A1CHH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C1 | sing | 1.35Å | 1.36Å | |
| C1 | C2 | doub | 1.39Å | 1.37Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.47Å | |
| C19 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| N3 | C21 | doub | 1.32Å | 1.33Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.42Å | Aromatic |
| C7 | N1 | sing | 1.37Å | 1.38Å | Aromatic |
| C18 | C8 | sing | 1.48Å | 1.48Å | |
| C18 | C22 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.42Å | 1.42Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C10 | sing | 1.36Å | 1.36Å | Aromatic |
| C9 | C10 | doub | 1.35Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C15 | C11 | sing | 1.53Å | 1.54Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C14 | N2 | sing | 1.47Å | 1.46Å | |
| C12 | C17 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| N2 | C13 | sing | 1.47Å | 1.46Å | |
| N2 | C16 | sing | 1.47Å | 1.46Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C2 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H18 | sing | 1.08Å | 1.08Å | |
| C22 | H19 | sing | 1.08Å | 1.08Å | |
| C3 | H20 | sing | 1.08Å | 1.08Å | |
| C5 | H21 | sing | 1.08Å | 1.08Å | |
| C6 | H22 | sing | 1.08Å | 1.08Å | |
| C9 | H23 | sing | 1.08Å | 1.08Å | |
| N1 | H24 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C1 | C2 | 118.6° | 119.8° |
| F1 | C1 | C6 | 118.6° | 119.9° |
| C2 | C1 | C6 | 122.7° | 120.2° |
| C1 | C2 | C3 | 118.2° | 120.2° |
| C1 | C2 | H16 | 120.9° | 119.9° |
| C1 | C6 | C5 | 118.4° | 120.1° |
| C1 | C6 | H22 | 120.8° | 119.9° |
| C2 | C3 | C4 | 121.5° | 119.9° |
| C3 | C2 | H16 | 120.9° | 119.9° |
| C2 | C3 | H20 | 119.3° | 120.1° |
| C6 | C5 | C4 | 121.3° | 119.8° |
| C6 | C5 | H21 | 119.4° | 120.0° |
| C5 | C6 | H22 | 120.8° | 120.0° |
| C3 | C4 | C5 | 117.9° | 119.8° |
| C3 | C4 | C7 | 122.2° | 120.1° |
| C4 | C3 | H20 | 119.2° | 120.0° |
| C5 | C4 | C7 | 119.8° | 120.1° |
| C4 | C5 | H21 | 119.4° | 120.1° |
| C19 | C20 | N3 | 124.0° | 120.9° |
| C20 | C19 | C18 | 119.9° | 119.0° |
| C20 | C19 | H15 | 120.1° | 120.5° |
| C19 | C20 | H17 | 118.0° | 119.5° |
| C20 | N3 | C21 | 116.1° | 122.0° |
| N3 | C20 | H17 | 118.0° | 119.6° |
| C4 | C7 | C8 | 135.1° | 126.2° |
| C4 | C7 | N1 | 118.2° | 126.3° |
| C19 | C18 | C8 | 122.8° | 120.9° |
| C19 | C18 | C22 | 116.2° | 118.2° |
| C18 | C19 | H15 | 120.0° | 120.5° |
| N3 | C21 | C22 | 124.1° | 120.9° |
| N3 | C21 | H18 | 118.0° | 119.5° |
| C8 | C7 | N1 | 106.6° | 107.5° |
| C7 | C8 | C18 | 134.0° | 126.6° |
| C7 | C8 | C9 | 106.0° | 106.8° |
| C7 | N1 | C10 | 111.3° | 109.0° |
| C7 | N1 | H24 | 124.4° | 125.5° |
| C8 | C18 | C22 | 121.0° | 120.9° |
| C18 | C8 | C9 | 119.9° | 126.6° |
| C18 | C22 | C21 | 119.8° | 119.0° |
| C18 | C22 | H19 | 120.1° | 120.5° |
| C8 | C9 | C10 | 108.6° | 107.6° |
| C8 | C9 | H23 | 125.7° | 126.2° |
| C22 | C21 | H18 | 118.0° | 119.6° |
| C21 | C22 | H19 | 120.1° | 120.5° |
| N1 | C10 | C9 | 107.5° | 109.1° |
| N1 | C10 | C11 | 119.7° | 125.5° |
| C10 | N1 | H24 | 124.3° | 125.5° |
| C9 | C10 | C11 | 132.8° | 125.4° |
| C10 | C9 | H23 | 125.7° | 126.2° |
| C10 | C11 | C15 | 109.5° | 109.5° |
| C10 | C11 | C12 | 115.9° | 109.5° |
| C10 | C11 | H3 | 107.1° | 109.6° |
| C11 | C15 | C14 | 111.7° | 109.3° |
| C15 | C11 | C12 | 110.3° | 109.1° |
| C15 | C11 | H3 | 106.7° | 109.6° |
| C11 | C15 | H7 | 108.9° | 109.5° |
| C11 | C15 | H8 | 108.9° | 109.5° |
| C15 | C14 | N2 | 110.9° | 109.5° |
| C15 | C14 | H5 | 109.1° | 109.4° |
| C15 | C14 | H6 | 109.1° | 109.5° |
| C14 | C15 | H7 | 108.9° | 109.5° |
| C14 | C15 | H8 | 108.9° | 109.5° |
| C11 | C12 | C17 | 113.2° | 109.5° |
| C11 | C12 | C13 | 110.9° | 109.3° |
| C12 | C11 | H3 | 106.8° | 109.5° |
| C11 | C12 | H4 | 107.6° | 109.5° |
| C14 | N2 | C13 | 108.8° | 111.2° |
| C14 | N2 | C16 | 110.0° | 111.0° |
| N2 | C14 | H5 | 109.1° | 109.5° |
| N2 | C14 | H6 | 109.1° | 109.4° |
| C17 | C12 | C13 | 109.7° | 109.5° |
| C17 | C12 | H4 | 107.6° | 109.5° |
| C12 | C17 | H12 | 109.5° | 109.5° |
| C12 | C17 | H13 | 109.5° | 109.5° |
| C12 | C17 | H14 | 109.5° | 109.5° |
| C12 | C13 | N2 | 112.7° | 109.5° |
| C12 | C13 | H1 | 108.7° | 109.5° |
| C12 | C13 | H2 | 108.7° | 109.5° |
| C13 | C12 | H4 | 107.6° | 109.5° |
| C13 | N2 | C16 | 110.5° | 111.1° |
| N2 | C13 | H1 | 108.7° | 109.4° |
| N2 | C13 | H2 | 108.7° | 109.4° |
| N2 | C16 | H9 | 109.5° | 109.5° |
| N2 | C16 | H10 | 109.4° | 109.5° |
| N2 | C16 | H11 | 109.4° | 109.5° |
| H1 | C13 | H2 | 109.4° | 109.5° |
| H5 | C14 | H6 | 109.4° | 109.5° |
| H7 | C15 | H8 | 109.5° | 109.5° |
| H9 | C16 | H10 | 109.5° | 109.4° |
| H9 | C16 | H11 | 109.5° | 109.4° |
| H10 | C16 | H11 | 109.5° | 109.5° |
| H12 | C17 | H13 | 109.4° | 109.5° |
| H12 | C17 | H14 | 109.4° | 109.5° |
| H13 | C17 | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C1 | C2 | C6 | 179.8° | 179.7° |
| F1 | C1 | C2 | C3 | 179.9° | 179.7° |
| F1 | C1 | C6 | C5 | 179.2° | 179.7° |
| F1 | C1 | C2 | H16 | 0.1° | 0.3° |
| F1 | C1 | C6 | H22 | 0.8° | 0.3° |
| C1 | C2 | C3 | H16 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 1.0° | 0.0° |
| C1 | C2 | C3 | C4 | 1.1° | 0.1° |
| C1 | C2 | C3 | H20 | 178.9° | 180.0° |
| C2 | C1 | C6 | H22 | 179.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.1° |
| C1 | C6 | C5 | H22 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 2.5° | 0.0° |
| C6 | C1 | C2 | H16 | 179.7° | 180.0° |
| C1 | C6 | C5 | H21 | 177.4° | 180.0° |
| C2 | C3 | C4 | H20 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 2.6° | 0.0° |
| C2 | C3 | C4 | C7 | 179.1° | 180.0° |
| C6 | C5 | C4 | C3 | 3.3° | 0.0° |
| C6 | C5 | C4 | H21 | 180.0° | 180.0° |
| C6 | C5 | C4 | C7 | 179.9° | 180.0° |
| C3 | C4 | C5 | C7 | 176.6° | 180.0° |
| C3 | C4 | C7 | C8 | 10.0° | 135.0° |
| C3 | C4 | C7 | N1 | 165.2° | 45.0° |
| C4 | C3 | C2 | H16 | 178.9° | 180.0° |
| C3 | C4 | C5 | H21 | 176.7° | 180.0° |
| C5 | C4 | C7 | C8 | 173.5° | 45.0° |
| C5 | C4 | C7 | N1 | 11.3° | 135.0° |
| C5 | C4 | C3 | H20 | 177.4° | 180.0° |
| C4 | C5 | C6 | H22 | 177.5° | 180.0° |
| C19 | C20 | N3 | H17 | 180.0° | 179.9° |
| C20 | C19 | C18 | H15 | 180.0° | 179.9° |
| C19 | C20 | N3 | C21 | 0.8° | 0.4° |
| C20 | C19 | C18 | C8 | 178.4° | 180.0° |
| C20 | C19 | C18 | C22 | 1.1° | 0.2° |
| N3 | C20 | C19 | C18 | 0.7° | 0.1° |
| C20 | N3 | C21 | C22 | 0.9° | 0.4° |
| N3 | C20 | C19 | H15 | 179.4° | 180.0° |
| C20 | N3 | C21 | H18 | 179.0° | 179.7° |
| C4 | C7 | C8 | N1 | 175.6° | 180.0° |
| C4 | C7 | C8 | C18 | 6.9° | 0.0° |
| C4 | C7 | C8 | C9 | 176.9° | 180.0° |
| C4 | C7 | N1 | C10 | 177.8° | 179.8° |
| C7 | C4 | C3 | H20 | 0.9° | 0.0° |
| C7 | C4 | C5 | H21 | 0.1° | 0.0° |
| C4 | C7 | N1 | H24 | 2.2° | 0.0° |
| C19 | C18 | C8 | C7 | 17.1° | 49.8° |
| C19 | C18 | C8 | C22 | 177.2° | 179.7° |
| C19 | C18 | C8 | C9 | 158.7° | 130.3° |
| C19 | C18 | C22 | C21 | 2.7° | 0.2° |
| C18 | C19 | C20 | H17 | 179.4° | 180.0° |
| C19 | C18 | C22 | H19 | 177.3° | 179.7° |
| N3 | C21 | C22 | C18 | 2.7° | 0.0° |
| N3 | C21 | C22 | H18 | 180.0° | 180.0° |
| C21 | N3 | C20 | H17 | 179.2° | 179.7° |
| N3 | C21 | C22 | H19 | 177.2° | 180.0° |
| C7 | C8 | C18 | C9 | 175.8° | 179.9° |
| C7 | C8 | C18 | C22 | 165.7° | 130.0° |
| C8 | C7 | N1 | C10 | 1.4° | 0.2° |
| C7 | C8 | C9 | C10 | 0.9° | 0.2° |
| C7 | C8 | C9 | H23 | 179.1° | 179.8° |
| C8 | C7 | N1 | H24 | 178.6° | 180.0° |
| N1 | C7 | C8 | C18 | 177.6° | 180.0° |
| N1 | C7 | C8 | C9 | 1.3° | 0.0° |
| C7 | N1 | C10 | H24 | 180.0° | 179.8° |
| C7 | N1 | C10 | C9 | 0.8° | 0.3° |
| C7 | N1 | C10 | C11 | 179.3° | 180.0° |
| C8 | C18 | C22 | C21 | 179.9° | 180.0° |
| C18 | C8 | C9 | C10 | 177.7° | 179.8° |
| C8 | C18 | C19 | H15 | 1.5° | 0.0° |
| C8 | C18 | C22 | H19 | 0.1° | 0.0° |
| C18 | C8 | C9 | H23 | 2.3° | 0.3° |
| C22 | C18 | C8 | C9 | 18.5° | 49.9° |
| C18 | C22 | C21 | H19 | 180.0° | 180.0° |
| C22 | C18 | C19 | H15 | 178.9° | 179.7° |
| C18 | C22 | C21 | H18 | 177.2° | 180.0° |
| C8 | C9 | C10 | N1 | 0.1° | 0.3° |
| C8 | C9 | C10 | H23 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 179.7° | 180.0° |
| N1 | C10 | C9 | C11 | 179.8° | 179.7° |
| N1 | C10 | C11 | C15 | 41.0° | 95.7° |
| N1 | C10 | C11 | C12 | 166.6° | 144.7° |
| N1 | C10 | C11 | H3 | 74.3° | 24.6° |
| N1 | C10 | C9 | H23 | 179.9° | 179.7° |
| C9 | C10 | C11 | C15 | 139.2° | 84.7° |
| C9 | C10 | C11 | C12 | 13.7° | 35.0° |
| C9 | C10 | C11 | H3 | 105.5° | 155.1° |
| C9 | C10 | N1 | H24 | 179.2° | 179.9° |
| C10 | C11 | C15 | C12 | 128.7° | 119.9° |
| C10 | C11 | C15 | H3 | 115.6° | 120.2° |
| C10 | C11 | C15 | C14 | 179.6° | 177.6° |
| C10 | C11 | C12 | H3 | 119.3° | 120.2° |
| C10 | C11 | C12 | C17 | 62.1° | 62.5° |
| C10 | C11 | C12 | C13 | 174.2° | 177.6° |
| C10 | C11 | C12 | H4 | 56.7° | 57.6° |
| C10 | C11 | C15 | H7 | 59.3° | 57.6° |
| C10 | C11 | C15 | H8 | 60.0° | 62.5° |
| C11 | C10 | C9 | H23 | 0.3° | 0.0° |
| C11 | C10 | N1 | H24 | 0.7° | 0.2° |
| C11 | C15 | C14 | H7 | 120.3° | 120.0° |
| C11 | C15 | C14 | H8 | 120.3° | 119.9° |
| C15 | C11 | C12 | H3 | 115.6° | 119.9° |
| C11 | C15 | C14 | N2 | 57.9° | 59.2° |
| C15 | C11 | C12 | C17 | 172.8° | 177.6° |
| C15 | C11 | C12 | C13 | 49.0° | 57.7° |
| C15 | C11 | C12 | H4 | 68.4° | 62.3° |
| C11 | C15 | C14 | H5 | 178.1° | 179.2° |
| C11 | C15 | C14 | H6 | 62.3° | 60.8° |
| C11 | C15 | H7 | H8 | 119.0° | 120.0° |
| C14 | C15 | C11 | C12 | 50.9° | 57.7° |
| C15 | C14 | N2 | H5 | 120.2° | 120.0° |
| C15 | C14 | N2 | H6 | 120.2° | 120.0° |
| C15 | C14 | N2 | C13 | 61.8° | 61.7° |
| C15 | C14 | N2 | C16 | 176.9° | 174.1° |
| C14 | C15 | C11 | H3 | 64.7° | 62.2° |
| C15 | C14 | H5 | H6 | 119.4° | 120.0° |
| C14 | C15 | H7 | H8 | 119.0° | 120.1° |
| C11 | C12 | C17 | C13 | 124.4° | 119.8° |
| C11 | C12 | C17 | H4 | 118.8° | 120.1° |
| C11 | C12 | C13 | H4 | 117.4° | 120.0° |
| C11 | C12 | C13 | N2 | 55.7° | 59.2° |
| C11 | C12 | C13 | H1 | 64.8° | 60.8° |
| C11 | C12 | C13 | H2 | 176.2° | 179.1° |
| C12 | C11 | C15 | H7 | 69.4° | 62.3° |
| C12 | C11 | C15 | H8 | 171.2° | 177.6° |
| C11 | C12 | C17 | H12 | 180.0° | 60.0° |
| C11 | C12 | C17 | H13 | 60.0° | 180.0° |
| C11 | C12 | C17 | H14 | 60.0° | 60.1° |
| C14 | N2 | C13 | C12 | 61.3° | 61.7° |
| C14 | N2 | C13 | C16 | 120.9° | 124.1° |
| C14 | N2 | C13 | H1 | 59.2° | 58.3° |
| C14 | N2 | C13 | H2 | 178.2° | 178.3° |
| N2 | C14 | H5 | H6 | 119.3° | 120.0° |
| N2 | C14 | C15 | H7 | 62.4° | 60.8° |
| N2 | C14 | C15 | H8 | 178.2° | 179.1° |
| C14 | N2 | C16 | H9 | 180.0° | 64.0° |
| C14 | N2 | C16 | H10 | 60.0° | 176.1° |
| C14 | N2 | C16 | H11 | 60.0° | 56.0° |
| C17 | C12 | C13 | H4 | 116.8° | 120.1° |
| C17 | C12 | C13 | N2 | 178.5° | 179.1° |
| C17 | C12 | C13 | H1 | 61.0° | 59.1° |
| C17 | C12 | C13 | H2 | 58.0° | 60.9° |
| C17 | C12 | C11 | H3 | 57.2° | 57.7° |
| C12 | C17 | H12 | H13 | 120.0° | 120.0° |
| C12 | C17 | H12 | H14 | 120.0° | 120.0° |
| C12 | C17 | H13 | H14 | 120.0° | 119.9° |
| C12 | C13 | N2 | H1 | 120.5° | 120.0° |
| C12 | C13 | N2 | H2 | 120.5° | 120.0° |
| C12 | C13 | N2 | C16 | 177.8° | 174.2° |
| C12 | C13 | H1 | H2 | 118.5° | 120.1° |
| C13 | C12 | C11 | H3 | 66.6° | 62.3° |
| C13 | C12 | C17 | H12 | 55.6° | 179.8° |
| C13 | C12 | C17 | H13 | 64.4° | 60.1° |
| C13 | C12 | C17 | H14 | 175.6° | 59.8° |
| N2 | C13 | H1 | H2 | 118.5° | 119.9° |
| N2 | C13 | C12 | H4 | 61.7° | 60.8° |
| C13 | N2 | C14 | H5 | 177.9° | 178.3° |
| C13 | N2 | C14 | H6 | 58.4° | 58.3° |
| C13 | N2 | C16 | H9 | 59.8° | 60.3° |
| C13 | N2 | C16 | H10 | 179.8° | 59.7° |
| C13 | N2 | C16 | H11 | 60.2° | 179.8° |
| C16 | N2 | C13 | H1 | 61.7° | 65.8° |
| C16 | N2 | C13 | H2 | 57.3° | 54.2° |
| C16 | N2 | C14 | H5 | 56.7° | 54.2° |
| C16 | N2 | C14 | H6 | 62.8° | 65.9° |
| N2 | C16 | H9 | H10 | 120.0° | 120.0° |
| N2 | C16 | H9 | H11 | 120.0° | 120.1° |
| N2 | C16 | H10 | H11 | 120.0° | 120.1° |
| H1 | C13 | C12 | H4 | 177.8° | 179.2° |
| H2 | C13 | C12 | H4 | 58.8° | 59.2° |
| H3 | C11 | C12 | H4 | 176.0° | 177.8° |
| H3 | C11 | C15 | H7 | 174.9° | 177.8° |
| H3 | C11 | C15 | H8 | 55.6° | 57.7° |
| H4 | C12 | C17 | H12 | 61.2° | 60.1° |
| H4 | C12 | C17 | H13 | 178.8° | 59.9° |
| H4 | C12 | C17 | H14 | 58.8° | 179.8° |
| H5 | C14 | C15 | H7 | 57.8° | 59.2° |
| H5 | C14 | C15 | H8 | 61.5° | 60.9° |
| H6 | C14 | C15 | H7 | 177.3° | 179.3° |
| H6 | C14 | C15 | H8 | 58.0° | 59.2° |
| H9 | C16 | H10 | H11 | 120.0° | 119.9° |
| H12 | C17 | H13 | H14 | 119.9° | 120.0° |
| H15 | C19 | C20 | H17 | 0.6° | 0.0° |
| H16 | C2 | C3 | H20 | 1.1° | 0.0° |
| H18 | C21 | C22 | H19 | 2.8° | 0.0° |
| H21 | C5 | C6 | H22 | 2.5° | 0.0° |
