WST
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C13 | sing | 1.51Å | 1.54Å | |
| C1 | C2 | doub | 1.39Å | 1.46Å | Aromatic |
| C1 | C7 | sing | 1.38Å | 1.44Å | Aromatic |
| C2 | O3 | sing | 1.36Å | 1.29Å | |
| C2 | C4 | sing | 1.39Å | 1.44Å | Aromatic |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | C5 | doub | 1.38Å | 1.43Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | O8 | sing | 1.36Å | 1.38Å | |
| O8 | C9 | sing | 1.43Å | 1.46Å | |
| C9 | C11 | sing | 1.52Å | 1.56Å | |
| C9 | C18 | sing | 1.51Å | 1.53Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | C17 | sing | 1.54Å | 1.54Å | |
| C11 | C13 | sing | 1.54Å | 1.56Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | C15 | sing | 1.54Å | 1.55Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.54Å | 1.52Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.55Å | 1.52Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | C24 | doub | 1.38Å | 1.43Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.43Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.42Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | sing | 1.39Å | 1.44Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | O22 | sing | 1.36Å | 1.27Å | |
| C21 | C23 | doub | 1.39Å | 1.43Å | Aromatic |
| O22 | HO22 | sing | 0.97Å | 0.95Å | |
| C23 | C24 | sing | 1.38Å | 1.43Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C1 | C2 | 121.2° | 118.2° |
| C13 | C1 | C7 | 118.1° | 122.3° |
| C1 | C13 | C11 | 116.0° | 110.9° |
| C1 | C13 | C15 | 112.7° | 108.2° |
| C1 | C13 | H13 | 101.2° | 110.9° |
| C2 | C1 | C7 | 120.7° | 119.4° |
| C1 | C2 | O3 | 124.3° | 119.8° |
| C1 | C2 | C4 | 115.2° | 120.3° |
| C1 | C7 | C6 | 121.3° | 120.1° |
| C1 | C7 | O8 | 122.9° | 121.4° |
| O3 | C2 | C4 | 120.5° | 119.9° |
| C2 | O3 | HO3 | 109.5° | 114.0° |
| C2 | C4 | C5 | 123.5° | 120.0° |
| C2 | C4 | H4 | 118.2° | 119.9° |
| C5 | C4 | H4 | 118.2° | 120.0° |
| C4 | C5 | C6 | 119.9° | 119.9° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| C6 | C5 | H5 | 120.0° | 120.1° |
| C5 | C6 | C7 | 119.3° | 120.3° |
| C5 | C6 | H6 | 120.4° | 119.8° |
| C7 | C6 | H6 | 120.3° | 119.9° |
| C6 | C7 | O8 | 115.8° | 118.5° |
| C7 | O8 | C9 | 115.0° | 116.9° |
| O8 | C9 | C11 | 111.6° | 109.4° |
| O8 | C9 | C18 | 111.1° | 109.5° |
| O8 | C9 | H9 | 108.2° | 109.4° |
| C11 | C9 | C18 | 113.1° | 109.5° |
| C11 | C9 | H9 | 106.0° | 109.5° |
| C9 | C11 | C17 | 116.3° | 110.1° |
| C9 | C11 | C13 | 113.8° | 110.3° |
| C9 | C11 | H11 | 99.9° | 110.7° |
| C18 | C9 | H9 | 106.5° | 109.5° |
| C9 | C18 | C24 | 122.6° | 119.9° |
| C9 | C18 | C19 | 119.8° | 119.9° |
| C17 | C11 | C13 | 104.3° | 103.5° |
| C17 | C11 | H11 | 110.1° | 110.8° |
| C11 | C17 | C16 | 102.9° | 104.1° |
| C11 | C17 | H171 | 111.7° | 110.5° |
| C11 | C17 | H172 | 113.1° | 110.6° |
| C13 | C11 | H11 | 112.8° | 111.3° |
| C11 | C13 | C15 | 105.1° | 104.4° |
| C11 | C13 | H13 | 109.3° | 110.7° |
| C15 | C13 | H13 | 112.8° | 111.5° |
| C13 | C15 | C16 | 105.1° | 106.6° |
| C13 | C15 | H151 | 111.0° | 110.0° |
| C13 | C15 | H152 | 111.9° | 110.1° |
| C16 | C15 | H151 | 111.0° | 110.0° |
| C16 | C15 | H152 | 111.9° | 110.0° |
| C15 | C16 | C17 | 102.3° | 106.5° |
| C15 | C16 | H161 | 111.9° | 110.1° |
| C15 | C16 | H162 | 113.4° | 110.0° |
| H151 | C15 | H152 | 106.1° | 110.0° |
| C17 | C16 | H161 | 111.9° | 110.2° |
| C17 | C16 | H162 | 113.4° | 110.0° |
| C16 | C17 | H171 | 111.7° | 110.6° |
| C16 | C17 | H172 | 113.1° | 110.4° |
| H161 | C16 | H162 | 104.1° | 110.0° |
| H171 | C17 | H172 | 104.5° | 110.5° |
| C24 | C18 | C19 | 117.6° | 120.2° |
| C18 | C24 | C23 | 120.5° | 120.0° |
| C18 | C24 | H24 | 119.8° | 120.0° |
| C18 | C19 | C20 | 120.8° | 120.0° |
| C18 | C19 | H19 | 119.6° | 120.0° |
| C20 | C19 | H19 | 119.6° | 120.0° |
| C19 | C20 | C21 | 122.9° | 120.0° |
| C19 | C20 | H20 | 118.6° | 120.0° |
| C21 | C20 | H20 | 118.6° | 120.0° |
| C20 | C21 | O22 | 122.6° | 120.1° |
| C20 | C21 | C23 | 115.0° | 119.9° |
| O22 | C21 | C23 | 122.3° | 120.0° |
| C21 | O22 | HO22 | 109.5° | 114.0° |
| C21 | C23 | C24 | 123.3° | 119.9° |
| C21 | C23 | H23 | 118.4° | 120.1° |
| C24 | C23 | H23 | 118.3° | 120.0° |
| C23 | C24 | H24 | 119.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C1 | C2 | C7 | 179.9° | 179.7° |
| C13 | C1 | C2 | O3 | 0.1° | 0.0° |
| C13 | C1 | C2 | C4 | 179.9° | 180.0° |
| C13 | C1 | C7 | C6 | 179.9° | 179.7° |
| C13 | C1 | C7 | O8 | 0.3° | 0.0° |
| C1 | C13 | C11 | C9 | 13.0° | 38.7° |
| C1 | C13 | C11 | C17 | 114.7° | 79.0° |
| C1 | C13 | C11 | C15 | 125.2° | 116.3° |
| C1 | C13 | C11 | H13 | 113.5° | 123.6° |
| C1 | C13 | C11 | H11 | 125.9° | 161.9° |
| C1 | C13 | C15 | H13 | 113.8° | 122.3° |
| C1 | C13 | C15 | C16 | 144.3° | 95.1° |
| C1 | C13 | C15 | H151 | 24.3° | 24.2° |
| C1 | C13 | C15 | H152 | 94.0° | 145.6° |
| C1 | C2 | O3 | C4 | 180.0° | 180.0° |
| C1 | C2 | O3 | HO3 | 56.2° | 95.1° |
| C1 | C2 | C4 | C5 | 0.0° | 0.0° |
| C1 | C2 | C4 | H4 | 180.0° | 180.0° |
| C2 | C1 | C7 | C6 | 0.2° | 0.6° |
| C2 | C1 | C7 | O8 | 179.6° | 179.7° |
| C2 | C1 | C13 | C11 | 170.8° | 170.7° |
| C2 | C1 | C13 | C15 | 68.0° | 56.7° |
| C2 | C1 | C13 | H13 | 52.7° | 65.9° |
| C7 | C1 | C2 | O3 | 179.8° | 179.7° |
| C7 | C1 | C2 | C4 | 0.2° | 0.3° |
| C1 | C7 | C6 | C5 | 0.1° | 0.6° |
| C1 | C7 | C6 | O8 | 179.9° | 179.7° |
| C1 | C7 | C6 | H6 | 179.9° | 179.7° |
| C1 | C7 | O8 | C9 | 34.4° | 22.7° |
| C7 | C1 | C13 | C11 | 9.3° | 9.7° |
| C7 | C1 | C13 | C15 | 111.9° | 123.6° |
| C7 | C1 | C13 | H13 | 127.3° | 113.8° |
| O3 | C2 | C4 | C5 | 180.0° | 180.0° |
| O3 | C2 | C4 | H4 | 0.0° | 0.0° |
| C4 | C2 | O3 | HO3 | 123.8° | 85.0° |
| C2 | C4 | C5 | H4 | 180.0° | 180.0° |
| C2 | C4 | C5 | C6 | 0.1° | 0.0° |
| C2 | C4 | C5 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.3° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| H4 | C4 | C5 | H5 | 0.0° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.7° |
| C5 | C6 | C7 | O8 | 179.8° | 179.7° |
| H5 | C5 | C6 | C7 | 180.0° | 179.8° |
| H5 | C5 | C6 | H6 | 0.0° | 0.1° |
| C6 | C7 | O8 | C9 | 145.8° | 157.6° |
| H6 | C6 | C7 | O8 | 0.2° | 0.0° |
| C7 | O8 | C9 | C11 | 55.9° | 52.8° |
| C7 | O8 | C9 | C18 | 176.9° | 172.9° |
| C7 | O8 | C9 | H9 | 60.3° | 67.1° |
| O8 | C9 | C11 | C18 | 126.1° | 120.0° |
| O8 | C9 | C11 | H9 | 117.6° | 119.9° |
| O8 | C9 | C18 | H9 | 117.6° | 120.0° |
| O8 | C9 | C11 | C17 | 76.7° | 53.0° |
| O8 | C9 | C11 | C13 | 44.5° | 60.5° |
| O8 | C9 | C11 | H11 | 165.0° | 175.9° |
| O8 | C9 | C18 | C24 | 169.8° | 140.0° |
| O8 | C9 | C18 | C19 | 10.5° | 40.3° |
| C11 | C9 | C18 | H9 | 116.0° | 120.1° |
| C9 | C11 | C17 | C13 | 126.1° | 117.8° |
| C9 | C11 | C17 | H11 | 112.6° | 122.8° |
| C9 | C11 | C13 | H11 | 112.9° | 123.2° |
| C9 | C11 | C13 | C15 | 138.2° | 155.0° |
| C9 | C11 | C13 | H13 | 100.5° | 84.9° |
| C9 | C11 | C17 | C16 | 160.4° | 155.0° |
| C9 | C11 | C17 | H171 | 79.6° | 86.3° |
| C9 | C11 | C17 | H172 | 38.0° | 36.4° |
| C11 | C9 | C18 | C24 | 63.9° | 100.1° |
| C11 | C9 | C18 | C19 | 115.9° | 79.6° |
| C18 | C9 | C11 | C17 | 49.4° | 67.0° |
| C18 | C9 | C11 | C13 | 170.6° | 179.5° |
| C18 | C9 | C11 | H11 | 69.0° | 55.9° |
| C9 | C18 | C24 | C19 | 179.8° | 179.7° |
| C9 | C18 | C19 | C20 | 179.6° | 180.0° |
| C9 | C18 | C19 | H19 | 0.3° | 0.1° |
| C9 | C18 | C24 | C23 | 179.6° | 179.8° |
| C9 | C18 | C24 | H24 | 0.4° | 0.0° |
| H9 | C9 | C11 | C17 | 165.7° | 172.9° |
| H9 | C9 | C11 | C13 | 73.1° | 59.4° |
| H9 | C9 | C11 | H11 | 47.4° | 64.2° |
| H9 | C9 | C18 | C24 | 52.1° | 20.0° |
| H9 | C9 | C18 | C19 | 128.1° | 160.3° |
| C17 | C11 | C13 | H11 | 119.5° | 119.1° |
| C17 | C11 | C13 | C15 | 10.5° | 37.3° |
| C17 | C11 | C13 | H13 | 131.8° | 157.4° |
| C11 | C17 | C16 | C15 | 45.3° | 22.9° |
| C11 | C17 | C16 | H171 | 120.0° | 118.7° |
| C11 | C17 | C16 | H172 | 122.4° | 118.7° |
| C11 | C17 | C16 | H161 | 165.3° | 142.2° |
| C11 | C17 | C16 | H162 | 77.3° | 96.3° |
| C11 | C17 | H171 | H172 | 122.7° | 122.7° |
| C11 | C13 | C15 | H13 | 119.0° | 119.6° |
| C11 | C13 | C15 | C16 | 17.1° | 23.1° |
| C11 | C13 | C15 | H151 | 102.9° | 142.3° |
| C11 | C13 | C15 | H152 | 138.8° | 96.2° |
| C13 | C11 | C17 | C16 | 34.3° | 37.1° |
| C13 | C11 | C17 | H171 | 154.3° | 155.9° |
| C13 | C11 | C17 | H172 | 88.1° | 81.5° |
| H11 | C11 | C13 | C15 | 109.0° | 81.8° |
| H11 | C11 | C13 | H13 | 12.4° | 38.4° |
| H11 | C11 | C17 | C16 | 87.0° | 82.3° |
| H11 | C11 | C17 | H171 | 33.0° | 36.5° |
| H11 | C11 | C17 | H172 | 150.6° | 159.1° |
| C13 | C15 | C16 | H151 | 120.0° | 119.3° |
| C13 | C15 | C16 | H152 | 121.7° | 119.3° |
| C13 | C15 | H151 | H152 | 121.8° | 121.5° |
| C13 | C15 | C16 | C17 | 38.7° | 0.1° |
| C13 | C15 | C16 | H161 | 158.7° | 119.4° |
| C13 | C15 | C16 | H162 | 83.9° | 119.3° |
| H13 | C13 | C15 | C16 | 101.8° | 142.7° |
| H13 | C13 | C15 | H151 | 138.1° | 98.1° |
| H13 | C13 | C15 | H152 | 19.8° | 23.4° |
| C16 | C15 | H151 | H152 | 121.8° | 121.4° |
| C15 | C16 | C17 | H161 | 120.0° | 119.3° |
| C15 | C16 | C17 | H162 | 122.6° | 119.2° |
| C15 | C16 | H161 | H162 | 122.9° | 121.4° |
| C15 | C16 | C17 | H171 | 165.3° | 141.6° |
| C15 | C16 | C17 | H172 | 77.1° | 95.8° |
| H151 | C15 | C16 | C17 | 81.3° | 119.3° |
| H151 | C15 | C16 | H161 | 38.7° | 0.1° |
| H151 | C15 | C16 | H162 | 156.1° | 121.5° |
| H152 | C15 | C16 | C17 | 160.4° | 119.3° |
| H152 | C15 | C16 | H161 | 79.6° | 121.3° |
| H152 | C15 | C16 | H162 | 37.8° | 0.1° |
| C17 | C16 | H161 | H162 | 122.8° | 121.5° |
| C16 | C17 | H171 | H172 | 122.6° | 122.6° |
| H161 | C16 | C17 | H171 | 74.6° | 99.0° |
| H161 | C16 | C17 | H172 | 42.9° | 23.6° |
| H162 | C16 | C17 | H171 | 42.7° | 22.4° |
| H162 | C16 | C17 | H172 | 160.3° | 145.0° |
| C24 | C18 | C19 | C20 | 0.2° | 0.3° |
| C24 | C18 | C19 | H19 | 179.9° | 179.7° |
| C18 | C24 | C23 | C21 | 0.0° | 0.5° |
| C18 | C24 | C23 | H24 | 180.0° | 179.7° |
| C18 | C24 | C23 | H23 | 180.0° | 179.7° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.1° | 0.0° |
| C18 | C19 | C20 | H20 | 179.9° | 179.9° |
| C19 | C18 | C24 | C23 | 0.2° | 0.6° |
| C19 | C18 | C24 | H24 | 179.8° | 179.7° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | O22 | 179.7° | 180.0° |
| C19 | C20 | C21 | C23 | 0.3° | 0.0° |
| H19 | C19 | C20 | C21 | 179.9° | 180.0° |
| H19 | C19 | C20 | H20 | 0.1° | 0.0° |
| C20 | C21 | O22 | C23 | 180.0° | 180.0° |
| C20 | C21 | O22 | HO22 | 91.6° | 89.9° |
| C20 | C21 | C23 | C24 | 0.3° | 0.3° |
| C20 | C21 | C23 | H23 | 179.7° | 180.0° |
| H20 | C20 | C21 | O22 | 0.3° | 0.1° |
| H20 | C20 | C21 | C23 | 179.7° | 179.9° |
| O22 | C21 | C23 | C24 | 179.8° | 179.7° |
| O22 | C21 | C23 | H23 | 0.2° | 0.0° |
| C23 | C21 | O22 | HO22 | 88.5° | 90.0° |
| C21 | C23 | C24 | H23 | 180.0° | 179.7° |
| C21 | C23 | C24 | H24 | 180.0° | 179.7° |
| H23 | C23 | C24 | H24 | 0.0° | 0.0° |
