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.1° | 0.0° |
| C21 | C20 | C19 | H12 | 179.9° | 180.0° |
| C20 | C21 | C22 | H15 | 180.0° | 180.0° |
| C23 | C18 | C19 | C20 | 0.2° | 0.3° |
| C23 | C18 | C19 | S17 | 180.0° | 179.7° |
| C23 | C18 | S17 | C16 | 165.4° | 173.9° |
| C23 | C18 | C19 | H12 | 179.8° | 179.7° |
| C18 | C23 | C22 | H15 | 179.7° | 179.7° |
| O15 | C14 | C16 | S17 | 0.8° | 0.7° |
| O15 | C14 | C16 | C13 | 179.0° | 180.0° |
| O15 | C14 | C16 | C2 | 179.6° | 179.3° |
| O15 | C14 | C13 | C4 | 157.5° | 160.0° |
| O15 | C14 | C13 | H9 | 82.6° | 39.8° |
| O15 | C14 | C13 | H10 | 37.6° | 79.7° |
| C20 | C19 | C18 | H12 | 180.0° | 180.0° |
| C20 | C19 | C18 | S17 | 179.8° | 180.0° |
| C19 | C20 | C21 | H14 | 179.8° | 180.0° |
| C19 | C18 | S17 | C16 | 14.5° | 5.8° |
| C18 | C19 | C20 | H13 | 179.9° | 180.0° |
| C18 | S17 | C16 | C14 | 83.2° | 115.1° |
| C18 | S17 | C16 | C2 | 96.4° | 64.9° |
| S17 | C18 | C19 | H12 | 0.2° | 0.0° |
| S17 | C16 | C14 | C2 | 179.6° | 180.0° |
| S17 | C16 | C14 | C13 | 179.8° | 179.3° |
| S17 | C16 | C2 | O1 | 0.2° | 9.9° |
| S17 | C16 | C2 | O3 | 179.0° | 170.1° |
| C16 | C14 | C13 | C4 | 23.5° | 20.0° |
| C14 | C16 | C2 | O1 | 179.8° | 170.0° |
| C14 | C16 | C2 | O3 | 0.6° | 10.0° |
| C16 | C14 | C13 | H9 | 96.5° | 140.2° |
| C16 | C14 | C13 | H10 | 143.4° | 100.3° |
| C16 | C14 | O15 | H11 | 180.0° | 5.0° |
| C13 | C14 | C16 | C2 | 0.6° | 0.7° |
| C14 | C13 | C4 | H9 | 119.9° | 120.2° |
| C14 | C13 | C4 | H10 | 119.9° | 120.3° |
| C14 | C13 | C4 | C8 | 80.8° | 73.7° |
| C14 | C13 | C4 | O3 | 45.7° | 47.7° |
| C14 | C13 | C4 | C5 | 164.3° | 169.9° |
| C14 | C13 | H9 | H10 | 120.3° | 119.6° |
| C13 | C14 | O15 | H11 | 0.9° | 174.9° |
| C16 | C2 | O1 | O3 | 179.1° | 180.0° |
| C16 | C2 | O3 | C4 | 24.4° | 40.7° |
| C13 | C4 | O3 | C2 | 49.2° | 60.2° |
| C13 | C4 | C8 | O3 | 126.1° | 121.6° |
| C13 | C4 | C8 | C5 | 117.2° | 119.4° |
| C13 | C4 | C8 | C7 | 89.5° | 93.6° |
| C13 | C4 | O3 | C5 | 120.5° | 122.4° |
| C13 | C4 | C5 | C6 | 97.5° | 102.4° |
| C13 | C4 | C5 | C12 | 82.7° | 77.6° |
| C13 | C4 | C8 | H4 | 29.2° | 24.7° |
| C13 | C4 | C8 | H5 | 151.8° | 148.2° |
| C4 | C13 | H9 | H10 | 120.2° | 119.6° |
| O1 | C2 | O3 | C4 | 154.8° | 139.2° |
| C2 | O3 | C4 | C8 | 73.4° | 61.4° |
| C2 | O3 | C4 | C5 | 169.7° | 177.4° |
| C4 | C8 | C7 | H4 | 118.7° | 118.2° |
| C4 | C8 | C7 | H5 | 118.7° | 118.2° |
| C8 | C4 | O3 | C5 | 116.9° | 116.0° |
| C4 | C8 | C7 | C6 | 27.5° | 25.9° |
| C8 | C4 | C5 | C6 | 17.7° | 16.8° |
| C8 | C4 | C5 | C12 | 162.1° | 163.2° |
| C4 | C8 | C7 | H2 | 91.8° | 144.9° |
| C4 | C8 | C7 | H3 | 146.8° | 93.0° |
| C4 | C8 | H4 | H5 | 123.7° | 123.6° |
| C8 | C4 | C13 | H9 | 159.3° | 46.5° |
| C8 | C4 | C13 | H10 | 39.2° | 166.0° |
| C7 | C8 | C4 | O3 | 144.4° | 144.8° |
| C7 | C8 | C4 | C5 | 27.6° | 25.9° |
| C8 | C7 | C6 | H2 | 119.3° | 119.0° |
| C8 | C7 | C6 | H3 | 119.3° | 119.0° |
| C8 | C7 | C6 | C5 | 18.5° | 17.0° |
| C8 | C7 | C6 | C9 | 162.3° | 163.1° |
| C8 | C7 | H2 | H3 | 122.1° | 122.2° |
| C7 | C8 | H4 | H5 | 123.8° | 123.5° |
| O3 | C4 | C5 | C6 | 139.6° | 135.4° |
| O3 | C4 | C5 | C12 | 40.2° | 44.6° |
| O3 | C4 | C8 | H4 | 96.9° | 96.9° |
| O3 | C4 | C8 | H5 | 25.6° | 26.6° |
| O3 | C4 | C13 | H9 | 74.2° | 167.9° |
| O3 | C4 | C13 | H10 | 165.7° | 72.6° |
| C4 | C5 | C6 | C7 | 0.6° | 0.2° |
| C4 | C5 | C6 | C12 | 179.8° | 180.0° |
| C4 | C5 | C6 | C9 | 179.9° | 179.9° |
| C4 | C5 | C12 | C11 | 179.8° | 180.0° |
| C5 | C4 | C8 | H4 | 146.4° | 144.1° |
| C5 | C4 | C8 | H5 | 91.1° | 92.3° |
| C4 | C5 | C12 | H8 | 0.2° | 0.1° |
| C5 | C4 | C13 | H9 | 44.3° | 69.9° |
| C5 | C4 | C13 | H10 | 75.8° | 49.7° |
| C7 | C6 | C5 | C9 | 179.3° | 179.9° |
| C7 | C6 | C5 | C12 | 179.6° | 179.8° |
| C7 | C6 | C9 | C10 | 179.4° | 179.8° |
| C6 | C7 | H2 | H3 | 122.1° | 122.0° |
| C6 | C7 | C8 | H4 | 146.2° | 144.1° |
| C6 | C7 | C8 | H5 | 91.2° | 92.3° |
| C7 | C6 | C9 | H6 | 0.6° | 0.2° |
| C6 | C5 | C12 | C11 | 0.4° | 0.0° |
| C5 | C6 | C9 | C10 | 0.3° | 0.1° |
| C5 | C6 | C7 | H2 | 100.8° | 136.0° |
| C5 | C6 | C7 | H3 | 137.7° | 102.0° |
| C5 | C6 | C9 | H6 | 179.7° | 179.9° |
| C6 | C5 | C12 | H8 | 179.6° | 179.9° |
| C12 | C5 | C6 | C9 | 0.3° | 0.1° |
| C5 | C12 | C11 | H8 | 180.0° | 180.0° |
| C5 | C12 | C11 | C10 | 0.5° | 0.1° |
| C5 | C12 | C11 | H1 | 179.5° | 179.9° |
| C6 | C9 | C10 | H6 | 180.0° | 180.0° |
| C6 | C9 | C10 | C11 | 0.5° | 0.0° |
| C9 | C6 | C7 | H2 | 78.4° | 44.1° |
| C9 | C6 | C7 | H3 | 43.1° | 77.9° |
| C6 | C9 | C10 | H7 | 179.5° | 180.0° |
| C12 | C11 | C10 | C9 | 0.6° | 0.1° |
| C12 | C11 | C10 | H1 | 180.0° | 180.0° |
| C12 | C11 | C10 | H7 | 179.4° | 179.9° |
| C9 | C10 | C11 | H7 | 180.0° | 180.0° |
| C9 | C10 | C11 | H1 | 179.4° | 179.9° |
| C11 | C10 | C9 | H6 | 179.5° | 180.0° |
| C10 | C11 | C12 | H8 | 179.5° | 180.0° |
| H1 | C11 | C10 | H7 | 0.6° | 0.1° |
| H1 | C11 | C12 | H8 | 0.5° | 0.0° |
| H2 | C7 | C8 | H4 | 26.9° | 96.9° |
| H2 | C7 | C8 | H5 | 149.5° | 26.6° |
| H3 | C7 | C8 | H4 | 94.5° | 25.2° |
| H3 | C7 | C8 | H5 | 28.1° | 148.7° |
| H6 | C9 | C10 | H7 | 0.5° | 0.0° |
| H12 | C19 | C20 | H13 | 0.1° | 0.0° |
| H13 | C20 | C21 | H14 | 0.2° | 0.0° |
| H14 | C21 | C22 | H15 | 0.0° | 0.0° |
