A1AOY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.76Å | 1.74Å | |
| S1 | N8 | sing | 1.66Å | 1.62Å | |
| S1 | O12 | doub | 1.42Å | 1.43Å | |
| S1 | O13 | doub | 1.42Å | 1.43Å | |
| C2 | C4 | doub | 1.32Å | 1.37Å | Aromatic |
| C2 | S3 | sing | 1.75Å | 1.72Å | Aromatic |
| S3 | C9 | sing | 1.76Å | 1.74Å | Aromatic |
| C4 | C6 | sing | 1.45Å | 1.44Å | Aromatic |
| C4 | C25 | sing | 1.51Å | 1.50Å | |
| C5 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C7 | sing | 1.51Å | 1.50Å | |
| C5 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| C6 | C15 | sing | 1.41Å | 1.39Å | Aromatic |
| C7 | F20 | sing | 1.40Å | 1.33Å | |
| C7 | F21 | sing | 1.40Å | 1.33Å | |
| C7 | F22 | sing | 1.40Å | 1.34Å | |
| N8 | C10 | sing | 1.39Å | 1.43Å | |
| C9 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C23 | sing | 1.48Å | 1.49Å | |
| C15 | C24 | doub | 1.37Å | 1.37Å | Aromatic |
| C16 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C26 | doub | 1.37Å | 1.38Å | Aromatic |
| N18 | C28 | doub | 1.32Å | 1.34Å | Aromatic |
| N18 | C29 | sing | 1.32Å | 1.34Å | Aromatic |
| C23 | C30 | doub | 1.40Å | 1.39Å | Aromatic |
| C23 | C31 | sing | 1.40Å | 1.39Å | Aromatic |
| C24 | F27 | sing | 1.35Å | 1.35Å | |
| C24 | C26 | sing | 1.39Å | 1.37Å | Aromatic |
| C28 | C30 | sing | 1.38Å | 1.38Å | Aromatic |
| C29 | C31 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | H34 | sing | 1.08Å | 1.08Å | |
| C17 | H36 | sing | 1.08Å | 1.08Å | |
| C26 | H41 | sing | 1.08Å | 1.08Å | |
| C28 | H42 | sing | 1.08Å | 1.08Å | |
| N8 | H32 | sing | 0.97Å | 1.00Å | |
| C11 | H33 | sing | 1.08Å | 1.08Å | |
| C16 | H35 | sing | 1.08Å | 1.08Å | |
| C19 | H37 | sing | 1.08Å | 1.08Å | |
| C25 | H40 | sing | 1.09Å | 1.10Å | |
| C25 | H38 | sing | 1.09Å | 1.10Å | |
| C25 | H39 | sing | 1.09Å | 1.10Å | |
| C29 | H43 | sing | 1.08Å | 1.08Å | |
| C30 | H44 | sing | 1.08Å | 1.08Å | |
| C31 | H45 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | N8 | 106.9° | 107.2° |
| C2 | S1 | O12 | 107.0° | 106.4° |
| C2 | S1 | O13 | 106.7° | 106.4° |
| S1 | C2 | C4 | 129.5° | 124.3° |
| S1 | C2 | S3 | 120.1° | 124.3° |
| N8 | S1 | O12 | 108.6° | 106.4° |
| N8 | S1 | O13 | 107.1° | 106.4° |
| S1 | N8 | C10 | 126.4° | 120.0° |
| S1 | N8 | H32 | 105.1° | 120.0° |
| O12 | S1 | O13 | 119.9° | 123.2° |
| C4 | C2 | S3 | 110.4° | 111.4° |
| C2 | C4 | C6 | 115.8° | 114.9° |
| C2 | C4 | C25 | 119.2° | 122.6° |
| C2 | S3 | C9 | 92.4° | 92.2° |
| S3 | C9 | C6 | 112.0° | 109.7° |
| S3 | C9 | C17 | 126.9° | 130.4° |
| C6 | C4 | C25 | 125.1° | 122.5° |
| C4 | C6 | C9 | 109.4° | 111.8° |
| C4 | C6 | C15 | 131.7° | 129.3° |
| C4 | C25 | H40 | 109.5° | 109.4° |
| C4 | C25 | H38 | 109.5° | 109.4° |
| C4 | C25 | H39 | 109.4° | 109.4° |
| C11 | C5 | C7 | 119.6° | 120.0° |
| C11 | C5 | C10 | 119.6° | 120.1° |
| C5 | C11 | C14 | 121.2° | 119.9° |
| C5 | C11 | H33 | 119.4° | 120.1° |
| C7 | C5 | C10 | 120.7° | 120.0° |
| C5 | C7 | F20 | 113.1° | 109.5° |
| C5 | C7 | F21 | 111.9° | 109.5° |
| C5 | C7 | F22 | 112.5° | 109.4° |
| C5 | C10 | N8 | 119.5° | 120.0° |
| C5 | C10 | C16 | 119.5° | 120.1° |
| C9 | C6 | C15 | 119.0° | 118.9° |
| C6 | C9 | C17 | 121.0° | 119.9° |
| C6 | C15 | C24 | 118.2° | 120.3° |
| C6 | C15 | H34 | 120.9° | 119.9° |
| F20 | C7 | F21 | 106.6° | 109.5° |
| F20 | C7 | F22 | 105.9° | 109.4° |
| F21 | C7 | F22 | 106.4° | 109.5° |
| N8 | C10 | C16 | 121.0° | 119.9° |
| C10 | N8 | H32 | 105.1° | 120.0° |
| C9 | C17 | C26 | 119.5° | 120.3° |
| C9 | C17 | H36 | 120.3° | 119.9° |
| C10 | C16 | C19 | 120.1° | 120.0° |
| C10 | C16 | H35 | 119.9° | 120.0° |
| C11 | C14 | C19 | 118.2° | 119.9° |
| C11 | C14 | C23 | 120.9° | 120.1° |
| C14 | C11 | H33 | 119.4° | 120.0° |
| C19 | C14 | C23 | 120.9° | 120.0° |
| C14 | C19 | C16 | 121.4° | 119.9° |
| C14 | C19 | H37 | 119.3° | 120.1° |
| C14 | C23 | C30 | 121.3° | 120.9° |
| C14 | C23 | C31 | 121.6° | 120.9° |
| C15 | C24 | F27 | 117.8° | 119.8° |
| C15 | C24 | C26 | 123.8° | 120.3° |
| C24 | C15 | H34 | 120.9° | 119.8° |
| C19 | C16 | H35 | 120.0° | 120.0° |
| C16 | C19 | H37 | 119.3° | 120.0° |
| C17 | C26 | C24 | 118.5° | 120.2° |
| C26 | C17 | H36 | 120.3° | 119.8° |
| C17 | C26 | H41 | 120.8° | 119.9° |
| C28 | N18 | C29 | 116.7° | 122.0° |
| N18 | C28 | C30 | 123.7° | 120.9° |
| N18 | C28 | H42 | 118.1° | 119.5° |
| N18 | C29 | C31 | 123.7° | 120.9° |
| N18 | C29 | H43 | 118.1° | 119.6° |
| C30 | C23 | C31 | 117.1° | 118.2° |
| C23 | C30 | C28 | 119.4° | 119.0° |
| C23 | C30 | H44 | 120.3° | 120.5° |
| C23 | C31 | C29 | 119.3° | 119.0° |
| C23 | C31 | H45 | 120.3° | 120.5° |
| F27 | C24 | C26 | 118.4° | 119.8° |
| C24 | C26 | H41 | 120.7° | 119.9° |
| C30 | C28 | H42 | 118.1° | 119.6° |
| C28 | C30 | H44 | 120.3° | 120.5° |
| C31 | C29 | H43 | 118.1° | 119.5° |
| C29 | C31 | H45 | 120.3° | 120.5° |
| H40 | C25 | H38 | 109.5° | 109.6° |
| H40 | C25 | H39 | 109.5° | 109.5° |
| H38 | C25 | H39 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | S1 | N8 | O12 | 115.1° | 113.5° |
| C2 | S1 | N8 | O13 | 114.1° | 113.5° |
| C2 | S1 | O12 | O13 | 121.5° | 122.9° |
| S1 | C2 | C4 | S3 | 179.5° | 180.0° |
| S1 | C2 | S3 | C9 | 179.9° | 179.8° |
| S1 | C2 | C4 | C6 | 179.8° | 180.0° |
| S1 | C2 | C4 | C25 | 0.3° | 0.3° |
| C2 | S1 | N8 | C10 | 65.9° | 60.1° |
| C2 | S1 | N8 | H32 | 171.8° | 119.8° |
| N8 | S1 | O12 | O13 | 123.5° | 123.0° |
| N8 | S1 | C2 | C4 | 52.2° | 83.4° |
| N8 | S1 | C2 | S3 | 127.2° | 96.6° |
| S1 | N8 | C10 | C5 | 179.5° | 144.6° |
| S1 | N8 | C10 | H32 | 122.3° | 179.9° |
| S1 | N8 | C10 | C16 | 0.7° | 35.5° |
| O12 | S1 | C2 | C4 | 168.4° | 163.1° |
| O12 | S1 | C2 | S3 | 11.1° | 16.9° |
| O12 | S1 | N8 | C10 | 49.1° | 53.4° |
| O12 | S1 | N8 | H32 | 73.1° | 126.7° |
| O13 | S1 | C2 | C4 | 62.1° | 30.1° |
| O13 | S1 | C2 | S3 | 118.5° | 149.9° |
| O13 | S1 | N8 | C10 | 180.0° | 173.6° |
| O13 | S1 | N8 | H32 | 57.7° | 6.3° |
| C4 | C2 | S3 | C9 | 0.5° | 0.2° |
| C2 | C4 | C6 | C25 | 179.5° | 179.7° |
| C2 | C4 | C6 | C9 | 0.5° | 0.2° |
| C2 | C4 | C6 | C15 | 179.8° | 179.7° |
| C2 | C4 | C25 | H40 | 89.8° | 83.5° |
| C2 | C4 | C25 | H38 | 150.2° | 36.5° |
| C2 | C4 | C25 | H39 | 30.2° | 156.5° |
| S3 | C2 | C4 | C6 | 0.7° | 0.0° |
| S3 | C2 | C4 | C25 | 179.7° | 179.7° |
| C2 | S3 | C9 | C6 | 0.2° | 0.3° |
| C2 | S3 | C9 | C17 | 179.8° | 179.9° |
| S3 | C9 | C6 | C4 | 0.1° | 0.3° |
| S3 | C9 | C6 | C17 | 179.6° | 179.7° |
| S3 | C9 | C6 | C15 | 179.5° | 179.6° |
| S3 | C9 | C17 | C26 | 179.4° | 179.6° |
| S3 | C9 | C17 | H36 | 0.5° | 0.5° |
| C4 | C6 | C9 | C15 | 179.4° | 180.0° |
| C4 | C6 | C9 | C17 | 179.5° | 180.0° |
| C4 | C6 | C15 | C24 | 179.4° | 180.0° |
| C4 | C6 | C15 | H34 | 0.6° | 0.0° |
| C6 | C4 | C25 | H40 | 89.7° | 96.8° |
| C6 | C4 | C25 | H38 | 30.3° | 143.2° |
| C6 | C4 | C25 | H39 | 150.3° | 23.2° |
| C25 | C4 | C6 | C9 | 179.9° | 179.9° |
| C25 | C4 | C6 | C15 | 0.7° | 0.0° |
| C4 | C25 | H40 | H38 | 120.0° | 120.0° |
| C4 | C25 | H40 | H39 | 120.0° | 119.9° |
| C4 | C25 | H38 | H39 | 120.0° | 119.9° |
| C11 | C5 | C7 | C10 | 176.1° | 179.7° |
| C11 | C5 | C7 | F20 | 0.0° | 0.0° |
| C11 | C5 | C7 | F21 | 120.3° | 120.0° |
| C11 | C5 | C7 | F22 | 120.0° | 120.0° |
| C11 | C5 | C10 | N8 | 179.3° | 179.9° |
| C11 | C5 | C10 | C16 | 0.4° | 0.0° |
| C5 | C11 | C14 | H33 | 180.0° | 180.0° |
| C5 | C11 | C14 | C19 | 0.4° | 0.0° |
| C5 | C11 | C14 | C23 | 179.8° | 180.0° |
| C5 | C7 | F20 | F21 | 123.3° | 120.0° |
| C5 | C7 | F20 | F22 | 123.7° | 119.9° |
| C5 | C7 | F21 | F22 | 123.3° | 120.0° |
| C7 | C5 | C10 | N8 | 4.6° | 0.2° |
| C7 | C5 | C10 | C16 | 175.6° | 179.7° |
| C7 | C5 | C11 | C14 | 175.5° | 180.0° |
| C7 | C5 | C11 | H33 | 4.5° | 0.0° |
| C10 | C5 | C7 | F20 | 176.0° | 179.8° |
| C10 | C5 | C7 | F21 | 63.6° | 59.7° |
| C10 | C5 | C7 | F22 | 56.1° | 60.3° |
| C5 | C10 | N8 | C16 | 179.7° | 179.9° |
| C10 | C5 | C11 | C14 | 0.5° | 0.3° |
| C5 | C10 | C16 | C19 | 0.2° | 0.6° |
| C5 | C10 | N8 | H32 | 58.2° | 35.4° |
| C10 | C5 | C11 | H33 | 179.5° | 179.7° |
| C5 | C10 | C16 | H35 | 179.8° | 180.0° |
| C9 | C6 | C15 | C24 | 0.2° | 0.0° |
| C6 | C9 | C17 | C26 | 0.1° | 0.0° |
| C9 | C6 | C15 | H34 | 179.8° | 180.0° |
| C6 | C9 | C17 | H36 | 179.9° | 180.0° |
| C15 | C6 | C9 | C17 | 0.1° | 0.0° |
| C6 | C15 | C24 | H34 | 180.0° | 180.0° |
| C6 | C15 | C24 | F27 | 179.8° | 180.0° |
| C6 | C15 | C24 | C26 | 0.3° | 0.0° |
| F20 | C7 | F21 | F22 | 112.6° | 120.0° |
| N8 | C10 | C16 | C19 | 179.6° | 179.5° |
| N8 | C10 | C16 | H35 | 0.5° | 0.0° |
| C9 | C17 | C26 | H36 | 180.0° | 180.0° |
| C9 | C17 | C26 | C24 | 0.2° | 0.0° |
| C9 | C17 | C26 | H41 | 179.8° | 180.0° |
| C10 | C16 | C19 | C14 | 0.1° | 0.8° |
| C10 | C16 | C19 | H35 | 180.0° | 179.5° |
| C16 | C10 | N8 | H32 | 121.6° | 144.6° |
| C10 | C16 | C19 | H37 | 180.0° | 179.8° |
| C11 | C14 | C19 | C23 | 179.4° | 179.9° |
| C11 | C14 | C19 | C16 | 0.2° | 0.5° |
| C11 | C14 | C23 | C30 | 148.9° | 180.0° |
| C11 | C14 | C23 | C31 | 31.0° | 0.4° |
| C11 | C14 | C19 | H37 | 179.9° | 179.9° |
| C14 | C19 | C16 | H37 | 180.0° | 179.4° |
| C19 | C14 | C23 | C30 | 30.4° | 0.1° |
| C19 | C14 | C23 | C31 | 149.7° | 179.5° |
| C19 | C14 | C11 | H33 | 179.6° | 180.0° |
| C14 | C19 | C16 | H35 | 179.9° | 179.7° |
| C23 | C14 | C19 | C16 | 179.5° | 179.4° |
| C14 | C23 | C30 | C31 | 179.9° | 179.6° |
| C14 | C23 | C30 | C28 | 180.0° | 180.0° |
| C14 | C23 | C31 | C29 | 180.0° | 180.0° |
| C23 | C14 | C11 | H33 | 0.2° | 0.1° |
| C23 | C14 | C19 | H37 | 0.5° | 0.0° |
| C14 | C23 | C30 | H44 | 0.0° | 0.1° |
| C14 | C23 | C31 | H45 | 0.0° | 0.4° |
| C15 | C24 | C26 | C17 | 0.3° | 0.0° |
| C15 | C24 | F27 | C26 | 179.9° | 180.0° |
| C15 | C24 | C26 | H41 | 179.7° | 180.0° |
| C17 | C26 | C24 | F27 | 179.8° | 180.0° |
| C17 | C26 | C24 | H41 | 180.0° | 180.0° |
| N18 | C28 | C30 | C23 | 0.0° | 0.3° |
| N18 | C28 | C30 | H42 | 180.0° | 179.7° |
| C28 | N18 | C29 | C31 | 0.1° | 0.0° |
| C28 | N18 | C29 | H43 | 180.0° | 180.0° |
| N18 | C28 | C30 | H44 | 180.0° | 179.7° |
| N18 | C29 | C31 | C23 | 0.0° | 0.2° |
| C29 | N18 | C28 | C30 | 0.1° | 0.0° |
| N18 | C29 | C31 | H43 | 180.0° | 179.9° |
| C29 | N18 | C28 | H42 | 179.9° | 179.7° |
| N18 | C29 | C31 | H45 | 180.0° | 179.8° |
| C23 | C30 | C28 | H44 | 180.0° | 180.0° |
| C30 | C23 | C31 | C29 | 0.1° | 0.4° |
| C23 | C30 | C28 | H42 | 180.0° | 180.0° |
| C30 | C23 | C31 | H45 | 179.9° | 180.0° |
| C31 | C23 | C30 | C28 | 0.1° | 0.5° |
| C23 | C31 | C29 | H45 | 180.0° | 179.6° |
| C23 | C31 | C29 | H43 | 179.9° | 179.7° |
| C31 | C23 | C30 | H44 | 179.9° | 179.5° |
| F27 | C24 | C15 | H34 | 0.1° | 0.0° |
| F27 | C24 | C26 | H41 | 0.2° | 0.0° |
| C26 | C24 | C15 | H34 | 179.7° | 180.0° |
| C24 | C26 | C17 | H36 | 179.8° | 180.0° |
| H36 | C17 | C26 | H41 | 0.2° | 0.0° |
| H42 | C28 | C30 | H44 | 0.0° | 0.0° |
| H35 | C16 | C19 | H37 | 0.1° | 0.3° |
| H40 | C25 | H38 | H39 | 120.0° | 120.1° |
| H43 | C29 | C31 | H45 | 0.0° | 0.2° |
