O46
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | sing | 1.36Å | 1.37Å | |
| O1 | C6 | doub | 1.21Å | 1.23Å | |
| F | C16 | sing | 1.35Å | 1.36Å | |
| C11 | C10 | sing | 1.53Å | 1.51Å | |
| C11 | C7 | sing | 1.53Å | 1.54Å | |
| C | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | O2 | sing | 1.43Å | 1.42Å | |
| C18 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| C6 | N | sing | 1.35Å | 1.34Å | |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C7 | sing | 1.51Å | 1.53Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| O2 | C9 | sing | 1.43Å | 1.43Å | |
| C7 | N | sing | 1.47Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| O | H11 | sing | 0.97Å | 0.95Å | |
| C1 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H17 | sing | 1.08Å | 1.08Å | |
| C3 | H18 | sing | 1.08Å | 1.08Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C18 | 120.6° | 120.0° |
| O | C | C1 | 119.1° | 120.1° |
| C | O | H11 | 109.5° | 114.0° |
| O1 | C6 | C5 | 121.2° | 120.0° |
| O1 | C6 | N | 122.7° | 120.1° |
| F | C16 | C17 | 117.9° | 120.0° |
| F | C16 | C15 | 118.5° | 120.0° |
| C10 | C11 | C7 | 111.7° | 109.1° |
| C11 | C10 | O2 | 111.5° | 109.4° |
| C11 | C10 | H5 | 108.9° | 109.5° |
| C11 | C10 | H6 | 109.0° | 109.5° |
| C10 | C11 | H13 | 108.9° | 109.5° |
| C10 | C11 | H14 | 108.9° | 109.5° |
| C11 | C7 | C12 | 114.2° | 109.6° |
| C11 | C7 | N | 110.3° | 109.6° |
| C11 | C7 | C8 | 108.8° | 109.1° |
| C7 | C11 | H13 | 108.9° | 109.5° |
| C7 | C11 | H14 | 108.9° | 109.5° |
| C18 | C | C1 | 120.3° | 119.9° |
| C | C18 | C4 | 120.5° | 119.9° |
| C | C18 | H16 | 119.7° | 120.1° |
| C | C1 | C2 | 119.4° | 119.9° |
| C | C1 | H12 | 120.3° | 120.0° |
| C10 | O2 | C9 | 110.4° | 114.1° |
| O2 | C10 | H5 | 109.0° | 109.5° |
| O2 | C10 | H6 | 108.9° | 109.5° |
| C18 | C4 | C5 | 120.4° | 120.0° |
| C18 | C4 | C3 | 118.7° | 120.0° |
| C4 | C18 | H16 | 119.8° | 120.0° |
| C16 | C17 | C12 | 118.4° | 120.0° |
| C17 | C16 | C15 | 123.6° | 120.0° |
| C16 | C17 | H9 | 120.8° | 120.0° |
| C17 | C12 | C7 | 120.7° | 120.0° |
| C17 | C12 | C13 | 119.0° | 120.0° |
| C12 | C17 | H9 | 120.8° | 120.0° |
| C16 | C15 | C14 | 117.7° | 120.0° |
| C16 | C15 | H8 | 121.1° | 120.1° |
| C5 | C6 | N | 116.0° | 120.0° |
| C6 | C5 | C4 | 114.8° | 109.4° |
| C6 | C5 | H1 | 108.1° | 109.4° |
| C6 | C5 | H2 | 108.1° | 109.5° |
| C6 | N | C7 | 124.5° | 119.9° |
| C6 | N | H10 | 117.7° | 120.0° |
| C1 | C2 | C3 | 120.4° | 120.1° |
| C2 | C1 | H12 | 120.3° | 120.0° |
| C1 | C2 | H17 | 119.8° | 120.0° |
| C5 | C4 | C3 | 120.9° | 120.0° |
| C4 | C5 | H1 | 108.1° | 109.5° |
| C4 | C5 | H2 | 108.1° | 109.5° |
| C4 | C3 | C2 | 120.8° | 120.1° |
| C4 | C3 | H18 | 119.6° | 119.9° |
| C15 | C14 | C13 | 120.4° | 120.0° |
| C14 | C15 | H8 | 121.1° | 120.0° |
| C15 | C14 | H15 | 119.8° | 120.0° |
| C7 | C12 | C13 | 120.3° | 120.0° |
| C12 | C7 | N | 106.9° | 109.5° |
| C12 | C7 | C8 | 107.1° | 109.6° |
| C12 | C13 | C14 | 120.8° | 120.1° |
| C12 | C13 | H7 | 119.6° | 120.0° |
| O2 | C9 | C8 | 111.7° | 109.4° |
| O2 | C9 | H19 | 108.9° | 109.5° |
| O2 | C9 | H20 | 108.9° | 109.5° |
| N | C7 | C8 | 109.4° | 109.5° |
| C7 | N | H10 | 117.8° | 120.0° |
| C7 | C8 | C9 | 111.8° | 109.2° |
| C7 | C8 | H3 | 108.9° | 109.5° |
| C7 | C8 | H4 | 108.9° | 109.5° |
| C3 | C2 | H17 | 119.8° | 119.9° |
| C2 | C3 | H18 | 119.6° | 119.9° |
| C14 | C13 | H7 | 119.6° | 119.9° |
| C13 | C14 | H15 | 119.8° | 120.0° |
| C9 | C8 | H3 | 108.9° | 109.5° |
| C9 | C8 | H4 | 108.9° | 109.5° |
| C8 | C9 | H19 | 108.9° | 109.4° |
| C8 | C9 | H20 | 108.9° | 109.5° |
| H1 | C5 | H2 | 109.4° | 109.5° |
| H3 | C8 | H4 | 109.5° | 109.6° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.4° | 109.6° |
| H19 | C9 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C18 | C1 | 179.7° | 180.0° |
| O | C | C18 | C4 | 179.6° | 180.0° |
| O | C | C1 | C2 | 179.9° | 179.7° |
| O | C | C1 | H12 | 0.1° | 0.0° |
| O | C | C18 | H16 | 0.4° | 0.1° |
| O1 | C6 | C5 | N | 177.4° | 180.0° |
| O1 | C6 | C5 | C4 | 104.6° | 0.0° |
| O1 | C6 | N | C7 | 3.7° | 5.1° |
| O1 | C6 | C5 | H1 | 134.6° | 120.0° |
| O1 | C6 | C5 | H2 | 16.2° | 120.0° |
| O1 | C6 | N | H10 | 176.4° | 174.9° |
| F | C16 | C17 | C15 | 179.4° | 179.8° |
| F | C16 | C17 | C12 | 179.0° | 180.0° |
| F | C16 | C15 | C14 | 178.7° | 180.0° |
| F | C16 | C15 | H8 | 1.3° | 0.1° |
| F | C16 | C17 | H9 | 1.0° | 0.3° |
| C10 | C11 | C7 | H13 | 120.3° | 119.9° |
| C10 | C11 | C7 | H14 | 120.3° | 119.9° |
| C11 | C10 | O2 | H5 | 120.3° | 120.0° |
| C11 | C10 | O2 | H6 | 120.3° | 120.0° |
| C10 | C11 | C7 | C12 | 168.7° | 176.9° |
| C11 | C10 | O2 | C9 | 62.2° | 61.2° |
| C10 | C11 | C7 | N | 70.9° | 62.9° |
| C10 | C11 | C7 | C8 | 49.2° | 57.0° |
| C11 | C10 | H5 | H6 | 119.1° | 120.0° |
| C10 | C11 | H13 | H14 | 119.0° | 120.2° |
| C7 | C11 | C10 | O2 | 56.8° | 57.6° |
| C11 | C7 | C12 | C17 | 26.4° | 143.4° |
| C11 | C7 | N | C6 | 56.4° | 58.2° |
| C11 | C7 | C12 | N | 122.3° | 120.2° |
| C11 | C7 | C12 | C8 | 120.5° | 119.6° |
| C11 | C7 | C12 | C13 | 154.8° | 36.7° |
| C11 | C7 | N | C8 | 119.6° | 119.6° |
| C11 | C7 | C8 | C9 | 48.8° | 57.0° |
| C11 | C7 | C8 | H3 | 71.5° | 62.9° |
| C11 | C7 | C8 | H4 | 169.2° | 176.9° |
| C7 | C11 | C10 | H5 | 63.6° | 62.4° |
| C7 | C11 | C10 | H6 | 177.1° | 177.6° |
| C11 | C7 | N | H10 | 123.6° | 121.8° |
| C7 | C11 | H13 | H14 | 119.0° | 120.2° |
| C | C18 | C4 | H16 | 180.0° | 180.0° |
| C18 | C | C1 | C2 | 0.2° | 0.3° |
| C | C18 | C4 | C5 | 177.7° | 180.0° |
| C | C18 | C4 | C3 | 0.3° | 0.2° |
| C18 | C | O | H11 | 180.0° | 90.0° |
| C18 | C | C1 | H12 | 179.8° | 180.0° |
| C1 | C | C18 | C4 | 0.1° | 0.0° |
| C | C1 | C2 | H12 | 180.0° | 179.7° |
| C | C1 | C2 | C3 | 0.2° | 0.4° |
| C1 | C | O | H11 | 0.3° | 90.0° |
| C1 | C | C18 | H16 | 179.9° | 180.0° |
| C | C1 | C2 | H17 | 179.8° | 179.9° |
| C10 | O2 | C9 | C8 | 61.8° | 61.2° |
| O2 | C10 | H5 | H6 | 119.0° | 120.0° |
| O2 | C10 | C11 | H13 | 63.6° | 177.5° |
| O2 | C10 | C11 | H14 | 177.1° | 62.2° |
| C10 | O2 | C9 | H19 | 58.5° | 178.9° |
| C10 | O2 | C9 | H20 | 177.8° | 58.8° |
| C18 | C4 | C5 | C6 | 122.2° | 89.7° |
| C18 | C4 | C5 | C3 | 178.0° | 179.8° |
| C18 | C4 | C3 | C2 | 0.4° | 0.2° |
| C18 | C4 | C5 | H1 | 117.0° | 30.2° |
| C18 | C4 | C5 | H2 | 1.4° | 150.2° |
| C18 | C4 | C3 | H18 | 179.7° | 179.7° |
| C16 | C17 | C12 | H9 | 180.0° | 179.7° |
| C17 | C16 | C15 | C14 | 0.7° | 0.3° |
| C16 | C17 | C12 | C7 | 179.1° | 180.0° |
| C16 | C17 | C12 | C13 | 0.4° | 0.0° |
| C17 | C16 | C15 | H8 | 179.3° | 179.7° |
| C12 | C17 | C16 | C15 | 0.5° | 0.3° |
| C17 | C12 | C7 | C13 | 178.8° | 179.9° |
| C17 | C12 | C7 | N | 148.7° | 23.2° |
| C17 | C12 | C7 | C8 | 94.1° | 97.0° |
| C17 | C12 | C13 | C14 | 0.9° | 0.2° |
| C17 | C12 | C13 | H7 | 179.1° | 180.0° |
| C16 | C15 | C14 | H8 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.2° | 0.0° |
| C15 | C16 | C17 | H9 | 179.6° | 180.0° |
| C16 | C15 | C14 | H15 | 179.9° | 180.0° |
| C6 | C5 | C4 | H1 | 120.8° | 119.9° |
| C6 | C5 | C4 | H2 | 120.8° | 120.0° |
| C6 | C5 | C4 | C3 | 59.8° | 90.1° |
| C5 | C6 | N | C7 | 179.0° | 174.8° |
| C6 | C5 | H1 | H2 | 117.6° | 120.0° |
| C5 | C6 | N | H10 | 1.0° | 5.2° |
| N | C6 | C5 | C4 | 78.0° | 180.0° |
| C6 | N | C7 | C12 | 68.3° | 62.0° |
| C6 | N | C7 | H10 | 180.0° | 180.0° |
| C6 | N | C7 | C8 | 176.0° | 177.8° |
| N | C6 | C5 | H1 | 42.8° | 60.0° |
| N | C6 | C5 | H2 | 161.3° | 60.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C1 | C2 | C3 | H17 | 180.0° | 179.6° |
| C1 | C2 | C3 | H18 | 179.9° | 180.0° |
| C5 | C4 | C3 | C2 | 177.7° | 180.0° |
| C4 | C5 | H1 | H2 | 117.6° | 120.0° |
| C5 | C4 | C18 | H16 | 2.3° | 0.0° |
| C5 | C4 | C3 | H18 | 2.3° | 0.1° |
| C4 | C3 | C2 | H18 | 180.0° | 179.8° |
| C3 | C4 | C5 | H1 | 61.0° | 150.0° |
| C3 | C4 | C5 | H2 | 179.4° | 30.0° |
| C3 | C4 | C18 | H16 | 179.6° | 179.8° |
| C4 | C3 | C2 | H17 | 179.9° | 179.7° |
| C15 | C14 | C13 | C12 | 0.6° | 0.2° |
| C15 | C14 | C13 | H15 | 180.0° | 179.9° |
| C15 | C14 | C13 | H7 | 179.3° | 180.0° |
| C12 | C7 | N | C8 | 115.7° | 120.2° |
| C7 | C12 | C13 | C14 | 179.7° | 179.7° |
| C12 | C7 | C8 | C9 | 172.8° | 176.9° |
| C12 | C7 | C8 | H3 | 52.4° | 57.1° |
| C12 | C7 | C8 | H4 | 66.9° | 63.1° |
| C7 | C12 | C13 | H7 | 0.3° | 0.0° |
| C7 | C12 | C17 | H9 | 0.8° | 0.4° |
| C12 | C7 | N | H10 | 111.7° | 118.0° |
| C12 | C7 | C11 | H13 | 48.4° | 63.2° |
| C12 | C7 | C11 | H14 | 70.9° | 57.0° |
| C13 | C12 | C7 | N | 32.5° | 156.9° |
| C13 | C12 | C7 | C8 | 84.7° | 82.9° |
| C12 | C13 | C14 | H7 | 180.0° | 179.8° |
| C13 | C12 | C17 | H9 | 179.6° | 179.7° |
| C12 | C13 | C14 | H15 | 179.3° | 179.7° |
| O2 | C9 | C8 | C7 | 56.1° | 57.6° |
| O2 | C9 | C8 | H19 | 120.4° | 120.0° |
| O2 | C9 | C8 | H20 | 120.3° | 120.0° |
| O2 | C9 | C8 | H3 | 64.3° | 62.3° |
| O2 | C9 | C8 | H4 | 176.4° | 177.5° |
| C9 | O2 | C10 | H5 | 58.1° | 58.8° |
| C9 | O2 | C10 | H6 | 177.5° | 178.8° |
| O2 | C9 | H19 | H20 | 119.0° | 120.1° |
| N | C7 | C8 | C9 | 71.7° | 62.9° |
| N | C7 | C8 | H3 | 168.0° | 177.2° |
| N | C7 | C8 | H4 | 48.7° | 57.0° |
| N | C7 | C11 | H13 | 168.8° | 57.0° |
| N | C7 | C11 | H14 | 49.5° | 177.2° |
| C7 | C8 | C9 | H3 | 120.4° | 119.9° |
| C7 | C8 | C9 | H4 | 120.3° | 119.9° |
| C7 | C8 | H3 | H4 | 118.9° | 120.2° |
| C8 | C7 | N | H10 | 4.0° | 2.2° |
| C8 | C7 | C11 | H13 | 71.2° | 176.9° |
| C8 | C7 | C11 | H14 | 169.5° | 62.9° |
| C7 | C8 | C9 | H19 | 64.3° | 177.6° |
| C7 | C8 | C9 | H20 | 176.4° | 62.4° |
| C3 | C2 | C1 | H12 | 179.8° | 179.9° |
| C13 | C14 | C15 | H8 | 179.9° | 179.9° |
| C9 | C8 | H3 | H4 | 118.9° | 120.2° |
| C8 | C9 | H19 | H20 | 119.0° | 120.0° |
| H3 | C8 | C9 | H19 | 175.3° | 57.7° |
| H3 | C8 | C9 | H20 | 56.0° | 177.7° |
| H4 | C8 | C9 | H19 | 56.0° | 62.5° |
| H4 | C8 | C9 | H20 | 63.3° | 57.5° |
| H5 | C10 | C11 | H13 | 176.1° | 57.5° |
| H5 | C10 | C11 | H14 | 56.8° | 177.8° |
| H6 | C10 | C11 | H13 | 56.7° | 62.5° |
| H6 | C10 | C11 | H14 | 62.6° | 57.7° |
| H7 | C13 | C14 | H15 | 0.7° | 0.0° |
| H8 | C15 | C14 | H15 | 0.1° | 0.0° |
| H12 | C1 | C2 | H17 | 0.2° | 0.4° |
| H17 | C2 | C3 | H18 | 0.1° | 0.4° |
