A1BY9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C2 | sing | 1.40Å | 1.38Å | |
| F3 | C2 | sing | 1.40Å | 1.38Å | |
| C2 | C5 | sing | 1.51Å | 1.51Å | |
| C2 | F4 | sing | 1.40Å | 1.37Å | |
| C5 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C17 | sing | 1.48Å | 1.48Å | |
| C15 | N14 | doub | 1.33Å | 1.33Å | Aromatic |
| C7 | N14 | sing | 1.32Å | 1.33Å | Aromatic |
| C7 | N8 | sing | 1.39Å | 1.40Å | |
| O21 | C17 | sing | 1.35Å | 1.34Å | Aromatic |
| O21 | C20 | sing | 1.34Å | 1.34Å | Aromatic |
| C17 | C18 | doub | 1.36Å | 1.35Å | Aromatic |
| C18 | N19 | sing | 1.34Å | 1.35Å | Aromatic |
| C20 | N19 | doub | 1.30Å | 1.30Å | Aromatic |
| N8 | C9 | sing | 1.35Å | 1.36Å | |
| C9 | O10 | doub | 1.21Å | 1.22Å | |
| C9 | C11 | sing | 1.51Å | 1.51Å | |
| C13 | C11 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| N8 | H5 | sing | 0.97Å | 1.00Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C2 | F3 | 107.9° | 109.5° |
| F1 | C2 | C5 | 109.4° | 109.5° |
| F1 | C2 | F4 | 107.3° | 109.5° |
| F3 | C2 | C5 | 112.4° | 109.5° |
| F3 | C2 | F4 | 108.9° | 109.5° |
| C5 | C2 | F4 | 110.7° | 109.5° |
| C2 | C5 | C16 | 118.7° | 120.7° |
| C2 | C5 | C6 | 121.9° | 120.7° |
| C16 | C5 | C6 | 119.5° | 118.7° |
| C5 | C16 | C15 | 118.9° | 119.2° |
| C5 | C16 | H9 | 120.5° | 120.5° |
| C5 | C6 | C7 | 119.0° | 119.3° |
| C5 | C6 | H1 | 120.5° | 120.4° |
| C16 | C15 | C17 | 118.8° | 119.7° |
| C16 | C15 | N14 | 120.5° | 120.6° |
| C15 | C16 | H9 | 120.6° | 120.4° |
| C6 | C7 | N14 | 119.9° | 120.8° |
| C6 | C7 | N8 | 123.1° | 119.6° |
| C7 | C6 | H1 | 120.5° | 120.3° |
| C17 | C15 | N14 | 120.7° | 119.7° |
| C15 | C17 | O21 | 125.5° | 126.6° |
| C15 | C17 | C18 | 128.2° | 126.6° |
| C15 | N14 | C7 | 122.4° | 121.4° |
| N14 | C7 | N8 | 117.0° | 119.6° |
| C7 | N8 | C9 | 125.8° | 120.0° |
| C7 | N8 | H5 | 117.1° | 120.0° |
| C17 | O21 | C20 | 108.4° | 107.7° |
| O21 | C17 | C18 | 106.2° | 106.8° |
| O21 | C20 | N19 | 108.9° | 109.1° |
| O21 | C20 | H4 | 125.6° | 125.5° |
| C17 | C18 | N19 | 108.3° | 107.5° |
| C17 | C18 | H10 | 125.8° | 126.2° |
| C18 | N19 | C20 | 108.1° | 108.9° |
| N19 | C18 | H10 | 125.8° | 126.2° |
| N19 | C20 | H4 | 125.5° | 125.4° |
| N8 | C9 | O10 | 122.1° | 120.0° |
| N8 | C9 | C11 | 117.6° | 120.0° |
| C9 | N8 | H5 | 117.1° | 120.0° |
| O10 | C9 | C11 | 120.3° | 120.0° |
| C9 | C11 | C13 | 120.6° | 117.4° |
| C9 | C11 | C12 | 115.7° | 117.5° |
| C9 | C11 | H6 | 116.5° | 115.6° |
| C11 | C13 | C12 | 60.0° | 60.0° |
| C13 | C11 | C12 | 59.8° | 60.0° |
| C11 | C13 | H2 | 120.0° | 117.5° |
| C11 | C13 | H3 | 120.0° | 117.5° |
| C13 | C11 | H6 | 116.0° | 117.5° |
| C13 | C12 | C11 | 60.2° | 60.0° |
| C12 | C13 | H2 | 120.0° | 117.5° |
| C12 | C13 | H3 | 120.0° | 117.5° |
| C13 | C12 | H7 | 120.0° | 117.5° |
| C13 | C12 | H8 | 120.0° | 117.5° |
| C12 | C11 | H6 | 116.1° | 117.6° |
| C11 | C12 | H7 | 120.0° | 117.5° |
| C11 | C12 | H8 | 120.0° | 117.5° |
| H2 | C13 | H3 | 109.5° | 115.5° |
| H7 | C12 | H8 | 109.4° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C2 | F3 | C5 | 120.7° | 120.0° |
| F1 | C2 | F3 | F4 | 116.1° | 120.0° |
| F1 | C2 | C5 | F4 | 118.0° | 120.0° |
| F1 | C2 | C5 | C16 | 49.4° | 90.0° |
| F1 | C2 | C5 | C6 | 129.9° | 90.3° |
| F3 | C2 | C5 | F4 | 122.1° | 120.0° |
| F3 | C2 | C5 | C16 | 169.2° | 150.0° |
| F3 | C2 | C5 | C6 | 10.0° | 29.7° |
| C2 | C5 | C16 | C6 | 179.2° | 179.7° |
| C2 | C5 | C16 | C15 | 179.4° | 179.8° |
| C2 | C5 | C6 | C7 | 179.5° | 179.8° |
| C2 | C5 | C6 | H1 | 0.5° | 0.3° |
| C2 | C5 | C16 | H9 | 0.6° | 0.3° |
| F4 | C2 | C5 | C16 | 68.7° | 30.0° |
| F4 | C2 | C5 | C6 | 112.1° | 149.7° |
| C5 | C16 | C15 | H9 | 180.0° | 179.9° |
| C16 | C5 | C6 | C7 | 0.3° | 0.0° |
| C5 | C16 | C15 | C17 | 179.1° | 180.0° |
| C5 | C16 | C15 | N14 | 0.2° | 0.1° |
| C16 | C5 | C6 | H1 | 179.7° | 180.0° |
| C6 | C5 | C16 | C15 | 0.2° | 0.1° |
| C5 | C6 | C7 | H1 | 180.0° | 180.0° |
| C5 | C6 | C7 | N14 | 0.5° | 0.1° |
| C5 | C6 | C7 | N8 | 178.8° | 180.0° |
| C6 | C5 | C16 | H9 | 179.8° | 180.0° |
| C16 | C15 | C17 | N14 | 179.0° | 179.9° |
| C16 | C15 | N14 | C7 | 0.4° | 0.1° |
| C16 | C15 | C17 | O21 | 11.0° | 0.4° |
| C16 | C15 | C17 | C18 | 167.4° | 180.0° |
| C6 | C7 | N14 | C15 | 0.5° | 0.1° |
| C6 | C7 | N14 | N8 | 179.4° | 179.9° |
| C6 | C7 | N8 | C9 | 18.8° | 174.9° |
| C6 | C7 | N8 | H5 | 161.2° | 5.0° |
| C17 | C15 | N14 | C7 | 179.3° | 180.0° |
| C15 | C17 | O21 | C18 | 178.7° | 179.7° |
| C15 | C17 | O21 | C20 | 179.0° | 179.9° |
| C15 | C17 | C18 | N19 | 179.2° | 179.9° |
| C17 | C15 | C16 | H9 | 0.8° | 0.1° |
| C15 | C17 | C18 | H10 | 0.8° | 0.0° |
| C15 | N14 | C7 | N8 | 178.9° | 180.0° |
| N14 | C15 | C17 | O21 | 170.0° | 179.7° |
| N14 | C15 | C17 | C18 | 11.5° | 0.1° |
| N14 | C15 | C16 | H9 | 179.8° | 180.0° |
| N14 | C7 | N8 | C9 | 160.5° | 5.1° |
| N14 | C7 | C6 | H1 | 179.5° | 180.0° |
| N14 | C7 | N8 | H5 | 19.5° | 174.9° |
| C7 | N8 | C9 | H5 | 180.0° | 179.9° |
| C7 | N8 | C9 | O10 | 1.1° | 5.1° |
| C7 | N8 | C9 | C11 | 178.5° | 174.9° |
| N8 | C7 | C6 | H1 | 1.1° | 0.0° |
| O21 | C17 | C18 | N19 | 0.6° | 0.3° |
| C17 | O21 | C20 | N19 | 0.1° | 0.5° |
| C17 | O21 | C20 | H4 | 179.9° | 179.9° |
| O21 | C17 | C18 | H10 | 179.5° | 179.7° |
| C20 | O21 | C17 | C18 | 0.3° | 0.5° |
| O21 | C20 | N19 | C18 | 0.5° | 0.3° |
| O21 | C20 | N19 | H4 | 180.0° | 179.6° |
| C17 | C18 | N19 | H10 | 180.0° | 180.0° |
| C17 | C18 | N19 | C20 | 0.6° | 0.0° |
| C18 | N19 | C20 | H4 | 179.6° | 180.0° |
| C20 | N19 | C18 | H10 | 179.4° | 180.0° |
| N8 | C9 | O10 | C11 | 179.6° | 180.0° |
| N8 | C9 | C11 | C13 | 158.8° | 180.0° |
| N8 | C9 | C11 | C12 | 132.5° | 111.4° |
| N8 | C9 | C11 | H6 | 9.1° | 34.4° |
| O10 | C9 | C11 | C13 | 21.6° | 0.0° |
| O10 | C9 | C11 | C12 | 47.1° | 68.5° |
| O10 | C9 | N8 | H5 | 178.9° | 175.0° |
| O10 | C9 | C11 | H6 | 171.3° | 145.6° |
| C9 | C11 | C13 | C12 | 103.8° | 107.5° |
| C9 | C11 | C13 | H6 | 149.9° | 144.9° |
| C9 | C11 | C12 | H6 | 141.8° | 145.1° |
| C9 | C11 | C13 | H2 | 5.7° | 0.0° |
| C9 | C11 | C13 | H3 | 146.7° | 145.0° |
| C11 | C9 | N8 | H5 | 1.5° | 5.1° |
| C9 | C11 | C12 | H7 | 2.4° | 0.1° |
| C9 | C11 | C12 | H8 | 138.5° | 145.1° |
| C11 | C13 | C12 | H2 | 109.5° | 107.5° |
| C11 | C13 | C12 | H3 | 109.5° | 107.5° |
| C13 | C11 | C12 | H6 | 106.3° | 107.4° |
| C11 | C13 | H2 | H3 | 144.7° | 145.6° |
| C11 | C13 | C12 | H7 | 109.5° | 107.5° |
| C11 | C13 | C12 | H8 | 109.5° | 107.5° |
| C12 | C13 | H2 | H3 | 144.7° | 145.7° |
| C13 | C12 | H7 | H8 | 144.6° | 145.7° |
| C11 | C12 | H7 | H8 | 144.6° | 145.7° |
| H2 | C13 | C11 | H6 | 144.1° | 144.9° |
| H2 | C13 | C12 | H7 | 0.0° | 0.0° |
| H2 | C13 | C12 | H8 | 141.0° | 145.0° |
| H3 | C13 | C11 | H6 | 3.1° | 0.0° |
| H3 | C13 | C12 | H7 | 141.0° | 145.0° |
| H3 | C13 | C12 | H8 | 0.1° | 0.0° |
| H6 | C11 | C12 | H7 | 144.2° | 145.0° |
| H6 | C11 | C12 | H8 | 3.2° | 0.0° |
