068
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C1 | sing | 1.51Å | 1.53Å | |
| C1 | O2 | doub | 1.21Å | 1.19Å | |
| C1 | C14 | sing | 1.47Å | 1.47Å | |
| C14 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.37Å | 1.39Å | Aromatic |
| C16 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.37Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C8 | sing | 1.48Å | 1.51Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | O1 | sing | 1.43Å | 1.41Å | |
| C2 | C17 | sing | 1.53Å | 1.55Å | |
| C17 | C18 | sing | 1.51Å | 1.54Å | |
| C18 | O19 | sing | 1.34Å | 1.24Å | |
| C18 | O20 | doub | 1.21Å | 1.23Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| O19 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C1 | O2 | 120.3° | 120.0° |
| C19 | C1 | C14 | 118.3° | 120.0° |
| C1 | C19 | H191 | 109.5° | 109.4° |
| C1 | C19 | H192 | 109.5° | 109.5° |
| C1 | C19 | H193 | 109.5° | 109.5° |
| O2 | C1 | C14 | 121.3° | 120.0° |
| C1 | C14 | C15 | 121.7° | 120.1° |
| C1 | C14 | C13 | 119.4° | 120.0° |
| C15 | C14 | C13 | 118.9° | 119.9° |
| C14 | C15 | C16 | 119.8° | 120.0° |
| C14 | C15 | H15 | 120.1° | 120.0° |
| C14 | C13 | C12 | 120.1° | 119.9° |
| C14 | C13 | H13 | 120.0° | 120.0° |
| C15 | C16 | C11 | 122.3° | 120.0° |
| C16 | C15 | H15 | 120.1° | 120.0° |
| C15 | C16 | H16 | 118.8° | 120.0° |
| C16 | C11 | C12 | 117.4° | 120.1° |
| C16 | C11 | C8 | 121.4° | 120.0° |
| C11 | C16 | H16 | 118.9° | 119.9° |
| C13 | C12 | C11 | 121.5° | 120.1° |
| C12 | C13 | H13 | 120.0° | 120.0° |
| C13 | C12 | H12 | 119.2° | 120.0° |
| C12 | C11 | C8 | 121.2° | 120.0° |
| C11 | C12 | H12 | 119.3° | 119.9° |
| C11 | C8 | C9 | 120.8° | 120.1° |
| C11 | C8 | C7 | 123.4° | 120.1° |
| C9 | C8 | C7 | 115.7° | 119.7° |
| C8 | C9 | C10 | 121.5° | 119.9° |
| C8 | C9 | H9 | 119.2° | 120.0° |
| C8 | C7 | C6 | 123.3° | 119.9° |
| C8 | C7 | H7 | 118.4° | 120.0° |
| C9 | C10 | C5 | 122.4° | 120.1° |
| C10 | C9 | H9 | 119.2° | 120.1° |
| C9 | C10 | H10 | 118.8° | 120.0° |
| C10 | C5 | C6 | 116.4° | 120.3° |
| C10 | C5 | C4 | 120.4° | 119.9° |
| C5 | C10 | H10 | 118.8° | 119.9° |
| C7 | C6 | C5 | 120.7° | 120.1° |
| C6 | C7 | H7 | 118.4° | 120.1° |
| C7 | C6 | H6 | 119.6° | 119.9° |
| C6 | C5 | C4 | 123.3° | 119.9° |
| C5 | C6 | H6 | 119.7° | 120.0° |
| C5 | C4 | C3 | 117.0° | 109.5° |
| C5 | C4 | H41C | 107.0° | 109.5° |
| C5 | C4 | H42C | 105.3° | 109.4° |
| C4 | C3 | C2 | 114.0° | 109.5° |
| C3 | C4 | H41C | 107.0° | 109.5° |
| C3 | C4 | H42C | 105.3° | 109.5° |
| C4 | C3 | H31C | 108.0° | 109.5° |
| C4 | C3 | H32C | 106.9° | 109.4° |
| C3 | C2 | O1 | 110.1° | 109.5° |
| C3 | C2 | C17 | 116.5° | 109.5° |
| C2 | C3 | H31C | 108.0° | 109.5° |
| C2 | C3 | H32C | 107.0° | 109.5° |
| C3 | C2 | H2 | 105.6° | 109.5° |
| O1 | C2 | C17 | 113.7° | 109.4° |
| O1 | C2 | H2 | 108.9° | 109.4° |
| C2 | O1 | H1 | 109.5° | 114.0° |
| C2 | C17 | C18 | 110.6° | 109.5° |
| C17 | C2 | H2 | 101.1° | 109.5° |
| C2 | C17 | H171 | 109.1° | 109.4° |
| C2 | C17 | H172 | 108.9° | 109.5° |
| C17 | C18 | O19 | 119.7° | 120.0° |
| C17 | C18 | O20 | 118.6° | 120.0° |
| C18 | C17 | H171 | 109.1° | 109.5° |
| C18 | C17 | H172 | 108.8° | 109.5° |
| O19 | C18 | O20 | 121.7° | 120.0° |
| C18 | O19 | H19 | 109.5° | 117.0° |
| H191 | C19 | H192 | 109.4° | 109.4° |
| H191 | C19 | H193 | 109.5° | 109.5° |
| H192 | C19 | H193 | 109.5° | 109.5° |
| H41C | C4 | H42C | 115.6° | 109.5° |
| H31C | C3 | H32C | 113.1° | 109.5° |
| H171 | C17 | H172 | 110.3° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C1 | O2 | C14 | 179.6° | 180.0° |
| C19 | C1 | C14 | C15 | 169.7° | 179.9° |
| C19 | C1 | C14 | C13 | 7.3° | 0.2° |
| C1 | C19 | H191 | H192 | 120.0° | 120.0° |
| C1 | C19 | H191 | H193 | 120.0° | 120.0° |
| C1 | C19 | H192 | H193 | 120.0° | 120.0° |
| O2 | C1 | C14 | C15 | 9.9° | 0.0° |
| O2 | C1 | C14 | C13 | 173.1° | 179.8° |
| O2 | C1 | C19 | H191 | 169.6° | 0.0° |
| O2 | C1 | C19 | H192 | 70.5° | 120.0° |
| O2 | C1 | C19 | H193 | 49.5° | 120.0° |
| C1 | C14 | C15 | C13 | 177.0° | 179.8° |
| C1 | C14 | C15 | C16 | 178.7° | 180.0° |
| C1 | C14 | C13 | C12 | 178.6° | 180.0° |
| C14 | C1 | C19 | H191 | 10.8° | 180.0° |
| C14 | C1 | C19 | H192 | 109.2° | 60.0° |
| C14 | C1 | C19 | H193 | 130.8° | 60.0° |
| C1 | C14 | C15 | H15 | 1.3° | 0.1° |
| C1 | C14 | C13 | H13 | 1.4° | 0.1° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C11 | 1.2° | 0.1° |
| C15 | C14 | C13 | C12 | 1.5° | 0.2° |
| C15 | C14 | C13 | H13 | 178.5° | 179.7° |
| C14 | C15 | C16 | H16 | 178.8° | 180.0° |
| C13 | C14 | C15 | C16 | 1.7° | 0.2° |
| C14 | C13 | C12 | H13 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.7° | 0.0° |
| C13 | C14 | C15 | H15 | 178.3° | 179.8° |
| C14 | C13 | C12 | H12 | 179.3° | 180.0° |
| C15 | C16 | C11 | H16 | 180.0° | 180.0° |
| C15 | C16 | C11 | C12 | 0.3° | 0.3° |
| C15 | C16 | C11 | C8 | 178.9° | 180.0° |
| C16 | C11 | C12 | C13 | 0.1° | 0.3° |
| C16 | C11 | C12 | C8 | 178.5° | 179.8° |
| C16 | C11 | C8 | C9 | 28.5° | 180.0° |
| C16 | C11 | C8 | C7 | 155.2° | 0.2° |
| C11 | C16 | C15 | H15 | 178.9° | 180.0° |
| C16 | C11 | C12 | H12 | 179.9° | 179.7° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | C8 | 178.6° | 180.0° |
| C12 | C11 | C8 | C9 | 150.0° | 0.2° |
| C12 | C11 | C8 | C7 | 26.3° | 180.0° |
| C11 | C12 | C13 | H13 | 179.3° | 179.9° |
| C12 | C11 | C16 | H16 | 179.7° | 179.8° |
| C11 | C8 | C9 | C7 | 176.5° | 179.8° |
| C11 | C8 | C9 | C10 | 178.1° | 180.0° |
| C11 | C8 | C7 | C6 | 178.3° | 180.0° |
| C8 | C11 | C16 | H16 | 1.1° | 0.0° |
| C8 | C11 | C12 | H12 | 1.4° | 0.0° |
| C11 | C8 | C9 | H9 | 1.9° | 0.0° |
| C11 | C8 | C7 | H7 | 1.7° | 0.1° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C5 | 0.5° | 0.0° |
| C9 | C8 | C7 | C6 | 1.9° | 0.2° |
| C9 | C8 | C7 | H7 | 178.1° | 179.7° |
| C8 | C9 | C10 | H10 | 179.5° | 180.0° |
| C7 | C8 | C9 | C10 | 1.6° | 0.2° |
| C8 | C7 | C6 | H7 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 1.0° | 0.1° |
| C7 | C8 | C9 | H9 | 178.4° | 179.8° |
| C8 | C7 | C6 | H6 | 179.0° | 179.9° |
| C9 | C10 | C5 | H10 | 180.0° | 180.0° |
| C9 | C10 | C5 | C6 | 0.5° | 0.3° |
| C9 | C10 | C5 | C4 | 179.4° | 180.0° |
| C10 | C5 | C6 | C7 | 0.2° | 0.3° |
| C10 | C5 | C6 | C4 | 179.9° | 179.7° |
| C10 | C5 | C4 | C3 | 152.2° | 90.0° |
| C5 | C10 | C9 | H9 | 179.5° | 179.9° |
| C10 | C5 | C6 | H6 | 179.8° | 179.7° |
| C10 | C5 | C4 | H41C | 87.9° | 150.0° |
| C10 | C5 | C4 | H42C | 35.6° | 30.0° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 179.7° | 180.0° |
| C6 | C5 | C4 | C3 | 27.7° | 89.8° |
| C5 | C6 | C7 | H7 | 179.0° | 180.0° |
| C6 | C5 | C10 | H10 | 179.5° | 179.7° |
| C6 | C5 | C4 | H41C | 92.3° | 30.3° |
| C6 | C5 | C4 | H42C | 144.2° | 150.3° |
| C5 | C4 | C3 | H41C | 120.0° | 120.0° |
| C5 | C4 | C3 | H42C | 116.5° | 120.0° |
| C5 | C4 | C3 | C2 | 170.4° | 180.0° |
| C4 | C5 | C10 | H10 | 0.6° | 0.0° |
| C4 | C5 | C6 | H6 | 0.3° | 0.0° |
| C5 | C4 | H41C | H42C | 116.9° | 119.9° |
| C5 | C4 | C3 | H31C | 50.3° | 60.0° |
| C5 | C4 | C3 | H32C | 71.6° | 60.0° |
| C4 | C3 | C2 | H31C | 120.0° | 120.0° |
| C4 | C3 | C2 | H32C | 118.0° | 119.9° |
| C4 | C3 | C2 | O1 | 61.4° | 65.0° |
| C4 | C3 | C2 | C17 | 167.2° | 175.0° |
| C3 | C4 | H41C | H42C | 116.9° | 120.0° |
| C4 | C3 | H31C | H32C | 118.1° | 119.9° |
| C4 | C3 | C2 | H2 | 55.9° | 55.0° |
| C3 | C2 | O1 | C17 | 132.8° | 120.0° |
| C3 | C2 | O1 | H2 | 115.3° | 120.0° |
| C3 | C2 | C17 | H2 | 113.8° | 120.0° |
| C3 | C2 | C17 | C18 | 36.6° | 175.0° |
| C2 | C3 | C4 | H41C | 69.6° | 60.0° |
| C2 | C3 | C4 | H42C | 53.8° | 60.1° |
| C2 | C3 | H31C | H32C | 118.2° | 120.0° |
| C3 | C2 | O1 | H1 | 19.7° | 59.9° |
| C3 | C2 | C17 | H171 | 83.4° | 54.9° |
| C3 | C2 | C17 | H172 | 156.2° | 64.9° |
| O1 | C2 | C17 | H2 | 116.6° | 119.9° |
| O1 | C2 | C17 | C18 | 166.3° | 65.0° |
| O1 | C2 | C3 | H31C | 178.6° | 175.0° |
| O1 | C2 | C3 | H32C | 56.5° | 55.0° |
| O1 | C2 | C17 | H171 | 46.2° | 175.0° |
| O1 | C2 | C17 | H172 | 74.2° | 55.1° |
| C2 | C17 | C18 | H171 | 120.0° | 120.0° |
| C2 | C17 | C18 | H172 | 119.5° | 120.0° |
| C2 | C17 | C18 | O19 | 72.2° | 180.0° |
| C2 | C17 | C18 | O20 | 105.4° | 0.0° |
| C17 | C2 | C3 | H31C | 47.2° | 55.0° |
| C17 | C2 | C3 | H32C | 74.8° | 65.1° |
| C17 | C2 | O1 | H1 | 152.5° | 60.1° |
| C2 | C17 | H171 | H172 | 119.6° | 119.9° |
| C17 | C18 | O19 | O20 | 177.5° | 179.9° |
| C18 | C17 | C2 | H2 | 77.2° | 55.0° |
| C18 | C17 | H171 | H172 | 119.5° | 120.0° |
| C17 | C18 | O19 | H19 | 177.5° | 180.0° |
| O19 | C18 | C17 | H171 | 167.8° | 60.0° |
| O19 | C18 | C17 | H172 | 47.4° | 60.0° |
| O20 | C18 | C17 | H171 | 14.6° | 120.0° |
| O20 | C18 | C17 | H172 | 135.1° | 120.1° |
| O20 | C18 | O19 | H19 | 0.0° | 0.0° |
| H191 | C19 | H192 | H193 | 120.0° | 120.0° |
| H15 | C15 | C16 | H16 | 1.1° | 0.1° |
| H13 | C13 | C12 | H12 | 0.7° | 0.1° |
| H9 | C9 | C10 | H10 | 0.5° | 0.1° |
| H7 | C7 | C6 | H6 | 1.0° | 0.0° |
| H41C | C4 | C3 | H31C | 170.3° | 180.0° |
| H41C | C4 | C3 | H32C | 48.4° | 60.0° |
| H42C | C4 | C3 | H31C | 66.2° | 60.0° |
| H42C | C4 | C3 | H32C | 171.8° | 180.0° |
| H31C | C3 | C2 | H2 | 64.1° | 65.0° |
| H32C | C3 | C2 | H2 | 173.9° | 174.9° |
| H2 | C2 | O1 | H1 | 95.6° | 179.9° |
| H2 | C2 | C17 | H171 | 162.8° | 65.1° |
| H2 | C2 | C17 | H172 | 42.4° | 175.0° |
