A1H8F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C5 | sing | 1.37Å | 1.45Å | Aromatic |
| N1 | C4 | sing | 1.37Å | 1.49Å | Aromatic |
| C16 | C5 | sing | 1.51Å | 1.49Å | |
| C16 | N2 | sing | 1.47Å | 1.47Å | |
| C17 | C4 | sing | 1.39Å | 1.36Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C11 | N3 | sing | 1.46Å | 1.44Å | |
| C5 | C6 | doub | 1.35Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.42Å | 1.38Å | Aromatic |
| C9 | N2 | sing | 1.47Å | 1.41Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| N2 | C8 | sing | 1.47Å | 1.50Å | |
| C18 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| N3 | C12 | sing | 1.35Å | 1.44Å | |
| C6 | C3 | sing | 1.45Å | 1.49Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.43Å | |
| C3 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.37Å | 1.39Å | Aromatic |
| C1 | CL1 | sing | 1.74Å | 1.78Å | |
| O1 | C12 | doub | 1.21Å | 1.19Å | |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C8 | C7 | sing | 1.53Å | 1.55Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.08Å | 1.08Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | N1 | C4 | 102.6° | 109.7° |
| N1 | C5 | C16 | 125.1° | 127.2° |
| N1 | C5 | C6 | 111.8° | 109.8° |
| C5 | N1 | H1 | 128.7° | 125.2° |
| N1 | C4 | C17 | 127.7° | 132.0° |
| N1 | C4 | C3 | 111.8° | 107.3° |
| C4 | N1 | H1 | 128.7° | 125.1° |
| C5 | C16 | N2 | 109.3° | 108.5° |
| C16 | C5 | C6 | 123.0° | 123.0° |
| C5 | C16 | H21 | 109.5° | 109.6° |
| C5 | C16 | H22 | 109.5° | 109.6° |
| C16 | N2 | C9 | 110.6° | 111.0° |
| C16 | N2 | C8 | 110.1° | 111.4° |
| N2 | C16 | H21 | 109.5° | 109.7° |
| N2 | C16 | H22 | 109.5° | 109.7° |
| C4 | C17 | C18 | 119.2° | 116.9° |
| C17 | C4 | C3 | 120.6° | 120.6° |
| C4 | C17 | H23 | 120.4° | 121.5° |
| C17 | C18 | C1 | 120.8° | 122.3° |
| C18 | C17 | H23 | 120.4° | 121.6° |
| C17 | C18 | H24 | 119.6° | 118.9° |
| C10 | C11 | N3 | 106.3° | 109.5° |
| C11 | C10 | C9 | 112.2° | 109.4° |
| C10 | C11 | H13 | 110.2° | 109.5° |
| C10 | C11 | H12 | 110.3° | 109.5° |
| C11 | C10 | H11 | 108.8° | 109.5° |
| C11 | C10 | H10 | 108.8° | 109.5° |
| C11 | N3 | C12 | 118.9° | 120.0° |
| N3 | C11 | H13 | 110.2° | 109.5° |
| N3 | C11 | H12 | 110.2° | 109.5° |
| C11 | N3 | H2 | 120.5° | 119.9° |
| C5 | C6 | C3 | 107.2° | 107.2° |
| C5 | C6 | C7 | 125.5° | 123.5° |
| C4 | C3 | C6 | 106.6° | 105.9° |
| C4 | C3 | C2 | 122.0° | 121.2° |
| N2 | C9 | C10 | 109.6° | 109.4° |
| C9 | N2 | C8 | 109.9° | 111.0° |
| N2 | C9 | H9 | 109.4° | 109.5° |
| N2 | C9 | H8 | 109.4° | 109.5° |
| C9 | C10 | H11 | 108.8° | 109.4° |
| C9 | C10 | H10 | 108.8° | 109.4° |
| C10 | C9 | H9 | 109.4° | 109.5° |
| C10 | C9 | H8 | 109.4° | 109.5° |
| N2 | C8 | C7 | 110.6° | 109.4° |
| N2 | C8 | H6 | 109.2° | 109.5° |
| N2 | C8 | H7 | 109.2° | 109.5° |
| C18 | C1 | C2 | 120.1° | 122.0° |
| C18 | C1 | CL1 | 118.8° | 119.0° |
| C1 | C18 | H24 | 119.6° | 118.9° |
| N3 | C12 | O1 | 119.7° | 120.0° |
| N3 | C12 | C13 | 118.5° | 120.0° |
| C12 | N3 | H2 | 120.5° | 120.0° |
| C3 | C6 | C7 | 127.2° | 129.3° |
| C6 | C3 | C2 | 131.5° | 132.8° |
| C6 | C7 | C8 | 104.9° | 108.0° |
| C6 | C7 | H4 | 110.6° | 109.8° |
| C6 | C7 | H5 | 110.6° | 109.8° |
| C3 | C2 | C1 | 117.4° | 116.9° |
| C3 | C2 | H3 | 121.3° | 121.6° |
| C2 | C1 | CL1 | 121.1° | 119.0° |
| C1 | C2 | H3 | 121.3° | 121.5° |
| O1 | C12 | C13 | 121.8° | 120.0° |
| C12 | C13 | C14 | 110.8° | 109.5° |
| C12 | C13 | H14 | 109.2° | 109.4° |
| C12 | C13 | H15 | 109.2° | 109.5° |
| C7 | C8 | H6 | 109.2° | 109.5° |
| C7 | C8 | H7 | 109.2° | 109.5° |
| C8 | C7 | H4 | 110.6° | 109.7° |
| C8 | C7 | H5 | 110.6° | 109.7° |
| C13 | C14 | C15 | 108.0° | 109.5° |
| C13 | C14 | H17 | 109.9° | 109.5° |
| C13 | C14 | H16 | 109.9° | 109.4° |
| C14 | C13 | H14 | 109.1° | 109.5° |
| C14 | C13 | H15 | 109.1° | 109.5° |
| C15 | C14 | H17 | 109.8° | 109.5° |
| C15 | C14 | H16 | 109.8° | 109.4° |
| C14 | C15 | H20 | 109.5° | 109.5° |
| C14 | C15 | H19 | 109.5° | 109.5° |
| C14 | C15 | H18 | 109.5° | 109.5° |
| H17 | C14 | H16 | 109.5° | 109.5° |
| H14 | C13 | H15 | 109.5° | 109.5° |
| H21 | C16 | H22 | 109.4° | 109.7° |
| H20 | C15 | H19 | 109.5° | 109.4° |
| H20 | C15 | H18 | 109.5° | 109.5° |
| H19 | C15 | H18 | 109.5° | 109.4° |
| H13 | C11 | H12 | 109.5° | 109.4° |
| H11 | C10 | H10 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H4 | C7 | H5 | 109.5° | 109.8° |
| H9 | C9 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | N1 | C4 | H1 | 180.0° | 179.9° |
| N1 | C5 | C16 | C6 | 178.1° | 180.0° |
| N1 | C5 | C16 | N2 | 170.3° | 163.3° |
| C5 | N1 | C4 | C17 | 179.4° | 179.9° |
| C5 | N1 | C4 | C3 | 0.8° | 0.0° |
| N1 | C5 | C6 | C3 | 0.9° | 0.1° |
| N1 | C5 | C6 | C7 | 178.5° | 179.8° |
| N1 | C5 | C16 | H21 | 69.7° | 76.9° |
| N1 | C5 | C16 | H22 | 50.3° | 43.6° |
| C4 | N1 | C5 | C16 | 179.3° | 179.9° |
| N1 | C4 | C17 | C3 | 179.8° | 179.9° |
| N1 | C4 | C17 | C18 | 179.3° | 180.0° |
| C4 | N1 | C5 | C6 | 1.0° | 0.1° |
| N1 | C4 | C3 | C6 | 0.3° | 0.1° |
| N1 | C4 | C3 | C2 | 179.5° | 180.0° |
| N1 | C4 | C17 | H23 | 0.7° | 0.4° |
| C5 | C16 | N2 | H21 | 120.0° | 119.7° |
| C5 | C16 | N2 | H22 | 120.0° | 119.7° |
| C5 | C16 | N2 | C9 | 166.6° | 175.8° |
| C5 | C16 | N2 | C8 | 45.0° | 51.6° |
| C16 | C5 | C6 | C3 | 179.2° | 179.8° |
| C16 | C5 | C6 | C7 | 0.1° | 0.2° |
| C5 | C16 | H21 | H22 | 120.0° | 120.5° |
| C16 | C5 | N1 | H1 | 0.7° | 0.0° |
| N2 | C16 | C5 | C6 | 11.6° | 16.6° |
| C16 | N2 | C9 | C8 | 121.7° | 124.4° |
| C16 | N2 | C9 | C10 | 163.8° | 66.1° |
| C16 | N2 | C8 | C7 | 71.3° | 71.4° |
| N2 | C16 | H21 | H22 | 120.1° | 120.5° |
| C16 | N2 | C8 | H6 | 48.8° | 168.6° |
| C16 | N2 | C8 | H7 | 168.5° | 48.6° |
| C16 | N2 | C9 | H9 | 76.2° | 53.9° |
| C16 | N2 | C9 | H8 | 43.7° | 173.9° |
| C4 | C17 | C18 | H23 | 180.0° | 179.6° |
| C4 | C17 | C18 | C1 | 0.6° | 0.1° |
| C17 | C4 | C3 | C6 | 179.9° | 179.9° |
| C17 | C4 | C3 | C2 | 0.4° | 0.0° |
| C4 | C17 | C18 | H24 | 179.4° | 180.0° |
| C17 | C4 | N1 | H1 | 0.6° | 0.2° |
| C18 | C17 | C4 | C3 | 0.5° | 0.1° |
| C17 | C18 | C1 | H24 | 180.0° | 179.9° |
| C17 | C18 | C1 | C2 | 0.6° | 0.0° |
| C17 | C18 | C1 | CL1 | 179.7° | 180.0° |
| C10 | C11 | N3 | H13 | 119.5° | 120.0° |
| C10 | C11 | N3 | H12 | 119.5° | 120.0° |
| C11 | C10 | C9 | N2 | 148.6° | 180.0° |
| C11 | C10 | C9 | H11 | 120.4° | 120.0° |
| C11 | C10 | C9 | H10 | 120.4° | 120.0° |
| C10 | C11 | N3 | C12 | 94.2° | 180.0° |
| C10 | C11 | H13 | H12 | 121.5° | 120.0° |
| C10 | C11 | N3 | H2 | 85.8° | 0.0° |
| C11 | C10 | H11 | H10 | 118.7° | 120.1° |
| C11 | C10 | C9 | H9 | 91.4° | 60.0° |
| C11 | C10 | C9 | H8 | 28.6° | 60.0° |
| N3 | C11 | C10 | C9 | 148.1° | 180.0° |
| C11 | N3 | C12 | H2 | 180.0° | 180.0° |
| C11 | N3 | C12 | O1 | 0.8° | 0.0° |
| C11 | N3 | C12 | C13 | 179.8° | 180.0° |
| N3 | C11 | H13 | H12 | 121.4° | 120.0° |
| N3 | C11 | C10 | H11 | 27.7° | 60.1° |
| N3 | C11 | C10 | H10 | 91.5° | 60.0° |
| C5 | C6 | C3 | C4 | 0.4° | 0.1° |
| C5 | C6 | C3 | C7 | 179.3° | 179.9° |
| C5 | C6 | C3 | C2 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 21.0° | 15.8° |
| C6 | C5 | C16 | H21 | 108.4° | 103.1° |
| C6 | C5 | C16 | H22 | 131.6° | 136.4° |
| C5 | C6 | C7 | H4 | 98.2° | 135.4° |
| C5 | C6 | C7 | H5 | 140.3° | 103.9° |
| C6 | C5 | N1 | H1 | 179.0° | 180.0° |
| C4 | C3 | C6 | C2 | 179.7° | 179.9° |
| C4 | C3 | C6 | C7 | 179.0° | 179.8° |
| C4 | C3 | C2 | C1 | 0.4° | 0.0° |
| C3 | C4 | C17 | H23 | 179.5° | 179.7° |
| C4 | C3 | C2 | H3 | 179.7° | 179.9° |
| C3 | C4 | N1 | H1 | 179.2° | 179.9° |
| N2 | C9 | C10 | H9 | 120.0° | 120.0° |
| N2 | C9 | C10 | H8 | 120.0° | 120.0° |
| C9 | N2 | C8 | C7 | 166.6° | 164.4° |
| C9 | N2 | C16 | H21 | 46.6° | 56.1° |
| C9 | N2 | C16 | H22 | 73.4° | 64.5° |
| N2 | C9 | C10 | H11 | 91.0° | 60.0° |
| N2 | C9 | C10 | H10 | 28.2° | 60.0° |
| C9 | N2 | C8 | H6 | 73.2° | 44.4° |
| C9 | N2 | C8 | H7 | 46.5° | 75.6° |
| N2 | C9 | H9 | H8 | 119.9° | 120.0° |
| C10 | C9 | N2 | C8 | 74.5° | 169.5° |
| C9 | C10 | C11 | H13 | 28.6° | 60.0° |
| C9 | C10 | C11 | H12 | 92.4° | 60.0° |
| C9 | C10 | H11 | H10 | 118.8° | 120.0° |
| C10 | C9 | H9 | H8 | 120.0° | 120.0° |
| N2 | C8 | C7 | C6 | 54.8° | 49.0° |
| N2 | C8 | C7 | H6 | 120.2° | 120.0° |
| N2 | C8 | C7 | H7 | 120.2° | 120.0° |
| C8 | N2 | C16 | H21 | 75.0° | 68.1° |
| C8 | N2 | C16 | H22 | 165.0° | 171.3° |
| N2 | C8 | H6 | H7 | 119.5° | 120.0° |
| N2 | C8 | C7 | H4 | 64.5° | 168.7° |
| N2 | C8 | C7 | H5 | 174.1° | 70.7° |
| C8 | N2 | C9 | H9 | 45.5° | 70.5° |
| C8 | N2 | C9 | H8 | 165.5° | 49.5° |
| C18 | C1 | C2 | C3 | 0.5° | 0.0° |
| C18 | C1 | C2 | CL1 | 179.7° | 180.0° |
| C1 | C18 | C17 | H23 | 179.4° | 179.7° |
| C18 | C1 | C2 | H3 | 179.6° | 180.0° |
| N3 | C12 | O1 | C13 | 179.3° | 180.0° |
| N3 | C12 | C13 | C14 | 156.9° | 180.0° |
| N3 | C12 | C13 | H14 | 82.9° | 60.0° |
| N3 | C12 | C13 | H15 | 36.7° | 60.0° |
| C12 | N3 | C11 | H13 | 25.3° | 60.0° |
| C12 | N3 | C11 | H12 | 146.3° | 60.0° |
| C6 | C3 | C2 | C1 | 180.0° | 179.9° |
| C3 | C6 | C7 | C8 | 158.2° | 164.2° |
| C3 | C6 | C7 | H4 | 82.6° | 44.6° |
| C3 | C6 | C7 | H5 | 38.9° | 76.2° |
| C6 | C3 | C2 | H3 | 0.0° | 0.2° |
| C7 | C6 | C3 | C2 | 0.7° | 0.1° |
| C6 | C7 | C8 | H4 | 119.3° | 119.6° |
| C6 | C7 | C8 | H5 | 119.3° | 119.7° |
| C6 | C7 | C8 | H6 | 65.4° | 169.0° |
| C6 | C7 | C8 | H7 | 175.0° | 71.0° |
| C6 | C7 | H4 | H5 | 122.1° | 120.8° |
| C3 | C2 | C1 | H3 | 180.0° | 179.9° |
| C3 | C2 | C1 | CL1 | 179.8° | 180.0° |
| C2 | C1 | C18 | H24 | 179.4° | 179.9° |
| CL1 | C1 | C18 | H24 | 0.3° | 0.1° |
| CL1 | C1 | C2 | H3 | 0.2° | 0.0° |
| O1 | C12 | C13 | C14 | 23.7° | 0.0° |
| O1 | C12 | C13 | H14 | 96.5° | 120.0° |
| O1 | C12 | C13 | H15 | 143.9° | 120.0° |
| O1 | C12 | N3 | H2 | 179.2° | 180.0° |
| C12 | C13 | C14 | H14 | 120.2° | 119.9° |
| C12 | C13 | C14 | H15 | 120.2° | 120.0° |
| C12 | C13 | C14 | C15 | 72.0° | 180.0° |
| C12 | C13 | C14 | H17 | 168.2° | 60.0° |
| C12 | C13 | C14 | H16 | 47.7° | 60.1° |
| C12 | C13 | H14 | H15 | 119.4° | 119.9° |
| C13 | C12 | N3 | H2 | 0.2° | 0.0° |
| C7 | C8 | H6 | H7 | 119.5° | 120.1° |
| C8 | C7 | H4 | H5 | 122.2° | 120.7° |
| C13 | C14 | C15 | H17 | 119.8° | 120.0° |
| C13 | C14 | C15 | H16 | 119.8° | 119.9° |
| C13 | C14 | H17 | H16 | 120.7° | 120.0° |
| C14 | C13 | H14 | H15 | 119.4° | 120.1° |
| C13 | C14 | C15 | H20 | 180.0° | 179.9° |
| C13 | C14 | C15 | H19 | 60.0° | 60.0° |
| C13 | C14 | C15 | H18 | 60.0° | 60.0° |
| C15 | C14 | H17 | H16 | 120.7° | 120.0° |
| C15 | C14 | C13 | H14 | 48.2° | 60.1° |
| C15 | C14 | C13 | H15 | 167.8° | 60.0° |
| C14 | C15 | H20 | H19 | 120.0° | 120.0° |
| C14 | C15 | H20 | H18 | 120.0° | 120.0° |
| C14 | C15 | H19 | H18 | 120.0° | 120.0° |
| H17 | C14 | C13 | H14 | 71.6° | 60.0° |
| H17 | C14 | C13 | H15 | 48.0° | 180.0° |
| H17 | C14 | C15 | H20 | 60.2° | 60.0° |
| H17 | C14 | C15 | H19 | 179.8° | 180.0° |
| H17 | C14 | C15 | H18 | 59.8° | 60.0° |
| H16 | C14 | C13 | H14 | 167.9° | 180.0° |
| H16 | C14 | C13 | H15 | 72.5° | 60.0° |
| H16 | C14 | C15 | H20 | 60.2° | 60.0° |
| H16 | C14 | C15 | H19 | 59.8° | 60.0° |
| H16 | C14 | C15 | H18 | 179.8° | 180.0° |
| H23 | C17 | C18 | H24 | 0.6° | 0.4° |
| H20 | C15 | H19 | H18 | 120.0° | 120.0° |
| H13 | C11 | N3 | H2 | 154.7° | 120.1° |
| H13 | C11 | C10 | H11 | 91.8° | 179.9° |
| H13 | C11 | C10 | H10 | 149.0° | 60.0° |
| H12 | C11 | N3 | H2 | 33.7° | 120.0° |
| H12 | C11 | C10 | H11 | 147.2° | 60.0° |
| H12 | C11 | C10 | H10 | 28.0° | 179.9° |
| H11 | C10 | C9 | H9 | 29.0° | 180.0° |
| H11 | C10 | C9 | H8 | 149.0° | 60.0° |
| H10 | C10 | C9 | H9 | 148.2° | 59.9° |
| H10 | C10 | C9 | H8 | 91.8° | 180.0° |
| H6 | C8 | C7 | H4 | 175.3° | 71.4° |
| H6 | C8 | C7 | H5 | 53.9° | 49.3° |
| H7 | C8 | C7 | H4 | 55.7° | 48.7° |
| H7 | C8 | C7 | H5 | 65.8° | 169.3° |
