A1CYJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C1 | sing | 1.40Å | 1.32Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | N1 | sing | 1.40Å | 1.41Å | |
| N1 | C5 | sing | 1.38Å | 1.37Å | |
| C5 | N2 | doub | 1.33Å | 1.35Å | Aromatic |
| N2 | C6 | sing | 1.33Å | 1.33Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.48Å | 1.46Å | |
| C9 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.36Å | 1.36Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | N3 | doub | 1.31Å | 1.31Å | Aromatic |
| N3 | N4 | sing | 1.40Å | 1.35Å | Aromatic |
| N4 | N5 | sing | 1.40Å | 1.34Å | Aromatic |
| N5 | C14 | doub | 1.31Å | 1.33Å | Aromatic |
| C8 | N6 | doub | 1.33Å | 1.34Å | Aromatic |
| C4 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | N7 | sing | 1.40Å | 1.43Å | |
| N7 | C18 | sing | 1.47Å | 1.46Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C19 | N8 | sing | 1.47Å | 1.47Å | |
| N8 | C20 | sing | 1.47Å | 1.47Å | |
| N8 | C21 | sing | 1.47Å | 1.47Å | |
| C21 | C22 | sing | 1.53Å | 1.51Å | |
| C1 | F2 | sing | 1.40Å | 1.32Å | |
| C1 | F3 | sing | 1.40Å | 1.32Å | |
| C2 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | N6 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | N4 | sing | 1.37Å | 1.36Å | Aromatic |
| N7 | C22 | sing | 1.47Å | 1.47Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C1 | C2 | 113.3° | 109.5° |
| F1 | C1 | F2 | 106.5° | 109.5° |
| F1 | C1 | F3 | 104.8° | 109.5° |
| C1 | C2 | C3 | 117.1° | 120.0° |
| C2 | C1 | F2 | 113.6° | 109.5° |
| C2 | C1 | F3 | 112.6° | 109.5° |
| C1 | C2 | C17 | 124.0° | 120.0° |
| C2 | C3 | C4 | 121.8° | 120.0° |
| C3 | C2 | C17 | 118.8° | 120.0° |
| C2 | C3 | H1 | 119.1° | 120.0° |
| C3 | C4 | N1 | 122.3° | 120.0° |
| C3 | C4 | C15 | 118.7° | 120.0° |
| C4 | C3 | H1 | 119.1° | 120.0° |
| C4 | N1 | C5 | 129.4° | 120.0° |
| N1 | C4 | C15 | 118.2° | 120.0° |
| C4 | N1 | H2 | 115.3° | 120.0° |
| N1 | C5 | N2 | 115.6° | 119.2° |
| N1 | C5 | N6 | 118.3° | 119.1° |
| C5 | N1 | H2 | 115.3° | 120.0° |
| C5 | N2 | C6 | 115.2° | 121.0° |
| N2 | C5 | N6 | 125.8° | 121.7° |
| N2 | C6 | C7 | 123.9° | 119.3° |
| N2 | C6 | H3 | 118.1° | 120.3° |
| C6 | C7 | C8 | 116.6° | 118.4° |
| C7 | C6 | H3 | 118.0° | 120.4° |
| C6 | C7 | H4 | 121.7° | 120.8° |
| C7 | C8 | C9 | 123.5° | 120.5° |
| C7 | C8 | N6 | 120.7° | 119.0° |
| C8 | C7 | H4 | 121.7° | 120.8° |
| C8 | C9 | C10 | 126.8° | 126.4° |
| C9 | C8 | N6 | 115.7° | 120.5° |
| C8 | C9 | C14 | 127.4° | 126.5° |
| C9 | C10 | C11 | 135.8° | 133.5° |
| C10 | C9 | C14 | 105.8° | 107.1° |
| C9 | C10 | N4 | 105.6° | 106.9° |
| C10 | C11 | C12 | 119.0° | 119.1° |
| C11 | C10 | N4 | 118.6° | 119.6° |
| C10 | C11 | H5 | 120.5° | 120.4° |
| C11 | C12 | C13 | 118.4° | 120.0° |
| C12 | C11 | H5 | 120.5° | 120.5° |
| C11 | C12 | H6 | 120.8° | 120.0° |
| C12 | C13 | N3 | 123.2° | 121.0° |
| C12 | C13 | H7 | 118.4° | 119.5° |
| C13 | C12 | H6 | 120.8° | 120.0° |
| C13 | N3 | N4 | 118.7° | 120.6° |
| N3 | C13 | H7 | 118.4° | 119.4° |
| N3 | N4 | N5 | 127.1° | 132.7° |
| N3 | N4 | C10 | 122.1° | 119.6° |
| N4 | N5 | C14 | 108.3° | 109.4° |
| N5 | N4 | C10 | 110.8° | 107.7° |
| N5 | C14 | C9 | 109.6° | 108.8° |
| N5 | C14 | H8 | 125.2° | 125.6° |
| C8 | N6 | C5 | 117.6° | 120.5° |
| C4 | C15 | C16 | 119.6° | 120.0° |
| C4 | C15 | H9 | 120.2° | 120.0° |
| C15 | C16 | C17 | 122.0° | 120.0° |
| C16 | C15 | H9 | 120.2° | 119.9° |
| C15 | C16 | H10 | 119.0° | 120.0° |
| C16 | C17 | N7 | 118.1° | 120.0° |
| C16 | C17 | C2 | 118.5° | 120.0° |
| C17 | C16 | H10 | 119.0° | 120.0° |
| C17 | N7 | C18 | 120.8° | 111.0° |
| N7 | C17 | C2 | 123.3° | 120.0° |
| C17 | N7 | C22 | 122.9° | 111.0° |
| N7 | C18 | C19 | 110.8° | 109.3° |
| C18 | N7 | C22 | 114.9° | 110.9° |
| N7 | C18 | H11 | 109.1° | 109.5° |
| N7 | C18 | H12 | 109.2° | 109.5° |
| C18 | C19 | N8 | 109.0° | 109.4° |
| C19 | C18 | H11 | 109.1° | 109.5° |
| C19 | C18 | H12 | 109.1° | 109.5° |
| C18 | C19 | H13 | 109.6° | 109.5° |
| C18 | C19 | H14 | 109.6° | 109.5° |
| C19 | N8 | C20 | 122.2° | 111.0° |
| C19 | N8 | C21 | 117.4° | 110.8° |
| N8 | C19 | H13 | 109.6° | 109.5° |
| N8 | C19 | H14 | 109.6° | 109.5° |
| C20 | N8 | C21 | 120.4° | 111.0° |
| N8 | C20 | H15 | 109.5° | 109.5° |
| N8 | C20 | H16 | 109.5° | 109.5° |
| N8 | C20 | H17 | 109.4° | 109.5° |
| N8 | C21 | C22 | 107.1° | 109.4° |
| N8 | C21 | H18 | 110.0° | 109.5° |
| N8 | C21 | H19 | 110.1° | 109.5° |
| C21 | C22 | N7 | 111.0° | 109.4° |
| C22 | C21 | H18 | 110.1° | 109.5° |
| C22 | C21 | H19 | 110.0° | 109.5° |
| C21 | C22 | H20 | 109.1° | 109.5° |
| C21 | C22 | H21 | 109.1° | 109.5° |
| F2 | C1 | F3 | 105.3° | 109.4° |
| C9 | C14 | H8 | 125.2° | 125.6° |
| N7 | C22 | H20 | 109.1° | 109.5° |
| N7 | C22 | H21 | 109.1° | 109.5° |
| H15 | C20 | H16 | 109.4° | 109.4° |
| H15 | C20 | H17 | 109.5° | 109.5° |
| H16 | C20 | H17 | 109.5° | 109.5° |
| H18 | C21 | H19 | 109.5° | 109.5° |
| H20 | C22 | H21 | 109.5° | 109.5° |
| H11 | C18 | H12 | 109.5° | 109.5° |
| H13 | C19 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C1 | C2 | F2 | 121.8° | 120.1° |
| F1 | C1 | C2 | F3 | 118.6° | 120.0° |
| F1 | C1 | C2 | C3 | 136.6° | 120.0° |
| F1 | C1 | F2 | F3 | 110.9° | 120.0° |
| F1 | C1 | C2 | C17 | 45.4° | 60.0° |
| C1 | C2 | C3 | C17 | 178.0° | 180.0° |
| C1 | C2 | C3 | C4 | 175.5° | 180.0° |
| C1 | C2 | C17 | C16 | 176.7° | 179.7° |
| C1 | C2 | C17 | N7 | 1.9° | 0.0° |
| C2 | C1 | F2 | F3 | 123.6° | 120.0° |
| C1 | C2 | C3 | H1 | 4.6° | 0.1° |
| C2 | C3 | C4 | H1 | 180.0° | 179.9° |
| C2 | C3 | C4 | N1 | 177.2° | 179.9° |
| C2 | C3 | C4 | C15 | 7.4° | 0.2° |
| C3 | C2 | C17 | C16 | 5.4° | 0.3° |
| C3 | C2 | C17 | N7 | 179.8° | 179.9° |
| C3 | C2 | C1 | F2 | 101.6° | 0.0° |
| C3 | C2 | C1 | F3 | 18.0° | 120.0° |
| C3 | C4 | N1 | C15 | 169.8° | 179.7° |
| C3 | C4 | N1 | C5 | 27.2° | 33.7° |
| C3 | C4 | C15 | C16 | 7.2° | 0.3° |
| C4 | C3 | C2 | C17 | 6.5° | 0.0° |
| C3 | C4 | N1 | H2 | 152.8° | 146.0° |
| C3 | C4 | C15 | H9 | 172.8° | 179.8° |
| C4 | N1 | C5 | H2 | 180.0° | 179.7° |
| C4 | N1 | C5 | N2 | 174.9° | 5.6° |
| N1 | C4 | C15 | C16 | 177.4° | 180.0° |
| C4 | N1 | C5 | N6 | 11.3° | 174.2° |
| N1 | C4 | C15 | H9 | 2.6° | 0.1° |
| N1 | C4 | C3 | H1 | 2.8° | 0.0° |
| N1 | C5 | N2 | N6 | 173.2° | 179.7° |
| N1 | C5 | N2 | C6 | 177.3° | 180.0° |
| N1 | C5 | N6 | C8 | 176.9° | 180.0° |
| C5 | N1 | C4 | C15 | 142.7° | 146.6° |
| C5 | N2 | C6 | C7 | 1.2° | 0.0° |
| N2 | C5 | N6 | C8 | 3.8° | 0.3° |
| N2 | C5 | N1 | H2 | 5.1° | 174.8° |
| C5 | N2 | C6 | H3 | 178.8° | 179.8° |
| N2 | C6 | C7 | H3 | 180.0° | 179.7° |
| N2 | C6 | C7 | C8 | 1.4° | 0.3° |
| C6 | N2 | C5 | N6 | 4.0° | 0.3° |
| N2 | C6 | C7 | H4 | 178.5° | 179.7° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 179.9° | 180.0° |
| C6 | C7 | C8 | N6 | 1.7° | 0.3° |
| C7 | C8 | C9 | N6 | 178.5° | 179.8° |
| C7 | C8 | C9 | C10 | 173.0° | 180.0° |
| C7 | C8 | N6 | C5 | 0.7° | 0.0° |
| C7 | C8 | C9 | C14 | 7.7° | 0.0° |
| C8 | C7 | C6 | H3 | 178.5° | 180.0° |
| C8 | C9 | C10 | C14 | 179.4° | 179.9° |
| C8 | C9 | C10 | C11 | 0.9° | 0.0° |
| C8 | C9 | C14 | N5 | 179.7° | 180.0° |
| C9 | C8 | N6 | C5 | 177.8° | 179.8° |
| C8 | C9 | C10 | N4 | 179.8° | 180.0° |
| C9 | C8 | C7 | H4 | 0.1° | 0.0° |
| C8 | C9 | C14 | H8 | 0.3° | 0.0° |
| C9 | C10 | C11 | N4 | 179.3° | 179.9° |
| C9 | C10 | C11 | C12 | 179.5° | 180.0° |
| C9 | C10 | N4 | N3 | 179.8° | 180.0° |
| C9 | C10 | N4 | N5 | 0.3° | 0.0° |
| C10 | C9 | C14 | N5 | 0.3° | 0.0° |
| C10 | C9 | C8 | N6 | 8.5° | 0.2° |
| C9 | C10 | C11 | H5 | 0.5° | 0.0° |
| C10 | C9 | C14 | H8 | 179.7° | 180.0° |
| C10 | C11 | C12 | H5 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C11 | C10 | N4 | N3 | 0.3° | 0.1° |
| C11 | C10 | N4 | N5 | 179.8° | 179.9° |
| C11 | C10 | C9 | C14 | 179.7° | 179.9° |
| C10 | C11 | C12 | H6 | 179.9° | 180.0° |
| C11 | C12 | C13 | H6 | 180.0° | 180.0° |
| C11 | C12 | C13 | N3 | 0.2° | 0.1° |
| C12 | C11 | C10 | N4 | 0.2° | 0.0° |
| C11 | C12 | C13 | H7 | 179.8° | 180.0° |
| C12 | C13 | N3 | H7 | 180.0° | 179.9° |
| C12 | C13 | N3 | N4 | 0.1° | 0.1° |
| C13 | C12 | C11 | H5 | 179.9° | 180.0° |
| C13 | N3 | N4 | N5 | 179.9° | 179.9° |
| C13 | N3 | N4 | C10 | 0.2° | 0.1° |
| N3 | C13 | C12 | H6 | 179.8° | 180.0° |
| N3 | N4 | N5 | C10 | 179.9° | 180.0° |
| N3 | N4 | N5 | C14 | 180.0° | 180.0° |
| N4 | N3 | C13 | H7 | 179.9° | 180.0° |
| N4 | N5 | C14 | C9 | 0.2° | 0.0° |
| N4 | N5 | C14 | H8 | 179.9° | 180.0° |
| N5 | C14 | C9 | H8 | 180.0° | 180.0° |
| C14 | N5 | N4 | C10 | 0.1° | 0.0° |
| N6 | C8 | C9 | C14 | 170.8° | 179.7° |
| N6 | C8 | C7 | H4 | 178.3° | 179.7° |
| C4 | C15 | C16 | H9 | 180.0° | 180.0° |
| C4 | C15 | C16 | C17 | 6.5° | 0.0° |
| C15 | C4 | N1 | H2 | 37.4° | 33.7° |
| C4 | C15 | C16 | H10 | 173.5° | 179.9° |
| C15 | C4 | C3 | H1 | 172.6° | 179.7° |
| C15 | C16 | C17 | H10 | 180.0° | 180.0° |
| C15 | C16 | C17 | N7 | 179.4° | 180.0° |
| C15 | C16 | C17 | C2 | 5.5° | 0.2° |
| C16 | C17 | N7 | C2 | 174.8° | 179.8° |
| C16 | C17 | N7 | C18 | 31.2° | 60.0° |
| C16 | C17 | N7 | C22 | 134.9° | 63.8° |
| C17 | C16 | C15 | H9 | 173.5° | 180.0° |
| C17 | N7 | C18 | C22 | 167.2° | 123.8° |
| C17 | N7 | C18 | C19 | 148.9° | 176.8° |
| C17 | N7 | C22 | C21 | 152.1° | 176.9° |
| C17 | N7 | C22 | H20 | 87.7° | 56.8° |
| C17 | N7 | C22 | H21 | 31.8° | 63.2° |
| N7 | C17 | C16 | H10 | 0.6° | 0.0° |
| C17 | N7 | C18 | H11 | 28.8° | 63.2° |
| C17 | N7 | C18 | H12 | 90.9° | 56.9° |
| N7 | C18 | C19 | H11 | 120.2° | 119.9° |
| N7 | C18 | C19 | H12 | 120.2° | 120.0° |
| N7 | C18 | C19 | N8 | 56.4° | 58.4° |
| C18 | N7 | C22 | C21 | 14.8° | 59.3° |
| C18 | N7 | C17 | C2 | 143.6° | 120.3° |
| C18 | N7 | C22 | H20 | 105.5° | 179.3° |
| C18 | N7 | C22 | H21 | 135.0° | 60.6° |
| N7 | C18 | H11 | H12 | 119.4° | 120.1° |
| N7 | C18 | C19 | H13 | 63.5° | 61.6° |
| N7 | C18 | C19 | H14 | 176.3° | 178.4° |
| C18 | C19 | N8 | H13 | 119.9° | 120.0° |
| C18 | C19 | N8 | H14 | 120.0° | 120.0° |
| C18 | C19 | N8 | C20 | 171.6° | 176.8° |
| C18 | C19 | N8 | C21 | 9.2° | 59.3° |
| C19 | C18 | N7 | C22 | 43.9° | 59.3° |
| C19 | C18 | H11 | H12 | 119.4° | 120.1° |
| C18 | C19 | H13 | H14 | 120.2° | 120.0° |
| C19 | N8 | C20 | C21 | 179.1° | 123.8° |
| C19 | N8 | C21 | C22 | 47.4° | 59.3° |
| C19 | N8 | C20 | H15 | 180.0° | 60.1° |
| C19 | N8 | C20 | H16 | 60.0° | 180.0° |
| C19 | N8 | C20 | H17 | 60.0° | 60.0° |
| C19 | N8 | C21 | H18 | 167.1° | 179.3° |
| C19 | N8 | C21 | H19 | 72.2° | 60.7° |
| N8 | C19 | C18 | H11 | 176.5° | 61.5° |
| N8 | C19 | C18 | H12 | 63.8° | 178.4° |
| N8 | C19 | H13 | H14 | 120.2° | 120.1° |
| C20 | N8 | C21 | C22 | 131.8° | 176.9° |
| N8 | C20 | H15 | H16 | 120.0° | 120.0° |
| N8 | C20 | H15 | H17 | 120.0° | 120.1° |
| N8 | C20 | H16 | H17 | 120.0° | 120.1° |
| C20 | N8 | C21 | H18 | 12.1° | 56.8° |
| C20 | N8 | C21 | H19 | 108.6° | 63.2° |
| C20 | N8 | C19 | H13 | 68.5° | 63.2° |
| C20 | N8 | C19 | H14 | 51.7° | 56.9° |
| N8 | C21 | C22 | H18 | 119.6° | 120.0° |
| N8 | C21 | C22 | H19 | 119.6° | 120.0° |
| N8 | C21 | C22 | N7 | 60.2° | 58.4° |
| C21 | N8 | C20 | H15 | 0.9° | 176.2° |
| C21 | N8 | C20 | H16 | 119.1° | 56.2° |
| C21 | N8 | C20 | H17 | 120.9° | 63.8° |
| N8 | C21 | H18 | H19 | 121.1° | 120.0° |
| N8 | C21 | C22 | H20 | 60.0° | 178.4° |
| N8 | C21 | C22 | H21 | 179.5° | 61.6° |
| C21 | N8 | C19 | H13 | 110.7° | 60.7° |
| C21 | N8 | C19 | H14 | 129.2° | 179.3° |
| C21 | C22 | N7 | H20 | 120.2° | 120.0° |
| C21 | C22 | N7 | H21 | 120.2° | 119.9° |
| C22 | C21 | H18 | H19 | 121.1° | 120.0° |
| C21 | C22 | H20 | H21 | 119.3° | 120.0° |
| F2 | C1 | C2 | C17 | 76.3° | 180.0° |
| F3 | C1 | C2 | C17 | 164.1° | 60.0° |
| C2 | C17 | N7 | C22 | 50.3° | 115.9° |
| C2 | C17 | C16 | H10 | 174.4° | 179.8° |
| C17 | C2 | C3 | H1 | 173.5° | 179.9° |
| N6 | C5 | N1 | H2 | 168.7° | 5.5° |
| C14 | C9 | C10 | N4 | 0.3° | 0.1° |
| N4 | C10 | C11 | H5 | 179.8° | 180.0° |
| N7 | C22 | C21 | H18 | 179.8° | 178.4° |
| N7 | C22 | C21 | H19 | 59.4° | 61.6° |
| N7 | C22 | H20 | H21 | 119.3° | 120.1° |
| C22 | N7 | C18 | H11 | 164.1° | 60.6° |
| C22 | N7 | C18 | H12 | 76.3° | 179.3° |
| H3 | C6 | C7 | H4 | 1.5° | 0.0° |
| H7 | C13 | C12 | H6 | 0.2° | 0.0° |
| H9 | C15 | C16 | H10 | 6.5° | 0.0° |
| H15 | C20 | H16 | H17 | 120.0° | 120.0° |
| H18 | C21 | C22 | H20 | 59.6° | 61.6° |
| H18 | C21 | C22 | H21 | 59.9° | 58.4° |
| H19 | C21 | C22 | H20 | 179.7° | 58.4° |
| H19 | C21 | C22 | H21 | 60.8° | 178.4° |
| H5 | C11 | C12 | H6 | 0.1° | 0.0° |
| H11 | C18 | C19 | H13 | 56.6° | 178.5° |
| H11 | C18 | C19 | H14 | 63.5° | 58.4° |
| H12 | C18 | C19 | H13 | 176.3° | 58.4° |
| H12 | C18 | C19 | H14 | 56.1° | 61.7° |
