W8H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | C9 | doub | 1.21Å | 1.27Å | |
| O13 | C9 | sing | 1.34Å | 1.24Å | |
| C9 | C5 | sing | 1.51Å | 1.49Å | |
| C8 | C5 | sing | 1.53Å | 1.49Å | |
| C8 | C11 | sing | 1.53Å | 1.51Å | |
| C5 | S2 | sing | 1.81Å | 1.78Å | |
| C11 | C15 | sing | 1.53Å | 1.49Å | |
| C3 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| S2 | C1 | sing | 1.76Å | 1.77Å | |
| C1 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C14 | sing | 1.51Å | 1.50Å | |
| C10 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.53Å | 1.50Å | |
| C4 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | S17 | sing | 1.81Å | 1.77Å | |
| C20 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| S17 | C18 | sing | 1.76Å | 1.75Å | |
| C18 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C23 | CL24 | sing | 1.74Å | 1.74Å | |
| C23 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C4 | H12 | sing | 1.08Å | 1.08Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.08Å | 1.08Å | |
| C7 | H15 | sing | 1.08Å | 1.08Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| O13 | H18 | sing | 0.97Å | 0.95Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | C9 | O13 | 122.6° | 120.0° |
| O12 | C9 | C5 | 118.1° | 120.0° |
| O13 | C9 | C5 | 119.3° | 120.0° |
| C9 | O13 | H18 | 109.5° | 117.0° |
| C9 | C5 | C8 | 108.8° | 109.4° |
| C9 | C5 | S2 | 111.0° | 109.5° |
| C9 | C5 | H13 | 108.5° | 109.5° |
| C5 | C8 | C11 | 112.7° | 109.5° |
| C8 | C5 | S2 | 114.4° | 109.5° |
| C8 | C5 | H13 | 108.5° | 109.5° |
| C5 | C8 | H16 | 108.7° | 109.5° |
| C5 | C8 | H17 | 108.6° | 109.5° |
| C8 | C11 | C15 | 111.2° | 109.5° |
| C8 | C11 | H1 | 109.1° | 109.5° |
| C8 | C11 | H2 | 109.0° | 109.5° |
| C11 | C8 | H16 | 108.6° | 109.5° |
| C11 | C8 | H17 | 108.7° | 109.5° |
| C5 | S2 | C1 | 105.2° | 103.0° |
| S2 | C5 | H13 | 105.4° | 109.5° |
| C11 | C15 | C16 | 109.2° | 109.5° |
| C15 | C11 | H1 | 109.0° | 109.5° |
| C15 | C11 | H2 | 109.0° | 109.5° |
| C11 | C15 | H3 | 109.5° | 109.4° |
| C11 | C15 | H4 | 109.5° | 109.4° |
| C6 | C3 | C1 | 120.2° | 119.9° |
| C3 | C6 | C10 | 121.4° | 120.1° |
| C6 | C3 | H11 | 119.9° | 120.0° |
| C3 | C6 | H14 | 119.3° | 120.0° |
| C3 | C1 | S2 | 122.5° | 120.1° |
| C3 | C1 | C4 | 118.2° | 119.9° |
| C1 | C3 | H11 | 119.9° | 120.0° |
| C6 | C10 | C14 | 121.0° | 119.9° |
| C6 | C10 | C7 | 118.2° | 120.2° |
| C10 | C6 | H14 | 119.3° | 119.9° |
| S2 | C1 | C4 | 119.4° | 120.0° |
| C1 | C4 | C7 | 122.4° | 119.9° |
| C1 | C4 | H12 | 118.8° | 120.1° |
| C14 | C10 | C7 | 120.8° | 119.9° |
| C10 | C14 | H19 | 109.5° | 109.5° |
| C10 | C14 | H20 | 109.5° | 109.5° |
| C10 | C14 | H21 | 109.5° | 109.5° |
| C10 | C7 | C4 | 119.7° | 120.1° |
| C10 | C7 | H15 | 120.1° | 120.0° |
| C15 | C16 | S17 | 110.3° | 109.4° |
| C16 | C15 | H3 | 109.6° | 109.5° |
| C16 | C15 | H4 | 109.5° | 109.5° |
| C15 | C16 | H5 | 109.2° | 109.5° |
| C15 | C16 | H6 | 109.3° | 109.5° |
| C7 | C4 | H12 | 118.8° | 120.1° |
| C4 | C7 | H15 | 120.2° | 119.9° |
| C16 | S17 | C18 | 110.8° | 103.0° |
| S17 | C16 | H5 | 109.3° | 109.5° |
| S17 | C16 | H6 | 109.3° | 109.5° |
| C22 | C20 | C18 | 120.4° | 119.9° |
| C20 | C22 | C23 | 119.6° | 120.1° |
| C22 | C20 | H8 | 119.8° | 120.1° |
| C20 | C22 | H10 | 120.2° | 120.0° |
| C20 | C18 | S17 | 121.2° | 120.0° |
| C20 | C18 | C19 | 119.6° | 119.9° |
| C18 | C20 | H8 | 119.8° | 120.0° |
| C22 | C23 | CL24 | 122.4° | 120.0° |
| C22 | C23 | C21 | 120.0° | 120.1° |
| C23 | C22 | H10 | 120.2° | 119.9° |
| S17 | C18 | C19 | 119.2° | 120.1° |
| C18 | C19 | C21 | 120.1° | 120.0° |
| C18 | C19 | H7 | 120.0° | 120.1° |
| CL24 | C23 | C21 | 117.6° | 119.9° |
| C23 | C21 | C19 | 120.5° | 120.0° |
| C23 | C21 | H9 | 119.7° | 120.0° |
| C21 | C19 | H7 | 119.9° | 120.0° |
| C19 | C21 | H9 | 119.8° | 120.0° |
| H1 | C11 | H2 | 109.5° | 109.5° |
| H3 | C15 | H4 | 109.4° | 109.5° |
| H5 | C16 | H6 | 109.5° | 109.5° |
| H16 | C8 | H17 | 109.5° | 109.4° |
| H19 | C14 | H20 | 109.5° | 109.5° |
| H19 | C14 | H21 | 109.4° | 109.5° |
| H20 | C14 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | C9 | O13 | C5 | 178.6° | 179.9° |
| O12 | C9 | C5 | C8 | 84.3° | 124.0° |
| O12 | C9 | C5 | S2 | 149.0° | 115.9° |
| O12 | C9 | C5 | H13 | 33.6° | 4.1° |
| O12 | C9 | O13 | H18 | 0.0° | 0.1° |
| O13 | C9 | C5 | C8 | 97.1° | 56.1° |
| O13 | C9 | C5 | S2 | 29.7° | 64.0° |
| O13 | C9 | C5 | H13 | 145.1° | 176.0° |
| C9 | C5 | C8 | S2 | 124.8° | 120.0° |
| C9 | C5 | C8 | H13 | 117.9° | 120.0° |
| C9 | C5 | C8 | C11 | 144.3° | 175.0° |
| C9 | C5 | S2 | H13 | 117.3° | 120.0° |
| C9 | C5 | S2 | C1 | 72.2° | 69.0° |
| C9 | C5 | C8 | H16 | 95.2° | 55.0° |
| C9 | C5 | C8 | H17 | 23.8° | 65.0° |
| C5 | C9 | O13 | H18 | 178.6° | 180.0° |
| C5 | C8 | C11 | H16 | 120.5° | 120.0° |
| C5 | C8 | C11 | H17 | 120.5° | 120.0° |
| C8 | C5 | S2 | H13 | 119.1° | 120.0° |
| C5 | C8 | C11 | C15 | 85.5° | 180.0° |
| C8 | C5 | S2 | C1 | 164.2° | 171.0° |
| C5 | C8 | C11 | H1 | 154.3° | 60.0° |
| C5 | C8 | C11 | H2 | 34.8° | 60.0° |
| C5 | C8 | H16 | H17 | 118.5° | 120.0° |
| C11 | C8 | C5 | S2 | 90.9° | 65.0° |
| C8 | C11 | C15 | H1 | 120.3° | 120.0° |
| C8 | C11 | C15 | H2 | 120.3° | 120.0° |
| C8 | C11 | C15 | C16 | 170.7° | 180.0° |
| C8 | C11 | H1 | H2 | 119.2° | 120.0° |
| C8 | C11 | C15 | H3 | 50.7° | 60.0° |
| C8 | C11 | C15 | H4 | 69.3° | 60.0° |
| C11 | C8 | C5 | H13 | 26.4° | 55.0° |
| C11 | C8 | H16 | H17 | 118.5° | 120.0° |
| C5 | S2 | C1 | C3 | 14.2° | 6.7° |
| C5 | S2 | C1 | C4 | 166.6° | 173.6° |
| S2 | C5 | C8 | H16 | 29.5° | 175.0° |
| S2 | C5 | C8 | H17 | 148.6° | 55.0° |
| C11 | C15 | C16 | H3 | 120.0° | 120.0° |
| C11 | C15 | C16 | H4 | 120.0° | 120.0° |
| C11 | C15 | C16 | S17 | 161.9° | 180.0° |
| C15 | C11 | H1 | H2 | 119.2° | 120.0° |
| C11 | C15 | H3 | H4 | 120.1° | 119.9° |
| C11 | C15 | C16 | H5 | 78.0° | 60.0° |
| C11 | C15 | C16 | H6 | 41.8° | 60.0° |
| C15 | C11 | C8 | H16 | 35.0° | 60.0° |
| C15 | C11 | C8 | H17 | 154.1° | 60.0° |
| C6 | C3 | C1 | H11 | 180.0° | 179.9° |
| C3 | C6 | C10 | H14 | 180.0° | 179.9° |
| C6 | C3 | C1 | S2 | 178.6° | 179.9° |
| C6 | C3 | C1 | C4 | 0.6° | 0.2° |
| C3 | C6 | C10 | C14 | 179.6° | 180.0° |
| C3 | C6 | C10 | C7 | 0.0° | 0.3° |
| C1 | C3 | C6 | C10 | 0.7° | 0.1° |
| C3 | C1 | S2 | C4 | 179.2° | 179.8° |
| C3 | C1 | C4 | C7 | 0.0° | 0.2° |
| C3 | C1 | C4 | H12 | 180.0° | 180.0° |
| C1 | C3 | C6 | H14 | 179.4° | 180.0° |
| C6 | C10 | C14 | C7 | 179.6° | 179.7° |
| C6 | C10 | C7 | C4 | 0.6° | 0.2° |
| C10 | C6 | C3 | H11 | 179.4° | 180.0° |
| C6 | C10 | C7 | H15 | 179.4° | 179.7° |
| C6 | C10 | C14 | H19 | 89.8° | 89.7° |
| C6 | C10 | C14 | H20 | 150.2° | 30.3° |
| C6 | C10 | C14 | H21 | 30.2° | 150.3° |
| S2 | C1 | C4 | C7 | 179.3° | 180.0° |
| S2 | C1 | C3 | H11 | 1.4° | 0.0° |
| S2 | C1 | C4 | H12 | 0.7° | 0.2° |
| C1 | S2 | C5 | H13 | 45.1° | 51.0° |
| C1 | C4 | C7 | C10 | 0.7° | 0.1° |
| C1 | C4 | C7 | H12 | 180.0° | 179.7° |
| C4 | C1 | C3 | H11 | 179.4° | 179.7° |
| C1 | C4 | C7 | H15 | 179.4° | 180.0° |
| C14 | C10 | C7 | C4 | 179.7° | 179.9° |
| C14 | C10 | C6 | H14 | 0.4° | 0.1° |
| C14 | C10 | C7 | H15 | 0.2° | 0.0° |
| C10 | C14 | H19 | H20 | 120.0° | 120.0° |
| C10 | C14 | H19 | H21 | 120.0° | 120.0° |
| C10 | C14 | H20 | H21 | 120.0° | 120.0° |
| C10 | C7 | C4 | H15 | 180.0° | 179.9° |
| C10 | C7 | C4 | H12 | 179.3° | 179.8° |
| C7 | C10 | C6 | H14 | 180.0° | 179.8° |
| C7 | C10 | C14 | H19 | 89.8° | 90.0° |
| C7 | C10 | C14 | H20 | 30.2° | 150.0° |
| C7 | C10 | C14 | H21 | 150.2° | 30.0° |
| C15 | C16 | S17 | H5 | 120.1° | 120.0° |
| C15 | C16 | S17 | H6 | 120.1° | 120.0° |
| C15 | C16 | S17 | C18 | 63.0° | 180.0° |
| C16 | C15 | C11 | H1 | 69.1° | 60.0° |
| C16 | C15 | C11 | H2 | 50.4° | 60.0° |
| C16 | C15 | H3 | H4 | 120.1° | 120.1° |
| C15 | C16 | H5 | H6 | 119.6° | 120.0° |
| C16 | S17 | C18 | C20 | 25.6° | 0.3° |
| C16 | S17 | C18 | C19 | 153.6° | 180.0° |
| S17 | C16 | C15 | H3 | 41.9° | 60.1° |
| S17 | C16 | C15 | H4 | 78.1° | 60.0° |
| S17 | C16 | H5 | H6 | 119.6° | 120.0° |
| C22 | C20 | C18 | H8 | 180.0° | 180.0° |
| C20 | C22 | C23 | H10 | 180.0° | 180.0° |
| C22 | C20 | C18 | S17 | 179.8° | 179.7° |
| C22 | C20 | C18 | C19 | 0.7° | 0.0° |
| C20 | C22 | C23 | CL24 | 179.9° | 180.0° |
| C20 | C22 | C23 | C21 | 0.7° | 0.1° |
| C18 | C20 | C22 | C23 | 0.4° | 0.0° |
| C20 | C18 | S17 | C19 | 179.2° | 179.7° |
| C20 | C18 | C19 | C21 | 1.4° | 0.0° |
| C20 | C18 | C19 | H7 | 178.6° | 180.0° |
| C18 | C20 | C22 | H10 | 179.6° | 180.0° |
| C22 | C23 | CL24 | C21 | 179.4° | 179.9° |
| C22 | C23 | C21 | C19 | 0.0° | 0.1° |
| C23 | C22 | C20 | H8 | 179.6° | 180.0° |
| C22 | C23 | C21 | H9 | 180.0° | 180.0° |
| S17 | C18 | C19 | C21 | 179.4° | 179.7° |
| C18 | S17 | C16 | H5 | 176.9° | 60.0° |
| C18 | S17 | C16 | H6 | 57.1° | 60.0° |
| S17 | C18 | C19 | H7 | 0.6° | 0.3° |
| S17 | C18 | C20 | H8 | 0.2° | 0.3° |
| C18 | C19 | C21 | C23 | 1.1° | 0.0° |
| C18 | C19 | C21 | H7 | 180.0° | 180.0° |
| C19 | C18 | C20 | H8 | 179.3° | 180.0° |
| C18 | C19 | C21 | H9 | 178.9° | 180.0° |
| CL24 | C23 | C21 | C19 | 179.4° | 180.0° |
| CL24 | C23 | C21 | H9 | 0.6° | 0.1° |
| CL24 | C23 | C22 | H10 | 0.1° | 0.0° |
| C23 | C21 | C19 | H9 | 180.0° | 179.9° |
| C23 | C21 | C19 | H7 | 178.9° | 180.0° |
| C21 | C23 | C22 | H10 | 179.3° | 179.9° |
| H1 | C11 | C15 | H3 | 171.0° | 60.0° |
| H1 | C11 | C15 | H4 | 50.9° | 179.9° |
| H1 | C11 | C8 | H16 | 85.2° | 180.0° |
| H1 | C11 | C8 | H17 | 33.8° | 60.0° |
| H2 | C11 | C15 | H3 | 69.6° | 180.0° |
| H2 | C11 | C15 | H4 | 170.4° | 60.0° |
| H2 | C11 | C8 | H16 | 155.3° | 60.0° |
| H2 | C11 | C8 | H17 | 85.7° | 180.0° |
| H3 | C15 | C16 | H5 | 162.1° | 180.0° |
| H3 | C15 | C16 | H6 | 78.2° | 60.0° |
| H4 | C15 | C16 | H5 | 42.0° | 60.0° |
| H4 | C15 | C16 | H6 | 161.8° | 180.0° |
| H7 | C19 | C21 | H9 | 1.1° | 0.0° |
| H8 | C20 | C22 | H10 | 0.4° | 0.0° |
| H11 | C3 | C6 | H14 | 0.6° | 0.1° |
| H12 | C4 | C7 | H15 | 0.6° | 0.3° |
| H13 | C5 | C8 | H16 | 146.9° | 65.0° |
| H13 | C5 | C8 | H17 | 94.1° | 175.0° |
| H19 | C14 | H20 | H21 | 120.0° | 120.0° |
