SWH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.22Å | 1.22Å | |
| C2 | N3 | sing | 1.34Å | 1.34Å | |
| C2 | S14 | sing | 1.77Å | 1.77Å | |
| N3 | C4 | sing | 1.47Å | 1.47Å | |
| N3 | C12 | sing | 1.32Å | 1.33Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | F9 | sing | 1.35Å | 1.35Å | |
| C8 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | O13 | doub | 1.22Å | 1.22Å | |
| C12 | C15 | sing | 1.47Å | 1.47Å | |
| S14 | C15 | sing | 1.78Å | 1.78Å | |
| C15 | C16 | doub | 1.36Å | 1.36Å | |
| C16 | C17 | sing | 1.47Å | 1.48Å | |
| C17 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
| C17 | C33 | doub | 1.40Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | O21 | sing | 1.36Å | 1.37Å | |
| C20 | C32 | doub | 1.39Å | 1.40Å | Aromatic |
| O21 | C22 | sing | 1.43Å | 1.43Å | |
| C22 | C23 | sing | 1.51Å | 1.51Å | |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | B27 | sing | 1.56Å | 1.57Å | |
| C26 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
| B27 | O28 | sing | 1.37Å | 1.37Å | |
| B27 | O29 | sing | 1.37Å | 1.37Å | |
| B27 | OX0 | sing | 1.37Å | 1.64Å | |
| C30 | C31 | sing | 1.38Å | 1.38Å | Aromatic |
| C32 | C33 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| O28 | H28 | sing | 0.97Å | 0.95Å | |
| O29 | H29 | sing | 0.97Å | 0.95Å | |
| OX0 | HX0 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | N3 | 126.8° | 126.6° |
| O1 | C2 | S14 | 126.4° | 126.6° |
| N3 | C2 | S14 | 106.8° | 106.9° |
| C2 | N3 | C4 | 120.3° | 120.2° |
| C2 | N3 | C12 | 119.1° | 119.6° |
| C2 | S14 | C15 | 95.0° | 94.6° |
| C4 | N3 | C12 | 120.6° | 120.2° |
| N3 | C4 | C5 | 109.9° | 109.5° |
| N3 | C4 | H41C | 109.3° | 109.5° |
| N3 | C4 | H42C | 109.2° | 109.5° |
| N3 | C12 | O13 | 122.9° | 122.6° |
| N3 | C12 | C15 | 115.7° | 114.9° |
| C4 | C5 | C6 | 120.4° | 120.0° |
| C4 | C5 | C11 | 119.7° | 119.9° |
| C5 | C4 | H41C | 109.3° | 109.4° |
| C5 | C4 | H42C | 109.2° | 109.5° |
| C6 | C5 | C11 | 119.9° | 120.1° |
| C5 | C6 | C7 | 120.1° | 120.0° |
| C5 | C6 | H6 | 120.0° | 120.0° |
| C5 | C11 | C10 | 120.1° | 120.0° |
| C5 | C11 | H11 | 120.0° | 120.0° |
| C6 | C7 | C8 | 120.0° | 120.0° |
| C7 | C6 | H6 | 120.0° | 120.0° |
| C6 | C7 | H7 | 120.0° | 119.9° |
| C7 | C8 | F9 | 120.5° | 120.0° |
| C7 | C8 | C10 | 119.8° | 120.0° |
| C8 | C7 | H7 | 120.0° | 120.1° |
| F9 | C8 | C10 | 119.7° | 120.0° |
| C8 | C10 | C11 | 120.2° | 120.0° |
| C8 | C10 | H10 | 119.9° | 120.1° |
| C10 | C11 | H11 | 120.0° | 120.0° |
| C11 | C10 | H10 | 119.9° | 120.0° |
| O13 | C12 | C15 | 121.5° | 122.5° |
| C12 | C15 | S14 | 103.4° | 104.0° |
| C12 | C15 | C16 | 124.9° | 128.0° |
| S14 | C15 | C16 | 131.7° | 128.0° |
| C15 | C16 | C17 | 129.7° | 120.0° |
| C15 | C16 | H16 | 115.1° | 120.0° |
| C16 | C17 | C18 | 116.7° | 120.1° |
| C16 | C17 | C33 | 124.5° | 120.2° |
| C17 | C16 | H16 | 115.1° | 120.0° |
| C18 | C17 | C33 | 118.8° | 119.7° |
| C17 | C18 | C19 | 120.8° | 119.8° |
| C17 | C18 | H18 | 119.6° | 120.1° |
| C17 | C33 | C32 | 120.0° | 119.9° |
| C17 | C33 | H33 | 120.0° | 120.0° |
| C18 | C19 | C20 | 120.6° | 120.1° |
| C19 | C18 | H18 | 119.6° | 120.1° |
| C18 | C19 | H19 | 119.7° | 119.9° |
| C19 | C20 | O21 | 117.0° | 119.8° |
| C19 | C20 | C32 | 119.2° | 120.3° |
| C20 | C19 | H19 | 119.7° | 120.0° |
| O21 | C20 | C32 | 123.8° | 119.9° |
| C20 | O21 | C22 | 123.1° | 117.0° |
| C20 | C32 | C33 | 120.6° | 120.1° |
| C20 | C32 | H32 | 119.7° | 119.9° |
| O21 | C22 | C23 | 111.7° | 109.5° |
| O21 | C22 | H221 | 108.7° | 109.5° |
| O21 | C22 | H222 | 108.2° | 109.5° |
| C22 | C23 | C24 | 121.3° | 120.0° |
| C22 | C23 | C31 | 118.8° | 120.0° |
| C23 | C22 | H221 | 108.7° | 109.5° |
| C23 | C22 | H222 | 108.2° | 109.5° |
| C24 | C23 | C31 | 119.9° | 120.0° |
| C23 | C24 | C25 | 120.2° | 120.0° |
| C23 | C24 | H24 | 119.9° | 120.0° |
| C23 | C31 | C30 | 120.6° | 120.0° |
| C23 | C31 | H31 | 119.7° | 120.0° |
| C24 | C25 | C26 | 119.9° | 120.0° |
| C25 | C24 | H24 | 119.9° | 120.0° |
| C24 | C25 | H25 | 120.1° | 120.1° |
| C25 | C26 | B27 | 120.3° | 120.0° |
| C25 | C26 | C30 | 119.6° | 120.0° |
| C26 | C25 | H25 | 120.1° | 120.0° |
| B27 | C26 | C30 | 119.9° | 120.0° |
| C26 | B27 | O28 | 110.7° | 109.5° |
| C26 | B27 | O29 | 110.3° | 109.5° |
| C26 | B27 | OX0 | 97.5° | 109.5° |
| C26 | C30 | C31 | 119.8° | 120.0° |
| C26 | C30 | H30 | 120.1° | 120.0° |
| O28 | B27 | O29 | 110.1° | 109.5° |
| O28 | B27 | OX0 | 109.3° | 109.4° |
| B27 | O28 | H28 | 109.5° | 114.0° |
| O29 | B27 | OX0 | 118.2° | 109.5° |
| B27 | O29 | H29 | 109.5° | 114.0° |
| B27 | OX0 | HX0 | 109.5° | 114.0° |
| C30 | C31 | H31 | 119.7° | 120.0° |
| C31 | C30 | H30 | 120.1° | 120.0° |
| C32 | C33 | H33 | 120.0° | 120.0° |
| C33 | C32 | H32 | 119.7° | 120.0° |
| H41C | C4 | H42C | 109.8° | 109.5° |
| H221 | C22 | H222 | 111.3° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | N3 | S14 | 179.5° | 179.8° |
| O1 | C2 | N3 | C4 | 0.1° | 0.0° |
| O1 | C2 | N3 | C12 | 179.4° | 180.0° |
| O1 | C2 | S14 | C15 | 179.8° | 179.9° |
| C2 | N3 | C4 | C12 | 179.5° | 180.0° |
| C2 | N3 | C4 | C5 | 93.6° | 90.0° |
| C2 | N3 | C12 | O13 | 179.9° | 180.0° |
| C2 | N3 | C12 | C15 | 1.1° | 0.0° |
| N3 | C2 | S14 | C15 | 0.7° | 0.3° |
| C2 | N3 | C4 | H41C | 146.4° | 150.1° |
| C2 | N3 | C4 | H42C | 26.2° | 30.1° |
| S14 | C2 | N3 | C4 | 179.6° | 179.7° |
| S14 | C2 | N3 | C12 | 0.1° | 0.2° |
| C2 | S14 | C15 | C12 | 1.1° | 0.3° |
| C2 | S14 | C15 | C16 | 178.2° | 179.9° |
| N3 | C4 | C5 | H41C | 120.0° | 120.0° |
| N3 | C4 | C5 | H42C | 119.8° | 120.0° |
| N3 | C4 | C5 | C6 | 84.8° | 90.0° |
| N3 | C4 | C5 | C11 | 95.4° | 90.3° |
| C4 | N3 | C12 | O13 | 0.3° | 0.0° |
| C4 | N3 | C12 | C15 | 179.4° | 180.0° |
| N3 | C4 | H41C | H42C | 119.8° | 120.0° |
| C12 | N3 | C4 | C5 | 86.9° | 90.0° |
| N3 | C12 | O13 | C15 | 179.0° | 180.0° |
| N3 | C12 | C15 | S14 | 1.4° | 0.2° |
| N3 | C12 | C15 | C16 | 177.9° | 180.0° |
| C12 | N3 | C4 | H41C | 33.1° | 30.0° |
| C12 | N3 | C4 | H42C | 153.3° | 150.0° |
| C4 | C5 | C6 | C11 | 179.8° | 179.7° |
| C4 | C5 | C6 | C7 | 180.0° | 180.0° |
| C4 | C5 | C11 | C10 | 179.9° | 179.8° |
| C5 | C4 | H41C | H42C | 119.8° | 120.1° |
| C4 | C5 | C6 | H6 | 0.0° | 0.0° |
| C4 | C5 | C11 | H11 | 0.1° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.0° | 0.0° |
| C6 | C5 | C11 | C10 | 0.1° | 0.5° |
| C6 | C5 | C4 | H41C | 35.2° | 30.0° |
| C6 | C5 | C4 | H42C | 155.4° | 150.0° |
| C6 | C5 | C11 | H11 | 179.9° | 179.7° |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| C11 | C5 | C6 | C7 | 0.1° | 0.3° |
| C5 | C11 | C10 | C8 | 0.2° | 0.5° |
| C5 | C11 | C10 | H11 | 180.0° | 179.8° |
| C11 | C5 | C4 | H41C | 144.6° | 149.8° |
| C11 | C5 | C4 | H42C | 24.4° | 29.7° |
| C11 | C5 | C6 | H6 | 179.9° | 179.7° |
| C5 | C11 | C10 | H10 | 179.8° | 179.7° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | F9 | 179.8° | 180.0° |
| C6 | C7 | C8 | C10 | 0.2° | 0.0° |
| C7 | C8 | F9 | C10 | 180.0° | 179.9° |
| C7 | C8 | C10 | C11 | 0.3° | 0.2° |
| C8 | C7 | C6 | H6 | 180.0° | 180.0° |
| C7 | C8 | C10 | H10 | 179.7° | 180.0° |
| F9 | C8 | C10 | C11 | 179.7° | 179.7° |
| F9 | C8 | C7 | H7 | 0.2° | 0.1° |
| F9 | C8 | C10 | H10 | 0.3° | 0.1° |
| C8 | C10 | C11 | H10 | 180.0° | 179.8° |
| C8 | C10 | C11 | H11 | 179.9° | 179.7° |
| C10 | C8 | C7 | H7 | 179.8° | 180.0° |
| O13 | C12 | C15 | S14 | 179.5° | 179.8° |
| O13 | C12 | C15 | C16 | 1.1° | 0.0° |
| C12 | C15 | S14 | C16 | 179.3° | 179.8° |
| C12 | C15 | C16 | C17 | 179.0° | 172.5° |
| C12 | C15 | C16 | H16 | 1.0° | 7.6° |
| S14 | C15 | C16 | C17 | 0.1° | 7.3° |
| S14 | C15 | C16 | H16 | 179.9° | 172.7° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 169.3° | 158.8° |
| C15 | C16 | C17 | C33 | 14.0° | 21.5° |
| C16 | C17 | C18 | C33 | 176.9° | 179.7° |
| C16 | C17 | C18 | C19 | 178.4° | 180.0° |
| C16 | C17 | C33 | C32 | 178.7° | 179.8° |
| C16 | C17 | C18 | H18 | 1.5° | 0.1° |
| C16 | C17 | C33 | H33 | 1.2° | 0.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C18 | C17 | C33 | C32 | 2.1° | 0.5° |
| C18 | C17 | C16 | H16 | 10.7° | 21.2° |
| C18 | C17 | C33 | H33 | 177.9° | 179.7° |
| C17 | C18 | C19 | H19 | 179.9° | 180.0° |
| C33 | C17 | C18 | C19 | 1.6° | 0.3° |
| C17 | C33 | C32 | C20 | 1.0° | 0.4° |
| C17 | C33 | C32 | H33 | 180.0° | 179.8° |
| C33 | C17 | C16 | H16 | 166.0° | 158.5° |
| C33 | C17 | C18 | H18 | 178.4° | 179.8° |
| C17 | C33 | C32 | H32 | 179.0° | 179.7° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | O21 | 179.0° | 180.0° |
| C18 | C19 | C20 | C32 | 1.3° | 0.0° |
| C19 | C20 | O21 | C32 | 177.6° | 179.9° |
| C19 | C20 | O21 | C22 | 164.2° | 180.0° |
| C19 | C20 | C32 | C33 | 0.7° | 0.2° |
| C20 | C19 | C18 | H18 | 179.9° | 179.9° |
| C19 | C20 | C32 | H32 | 179.3° | 180.0° |
| C20 | O21 | C22 | C23 | 76.7° | 180.0° |
| O21 | C20 | C32 | C33 | 178.3° | 179.7° |
| O21 | C20 | C19 | H19 | 1.0° | 0.1° |
| O21 | C20 | C32 | H32 | 1.7° | 0.1° |
| C20 | O21 | C22 | H221 | 43.3° | 60.0° |
| C20 | O21 | C22 | H222 | 164.3° | 59.9° |
| C32 | C20 | O21 | C22 | 18.2° | 0.1° |
| C20 | C32 | C33 | H32 | 180.0° | 179.9° |
| C20 | C32 | C33 | H33 | 179.0° | 179.7° |
| C32 | C20 | C19 | H19 | 178.7° | 180.0° |
| O21 | C22 | C23 | H221 | 120.0° | 120.0° |
| O21 | C22 | C23 | H222 | 119.0° | 120.1° |
| O21 | C22 | C23 | C24 | 22.3° | 90.0° |
| O21 | C22 | C23 | C31 | 156.0° | 90.3° |
| O21 | C22 | H221 | H222 | 119.1° | 120.0° |
| C22 | C23 | C24 | C31 | 178.3° | 179.7° |
| C22 | C23 | C24 | C25 | 178.5° | 180.0° |
| C22 | C23 | C31 | C30 | 178.4° | 179.8° |
| C23 | C22 | H221 | H222 | 119.1° | 120.0° |
| C22 | C23 | C24 | H24 | 1.5° | 0.1° |
| C22 | C23 | C31 | H31 | 1.6° | 0.0° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.6° | 0.1° |
| C24 | C23 | C31 | C30 | 0.0° | 0.5° |
| C24 | C23 | C22 | H221 | 142.3° | 30.0° |
| C24 | C23 | C22 | H222 | 96.8° | 149.9° |
| C24 | C23 | C31 | H31 | 180.0° | 179.7° |
| C23 | C24 | C25 | H25 | 179.4° | 179.9° |
| C31 | C23 | C24 | C25 | 0.2° | 0.3° |
| C23 | C31 | C30 | C26 | 1.1° | 0.5° |
| C23 | C31 | C30 | H31 | 180.0° | 179.7° |
| C31 | C23 | C22 | H221 | 36.0° | 149.7° |
| C31 | C23 | C22 | H222 | 84.9° | 29.7° |
| C31 | C23 | C24 | H24 | 179.7° | 179.8° |
| C23 | C31 | C30 | H30 | 179.0° | 179.8° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | B27 | 177.7° | 180.0° |
| C24 | C25 | C26 | C30 | 1.7° | 0.0° |
| C25 | C26 | B27 | C30 | 176.0° | 180.0° |
| C25 | C26 | B27 | O28 | 42.5° | 90.0° |
| C25 | C26 | B27 | O29 | 164.6° | 150.0° |
| C25 | C26 | B27 | OX0 | 71.5° | 30.0° |
| C25 | C26 | C30 | C31 | 1.9° | 0.2° |
| C26 | C25 | C24 | H24 | 179.4° | 180.0° |
| C25 | C26 | C30 | H30 | 178.1° | 180.0° |
| C26 | B27 | O28 | O29 | 122.3° | 120.0° |
| C26 | B27 | O28 | OX0 | 106.3° | 120.0° |
| C26 | B27 | O29 | OX0 | 110.9° | 120.0° |
| B27 | C26 | C30 | C31 | 177.9° | 179.8° |
| B27 | C26 | C25 | H25 | 2.3° | 0.0° |
| B27 | C26 | C30 | H30 | 2.1° | 0.0° |
| C26 | B27 | O28 | H28 | 172.9° | 60.0° |
| C26 | B27 | O29 | H29 | 134.2° | 60.0° |
| C26 | B27 | OX0 | HX0 | 35.6° | 180.0° |
| C30 | C26 | B27 | O28 | 141.6° | 90.0° |
| C30 | C26 | B27 | O29 | 19.4° | 30.0° |
| C30 | C26 | B27 | OX0 | 104.5° | 150.0° |
| C26 | C30 | C31 | H30 | 180.0° | 179.8° |
| C26 | C30 | C31 | H31 | 179.0° | 179.8° |
| C30 | C26 | C25 | H25 | 178.3° | 180.0° |
| O28 | B27 | O29 | OX0 | 126.6° | 120.0° |
| O28 | B27 | O29 | H29 | 103.3° | 180.0° |
| O28 | B27 | OX0 | HX0 | 79.5° | 60.1° |
| O29 | B27 | O28 | H28 | 50.6° | 180.0° |
| O29 | B27 | OX0 | HX0 | 153.5° | 59.9° |
| OX0 | B27 | O28 | H28 | 80.8° | 60.0° |
| OX0 | B27 | O29 | H29 | 23.3° | 60.0° |
| H6 | C6 | C7 | H7 | 0.0° | 0.1° |
| H11 | C11 | C10 | H10 | 0.1° | 0.1° |
| H18 | C18 | C19 | H19 | 0.1° | 0.0° |
| H33 | C33 | C32 | H32 | 1.0° | 0.1° |
| H24 | C24 | C25 | H25 | 0.6° | 0.0° |
| H31 | C31 | C30 | H30 | 1.0° | 0.0° |
