HOF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | O2 | sing | 1.45Å | 1.45Å | |
| O2 | C12 | sing | 1.35Å | 1.33Å | |
| O3 | C12 | doub | 1.21Å | 1.21Å | |
| C12 | C11 | sing | 1.48Å | 1.49Å | |
| C11 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | N1 | sing | 1.46Å | 1.47Å | |
| O4 | C6 | doub | 1.21Å | 1.21Å | |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C6 | N2 | sing | 1.35Å | 1.35Å | |
| C6 | O1 | sing | 1.35Å | 1.35Å | |
| N2 | C5 | sing | 1.47Å | 1.46Å | |
| O1 | C7 | sing | 1.45Å | 1.46Å | |
| N1 | C1 | sing | 1.47Å | 1.47Å | |
| N1 | C3 | sing | 1.35Å | 1.36Å | |
| C4 | C5 | sing | 1.53Å | 1.61Å | |
| C4 | C19 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.51Å | 1.53Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | sing | 1.50Å | 1.47Å | |
| C5 | C16 | sing | 1.50Å | 1.50Å | |
| C3 | O5 | doub | 1.21Å | 1.23Å | |
| C17 | C16 | doub | 1.29Å | 1.31Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C17 | H21 | sing | 1.08Å | 1.08Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | O2 | C12 | 116.6° | 117.0° |
| O2 | C13 | H14 | 109.5° | 109.5° |
| O2 | C13 | H15 | 109.5° | 109.4° |
| O2 | C13 | H16 | 109.4° | 109.5° |
| O2 | C12 | O3 | 122.8° | 120.0° |
| O2 | C12 | C11 | 113.5° | 120.0° |
| O3 | C12 | C11 | 123.6° | 120.0° |
| C12 | C11 | C10 | 118.5° | 120.1° |
| C12 | C11 | C14 | 123.2° | 120.2° |
| C10 | C11 | C14 | 118.3° | 119.7° |
| C11 | C10 | C9 | 120.7° | 119.9° |
| C11 | C10 | H13 | 119.7° | 120.0° |
| C11 | C14 | C15 | 120.7° | 119.9° |
| C11 | C14 | H17 | 119.7° | 120.1° |
| C10 | C9 | C8 | 121.3° | 120.1° |
| C10 | C9 | H12 | 119.4° | 119.9° |
| C9 | C10 | H13 | 119.6° | 120.1° |
| C14 | C15 | C8 | 120.9° | 120.1° |
| C15 | C14 | H17 | 119.7° | 120.0° |
| C14 | C15 | H18 | 119.6° | 120.0° |
| C9 | C8 | C15 | 118.2° | 120.3° |
| C9 | C8 | C7 | 120.4° | 119.8° |
| C8 | C9 | H12 | 119.4° | 119.9° |
| C15 | C8 | C7 | 121.4° | 119.9° |
| C8 | C15 | H18 | 119.6° | 119.9° |
| C2 | N1 | C1 | 111.6° | 120.0° |
| C2 | N1 | C3 | 127.3° | 120.0° |
| N1 | C2 | H4 | 109.5° | 109.4° |
| N1 | C2 | H5 | 109.4° | 109.5° |
| N1 | C2 | H6 | 109.4° | 109.5° |
| O4 | C6 | N2 | 124.0° | 120.0° |
| O4 | C6 | O1 | 123.0° | 120.0° |
| C8 | C7 | O1 | 112.4° | 109.5° |
| C8 | C7 | H10 | 108.7° | 109.5° |
| C8 | C7 | H11 | 108.7° | 109.5° |
| N2 | C6 | O1 | 112.9° | 120.0° |
| C6 | N2 | C5 | 124.9° | 120.0° |
| C6 | N2 | H9 | 117.6° | 120.0° |
| C6 | O1 | C7 | 117.4° | 117.0° |
| N2 | C5 | C4 | 114.2° | 109.3° |
| N2 | C5 | C16 | 107.4° | 109.4° |
| N2 | C5 | H8 | 108.4° | 109.3° |
| C5 | N2 | H9 | 117.5° | 120.0° |
| O1 | C7 | H10 | 108.7° | 109.4° |
| O1 | C7 | H11 | 108.8° | 109.5° |
| C1 | N1 | C3 | 121.1° | 120.0° |
| N1 | C1 | H1 | 109.5° | 109.4° |
| N1 | C1 | H2 | 109.4° | 109.5° |
| N1 | C1 | H3 | 109.4° | 109.5° |
| N1 | C3 | C4 | 123.9° | 120.0° |
| N1 | C3 | O5 | 118.5° | 119.9° |
| C5 | C4 | C19 | 110.9° | 108.4° |
| C5 | C4 | C3 | 116.6° | 109.6° |
| C4 | C5 | C16 | 112.2° | 110.2° |
| C5 | C4 | H7 | 106.3° | 109.6° |
| C4 | C5 | H8 | 106.6° | 109.3° |
| C19 | C4 | C3 | 108.4° | 109.7° |
| C4 | C19 | C18 | 113.4° | 108.4° |
| C19 | C4 | H7 | 107.1° | 109.6° |
| C4 | C19 | H25 | 108.5° | 109.6° |
| C4 | C19 | H26 | 108.5° | 109.6° |
| C4 | C3 | O5 | 117.5° | 120.0° |
| C3 | C4 | H7 | 107.1° | 109.8° |
| C19 | C18 | C17 | 109.9° | 110.2° |
| C19 | C18 | H23 | 109.4° | 109.4° |
| C19 | C18 | H24 | 109.3° | 109.3° |
| C18 | C19 | H25 | 108.5° | 109.7° |
| C18 | C19 | H26 | 108.5° | 109.7° |
| C18 | C17 | C16 | 121.0° | 124.1° |
| C18 | C17 | H21 | 119.5° | 118.0° |
| C17 | C18 | H23 | 109.3° | 109.4° |
| C17 | C18 | H24 | 109.4° | 109.4° |
| C5 | C16 | C17 | 122.1° | 124.1° |
| C16 | C5 | H8 | 107.8° | 109.4° |
| C5 | C16 | H19 | 118.9° | 118.0° |
| C17 | C16 | H19 | 118.9° | 117.9° |
| C16 | C17 | H21 | 119.5° | 118.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H4 | C2 | H6 | 109.5° | 109.5° |
| H5 | C2 | H6 | 109.5° | 109.5° |
| H10 | C7 | H11 | 109.5° | 109.4° |
| H14 | C13 | H15 | 109.4° | 109.5° |
| H14 | C13 | H16 | 109.5° | 109.5° |
| H15 | C13 | H16 | 109.5° | 109.5° |
| H23 | C18 | H24 | 109.5° | 109.2° |
| H25 | C19 | H26 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | O2 | C12 | O3 | 6.6° | 0.0° |
| C13 | O2 | C12 | C11 | 175.8° | 180.0° |
| O2 | C13 | H14 | H15 | 120.0° | 119.9° |
| O2 | C13 | H14 | H16 | 120.0° | 120.0° |
| O2 | C13 | H15 | H16 | 120.0° | 120.0° |
| O2 | C12 | O3 | C11 | 177.4° | 180.0° |
| O2 | C12 | C11 | C10 | 155.2° | 180.0° |
| O2 | C12 | C11 | C14 | 24.9° | 0.0° |
| C12 | O2 | C13 | H14 | 180.0° | 60.0° |
| C12 | O2 | C13 | H15 | 60.0° | 60.0° |
| C12 | O2 | C13 | H16 | 60.0° | 180.0° |
| O3 | C12 | C11 | C10 | 22.4° | 0.0° |
| O3 | C12 | C11 | C14 | 157.5° | 180.0° |
| C12 | C11 | C10 | C14 | 179.9° | 180.0° |
| C12 | C11 | C10 | C9 | 179.6° | 180.0° |
| C12 | C11 | C14 | C15 | 179.3° | 179.7° |
| C12 | C11 | C10 | H13 | 0.4° | 0.0° |
| C12 | C11 | C14 | H17 | 0.7° | 0.0° |
| C11 | C10 | C9 | H13 | 180.0° | 180.0° |
| C10 | C11 | C14 | C15 | 0.8° | 0.2° |
| C11 | C10 | C9 | C8 | 0.6° | 0.0° |
| C11 | C10 | C9 | H12 | 179.4° | 180.0° |
| C10 | C11 | C14 | H17 | 179.2° | 180.0° |
| C14 | C11 | C10 | C9 | 0.6° | 0.0° |
| C11 | C14 | C15 | H17 | 180.0° | 179.7° |
| C11 | C14 | C15 | C8 | 0.1° | 0.5° |
| C14 | C11 | C10 | H13 | 179.4° | 180.0° |
| C11 | C14 | C15 | H18 | 179.9° | 180.0° |
| C10 | C9 | C8 | H12 | 180.0° | 179.9° |
| C10 | C9 | C8 | C15 | 1.5° | 0.3° |
| C10 | C9 | C8 | C7 | 179.6° | 180.0° |
| C14 | C15 | C8 | C9 | 1.2° | 0.5° |
| C14 | C15 | C8 | H18 | 180.0° | 179.5° |
| C14 | C15 | C8 | C7 | 179.3° | 179.7° |
| C9 | C8 | C15 | C7 | 178.1° | 179.8° |
| C9 | C8 | C7 | O1 | 79.2° | 90.0° |
| C9 | C8 | C7 | H10 | 41.3° | 30.0° |
| C9 | C8 | C7 | H11 | 160.4° | 150.0° |
| C8 | C9 | C10 | H13 | 179.4° | 180.0° |
| C9 | C8 | C15 | H18 | 178.8° | 180.0° |
| C15 | C8 | C7 | O1 | 102.8° | 90.3° |
| C15 | C8 | C7 | H10 | 136.8° | 149.7° |
| C15 | C8 | C7 | H11 | 17.7° | 29.7° |
| C15 | C8 | C9 | H12 | 178.5° | 179.7° |
| C8 | C15 | C14 | H17 | 179.9° | 179.7° |
| C2 | N1 | C1 | C3 | 179.4° | 180.0° |
| C2 | N1 | C3 | C4 | 1.1° | 175.0° |
| C2 | N1 | C3 | O5 | 179.0° | 5.0° |
| C2 | N1 | C1 | H1 | 180.0° | 4.6° |
| C2 | N1 | C1 | H2 | 60.0° | 124.7° |
| C2 | N1 | C1 | H3 | 60.0° | 115.4° |
| N1 | C2 | H4 | H5 | 120.0° | 119.9° |
| N1 | C2 | H4 | H6 | 120.0° | 120.0° |
| N1 | C2 | H5 | H6 | 120.0° | 120.0° |
| O4 | C6 | N2 | O1 | 178.2° | 180.0° |
| O4 | C6 | N2 | C5 | 124.9° | 0.1° |
| O4 | C6 | O1 | C7 | 35.9° | 0.0° |
| O4 | C6 | N2 | H9 | 55.1° | 180.0° |
| C8 | C7 | O1 | C6 | 91.8° | 180.0° |
| C8 | C7 | O1 | H10 | 120.4° | 120.0° |
| C8 | C7 | O1 | H11 | 120.4° | 120.0° |
| C8 | C7 | H10 | H11 | 118.6° | 120.0° |
| C7 | C8 | C9 | H12 | 0.4° | 0.1° |
| C7 | C8 | C15 | H18 | 0.7° | 0.2° |
| C6 | N2 | C5 | H9 | 180.0° | 180.0° |
| N2 | C6 | O1 | C7 | 145.9° | 180.0° |
| C6 | N2 | C5 | C4 | 147.4° | 155.0° |
| C6 | N2 | C5 | C16 | 22.2° | 84.3° |
| C6 | N2 | C5 | H8 | 94.0° | 35.4° |
| O1 | C6 | N2 | C5 | 56.9° | 180.0° |
| O1 | C6 | N2 | H9 | 123.1° | 0.0° |
| C6 | O1 | C7 | H10 | 28.7° | 60.0° |
| C6 | O1 | C7 | H11 | 147.8° | 59.9° |
| N2 | C5 | C4 | C16 | 122.6° | 120.2° |
| N2 | C5 | C4 | H8 | 119.6° | 119.6° |
| N2 | C5 | C4 | C19 | 122.1° | 169.6° |
| N2 | C5 | C4 | C3 | 113.2° | 70.6° |
| N2 | C5 | C16 | H8 | 116.6° | 119.6° |
| N2 | C5 | C16 | C17 | 89.2° | 137.3° |
| N2 | C5 | C4 | H7 | 6.1° | 50.0° |
| N2 | C5 | C16 | H19 | 90.8° | 42.7° |
| O1 | C7 | H10 | H11 | 118.7° | 119.9° |
| C1 | N1 | C3 | C4 | 178.1° | 5.0° |
| C1 | N1 | C3 | O5 | 1.7° | 175.0° |
| N1 | C1 | H1 | H2 | 120.0° | 120.1° |
| N1 | C1 | H1 | H3 | 120.0° | 120.0° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | N1 | C2 | H4 | 180.0° | 90.0° |
| C1 | N1 | C2 | H5 | 60.0° | 150.0° |
| C1 | N1 | C2 | H6 | 60.0° | 30.0° |
| N1 | C3 | C4 | C5 | 163.4° | 152.5° |
| N1 | C3 | C4 | C19 | 70.8° | 88.6° |
| N1 | C3 | C4 | O5 | 179.9° | 180.0° |
| C3 | N1 | C1 | H1 | 0.6° | 175.4° |
| C3 | N1 | C1 | H2 | 120.7° | 55.3° |
| C3 | N1 | C1 | H3 | 119.4° | 64.6° |
| C3 | N1 | C2 | H4 | 0.7° | 90.0° |
| C3 | N1 | C2 | H5 | 119.3° | 30.0° |
| C3 | N1 | C2 | H6 | 120.7° | 150.0° |
| N1 | C3 | C4 | H7 | 44.5° | 32.0° |
| C5 | C4 | C19 | C3 | 129.1° | 119.7° |
| C5 | C4 | C19 | H7 | 115.6° | 119.6° |
| C5 | C4 | C3 | H7 | 118.8° | 120.5° |
| C5 | C4 | C19 | C18 | 43.5° | 67.4° |
| C4 | C5 | C16 | H8 | 117.0° | 120.2° |
| C5 | C4 | C3 | O5 | 16.5° | 27.6° |
| C4 | C5 | C16 | C17 | 37.2° | 17.1° |
| C4 | C5 | N2 | H9 | 32.6° | 25.0° |
| C4 | C5 | C16 | H19 | 142.8° | 162.9° |
| C5 | C4 | C19 | H25 | 164.1° | 172.9° |
| C5 | C4 | C19 | H26 | 77.1° | 52.3° |
| C19 | C4 | C3 | H7 | 115.3° | 120.6° |
| C4 | C19 | C18 | H25 | 120.6° | 119.7° |
| C4 | C19 | C18 | H26 | 120.6° | 119.7° |
| C4 | C19 | C18 | C17 | 56.7° | 49.5° |
| C19 | C4 | C5 | C16 | 0.4° | 49.4° |
| C19 | C4 | C3 | O5 | 109.4° | 91.4° |
| C19 | C4 | C5 | H8 | 118.2° | 70.8° |
| C4 | C19 | C18 | H23 | 63.4° | 169.7° |
| C4 | C19 | C18 | H24 | 176.7° | 70.8° |
| C4 | C19 | H25 | H26 | 118.2° | 120.5° |
| C3 | C4 | C19 | C18 | 172.6° | 172.9° |
| C3 | C4 | C5 | C16 | 124.2° | 169.1° |
| C3 | C4 | C5 | H8 | 6.4° | 48.9° |
| C3 | C4 | C19 | H25 | 66.8° | 53.2° |
| C3 | C4 | C19 | H26 | 52.0° | 67.4° |
| C19 | C18 | C17 | H23 | 120.1° | 120.2° |
| C19 | C18 | C17 | H24 | 120.1° | 120.2° |
| C19 | C18 | C17 | C16 | 21.8° | 17.2° |
| C18 | C19 | C4 | H7 | 72.1° | 52.2° |
| C19 | C18 | C17 | H21 | 158.1° | 162.9° |
| C19 | C18 | H23 | H24 | 119.8° | 119.6° |
| C18 | C19 | H25 | H26 | 118.2° | 120.6° |
| C18 | C17 | C16 | C5 | 25.9° | 0.5° |
| C18 | C17 | C16 | H21 | 180.0° | 179.9° |
| C18 | C17 | C16 | H19 | 154.1° | 179.5° |
| C17 | C18 | H23 | H24 | 119.8° | 119.7° |
| C17 | C18 | C19 | H25 | 177.2° | 169.2° |
| C17 | C18 | C19 | H26 | 63.9° | 70.2° |
| C5 | C16 | C17 | H19 | 180.0° | 180.0° |
| C16 | C5 | C4 | H7 | 116.5° | 70.2° |
| C16 | C5 | N2 | H9 | 157.7° | 95.7° |
| C5 | C16 | C17 | H21 | 154.2° | 179.6° |
| O5 | C3 | C4 | H7 | 135.3° | 148.0° |
| C17 | C16 | C5 | H8 | 154.2° | 103.1° |
| C16 | C17 | C18 | H23 | 98.2° | 137.4° |
| C16 | C17 | C18 | H24 | 141.9° | 103.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C2 | H5 | H6 | 120.0° | 120.1° |
| H7 | C4 | C5 | H8 | 125.7° | 169.5° |
| H7 | C4 | C19 | H25 | 48.5° | 67.5° |
| H7 | C4 | C19 | H26 | 167.3° | 171.9° |
| H8 | C5 | N2 | H9 | 86.0° | 144.6° |
| H8 | C5 | C16 | H19 | 25.8° | 76.9° |
| H12 | C9 | C10 | H13 | 0.6° | 0.1° |
| H14 | C13 | H15 | H16 | 120.0° | 120.0° |
| H17 | C14 | C15 | H18 | 0.1° | 0.2° |
| H19 | C16 | C17 | H21 | 25.9° | 0.4° |
| H21 | C17 | C18 | H23 | 81.8° | 42.7° |
| H21 | C17 | C18 | H24 | 38.1° | 76.9° |
| H23 | C18 | C19 | H25 | 57.2° | 70.6° |
| H23 | C18 | C19 | H26 | 176.0° | 50.0° |
| H24 | C18 | C19 | H25 | 62.7° | 48.9° |
| H24 | C18 | C19 | H26 | 56.1° | 169.5° |
