OXF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | sing | 1.53Å | 1.50Å | |
| C8 | O2 | sing | 1.43Å | 1.41Å | |
| C7 | O1 | sing | 1.43Å | 1.42Å | |
| O1 | C6 | sing | 1.43Å | 1.41Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C1 | N2 | sing | 1.47Å | 1.47Å | |
| C2 | N1 | sing | 1.47Å | 1.46Å | |
| C5 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | C4 | sing | 1.47Å | 1.47Å | |
| N1 | C9 | sing | 1.47Å | 1.47Å | |
| N1 | C3 | sing | 1.47Å | 1.46Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| C10 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.37Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | O3 | sing | 1.36Å | 1.39Å | |
| C16 | C21 | sing | 1.39Å | 1.37Å | Aromatic |
| C16 | O3 | sing | 1.36Å | 1.39Å | |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C18 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å | |
| C4 | H17 | sing | 1.09Å | 1.10Å | |
| C5 | H18 | sing | 1.09Å | 1.10Å | |
| C5 | H19 | sing | 1.09Å | 1.10Å | |
| C6 | H20 | sing | 1.09Å | 1.10Å | |
| C6 | H21 | sing | 1.09Å | 1.10Å | |
| C7 | H22 | sing | 1.09Å | 1.10Å | |
| C7 | H23 | sing | 1.09Å | 1.10Å | |
| C8 | H24 | sing | 1.09Å | 1.10Å | |
| C8 | H25 | sing | 1.09Å | 1.10Å | |
| C9 | H26 | sing | 1.09Å | 1.10Å | |
| C9 | H27 | sing | 1.09Å | 1.10Å | |
| O2 | H30 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C8 | O2 | 112.2° | 109.5° |
| C8 | C7 | O1 | 109.8° | 109.5° |
| C8 | C7 | H22 | 109.4° | 109.5° |
| C8 | C7 | H23 | 109.4° | 109.5° |
| C7 | C8 | H24 | 108.8° | 109.5° |
| C7 | C8 | H25 | 108.8° | 109.5° |
| O2 | C8 | H24 | 108.8° | 109.5° |
| O2 | C8 | H25 | 108.8° | 109.5° |
| C8 | O2 | H30 | 109.5° | 114.0° |
| C7 | O1 | C6 | 116.3° | 114.0° |
| O1 | C7 | H22 | 109.4° | 109.5° |
| O1 | C7 | H23 | 109.4° | 109.5° |
| O1 | C6 | C5 | 110.3° | 109.5° |
| O1 | C6 | H20 | 109.2° | 109.5° |
| O1 | C6 | H21 | 109.3° | 109.5° |
| C6 | C5 | N2 | 114.7° | 109.5° |
| C6 | C5 | H18 | 108.2° | 109.5° |
| C6 | C5 | H19 | 108.2° | 109.5° |
| C5 | C6 | H20 | 109.3° | 109.4° |
| C5 | C6 | H21 | 109.2° | 109.4° |
| C2 | C1 | N2 | 111.1° | 109.3° |
| C1 | C2 | N1 | 111.0° | 109.4° |
| C2 | C1 | H7 | 109.1° | 109.5° |
| C2 | C1 | H8 | 109.1° | 109.5° |
| C1 | C2 | H11 | 109.1° | 109.5° |
| C1 | C2 | H12 | 109.1° | 109.5° |
| C1 | N2 | C5 | 110.7° | 111.0° |
| C1 | N2 | C4 | 108.6° | 110.9° |
| N2 | C1 | H7 | 109.1° | 109.5° |
| N2 | C1 | H8 | 109.0° | 109.5° |
| C2 | N1 | C9 | 110.8° | 111.1° |
| C2 | N1 | C3 | 109.3° | 110.9° |
| N1 | C2 | H11 | 109.1° | 109.4° |
| N1 | C2 | H12 | 109.1° | 109.5° |
| C5 | N2 | C4 | 111.0° | 111.0° |
| N2 | C5 | H18 | 108.2° | 109.5° |
| N2 | C5 | H19 | 108.1° | 109.4° |
| N2 | C4 | C3 | 110.9° | 109.4° |
| N2 | C4 | H16 | 109.1° | 109.5° |
| N2 | C4 | H17 | 109.1° | 109.5° |
| C9 | N1 | C3 | 111.5° | 111.0° |
| N1 | C9 | C10 | 114.1° | 109.5° |
| N1 | C9 | H26 | 108.3° | 109.5° |
| N1 | C9 | H27 | 108.3° | 109.5° |
| N1 | C3 | C4 | 110.6° | 109.4° |
| N1 | C3 | H14 | 109.2° | 109.5° |
| N1 | C3 | H15 | 109.2° | 109.5° |
| C9 | C10 | C15 | 120.9° | 120.0° |
| C9 | C10 | C11 | 120.7° | 120.0° |
| C10 | C9 | H26 | 108.3° | 109.5° |
| C10 | C9 | H27 | 108.3° | 109.5° |
| C4 | C3 | H14 | 109.2° | 109.5° |
| C4 | C3 | H15 | 109.2° | 109.4° |
| C3 | C4 | H16 | 109.1° | 109.5° |
| C3 | C4 | H17 | 109.1° | 109.5° |
| C15 | C10 | C11 | 118.4° | 120.0° |
| C10 | C15 | C14 | 120.7° | 120.1° |
| C10 | C15 | H10 | 119.7° | 120.0° |
| C10 | C11 | C12 | 120.7° | 120.0° |
| C10 | C11 | H3 | 119.7° | 120.0° |
| C19 | C18 | C17 | 120.5° | 120.1° |
| C18 | C19 | C20 | 119.7° | 120.1° |
| C19 | C18 | H5 | 119.7° | 120.0° |
| C18 | C19 | H6 | 120.1° | 120.0° |
| C18 | C17 | C16 | 118.9° | 119.9° |
| C18 | C17 | H1 | 120.5° | 120.1° |
| C17 | C18 | H5 | 119.8° | 119.9° |
| C15 | C14 | C13 | 120.7° | 120.1° |
| C15 | C14 | H4 | 119.7° | 120.0° |
| C14 | C15 | H10 | 119.6° | 119.9° |
| C11 | C12 | C13 | 120.7° | 119.9° |
| C11 | C12 | O3 | 119.5° | 120.1° |
| C12 | C11 | H3 | 119.6° | 120.0° |
| C19 | C20 | C21 | 120.6° | 120.0° |
| C20 | C19 | H6 | 120.1° | 119.9° |
| C19 | C20 | H13 | 119.7° | 120.0° |
| C17 | C16 | C21 | 121.3° | 119.9° |
| C17 | C16 | O3 | 120.2° | 120.0° |
| C16 | C17 | H1 | 120.5° | 120.0° |
| C20 | C21 | C16 | 118.9° | 119.9° |
| C20 | C21 | H2 | 120.5° | 120.0° |
| C21 | C20 | H13 | 119.7° | 120.0° |
| C14 | C13 | C12 | 118.8° | 119.9° |
| C13 | C14 | H4 | 119.6° | 120.0° |
| C14 | C13 | H9 | 120.6° | 120.0° |
| C13 | C12 | O3 | 119.8° | 120.0° |
| C12 | C13 | H9 | 120.6° | 120.1° |
| C12 | O3 | C16 | 119.9° | 118.0° |
| C21 | C16 | O3 | 118.5° | 120.1° |
| C16 | C21 | H2 | 120.6° | 120.0° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H11 | C2 | H12 | 109.5° | 109.5° |
| H14 | C3 | H15 | 109.5° | 109.4° |
| H16 | C4 | H17 | 109.5° | 109.5° |
| H18 | C5 | H19 | 109.5° | 109.5° |
| H20 | C6 | H21 | 109.5° | 109.5° |
| H22 | C7 | H23 | 109.5° | 109.4° |
| H24 | C8 | H25 | 109.5° | 109.4° |
| H26 | C9 | H27 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | O2 | H24 | 120.4° | 120.0° |
| C7 | C8 | O2 | H25 | 120.4° | 120.0° |
| C8 | C7 | O1 | H22 | 120.1° | 120.0° |
| C8 | C7 | O1 | H23 | 120.0° | 120.0° |
| C8 | C7 | O1 | C6 | 178.7° | 180.0° |
| C8 | C7 | H22 | H23 | 119.8° | 120.0° |
| C7 | C8 | H24 | H25 | 118.8° | 120.0° |
| C7 | C8 | O2 | H30 | 180.0° | 180.0° |
| O2 | C8 | C7 | O1 | 59.3° | 65.0° |
| O2 | C8 | C7 | H22 | 60.8° | 175.0° |
| O2 | C8 | C7 | H23 | 179.4° | 55.0° |
| O2 | C8 | H24 | H25 | 118.8° | 120.0° |
| C7 | O1 | C6 | C5 | 70.0° | 180.0° |
| C7 | O1 | C6 | H20 | 50.2° | 60.0° |
| C7 | O1 | C6 | H21 | 169.9° | 60.0° |
| O1 | C7 | H22 | H23 | 119.8° | 120.0° |
| O1 | C7 | C8 | H24 | 61.1° | 175.0° |
| O1 | C7 | C8 | H25 | 179.7° | 55.0° |
| O1 | C6 | C5 | H20 | 120.1° | 120.0° |
| O1 | C6 | C5 | H21 | 120.1° | 120.0° |
| O1 | C6 | C5 | N2 | 84.1° | 64.4° |
| O1 | C6 | C5 | H18 | 155.1° | 175.6° |
| O1 | C6 | C5 | H19 | 36.6° | 55.5° |
| O1 | C6 | H20 | H21 | 119.6° | 120.1° |
| C6 | O1 | C7 | H22 | 58.6° | 60.0° |
| C6 | O1 | C7 | H23 | 61.3° | 60.0° |
| C6 | C5 | N2 | C1 | 61.1° | 76.8° |
| C6 | C5 | N2 | H18 | 120.8° | 120.0° |
| C6 | C5 | N2 | H19 | 120.8° | 120.0° |
| C6 | C5 | N2 | C4 | 178.2° | 159.4° |
| C6 | C5 | H18 | H19 | 117.7° | 120.0° |
| C5 | C6 | H20 | H21 | 119.6° | 119.9° |
| C2 | C1 | N2 | H7 | 120.3° | 120.0° |
| C2 | C1 | N2 | H8 | 120.3° | 119.9° |
| C1 | C2 | N1 | H11 | 120.2° | 120.0° |
| C1 | C2 | N1 | H12 | 120.2° | 120.0° |
| C2 | C1 | N2 | C5 | 179.5° | 176.8° |
| C2 | C1 | N2 | C4 | 57.5° | 59.4° |
| C1 | C2 | N1 | C9 | 179.6° | 176.8° |
| C1 | C2 | N1 | C3 | 57.2° | 59.3° |
| C2 | C1 | H7 | H8 | 119.3° | 120.1° |
| C1 | C2 | H11 | H12 | 119.3° | 120.1° |
| N2 | C1 | C2 | N1 | 58.1° | 58.4° |
| C1 | N2 | C5 | C4 | 120.7° | 123.8° |
| C1 | N2 | C4 | C3 | 58.2° | 59.3° |
| N2 | C1 | H7 | H8 | 119.2° | 120.0° |
| N2 | C1 | C2 | H11 | 62.1° | 61.5° |
| N2 | C1 | C2 | H12 | 178.4° | 178.4° |
| C1 | N2 | C4 | H16 | 62.0° | 179.3° |
| C1 | N2 | C4 | H17 | 178.4° | 60.6° |
| C1 | N2 | C5 | H18 | 59.7° | 43.2° |
| C1 | N2 | C5 | H19 | 178.1° | 163.2° |
| C2 | N1 | C9 | C3 | 121.9° | 123.9° |
| C2 | N1 | C9 | C10 | 173.8° | 170.0° |
| C2 | N1 | C3 | C4 | 57.9° | 59.3° |
| N1 | C2 | C1 | H7 | 62.1° | 61.6° |
| N1 | C2 | C1 | H8 | 178.4° | 178.3° |
| N1 | C2 | H11 | H12 | 119.3° | 120.0° |
| C2 | N1 | C3 | H14 | 62.3° | 179.3° |
| C2 | N1 | C3 | H15 | 178.0° | 60.7° |
| C2 | N1 | C9 | H26 | 53.1° | 50.0° |
| C2 | N1 | C9 | H27 | 65.5° | 70.0° |
| C5 | N2 | C4 | C3 | 179.8° | 176.9° |
| C5 | N2 | C1 | H7 | 59.3° | 63.2° |
| C5 | N2 | C1 | H8 | 60.2° | 56.9° |
| C5 | N2 | C4 | H16 | 60.0° | 56.8° |
| C5 | N2 | C4 | H17 | 59.6° | 63.2° |
| N2 | C5 | H18 | H19 | 117.6° | 120.0° |
| N2 | C5 | C6 | H20 | 36.0° | 175.5° |
| N2 | C5 | C6 | H21 | 155.8° | 55.6° |
| N2 | C4 | C3 | N1 | 59.6° | 58.3° |
| N2 | C4 | C3 | H16 | 120.2° | 120.0° |
| N2 | C4 | C3 | H17 | 120.2° | 120.0° |
| C4 | N2 | C1 | H7 | 62.8° | 60.6° |
| C4 | N2 | C1 | H8 | 177.7° | 179.3° |
| N2 | C4 | C3 | H14 | 60.6° | 178.4° |
| N2 | C4 | C3 | H15 | 179.7° | 61.6° |
| N2 | C4 | H16 | H17 | 119.4° | 120.0° |
| C4 | N2 | C5 | H18 | 61.0° | 80.6° |
| C4 | N2 | C5 | H19 | 57.5° | 39.4° |
| N1 | C9 | C10 | H26 | 120.7° | 120.0° |
| N1 | C9 | C10 | H27 | 120.7° | 120.0° |
| C9 | N1 | C3 | C4 | 179.3° | 176.8° |
| N1 | C9 | C10 | C15 | 72.3° | 90.0° |
| N1 | C9 | C10 | C11 | 107.9° | 89.8° |
| C9 | N1 | C2 | H11 | 60.2° | 63.2° |
| C9 | N1 | C2 | H12 | 59.3° | 56.8° |
| C9 | N1 | C3 | H14 | 60.5° | 56.7° |
| C9 | N1 | C3 | H15 | 59.2° | 63.3° |
| N1 | C9 | H26 | H27 | 117.8° | 120.0° |
| C3 | N1 | C9 | C10 | 51.9° | 66.2° |
| N1 | C3 | C4 | H14 | 120.2° | 120.1° |
| N1 | C3 | C4 | H15 | 120.2° | 120.0° |
| C3 | N1 | C2 | H11 | 63.0° | 60.7° |
| C3 | N1 | C2 | H12 | 177.4° | 179.3° |
| N1 | C3 | H14 | H15 | 119.5° | 120.0° |
| N1 | C3 | C4 | H16 | 60.6° | 178.3° |
| N1 | C3 | C4 | H17 | 179.8° | 61.6° |
| C3 | N1 | C9 | H26 | 68.8° | 173.8° |
| C3 | N1 | C9 | H27 | 172.6° | 53.9° |
| C9 | C10 | C15 | C11 | 179.8° | 179.8° |
| C9 | C10 | C15 | C14 | 179.9° | 179.8° |
| C9 | C10 | C11 | C12 | 179.5° | 179.7° |
| C9 | C10 | C11 | H3 | 0.5° | 0.2° |
| C9 | C10 | C15 | H10 | 0.1° | 0.3° |
| C10 | C9 | H26 | H27 | 117.9° | 120.0° |
| C4 | C3 | H14 | H15 | 119.5° | 120.0° |
| C3 | C4 | H16 | H17 | 119.4° | 120.0° |
| C10 | C15 | C14 | H10 | 180.0° | 179.9° |
| C15 | C10 | C11 | C12 | 0.3° | 0.1° |
| C10 | C15 | C14 | C13 | 0.2° | 0.0° |
| C15 | C10 | C11 | H3 | 179.7° | 180.0° |
| C10 | C15 | C14 | H4 | 179.8° | 180.0° |
| C15 | C10 | C9 | H26 | 167.0° | 150.0° |
| C15 | C10 | C9 | H27 | 48.4° | 30.0° |
| C11 | C10 | C15 | C14 | 0.0° | 0.0° |
| C10 | C11 | C12 | H3 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.5° | 0.1° |
| C10 | C11 | C12 | O3 | 179.9° | 179.9° |
| C11 | C10 | C15 | H10 | 180.0° | 179.9° |
| C11 | C10 | C9 | H26 | 12.8° | 30.3° |
| C11 | C10 | C9 | H27 | 131.4° | 150.2° |
| C19 | C18 | C17 | H5 | 180.0° | 180.0° |
| C18 | C19 | C20 | H6 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.0° | 0.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.2° |
| C19 | C18 | C17 | H1 | 180.0° | 179.7° |
| C18 | C19 | C20 | H13 | 179.9° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C18 | C17 | C16 | H1 | 180.0° | 179.7° |
| C18 | C17 | C16 | C21 | 0.1° | 0.3° |
| C18 | C17 | C16 | O3 | 179.8° | 179.8° |
| C17 | C18 | C19 | H6 | 179.9° | 180.0° |
| C15 | C14 | C13 | H4 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.0° | 0.0° |
| C15 | C14 | C13 | H9 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C11 | C12 | C13 | O3 | 179.4° | 180.0° |
| C11 | C12 | O3 | C16 | 1.0° | 0.1° |
| C11 | C12 | C13 | H9 | 179.7° | 179.9° |
| C19 | C20 | C21 | H13 | 180.0° | 179.7° |
| C19 | C20 | C21 | C16 | 0.0° | 0.5° |
| C19 | C20 | C21 | H2 | 180.0° | 180.0° |
| C20 | C19 | C18 | H5 | 179.9° | 180.0° |
| C17 | C16 | C21 | C20 | 0.1° | 0.5° |
| C17 | C16 | O3 | C12 | 79.1° | 86.0° |
| C17 | C16 | C21 | O3 | 179.7° | 180.0° |
| C17 | C16 | C21 | H2 | 180.0° | 180.0° |
| C16 | C17 | C18 | H5 | 180.0° | 180.0° |
| C20 | C21 | C16 | H2 | 180.0° | 179.5° |
| C20 | C21 | C16 | O3 | 179.8° | 179.5° |
| C21 | C20 | C19 | H6 | 179.9° | 179.8° |
| C14 | C13 | C12 | H9 | 180.0° | 179.9° |
| C14 | C13 | C12 | O3 | 179.7° | 180.0° |
| C13 | C14 | C15 | H10 | 179.8° | 180.0° |
| C13 | C12 | O3 | C16 | 179.7° | 179.9° |
| C13 | C12 | C11 | H3 | 179.5° | 180.0° |
| C12 | C13 | C14 | H4 | 180.0° | 179.9° |
| C12 | O3 | C16 | C21 | 100.7° | 94.0° |
| O3 | C12 | C11 | H3 | 0.1° | 0.0° |
| O3 | C12 | C13 | H9 | 0.3° | 0.1° |
| C21 | C16 | C17 | H1 | 179.9° | 180.0° |
| C16 | C21 | C20 | H13 | 180.0° | 179.7° |
| O3 | C16 | C17 | H1 | 0.2° | 0.0° |
| O3 | C16 | C21 | H2 | 0.2° | 0.0° |
| H1 | C17 | C18 | H5 | 0.0° | 0.3° |
| H2 | C21 | C20 | H13 | 0.0° | 0.3° |
| H4 | C14 | C13 | H9 | 0.0° | 0.0° |
| H4 | C14 | C15 | H10 | 0.2° | 0.1° |
| H5 | C18 | C19 | H6 | 0.1° | 0.0° |
| H6 | C19 | C20 | H13 | 0.1° | 0.0° |
| H7 | C1 | C2 | H11 | 177.7° | 178.5° |
| H7 | C1 | C2 | H12 | 58.1° | 58.4° |
| H8 | C1 | C2 | H11 | 58.1° | 58.4° |
| H8 | C1 | C2 | H12 | 61.4° | 61.7° |
| H14 | C3 | C4 | H16 | 179.2° | 61.6° |
| H14 | C3 | C4 | H17 | 59.6° | 58.5° |
| H15 | C3 | C4 | H16 | 59.5° | 58.4° |
| H15 | C3 | C4 | H17 | 60.1° | 178.4° |
| H18 | C5 | C6 | H20 | 84.8° | 55.6° |
| H18 | C5 | C6 | H21 | 35.0° | 64.4° |
| H19 | C5 | C6 | H20 | 156.8° | 64.5° |
| H19 | C5 | C6 | H21 | 83.5° | 175.6° |
| H22 | C7 | C8 | H24 | 178.8° | 55.0° |
| H22 | C7 | C8 | H25 | 59.7° | 65.0° |
| H23 | C7 | C8 | H24 | 59.0° | 65.0° |
| H23 | C7 | C8 | H25 | 60.2° | 175.0° |
| H24 | C8 | O2 | H30 | 59.6° | 60.0° |
| H25 | C8 | O2 | H30 | 59.6° | 60.0° |
