A1CYY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C10 | N11 | sing | 1.47Å | 1.45Å | |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.36Å | 1.38Å | Aromatic |
| C9 | C23 | doub | 1.37Å | 1.39Å | Aromatic |
| N11 | C12 | sing | 1.40Å | 1.35Å | |
| C7 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C23 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.53Å | 1.47Å | |
| C15 | C16 | sing | 1.53Å | 1.46Å | |
| C6 | C5 | doub | 1.41Å | 1.40Å | Aromatic |
| C6 | C4 | sing | 1.46Å | 1.42Å | Aromatic |
| C12 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | N2 | sing | 1.37Å | 1.36Å | Aromatic |
| C4 | N3 | doub | 1.30Å | 1.31Å | Aromatic |
| N2 | C1 | sing | 1.47Å | 1.45Å | |
| N2 | N3 | sing | 1.40Å | 1.36Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C13 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.36Å | Aromatic |
| C14 | C16 | sing | 1.53Å | 1.46Å | |
| C16 | F17 | sing | 1.40Å | 1.36Å | |
| C16 | F18 | sing | 1.40Å | 1.36Å | |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| N11 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | N11 | 114.2° | 109.5° |
| C10 | C9 | C8 | 120.7° | 119.6° |
| C10 | C9 | C23 | 120.3° | 119.6° |
| C9 | C10 | H5 | 108.3° | 109.4° |
| C9 | C10 | H6 | 108.3° | 109.5° |
| C10 | N11 | C12 | 122.2° | 120.0° |
| N11 | C10 | H5 | 108.3° | 109.5° |
| N11 | C10 | H6 | 108.3° | 109.4° |
| C10 | N11 | H17 | 106.2° | 120.0° |
| C9 | C8 | C7 | 121.3° | 120.7° |
| C8 | C9 | C23 | 119.0° | 120.8° |
| C9 | C8 | H4 | 119.3° | 119.6° |
| C8 | C7 | C6 | 120.0° | 119.7° |
| C8 | C7 | H3 | 120.0° | 120.2° |
| C7 | C8 | H4 | 119.3° | 119.7° |
| C9 | C23 | C5 | 119.6° | 119.9° |
| C9 | C23 | H16 | 120.2° | 120.1° |
| N11 | C12 | C22 | 120.0° | 120.1° |
| N11 | C12 | C13 | 120.2° | 120.0° |
| C12 | N11 | H17 | 106.2° | 120.0° |
| C7 | C6 | C5 | 118.5° | 119.6° |
| C7 | C6 | C4 | 137.1° | 134.0° |
| C6 | C7 | H3 | 120.0° | 120.1° |
| C23 | C5 | C6 | 121.6° | 119.4° |
| C23 | C5 | N2 | 131.9° | 133.9° |
| C5 | C23 | H16 | 120.2° | 120.0° |
| C14 | C15 | C16 | 59.9° | 60.0° |
| C15 | C14 | C13 | 123.2° | 117.5° |
| C15 | C14 | C16 | 59.5° | 60.0° |
| C15 | C14 | H2 | 113.9° | 117.5° |
| C14 | C15 | H10 | 120.0° | 117.5° |
| C14 | C15 | H11 | 120.0° | 117.5° |
| C15 | C16 | C14 | 60.6° | 60.0° |
| C15 | C16 | F17 | 120.4° | 117.5° |
| C15 | C16 | F18 | 120.5° | 117.5° |
| C16 | C15 | H10 | 120.0° | 117.5° |
| C16 | C15 | H11 | 120.0° | 117.5° |
| C5 | C6 | C4 | 104.4° | 106.3° |
| C6 | C5 | N2 | 106.5° | 106.7° |
| C6 | C4 | N3 | 111.4° | 107.8° |
| C6 | C4 | H1 | 124.3° | 126.1° |
| C22 | C12 | C13 | 119.8° | 119.9° |
| C12 | C22 | C21 | 120.4° | 119.9° |
| C12 | C22 | H15 | 119.8° | 120.0° |
| C12 | C13 | C14 | 121.8° | 120.1° |
| C12 | C13 | C19 | 118.4° | 119.9° |
| C22 | C21 | C20 | 120.2° | 120.1° |
| C22 | C21 | H14 | 119.9° | 120.0° |
| C21 | C22 | H15 | 119.8° | 120.1° |
| C5 | N2 | C1 | 128.1° | 125.4° |
| C5 | N2 | N3 | 111.4° | 109.1° |
| C4 | N3 | N2 | 106.2° | 110.1° |
| N3 | C4 | H1 | 124.3° | 126.1° |
| C1 | N2 | N3 | 120.5° | 125.4° |
| N2 | C1 | H7 | 109.5° | 109.5° |
| N2 | C1 | H8 | 109.5° | 109.5° |
| N2 | C1 | H9 | 109.4° | 109.5° |
| C14 | C13 | C19 | 119.8° | 120.1° |
| C13 | C14 | C16 | 122.8° | 117.5° |
| C13 | C14 | H2 | 113.3° | 115.5° |
| C13 | C19 | C20 | 121.1° | 120.1° |
| C13 | C19 | H12 | 119.4° | 119.9° |
| C21 | C20 | C19 | 120.1° | 120.2° |
| C21 | C20 | H13 | 119.9° | 119.9° |
| C20 | C21 | H14 | 119.9° | 120.0° |
| C14 | C16 | F17 | 120.6° | 117.5° |
| C14 | C16 | F18 | 120.3° | 117.5° |
| C16 | C14 | H2 | 114.1° | 117.5° |
| F17 | C16 | F18 | 108.0° | 115.6° |
| C20 | C19 | H12 | 119.4° | 120.0° |
| C19 | C20 | H13 | 119.9° | 119.9° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.4° |
| H7 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H10 | C15 | H11 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | N11 | H5 | 120.7° | 120.0° |
| C9 | C10 | N11 | H6 | 120.7° | 120.0° |
| C10 | C9 | C8 | C23 | 179.6° | 180.0° |
| C10 | C9 | C8 | C7 | 179.4° | 180.0° |
| C9 | C10 | N11 | C12 | 73.9° | 180.0° |
| C10 | C9 | C23 | C5 | 179.3° | 180.0° |
| C10 | C9 | C8 | H4 | 0.6° | 0.0° |
| C9 | C10 | H5 | H6 | 117.8° | 120.0° |
| C10 | C9 | C23 | H16 | 0.7° | 0.0° |
| C9 | C10 | N11 | H17 | 47.9° | 0.0° |
| N11 | C10 | C9 | C8 | 118.7° | 90.0° |
| N11 | C10 | C9 | C23 | 61.0° | 90.0° |
| C10 | N11 | C12 | H17 | 121.8° | 179.9° |
| C10 | N11 | C12 | C22 | 1.1° | 0.0° |
| C10 | N11 | C12 | C13 | 177.9° | 179.7° |
| N11 | C10 | H5 | H6 | 117.9° | 120.0° |
| C9 | C8 | C7 | H4 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.1° | 0.0° |
| C8 | C9 | C23 | C5 | 0.3° | 0.1° |
| C9 | C8 | C7 | H3 | 179.9° | 180.0° |
| C8 | C9 | C10 | H5 | 120.6° | 150.0° |
| C8 | C9 | C10 | H6 | 2.0° | 30.0° |
| C8 | C9 | C23 | H16 | 179.7° | 180.0° |
| C7 | C8 | C9 | C23 | 0.2° | 0.0° |
| C8 | C7 | C6 | H3 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.0° | 0.0° |
| C8 | C7 | C6 | C4 | 179.0° | 180.0° |
| C9 | C23 | C5 | H16 | 180.0° | 180.0° |
| C9 | C23 | C5 | C6 | 0.2° | 0.1° |
| C9 | C23 | C5 | N2 | 179.1° | 179.7° |
| C23 | C9 | C8 | H4 | 179.8° | 180.0° |
| C23 | C9 | C10 | H5 | 59.7° | 30.0° |
| C23 | C9 | C10 | H6 | 178.3° | 150.1° |
| N11 | C12 | C22 | C13 | 179.0° | 179.7° |
| N11 | C12 | C22 | C21 | 178.8° | 179.8° |
| N11 | C12 | C13 | C14 | 0.5° | 0.3° |
| N11 | C12 | C13 | C19 | 178.9° | 179.8° |
| C12 | N11 | C10 | H5 | 165.5° | 60.0° |
| C12 | N11 | C10 | H6 | 46.8° | 60.0° |
| N11 | C12 | C22 | H15 | 1.2° | 0.3° |
| C7 | C6 | C5 | C23 | 0.1° | 0.1° |
| C7 | C6 | C5 | C4 | 179.3° | 180.0° |
| C7 | C6 | C5 | N2 | 179.4° | 179.8° |
| C7 | C6 | C4 | N3 | 179.2° | 180.0° |
| C7 | C6 | C4 | H1 | 0.8° | 0.2° |
| C6 | C7 | C8 | H4 | 179.9° | 180.0° |
| C23 | C5 | C6 | N2 | 179.5° | 179.8° |
| C23 | C5 | C6 | C4 | 179.4° | 179.9° |
| C23 | C5 | N2 | C1 | 1.6° | 0.3° |
| C23 | C5 | N2 | N3 | 179.3° | 179.8° |
| C14 | C15 | C16 | H10 | 109.4° | 107.5° |
| C14 | C15 | C16 | H11 | 109.4° | 107.5° |
| C15 | C14 | C13 | C12 | 77.9° | 171.4° |
| C15 | C14 | C13 | C16 | 72.6° | 68.6° |
| C15 | C14 | C13 | H2 | 143.9° | 145.6° |
| C15 | C14 | C13 | C19 | 103.6° | 8.7° |
| C15 | C14 | C16 | H2 | 104.6° | 107.5° |
| C14 | C15 | C16 | F17 | 110.3° | 107.5° |
| C14 | C15 | C16 | F18 | 109.9° | 107.5° |
| C14 | C15 | H10 | H11 | 144.8° | 145.7° |
| C15 | C16 | F17 | F18 | 144.2° | 145.7° |
| C16 | C15 | H10 | H11 | 144.8° | 145.6° |
| C5 | C6 | C4 | N3 | 0.1° | 0.0° |
| C6 | C5 | N2 | C1 | 179.0° | 180.0° |
| C6 | C5 | N2 | N3 | 0.1° | 0.4° |
| C5 | C6 | C4 | H1 | 179.9° | 179.8° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C6 | C5 | C23 | H16 | 179.7° | 180.0° |
| C4 | C6 | C5 | N2 | 0.1° | 0.2° |
| C6 | C4 | N3 | H1 | 180.0° | 179.8° |
| C6 | C4 | N3 | N2 | 0.1° | 0.2° |
| C4 | C6 | C7 | H3 | 1.0° | 0.0° |
| C12 | C22 | C21 | H15 | 180.0° | 179.9° |
| C22 | C12 | C13 | C14 | 178.5° | 180.0° |
| C22 | C12 | C13 | C19 | 0.1° | 0.0° |
| C12 | C22 | C21 | C20 | 0.1° | 0.0° |
| C12 | C22 | C21 | H14 | 179.9° | 180.0° |
| C22 | C12 | N11 | H17 | 122.9° | 180.0° |
| C13 | C12 | C22 | C21 | 0.2° | 0.0° |
| C12 | C13 | C14 | C19 | 178.4° | 179.9° |
| C12 | C13 | C14 | C16 | 150.5° | 120.0° |
| C12 | C13 | C19 | C20 | 0.0° | 0.1° |
| C12 | C13 | C14 | H2 | 65.9° | 25.7° |
| C12 | C13 | C19 | H12 | 179.9° | 180.0° |
| C13 | C12 | C22 | H15 | 179.8° | 180.0° |
| C13 | C12 | N11 | H17 | 56.1° | 0.2° |
| C22 | C21 | C20 | H14 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 0.0° | 0.1° |
| C22 | C21 | C20 | H13 | 179.9° | 180.0° |
| C5 | N2 | N3 | C4 | 0.0° | 0.4° |
| C5 | N2 | C1 | N3 | 179.0° | 179.5° |
| C5 | N2 | C1 | H7 | 179.0° | 90.0° |
| C5 | N2 | C1 | H8 | 59.0° | 150.1° |
| C5 | N2 | C1 | H9 | 61.0° | 30.0° |
| N2 | C5 | C23 | H16 | 0.9° | 0.3° |
| C4 | N3 | N2 | C1 | 179.1° | 180.0° |
| N2 | C1 | H7 | H8 | 120.0° | 119.9° |
| N2 | C1 | H7 | H9 | 120.0° | 120.1° |
| N2 | C1 | H8 | H9 | 120.0° | 120.0° |
| N2 | N3 | C4 | H1 | 179.9° | 180.0° |
| N3 | N2 | C1 | H7 | 0.0° | 89.5° |
| N3 | N2 | C1 | H8 | 120.0° | 30.4° |
| N3 | N2 | C1 | H9 | 120.0° | 150.4° |
| C13 | C14 | C16 | H2 | 143.3° | 145.0° |
| C13 | C14 | C16 | F17 | 2.1° | 0.0° |
| C13 | C14 | C16 | F18 | 137.7° | 145.0° |
| C14 | C13 | C19 | C20 | 178.5° | 180.0° |
| C13 | C14 | C15 | H10 | 139.1° | 145.0° |
| C13 | C14 | C15 | H11 | 2.0° | 0.1° |
| C14 | C13 | C19 | H12 | 1.6° | 0.1° |
| C13 | C19 | C20 | C21 | 0.1° | 0.1° |
| C19 | C13 | C14 | C16 | 31.1° | 59.9° |
| C13 | C19 | C20 | H12 | 180.0° | 179.9° |
| C19 | C13 | C14 | H2 | 112.5° | 154.4° |
| C13 | C19 | C20 | H13 | 180.0° | 180.0° |
| C21 | C20 | C19 | H13 | 180.0° | 179.9° |
| C21 | C20 | C19 | H12 | 179.9° | 180.0° |
| C20 | C21 | C22 | H15 | 179.9° | 180.0° |
| C14 | C16 | F17 | F18 | 144.1° | 145.7° |
| F17 | C16 | C14 | H2 | 145.4° | 145.1° |
| F17 | C16 | C15 | H10 | 140.3° | 145.0° |
| F17 | C16 | C15 | H11 | 0.9° | 0.0° |
| F18 | C16 | C14 | H2 | 5.7° | 0.0° |
| F18 | C16 | C15 | H10 | 0.5° | 0.0° |
| F18 | C16 | C15 | H11 | 140.7° | 145.0° |
| C19 | C20 | C21 | H14 | 180.0° | 180.0° |
| H2 | C14 | C15 | H10 | 4.6° | 0.0° |
| H2 | C14 | C15 | H11 | 145.7° | 145.0° |
| H3 | C7 | C8 | H4 | 0.1° | 0.0° |
| H5 | C10 | N11 | H17 | 72.8° | 120.0° |
| H6 | C10 | N11 | H17 | 168.6° | 120.0° |
| H7 | C1 | H8 | H9 | 120.0° | 120.0° |
| H12 | C19 | C20 | H13 | 0.1° | 0.1° |
| H13 | C20 | C21 | H14 | 0.0° | 0.0° |
| H14 | C21 | C22 | H15 | 0.1° | 0.1° |
