156
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.48Å | 1.44Å | |
| C1 | O1 | doub | 1.21Å | 1.33Å | |
| C1 | O2 | sing | 1.35Å | 1.20Å | |
| C2 | C3 | doub | 1.40Å | 1.37Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.47Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C8 | sing | 1.47Å | 1.43Å | |
| C5 | C6 | sing | 1.40Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.35Å | 1.32Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | sing | 1.46Å | 1.48Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.48Å | 1.47Å | |
| C10 | O3 | doub | 1.22Å | 1.25Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.51Å | 1.54Å | |
| C13 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.53Å | 1.55Å | |
| C14 | C21 | sing | 1.53Å | 1.51Å | |
| C14 | C22 | sing | 1.53Å | 1.51Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.51Å | 1.52Å | |
| C17 | C23 | sing | 1.53Å | 1.53Å | |
| C17 | C24 | sing | 1.53Å | 1.53Å | |
| C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.36Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 109.3° | 120.0° |
| C2 | C1 | O2 | 129.0° | 120.0° |
| C1 | C2 | C3 | 131.6° | 120.0° |
| C1 | C2 | C7 | 113.0° | 120.0° |
| O1 | C1 | O2 | 121.7° | 120.0° |
| C1 | O2 | HO2 | 109.5° | 120.0° |
| C3 | C2 | C7 | 114.1° | 120.1° |
| C2 | C3 | C4 | 127.4° | 120.0° |
| C2 | C3 | H3 | 116.3° | 120.0° |
| C2 | C7 | C6 | 115.9° | 120.0° |
| C2 | C7 | H7 | 122.1° | 120.0° |
| C4 | C3 | H3 | 116.3° | 120.0° |
| C3 | C4 | C5 | 117.9° | 120.0° |
| C3 | C4 | H4 | 121.0° | 120.0° |
| C5 | C4 | H4 | 121.0° | 120.0° |
| C4 | C5 | C8 | 121.9° | 120.1° |
| C4 | C5 | C6 | 117.3° | 119.9° |
| C8 | C5 | C6 | 120.8° | 120.0° |
| C5 | C8 | C9 | 130.3° | 120.0° |
| C5 | C8 | H8 | 114.8° | 120.0° |
| C5 | C6 | C7 | 124.9° | 120.0° |
| C5 | C6 | H6 | 117.5° | 119.9° |
| C9 | C8 | H8 | 114.9° | 120.0° |
| C8 | C9 | C10 | 126.3° | 120.0° |
| C8 | C9 | H9 | 116.8° | 120.0° |
| C10 | C9 | H9 | 116.9° | 120.0° |
| C9 | C10 | C11 | 124.0° | 120.0° |
| C9 | C10 | O3 | 116.1° | 120.0° |
| C7 | C6 | H6 | 117.5° | 120.1° |
| C6 | C7 | H7 | 122.0° | 120.0° |
| C11 | C10 | O3 | 119.6° | 120.0° |
| C10 | C11 | C12 | 120.2° | 120.3° |
| C10 | C11 | C20 | 122.7° | 120.3° |
| C12 | C11 | C20 | 117.1° | 119.4° |
| C11 | C12 | C13 | 123.2° | 120.5° |
| C11 | C12 | H12 | 118.4° | 119.7° |
| C11 | C20 | C19 | 120.5° | 119.6° |
| C11 | C20 | H20 | 119.7° | 120.2° |
| C13 | C12 | H12 | 118.4° | 119.8° |
| C12 | C13 | C14 | 119.0° | 117.6° |
| C12 | C13 | C18 | 118.1° | 119.8° |
| C14 | C13 | C18 | 122.8° | 122.6° |
| C13 | C14 | C15 | 109.7° | 110.6° |
| C13 | C14 | C21 | 107.1° | 109.2° |
| C13 | C14 | C22 | 111.3° | 109.2° |
| C13 | C18 | C17 | 123.1° | 122.5° |
| C13 | C18 | C19 | 117.6° | 119.9° |
| C15 | C14 | C21 | 110.6° | 109.3° |
| C15 | C14 | C22 | 108.0° | 109.2° |
| C14 | C15 | C16 | 111.6° | 108.4° |
| C14 | C15 | H151 | 108.3° | 109.7° |
| C14 | C15 | H152 | 108.7° | 109.7° |
| C21 | C14 | C22 | 110.3° | 109.3° |
| C14 | C21 | H211 | 109.5° | 109.5° |
| C14 | C21 | H212 | 109.5° | 109.4° |
| C14 | C21 | H213 | 109.5° | 109.5° |
| C14 | C22 | H221 | 109.5° | 109.4° |
| C14 | C22 | H222 | 109.5° | 109.5° |
| C14 | C22 | H223 | 109.5° | 109.5° |
| C16 | C15 | H151 | 108.3° | 109.7° |
| C16 | C15 | H152 | 108.8° | 109.7° |
| C15 | C16 | C17 | 111.5° | 108.4° |
| C15 | C16 | H161 | 108.4° | 109.7° |
| C15 | C16 | H162 | 108.8° | 109.7° |
| H151 | C15 | H152 | 111.2° | 109.7° |
| C17 | C16 | H161 | 108.3° | 109.7° |
| C17 | C16 | H162 | 108.8° | 109.7° |
| C16 | C17 | C18 | 110.1° | 110.6° |
| C16 | C17 | C23 | 104.9° | 109.3° |
| C16 | C17 | C24 | 111.3° | 109.2° |
| H161 | C16 | H162 | 111.1° | 109.7° |
| C18 | C17 | C23 | 110.8° | 109.3° |
| C18 | C17 | C24 | 111.3° | 109.2° |
| C17 | C18 | C19 | 119.3° | 117.6° |
| C23 | C17 | C24 | 108.2° | 109.2° |
| C17 | C23 | H231 | 109.4° | 109.5° |
| C17 | C23 | H232 | 109.4° | 109.4° |
| C17 | C23 | H233 | 109.5° | 109.5° |
| C17 | C24 | H241 | 109.4° | 109.4° |
| C17 | C24 | H242 | 109.5° | 109.4° |
| C17 | C24 | H243 | 109.5° | 109.5° |
| C18 | C19 | C20 | 123.4° | 120.8° |
| C18 | C19 | H19 | 118.3° | 119.6° |
| C20 | C19 | H19 | 118.3° | 119.6° |
| C19 | C20 | H20 | 119.7° | 120.2° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H211 | C21 | H213 | 109.4° | 109.4° |
| H212 | C21 | H213 | 109.4° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.4° |
| H221 | C22 | H223 | 109.5° | 109.5° |
| H222 | C22 | H223 | 109.5° | 109.4° |
| H231 | C23 | H232 | 109.5° | 109.5° |
| H231 | C23 | H233 | 109.4° | 109.5° |
| H232 | C23 | H233 | 109.5° | 109.5° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H241 | C24 | H243 | 109.4° | 109.5° |
| H242 | C24 | H243 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | O2 | 179.7° | 179.9° |
| C1 | C2 | C3 | C7 | 165.8° | 180.0° |
| C1 | C2 | C3 | C4 | 179.7° | 179.9° |
| C1 | C2 | C3 | H3 | 0.2° | 0.0° |
| C1 | C2 | C7 | C6 | 173.7° | 179.8° |
| C1 | C2 | C7 | H7 | 6.3° | 0.1° |
| C2 | C1 | O2 | HO2 | 179.6° | 180.0° |
| O1 | C1 | C2 | C3 | 23.0° | 0.0° |
| O1 | C1 | C2 | C7 | 171.1° | 180.0° |
| O1 | C1 | O2 | HO2 | 0.0° | 0.1° |
| O2 | C1 | C2 | C3 | 157.4° | 179.9° |
| O2 | C1 | C2 | C7 | 8.6° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 3.5° | 0.0° |
| C2 | C3 | C4 | H4 | 176.5° | 179.9° |
| C3 | C2 | C7 | C6 | 17.8° | 0.2° |
| C3 | C2 | C7 | H7 | 162.2° | 179.9° |
| C7 | C2 | C3 | C4 | 14.5° | 0.0° |
| C7 | C2 | C3 | H3 | 165.6° | 180.0° |
| C2 | C7 | C6 | C5 | 12.6° | 0.5° |
| C2 | C7 | C6 | H7 | 180.0° | 179.7° |
| C2 | C7 | C6 | H6 | 167.4° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C8 | 174.5° | 179.9° |
| C3 | C4 | C5 | C6 | 3.7° | 0.2° |
| H3 | C3 | C4 | C5 | 176.5° | 180.0° |
| H3 | C3 | C4 | H4 | 3.5° | 0.0° |
| C4 | C5 | C8 | C6 | 178.2° | 179.7° |
| C4 | C5 | C8 | C9 | 177.6° | 180.0° |
| C4 | C5 | C8 | H8 | 2.4° | 0.1° |
| C4 | C5 | C6 | C7 | 1.5° | 0.5° |
| C4 | C5 | C6 | H6 | 178.5° | 180.0° |
| H4 | C4 | C5 | C8 | 5.5° | 0.1° |
| H4 | C4 | C5 | C6 | 176.2° | 179.8° |
| C5 | C8 | C9 | H8 | 180.0° | 179.9° |
| C5 | C8 | C9 | C10 | 179.3° | 180.0° |
| C5 | C8 | C9 | H9 | 0.7° | 0.0° |
| C8 | C5 | C6 | C7 | 179.7° | 179.8° |
| C8 | C5 | C6 | H6 | 0.3° | 0.2° |
| C6 | C5 | C8 | C9 | 0.6° | 0.3° |
| C6 | C5 | C8 | H8 | 179.4° | 179.8° |
| C5 | C6 | C7 | H6 | 180.0° | 179.5° |
| C5 | C6 | C7 | H7 | 167.4° | 179.8° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 26.3° | 180.0° |
| C8 | C9 | C10 | O3 | 147.7° | 0.0° |
| H8 | C8 | C9 | C10 | 0.7° | 0.0° |
| H8 | C8 | C9 | H9 | 179.3° | 179.9° |
| C9 | C10 | C11 | O3 | 173.8° | 180.0° |
| C9 | C10 | C11 | C12 | 148.4° | 179.9° |
| C9 | C10 | C11 | C20 | 31.6° | 0.0° |
| H9 | C9 | C10 | C11 | 153.7° | 0.0° |
| H9 | C9 | C10 | O3 | 32.3° | 180.0° |
| H6 | C6 | C7 | H7 | 12.6° | 0.3° |
| C10 | C11 | C12 | C20 | 179.9° | 179.9° |
| C10 | C11 | C12 | C13 | 179.9° | 179.9° |
| C10 | C11 | C12 | H12 | 0.0° | 0.1° |
| C10 | C11 | C20 | C19 | 180.0° | 179.9° |
| C10 | C11 | C20 | H20 | 0.1° | 0.0° |
| O3 | C10 | C11 | C12 | 25.4° | 0.1° |
| O3 | C10 | C11 | C20 | 154.6° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.8° |
| C11 | C12 | C13 | C14 | 179.9° | 179.8° |
| C11 | C12 | C13 | C18 | 0.1° | 0.0° |
| C12 | C11 | C20 | C19 | 0.1° | 0.2° |
| C12 | C11 | C20 | H20 | 179.9° | 179.9° |
| C20 | C11 | C12 | C13 | 0.0° | 0.2° |
| C20 | C11 | C12 | H12 | 180.0° | 180.0° |
| C11 | C20 | C19 | C18 | 0.1° | 0.1° |
| C11 | C20 | C19 | H20 | 180.0° | 179.9° |
| C11 | C20 | C19 | H19 | 179.9° | 179.9° |
| C12 | C13 | C14 | C18 | 179.8° | 179.8° |
| C12 | C13 | C14 | C15 | 165.0° | 162.6° |
| C12 | C13 | C14 | C21 | 75.0° | 42.3° |
| C12 | C13 | C14 | C22 | 45.6° | 77.2° |
| C12 | C13 | C18 | C17 | 179.8° | 179.6° |
| C12 | C13 | C18 | C19 | 0.1° | 0.0° |
| H12 | C12 | C13 | C14 | 0.1° | 0.4° |
| H12 | C12 | C13 | C18 | 179.9° | 179.9° |
| C13 | C14 | C15 | C21 | 117.9° | 120.3° |
| C13 | C14 | C15 | C22 | 121.4° | 120.2° |
| C13 | C14 | C21 | C22 | 121.2° | 119.5° |
| C13 | C14 | C15 | C16 | 47.1° | 51.1° |
| C13 | C14 | C15 | H151 | 166.2° | 68.6° |
| C13 | C14 | C15 | H152 | 72.9° | 170.9° |
| C14 | C13 | C18 | C17 | 0.0° | 0.6° |
| C14 | C13 | C18 | C19 | 179.9° | 179.7° |
| C13 | C14 | C21 | H211 | 153.2° | 58.9° |
| C13 | C14 | C21 | H212 | 86.7° | 61.1° |
| C13 | C14 | C21 | H213 | 33.2° | 178.9° |
| C13 | C14 | C22 | H221 | 42.6° | 59.0° |
| C13 | C14 | C22 | H222 | 77.5° | 178.9° |
| C13 | C14 | C22 | H223 | 162.5° | 61.1° |
| C18 | C13 | C14 | C15 | 15.2° | 17.7° |
| C18 | C13 | C14 | C21 | 104.9° | 138.0° |
| C18 | C13 | C14 | C22 | 134.6° | 102.5° |
| C13 | C18 | C17 | C16 | 15.5° | 17.7° |
| C13 | C18 | C17 | C19 | 179.9° | 179.7° |
| C13 | C18 | C17 | C23 | 131.2° | 138.1° |
| C13 | C18 | C17 | C24 | 108.4° | 102.5° |
| C13 | C18 | C19 | C20 | 0.0° | 0.0° |
| C13 | C18 | C19 | H19 | 180.0° | 180.0° |
| C15 | C14 | C21 | C22 | 119.3° | 119.4° |
| C14 | C15 | C16 | H151 | 119.1° | 119.7° |
| C14 | C15 | C16 | H152 | 120.0° | 119.8° |
| C14 | C15 | H151 | H152 | 119.4° | 120.5° |
| C14 | C15 | C16 | C17 | 66.2° | 69.9° |
| C14 | C15 | C16 | H161 | 52.9° | 170.3° |
| C14 | C15 | C16 | H162 | 173.8° | 49.8° |
| C15 | C14 | C21 | H211 | 87.3° | 180.0° |
| C15 | C14 | C21 | H212 | 32.7° | 60.0° |
| C15 | C14 | C21 | H213 | 152.7° | 60.0° |
| C15 | C14 | C22 | H221 | 163.0° | 180.0° |
| C15 | C14 | C22 | H222 | 43.0° | 60.0° |
| C15 | C14 | C22 | H223 | 77.0° | 60.0° |
| C21 | C14 | C15 | C16 | 70.8° | 171.4° |
| C21 | C14 | C15 | H151 | 48.3° | 51.6° |
| C21 | C14 | C15 | H152 | 169.2° | 68.9° |
| C14 | C21 | H211 | H212 | 120.0° | 120.0° |
| C14 | C21 | H211 | H213 | 120.0° | 120.0° |
| C14 | C21 | H212 | H213 | 120.0° | 120.0° |
| C21 | C14 | C22 | H221 | 76.1° | 60.5° |
| C21 | C14 | C22 | H222 | 163.9° | 59.4° |
| C21 | C14 | C22 | H223 | 43.9° | 179.4° |
| C22 | C14 | C15 | C16 | 168.5° | 69.1° |
| C22 | C14 | C15 | H151 | 72.4° | 171.1° |
| C22 | C14 | C15 | H152 | 48.5° | 50.6° |
| C22 | C14 | C21 | H211 | 32.0° | 60.5° |
| C22 | C14 | C21 | H212 | 152.0° | 179.5° |
| C22 | C14 | C21 | H213 | 88.0° | 59.4° |
| C14 | C22 | H221 | H222 | 120.0° | 119.9° |
| C14 | C22 | H221 | H223 | 120.0° | 120.1° |
| C14 | C22 | H222 | H223 | 120.0° | 120.0° |
| C16 | C15 | H151 | H152 | 119.4° | 120.5° |
| C15 | C16 | C17 | H161 | 119.1° | 119.7° |
| C15 | C16 | C17 | H162 | 120.0° | 119.7° |
| C15 | C16 | H161 | H162 | 119.5° | 120.5° |
| C15 | C16 | C17 | C18 | 47.5° | 51.1° |
| C15 | C16 | C17 | C23 | 166.8° | 171.5° |
| C15 | C16 | C17 | C24 | 76.4° | 69.1° |
| H151 | C15 | C16 | C17 | 174.7° | 49.8° |
| H151 | C15 | C16 | H161 | 66.2° | 70.0° |
| H151 | C15 | C16 | H162 | 54.7° | 169.5° |
| H152 | C15 | C16 | C17 | 53.8° | 170.3° |
| H152 | C15 | C16 | H161 | 172.9° | 50.5° |
| H152 | C15 | C16 | H162 | 66.2° | 70.0° |
| C17 | C16 | H161 | H162 | 119.4° | 120.6° |
| C16 | C17 | C18 | C23 | 115.6° | 120.4° |
| C16 | C17 | C18 | C24 | 123.9° | 120.2° |
| C16 | C17 | C23 | C24 | 118.9° | 119.5° |
| C16 | C17 | C18 | C19 | 164.4° | 162.6° |
| C16 | C17 | C23 | H231 | 63.3° | 179.4° |
| C16 | C17 | C23 | H232 | 56.7° | 60.5° |
| C16 | C17 | C23 | H233 | 176.7° | 59.4° |
| C16 | C17 | C24 | H241 | 98.1° | 179.5° |
| C16 | C17 | C24 | H242 | 141.9° | 59.5° |
| C16 | C17 | C24 | H243 | 21.9° | 60.5° |
| H161 | C16 | C17 | C18 | 71.7° | 170.9° |
| H161 | C16 | C17 | C23 | 47.6° | 68.8° |
| H161 | C16 | C17 | C24 | 164.4° | 50.7° |
| H162 | C16 | C17 | C18 | 167.5° | 68.6° |
| H162 | C16 | C17 | C23 | 73.2° | 51.8° |
| H162 | C16 | C17 | C24 | 43.6° | 171.2° |
| C18 | C17 | C23 | C24 | 122.3° | 119.4° |
| C17 | C18 | C19 | C20 | 179.9° | 179.7° |
| C17 | C18 | C19 | H19 | 0.1° | 0.3° |
| C18 | C17 | C23 | H231 | 55.5° | 59.4° |
| C18 | C17 | C23 | H232 | 175.5° | 60.6° |
| C18 | C17 | C23 | H233 | 64.5° | 179.4° |
| C18 | C17 | C24 | H241 | 25.1° | 59.5° |
| C18 | C17 | C24 | H242 | 94.9° | 179.5° |
| C18 | C17 | C24 | H243 | 145.1° | 60.5° |
| C23 | C17 | C18 | C19 | 48.7° | 42.2° |
| C17 | C23 | H231 | H232 | 120.0° | 120.0° |
| C17 | C23 | H231 | H233 | 120.0° | 120.0° |
| C17 | C23 | H232 | H233 | 120.0° | 120.0° |
| C23 | C17 | C24 | H241 | 147.1° | 60.0° |
| C23 | C17 | C24 | H242 | 27.1° | 60.0° |
| C23 | C17 | C24 | H243 | 92.9° | 180.0° |
| C24 | C17 | C18 | C19 | 71.7° | 77.2° |
| C24 | C17 | C23 | H231 | 177.8° | 60.0° |
| C24 | C17 | C23 | H232 | 62.2° | 180.0° |
| C24 | C17 | C23 | H233 | 57.8° | 60.0° |
| C17 | C24 | H241 | H242 | 120.0° | 119.9° |
| C17 | C24 | H241 | H243 | 120.0° | 120.0° |
| C17 | C24 | H242 | H243 | 120.0° | 120.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | H20 | 179.9° | 180.0° |
| H19 | C19 | C20 | H20 | 0.1° | 0.0° |
| H211 | C21 | H212 | H213 | 120.0° | 120.0° |
| H221 | C22 | H222 | H223 | 120.0° | 120.0° |
| H231 | C23 | H232 | H233 | 120.0° | 120.0° |
| H241 | C24 | H242 | H243 | 120.0° | 120.1° |
