HFN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C20 | sing | 1.40Å | 1.32Å | |
| O3 | C21 | sing | 1.43Å | 1.41Å | |
| C20 | C19 | sing | 1.53Å | 1.56Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C20 | F3 | sing | 1.40Å | 1.36Å | |
| C19 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | N2 | sing | 1.40Å | 1.37Å | Aromatic |
| N1 | C2 | sing | 1.36Å | 1.35Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| N2 | C3 | doub | 1.31Å | 1.34Å | Aromatic |
| F1 | C15 | sing | 1.35Å | 1.35Å | |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C2 | sing | 1.48Å | 1.50Å | |
| C12 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.37Å | Aromatic |
| C3 | C1 | sing | 1.41Å | 1.41Å | Aromatic |
| C3 | C18 | sing | 1.51Å | 1.50Å | |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C5 | sing | 1.48Å | 1.47Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | N3 | sing | 1.40Å | 1.39Å | |
| C9 | O1 | sing | 1.36Å | 1.37Å | |
| N3 | C11 | sing | 1.35Å | 1.32Å | |
| O1 | C10 | sing | 1.43Å | 1.45Å | |
| C11 | C10 | sing | 1.51Å | 1.53Å | |
| C11 | O2 | doub | 1.21Å | 1.20Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| O3 | H11 | sing | 0.97Å | 0.95Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C20 | C19 | 109.9° | 109.5° |
| F2 | C20 | C21 | 108.8° | 109.5° |
| F2 | C20 | F3 | 108.2° | 109.4° |
| O3 | C21 | C20 | 111.5° | 109.5° |
| O3 | C21 | H9 | 109.0° | 109.5° |
| O3 | C21 | H10 | 109.0° | 109.5° |
| C21 | O3 | H11 | 109.5° | 114.0° |
| C19 | C20 | C21 | 114.1° | 109.5° |
| C19 | C20 | F3 | 111.0° | 109.5° |
| C20 | C19 | N1 | 110.6° | 109.4° |
| C20 | C19 | H12 | 109.2° | 109.4° |
| C20 | C19 | H13 | 109.2° | 109.5° |
| C21 | C20 | F3 | 104.7° | 109.5° |
| C20 | C21 | H9 | 109.0° | 109.5° |
| C20 | C21 | H10 | 109.0° | 109.5° |
| C19 | N1 | N2 | 116.2° | 126.0° |
| C19 | N1 | C2 | 131.6° | 126.0° |
| N1 | C19 | H12 | 109.2° | 109.5° |
| N1 | C19 | H13 | 109.2° | 109.5° |
| N2 | N1 | C2 | 111.6° | 108.1° |
| N1 | N2 | C3 | 105.6° | 109.1° |
| N1 | C2 | C12 | 122.9° | 126.5° |
| N1 | C2 | C1 | 107.0° | 107.0° |
| C16 | C17 | C12 | 119.1° | 119.9° |
| C17 | C16 | C15 | 118.0° | 120.1° |
| C16 | C17 | H8 | 120.5° | 120.1° |
| C17 | C16 | H17 | 121.0° | 120.0° |
| C17 | C12 | C2 | 120.1° | 120.1° |
| C17 | C12 | C13 | 121.5° | 119.8° |
| C12 | C17 | H8 | 120.5° | 120.1° |
| C16 | C15 | F1 | 118.5° | 119.9° |
| C16 | C15 | C14 | 123.6° | 120.3° |
| C15 | C16 | H17 | 121.0° | 119.9° |
| N2 | C3 | C1 | 109.6° | 108.5° |
| N2 | C3 | C18 | 121.6° | 125.8° |
| F1 | C15 | C14 | 117.9° | 119.9° |
| C15 | C14 | C13 | 118.0° | 120.1° |
| C15 | C14 | H18 | 121.0° | 120.0° |
| C2 | C12 | C13 | 118.4° | 120.1° |
| C12 | C2 | C1 | 130.1° | 126.5° |
| C12 | C13 | C14 | 119.8° | 119.9° |
| C12 | C13 | H7 | 120.1° | 120.0° |
| C2 | C1 | C3 | 106.2° | 107.3° |
| C2 | C1 | C5 | 130.2° | 126.3° |
| C1 | C3 | C18 | 128.7° | 125.7° |
| C3 | C1 | C5 | 123.5° | 126.3° |
| C3 | C18 | H14 | 109.5° | 109.4° |
| C3 | C18 | H15 | 109.5° | 109.5° |
| C3 | C18 | H16 | 109.4° | 109.5° |
| C14 | C13 | H7 | 120.1° | 120.1° |
| C13 | C14 | H18 | 121.0° | 119.9° |
| C1 | C5 | C6 | 122.0° | 120.0° |
| C1 | C5 | C4 | 117.1° | 120.0° |
| C6 | C5 | C4 | 120.6° | 119.9° |
| C5 | C6 | C7 | 118.5° | 120.1° |
| C5 | C6 | H3 | 120.7° | 119.9° |
| C5 | C4 | C8 | 121.7° | 119.7° |
| C5 | C4 | H2 | 119.2° | 120.2° |
| C6 | C7 | C9 | 119.5° | 120.0° |
| C7 | C6 | H3 | 120.8° | 119.9° |
| C6 | C7 | H4 | 120.2° | 120.0° |
| C4 | C8 | C9 | 117.8° | 120.1° |
| C4 | C8 | N3 | 120.7° | 120.7° |
| C8 | C4 | H2 | 119.2° | 120.1° |
| C7 | C9 | C8 | 121.9° | 120.1° |
| C7 | C9 | O1 | 120.6° | 120.5° |
| C9 | C7 | H4 | 120.3° | 119.9° |
| C9 | C8 | N3 | 121.5° | 119.3° |
| C8 | C9 | O1 | 117.4° | 119.4° |
| C8 | N3 | C11 | 122.4° | 119.0° |
| C8 | N3 | H1 | 118.8° | 120.5° |
| C9 | O1 | C10 | 118.1° | 116.7° |
| N3 | C11 | C10 | 116.6° | 119.7° |
| N3 | C11 | O2 | 121.7° | 120.2° |
| C11 | N3 | H1 | 118.8° | 120.5° |
| O1 | C10 | C11 | 112.9° | 109.6° |
| O1 | C10 | H5 | 108.6° | 109.5° |
| O1 | C10 | H6 | 108.6° | 109.4° |
| C10 | C11 | O2 | 121.6° | 120.1° |
| C11 | C10 | H5 | 108.6° | 109.5° |
| C11 | C10 | H6 | 108.6° | 109.4° |
| H5 | C10 | H6 | 109.5° | 109.4° |
| H9 | C21 | H10 | 109.5° | 109.5° |
| H12 | C19 | H13 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.4° | 109.5° |
| H14 | C18 | H16 | 109.5° | 109.5° |
| H15 | C18 | H16 | 109.4° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C20 | C21 | O3 | 66.2° | 60.0° |
| F2 | C20 | C19 | C21 | 122.4° | 120.0° |
| F2 | C20 | C19 | F3 | 119.6° | 119.9° |
| F2 | C20 | C21 | F3 | 115.5° | 119.9° |
| F2 | C20 | C19 | N1 | 170.3° | 60.0° |
| F2 | C20 | C21 | H9 | 54.1° | 59.9° |
| F2 | C20 | C21 | H10 | 173.5° | 180.0° |
| F2 | C20 | C19 | H12 | 69.5° | 179.9° |
| F2 | C20 | C19 | H13 | 50.2° | 60.0° |
| O3 | C21 | C20 | C19 | 56.8° | 60.0° |
| O3 | C21 | C20 | H9 | 120.3° | 120.0° |
| O3 | C21 | C20 | H10 | 120.3° | 120.0° |
| O3 | C21 | C20 | F3 | 178.4° | 180.0° |
| O3 | C21 | H9 | H10 | 119.1° | 120.0° |
| C19 | C20 | C21 | F3 | 121.5° | 120.0° |
| C20 | C19 | N1 | H12 | 120.2° | 119.9° |
| C20 | C19 | N1 | H13 | 120.1° | 120.0° |
| C20 | C19 | N1 | N2 | 79.7° | 90.1° |
| C20 | C19 | N1 | C2 | 89.8° | 90.3° |
| C19 | C20 | C21 | H9 | 177.1° | 180.0° |
| C19 | C20 | C21 | H10 | 63.4° | 60.0° |
| C20 | C19 | H12 | H13 | 119.5° | 120.0° |
| C21 | C20 | C19 | N1 | 67.2° | 180.0° |
| C20 | C21 | H9 | H10 | 119.1° | 120.0° |
| C20 | C21 | O3 | H11 | 180.0° | 180.0° |
| C21 | C20 | C19 | H12 | 52.9° | 60.0° |
| C21 | C20 | C19 | H13 | 172.6° | 60.0° |
| F3 | C20 | C19 | N1 | 50.7° | 60.0° |
| F3 | C20 | C21 | H9 | 61.4° | 60.0° |
| F3 | C20 | C21 | H10 | 58.1° | 60.1° |
| F3 | C20 | C19 | H12 | 170.9° | 60.0° |
| F3 | C20 | C19 | H13 | 69.4° | 180.0° |
| C19 | N1 | N2 | C2 | 171.6° | 179.7° |
| C19 | N1 | N2 | C3 | 170.5° | 179.7° |
| C19 | N1 | C2 | C12 | 10.7° | 0.3° |
| C19 | N1 | C2 | C1 | 169.5° | 179.7° |
| N1 | C19 | H12 | H13 | 119.5° | 120.1° |
| N2 | N1 | C2 | C12 | 179.3° | 180.0° |
| N2 | N1 | C2 | C1 | 0.4° | 0.0° |
| N1 | N2 | C3 | C1 | 1.3° | 0.0° |
| N1 | N2 | C3 | C18 | 179.2° | 180.0° |
| N2 | N1 | C19 | H12 | 40.4° | 150.0° |
| N2 | N1 | C19 | H13 | 160.1° | 29.9° |
| N1 | C2 | C12 | C17 | 52.5° | 45.0° |
| C2 | N1 | N2 | C3 | 1.1° | 0.0° |
| N1 | C2 | C12 | C1 | 179.7° | 180.0° |
| N1 | C2 | C12 | C13 | 128.4° | 135.1° |
| N1 | C2 | C1 | C3 | 0.4° | 0.0° |
| N1 | C2 | C1 | C5 | 175.8° | 180.0° |
| C2 | N1 | C19 | H12 | 150.0° | 29.6° |
| C2 | N1 | C19 | H13 | 30.3° | 149.7° |
| C16 | C17 | C12 | H8 | 180.0° | 179.3° |
| C17 | C16 | C15 | H17 | 180.0° | 179.3° |
| C17 | C16 | C15 | F1 | 177.9° | 179.5° |
| C17 | C16 | C15 | C14 | 1.9° | 0.5° |
| C16 | C17 | C12 | C2 | 179.3° | 179.5° |
| C16 | C17 | C12 | C13 | 0.2° | 0.5° |
| C12 | C17 | C16 | C15 | 0.9° | 0.7° |
| C17 | C12 | C2 | C13 | 179.1° | 180.0° |
| C17 | C12 | C2 | C1 | 127.1° | 135.0° |
| C17 | C12 | C13 | C14 | 0.5° | 0.0° |
| C17 | C12 | C13 | H7 | 179.6° | 179.7° |
| C12 | C17 | C16 | H17 | 179.1° | 180.0° |
| C16 | C15 | F1 | C14 | 179.8° | 179.9° |
| C16 | C15 | C14 | C13 | 1.6° | 0.1° |
| C15 | C16 | C17 | H8 | 179.1° | 180.0° |
| C16 | C15 | C14 | H18 | 178.4° | 180.0° |
| N2 | C3 | C1 | C2 | 1.1° | 0.0° |
| N2 | C3 | C1 | C18 | 177.7° | 180.0° |
| N2 | C3 | C1 | C5 | 175.4° | 180.0° |
| N2 | C3 | C18 | H14 | 0.0° | 90.0° |
| N2 | C3 | C18 | H15 | 120.0° | 150.1° |
| N2 | C3 | C18 | H16 | 120.0° | 30.0° |
| F1 | C15 | C14 | C13 | 178.1° | 180.0° |
| F1 | C15 | C16 | H17 | 2.1° | 0.2° |
| F1 | C15 | C14 | H18 | 1.9° | 0.1° |
| C15 | C14 | C13 | C12 | 0.4° | 0.3° |
| C15 | C14 | C13 | H18 | 180.0° | 179.9° |
| C15 | C14 | C13 | H7 | 179.6° | 180.0° |
| C14 | C15 | C16 | H17 | 178.1° | 179.7° |
| C12 | C2 | C1 | C3 | 179.9° | 180.0° |
| C2 | C12 | C13 | C14 | 179.6° | 180.0° |
| C12 | C2 | C1 | C5 | 3.9° | 0.0° |
| C2 | C12 | C13 | H7 | 0.5° | 0.3° |
| C2 | C12 | C17 | H8 | 0.7° | 0.2° |
| C13 | C12 | C2 | C1 | 52.0° | 45.0° |
| C12 | C13 | C14 | H7 | 180.0° | 179.7° |
| C13 | C12 | C17 | H8 | 179.8° | 179.7° |
| C12 | C13 | C14 | H18 | 179.6° | 179.8° |
| C2 | C1 | C3 | C5 | 176.5° | 180.0° |
| C2 | C1 | C3 | C18 | 178.8° | 180.0° |
| C2 | C1 | C5 | C6 | 48.5° | 65.0° |
| C2 | C1 | C5 | C4 | 137.3° | 114.9° |
| C3 | C1 | C5 | C6 | 127.2° | 115.0° |
| C3 | C1 | C5 | C4 | 47.0° | 65.0° |
| C1 | C3 | C18 | H14 | 177.4° | 90.0° |
| C1 | C3 | C18 | H15 | 57.4° | 29.9° |
| C1 | C3 | C18 | H16 | 62.5° | 150.0° |
| C18 | C3 | C1 | C5 | 2.3° | 0.0° |
| C3 | C18 | H14 | H15 | 120.0° | 120.0° |
| C3 | C18 | H14 | H16 | 120.0° | 120.0° |
| C3 | C18 | H15 | H16 | 120.0° | 120.0° |
| C1 | C5 | C6 | C4 | 174.0° | 179.9° |
| C1 | C5 | C6 | C7 | 174.3° | 180.0° |
| C1 | C5 | C4 | C8 | 174.1° | 180.0° |
| C1 | C5 | C4 | H2 | 6.0° | 0.1° |
| C1 | C5 | C6 | H3 | 5.7° | 0.1° |
| C5 | C6 | C7 | H3 | 180.0° | 179.9° |
| C6 | C5 | C4 | C8 | 0.2° | 0.1° |
| C5 | C6 | C7 | C9 | 1.0° | 0.1° |
| C6 | C5 | C4 | H2 | 179.8° | 180.0° |
| C5 | C6 | C7 | H4 | 179.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.4° | 0.1° |
| C5 | C4 | C8 | H2 | 180.0° | 179.9° |
| C5 | C4 | C8 | C9 | 0.1° | 0.1° |
| C5 | C4 | C8 | N3 | 178.3° | 179.9° |
| C4 | C5 | C6 | H3 | 179.6° | 180.0° |
| C6 | C7 | C9 | H4 | 180.0° | 179.9° |
| C6 | C7 | C9 | C8 | 1.2° | 0.1° |
| C6 | C7 | C9 | O1 | 176.5° | 179.8° |
| C4 | C8 | C9 | C7 | 0.6° | 0.1° |
| C4 | C8 | C9 | N3 | 178.4° | 180.0° |
| C4 | C8 | C9 | O1 | 177.2° | 179.8° |
| C4 | C8 | N3 | C11 | 173.5° | 164.4° |
| C4 | C8 | N3 | H1 | 6.4° | 15.3° |
| C7 | C9 | C8 | O1 | 177.8° | 179.9° |
| C7 | C9 | C8 | N3 | 179.0° | 179.9° |
| C7 | C9 | O1 | C10 | 156.3° | 147.1° |
| C9 | C7 | C6 | H3 | 179.0° | 180.0° |
| C9 | C8 | N3 | C11 | 8.1° | 15.7° |
| C8 | C9 | O1 | C10 | 25.9° | 32.8° |
| C9 | C8 | N3 | H1 | 171.9° | 164.7° |
| C9 | C8 | C4 | H2 | 179.9° | 180.0° |
| C8 | C9 | C7 | H4 | 178.8° | 180.0° |
| N3 | C8 | C9 | O1 | 1.2° | 0.2° |
| C8 | N3 | C11 | H1 | 180.0° | 179.6° |
| C8 | N3 | C11 | C10 | 7.1° | 1.6° |
| C8 | N3 | C11 | O2 | 174.1° | 178.6° |
| N3 | C8 | C4 | H2 | 1.7° | 0.1° |
| C9 | O1 | C10 | C11 | 39.4° | 46.5° |
| O1 | C9 | C7 | H4 | 3.5° | 0.1° |
| C9 | O1 | C10 | H5 | 160.0° | 166.5° |
| C9 | O1 | C10 | H6 | 81.1° | 73.5° |
| N3 | C11 | C10 | O1 | 29.7° | 31.3° |
| N3 | C11 | C10 | O2 | 178.8° | 179.8° |
| N3 | C11 | C10 | H5 | 150.2° | 151.4° |
| N3 | C11 | C10 | H6 | 90.8° | 88.7° |
| O1 | C10 | C11 | H5 | 120.5° | 120.1° |
| O1 | C10 | C11 | H6 | 120.5° | 120.0° |
| O1 | C10 | C11 | O2 | 151.5° | 148.9° |
| O1 | C10 | H5 | H6 | 118.4° | 119.9° |
| C10 | C11 | N3 | H1 | 172.9° | 178.1° |
| C11 | C10 | H5 | H6 | 118.4° | 119.9° |
| O2 | C11 | N3 | H1 | 5.9° | 1.8° |
| O2 | C11 | C10 | H5 | 31.0° | 28.8° |
| O2 | C11 | C10 | H6 | 88.0° | 91.1° |
| H3 | C6 | C7 | H4 | 1.0° | 0.1° |
| H7 | C13 | C14 | H18 | 0.5° | 0.1° |
| H8 | C17 | C16 | H17 | 0.9° | 0.8° |
| H9 | C21 | O3 | H11 | 59.7° | 60.0° |
| H10 | C21 | O3 | H11 | 59.7° | 60.0° |
| H14 | C18 | H15 | H16 | 120.0° | 120.0° |
