AYN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F20 | C19 | sing | 1.40Å | 1.40Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| F22 | C19 | sing | 1.40Å | 1.40Å | |
| C5 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | C2 | doub | 1.37Å | 1.37Å | Aromatic |
| C19 | C15 | sing | 1.51Å | 1.51Å | |
| C19 | F21 | sing | 1.40Å | 1.39Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.41Å | 1.42Å | Aromatic |
| C4 | N7 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | N7 | sing | 1.40Å | 1.41Å | |
| C3 | C9 | sing | 1.42Å | 1.41Å | Aromatic |
| N7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.36Å | 1.36Å | Aromatic |
| C8 | C10 | sing | 1.47Å | 1.48Å | |
| C10 | N12 | sing | 1.35Å | 1.35Å | |
| C10 | O11 | doub | 1.22Å | 1.22Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| N12 | H8 | sing | 0.97Å | 1.00Å | |
| N12 | H9 | sing | 0.97Å | 1.00Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F20 | C19 | F22 | 108.7° | 109.5° |
| F20 | C19 | C15 | 110.9° | 109.4° |
| F20 | C19 | F21 | 109.6° | 109.4° |
| C5 | C6 | C1 | 120.1° | 120.6° |
| C6 | C5 | C4 | 120.0° | 119.8° |
| C6 | C5 | H6 | 120.0° | 120.1° |
| C5 | C6 | H7 | 120.0° | 119.7° |
| C6 | C1 | C2 | 121.1° | 120.6° |
| C6 | C1 | H1 | 119.5° | 119.7° |
| C1 | C6 | H7 | 119.9° | 119.7° |
| F22 | C19 | C15 | 111.2° | 109.5° |
| F22 | C19 | F21 | 109.4° | 109.5° |
| C5 | C4 | C3 | 119.3° | 119.5° |
| C5 | C4 | N7 | 133.2° | 133.2° |
| C4 | C5 | H6 | 120.0° | 120.1° |
| C1 | C2 | C3 | 119.8° | 119.8° |
| C2 | C1 | H1 | 119.5° | 119.7° |
| C1 | C2 | H2 | 120.1° | 120.1° |
| C15 | C19 | F21 | 107.1° | 109.5° |
| C19 | C15 | C16 | 120.8° | 120.0° |
| C19 | C15 | C14 | 119.1° | 120.0° |
| C16 | C15 | C14 | 120.1° | 120.1° |
| C15 | C16 | C17 | 119.8° | 120.1° |
| C15 | C16 | H5 | 120.1° | 119.9° |
| C15 | C14 | C13 | 120.6° | 119.9° |
| C15 | C14 | H4 | 119.7° | 120.0° |
| C16 | C17 | C18 | 120.1° | 120.1° |
| C17 | C16 | H5 | 120.1° | 119.9° |
| C16 | C17 | H10 | 120.0° | 120.0° |
| C14 | C13 | C18 | 119.1° | 119.9° |
| C14 | C13 | N7 | 118.2° | 120.1° |
| C13 | C14 | H4 | 119.7° | 120.1° |
| C3 | C4 | N7 | 107.5° | 107.4° |
| C4 | C3 | C2 | 119.7° | 119.6° |
| C4 | C3 | C9 | 106.9° | 107.0° |
| C4 | N7 | C13 | 123.1° | 125.7° |
| C4 | N7 | C8 | 108.4° | 108.7° |
| C17 | C18 | C13 | 120.3° | 119.9° |
| C18 | C17 | H10 | 120.0° | 119.9° |
| C17 | C18 | H11 | 119.8° | 120.0° |
| C2 | C3 | C9 | 133.4° | 133.3° |
| C3 | C2 | H2 | 120.1° | 120.1° |
| C18 | C13 | N7 | 122.7° | 120.0° |
| C13 | C18 | H11 | 119.8° | 120.1° |
| C13 | N7 | C8 | 128.4° | 125.6° |
| C3 | C9 | C8 | 108.1° | 107.8° |
| C3 | C9 | H3 | 125.9° | 126.1° |
| N7 | C8 | C9 | 109.0° | 109.1° |
| N7 | C8 | C10 | 127.8° | 125.5° |
| C9 | C8 | C10 | 123.1° | 125.4° |
| C8 | C9 | H3 | 125.9° | 126.1° |
| C8 | C10 | N12 | 120.8° | 120.0° |
| C8 | C10 | O11 | 120.0° | 120.0° |
| N12 | C10 | O11 | 119.2° | 120.0° |
| C10 | N12 | H8 | 120.0° | 120.1° |
| C10 | N12 | H9 | 120.0° | 120.0° |
| H8 | N12 | H9 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F20 | C19 | F22 | C15 | 122.3° | 120.0° |
| F20 | C19 | F22 | F21 | 119.6° | 120.0° |
| F20 | C19 | C15 | F21 | 119.5° | 119.9° |
| F20 | C19 | C15 | C16 | 36.6° | 120.0° |
| F20 | C19 | C15 | C14 | 143.9° | 60.1° |
| C5 | C6 | C1 | H7 | 180.0° | 179.5° |
| C6 | C5 | C4 | H6 | 180.0° | 179.8° |
| C5 | C6 | C1 | C2 | 0.7° | 0.5° |
| C6 | C5 | C4 | C3 | 0.2° | 0.3° |
| C6 | C5 | C4 | N7 | 179.9° | 179.8° |
| C5 | C6 | C1 | H1 | 179.4° | 179.7° |
| C1 | C6 | C5 | C4 | 0.4° | 0.5° |
| C6 | C1 | C2 | H1 | 180.0° | 179.8° |
| C6 | C1 | C2 | C3 | 0.8° | 0.2° |
| C6 | C1 | C2 | H2 | 179.2° | 179.8° |
| C1 | C6 | C5 | H6 | 179.7° | 179.7° |
| F22 | C19 | C15 | F21 | 119.5° | 120.1° |
| F22 | C19 | C15 | C16 | 157.7° | 120.0° |
| F22 | C19 | C15 | C14 | 22.9° | 59.9° |
| C5 | C4 | C3 | N7 | 179.9° | 180.0° |
| C5 | C4 | C3 | C2 | 0.4° | 0.0° |
| C5 | C4 | N7 | C13 | 1.7° | 0.0° |
| C5 | C4 | C3 | C9 | 179.9° | 180.0° |
| C5 | C4 | N7 | C8 | 179.2° | 180.0° |
| C4 | C5 | C6 | H7 | 179.7° | 180.0° |
| C1 | C2 | C3 | C4 | 0.7° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C9 | 179.7° | 180.0° |
| C2 | C1 | C6 | H7 | 179.3° | 180.0° |
| C19 | C15 | C16 | C14 | 179.5° | 179.9° |
| C19 | C15 | C16 | C17 | 180.0° | 179.9° |
| C19 | C15 | C14 | C13 | 179.0° | 179.9° |
| C19 | C15 | C14 | H4 | 1.0° | 0.0° |
| C19 | C15 | C16 | H5 | 0.0° | 0.0° |
| F21 | C19 | C15 | C16 | 82.9° | 0.1° |
| F21 | C19 | C15 | C14 | 96.6° | 180.0° |
| C15 | C16 | C17 | H5 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.5° | 0.0° |
| C15 | C16 | C17 | C18 | 0.5° | 0.0° |
| C16 | C15 | C14 | H4 | 179.5° | 179.9° |
| C15 | C16 | C17 | H10 | 179.6° | 180.0° |
| C14 | C15 | C16 | C17 | 0.5° | 0.0° |
| C15 | C14 | C13 | H4 | 180.0° | 179.9° |
| C15 | C14 | C13 | C18 | 1.5° | 0.1° |
| C15 | C14 | C13 | N7 | 179.0° | 179.8° |
| C14 | C15 | C16 | H5 | 179.5° | 179.9° |
| C16 | C17 | C18 | H10 | 180.0° | 180.0° |
| C16 | C17 | C18 | C13 | 0.6° | 0.1° |
| C16 | C17 | C18 | H11 | 179.4° | 179.7° |
| C14 | C13 | N7 | C4 | 116.5° | 111.9° |
| C14 | C13 | C18 | C17 | 1.5° | 0.1° |
| C14 | C13 | C18 | N7 | 177.4° | 179.8° |
| C14 | C13 | N7 | C8 | 60.4° | 68.1° |
| C14 | C13 | C18 | H11 | 178.5° | 179.7° |
| C4 | C3 | C2 | C9 | 179.7° | 180.0° |
| C3 | C4 | N7 | C13 | 178.2° | 180.0° |
| C3 | C4 | N7 | C8 | 0.7° | 0.0° |
| C4 | C3 | C9 | C8 | 0.6° | 0.0° |
| C4 | C3 | C2 | H2 | 179.4° | 180.0° |
| C4 | C3 | C9 | H3 | 179.4° | 180.0° |
| C3 | C4 | C5 | H6 | 179.8° | 180.0° |
| N7 | C4 | C3 | C2 | 179.7° | 180.0° |
| C4 | N7 | C13 | C18 | 60.9° | 68.3° |
| C4 | N7 | C13 | C8 | 176.9° | 180.0° |
| N7 | C4 | C3 | C9 | 0.0° | 0.0° |
| C4 | N7 | C8 | C9 | 1.1° | 0.0° |
| C4 | N7 | C8 | C10 | 179.6° | 180.0° |
| N7 | C4 | C5 | H6 | 0.1° | 0.0° |
| C17 | C18 | C13 | H11 | 180.0° | 179.6° |
| C17 | C18 | C13 | N7 | 178.9° | 179.7° |
| C18 | C17 | C16 | H5 | 179.6° | 180.0° |
| C2 | C3 | C9 | C8 | 179.7° | 180.0° |
| C3 | C2 | C1 | H1 | 179.2° | 180.0° |
| C2 | C3 | C9 | H3 | 0.3° | 0.0° |
| C18 | C13 | N7 | C8 | 122.2° | 111.7° |
| C18 | C13 | C14 | H4 | 178.5° | 180.0° |
| C13 | C18 | C17 | H10 | 179.4° | 180.0° |
| C13 | N7 | C8 | C9 | 178.4° | 180.0° |
| C13 | N7 | C8 | C10 | 3.1° | 0.0° |
| N7 | C13 | C14 | H4 | 1.0° | 0.2° |
| N7 | C13 | C18 | H11 | 1.1° | 0.1° |
| C3 | C9 | C8 | N7 | 1.1° | 0.0° |
| C3 | C9 | C8 | H3 | 180.0° | 180.0° |
| C3 | C9 | C8 | C10 | 179.6° | 180.0° |
| C9 | C3 | C2 | H2 | 0.3° | 0.0° |
| N7 | C8 | C9 | C10 | 178.6° | 180.0° |
| N7 | C8 | C10 | N12 | 143.0° | 175.2° |
| N7 | C8 | C10 | O11 | 38.8° | 4.8° |
| N7 | C8 | C9 | H3 | 179.0° | 180.0° |
| C9 | C8 | C10 | N12 | 38.7° | 4.8° |
| C9 | C8 | C10 | O11 | 139.4° | 175.2° |
| C8 | C10 | N12 | O11 | 178.2° | 180.0° |
| C10 | C8 | C9 | H3 | 0.4° | 0.1° |
| C8 | C10 | N12 | H8 | 178.2° | 5.1° |
| C8 | C10 | N12 | H9 | 1.8° | 175.0° |
| C10 | N12 | H8 | H9 | 180.0° | 180.0° |
| O11 | C10 | N12 | H8 | 0.0° | 175.0° |
| O11 | C10 | N12 | H9 | 180.0° | 5.0° |
| H1 | C1 | C2 | H2 | 0.8° | 0.0° |
| H1 | C1 | C6 | H7 | 0.6° | 0.2° |
| H5 | C16 | C17 | H10 | 0.4° | 0.1° |
| H6 | C5 | C6 | H7 | 0.3° | 0.2° |
| H10 | C17 | C18 | H11 | 0.6° | 0.3° |
