A1C5O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F22 | C21 | sing | 1.35Å | 1.36Å | |
| C21 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C05 | sing | 1.39Å | 1.42Å | Aromatic |
| C23 | C02 | sing | 1.39Å | 1.40Å | Aromatic |
| C02 | F01 | sing | 1.35Å | 1.37Å | |
| C02 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | N06 | sing | 1.38Å | 1.37Å | Aromatic |
| C05 | C04 | doub | 1.41Å | 1.37Å | Aromatic |
| N06 | C07 | sing | 1.37Å | 1.33Å | Aromatic |
| C04 | C03 | sing | 1.40Å | 1.42Å | Aromatic |
| C04 | C08 | sing | 1.46Å | 1.41Å | Aromatic |
| C07 | C08 | doub | 1.34Å | 1.38Å | Aromatic |
| C08 | C09 | sing | 1.51Å | 1.53Å | |
| C09 | C10 | sing | 1.51Å | 1.53Å | |
| C11 | C10 | doub | 1.34Å | 1.39Å | Aromatic |
| C11 | N12 | sing | 1.37Å | 1.33Å | Aromatic |
| C10 | C14 | sing | 1.47Å | 1.42Å | Aromatic |
| N12 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C13 | doub | 1.41Å | 1.37Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | C19 | sing | 1.39Å | 1.42Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | F20 | sing | 1.35Å | 1.36Å | |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | F17 | sing | 1.35Å | 1.36Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C18 | H2 | sing | 1.08Å | 1.08Å | |
| C23 | H3 | sing | 1.08Å | 1.08Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å | |
| C09 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| N06 | H9 | sing | 0.97Å | 1.00Å | |
| N12 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F22 | C21 | C23 | 119.9° | 120.1° |
| F22 | C21 | C05 | 120.1° | 120.1° |
| C23 | C21 | C05 | 120.1° | 119.9° |
| C21 | C23 | C02 | 119.9° | 120.6° |
| C21 | C23 | H3 | 120.0° | 119.7° |
| C21 | C05 | N06 | 131.7° | 133.4° |
| C21 | C05 | C04 | 119.9° | 119.5° |
| C23 | C02 | F01 | 120.0° | 119.8° |
| C23 | C02 | C03 | 120.0° | 120.4° |
| C02 | C23 | H3 | 120.0° | 119.7° |
| F01 | C02 | C03 | 120.0° | 119.8° |
| C02 | C03 | C04 | 120.0° | 119.7° |
| C02 | C03 | H4 | 120.0° | 120.2° |
| N06 | C05 | C04 | 108.4° | 107.1° |
| C05 | N06 | C07 | 110.2° | 109.8° |
| C05 | N06 | H9 | 124.9° | 125.1° |
| C05 | C04 | C03 | 120.0° | 119.9° |
| C05 | C04 | C08 | 106.0° | 106.1° |
| N06 | C07 | C08 | 107.8° | 109.9° |
| N06 | C07 | H5 | 126.1° | 125.1° |
| C07 | N06 | H9 | 124.9° | 125.1° |
| C03 | C04 | C08 | 134.1° | 134.0° |
| C04 | C03 | H4 | 120.0° | 120.1° |
| C04 | C08 | C07 | 107.7° | 107.1° |
| C04 | C08 | C09 | 125.8° | 126.5° |
| C07 | C08 | C09 | 126.6° | 126.5° |
| C08 | C07 | H5 | 126.1° | 125.1° |
| C08 | C09 | C10 | 111.2° | 109.4° |
| C08 | C09 | H6 | 109.0° | 109.5° |
| C08 | C09 | H7 | 109.1° | 109.5° |
| C09 | C10 | C11 | 126.8° | 126.5° |
| C09 | C10 | C14 | 125.6° | 126.5° |
| C10 | C09 | H6 | 109.1° | 109.5° |
| C10 | C09 | H7 | 109.0° | 109.5° |
| C10 | C11 | N12 | 107.8° | 109.9° |
| C11 | C10 | C14 | 107.7° | 107.0° |
| C10 | C11 | H8 | 126.1° | 125.1° |
| C11 | N12 | C13 | 110.3° | 109.9° |
| N12 | C11 | H8 | 126.1° | 125.0° |
| C11 | N12 | H10 | 124.8° | 125.1° |
| C10 | C14 | C13 | 105.8° | 106.0° |
| C10 | C14 | C15 | 134.2° | 134.0° |
| N12 | C13 | C14 | 108.5° | 107.1° |
| N12 | C13 | C19 | 131.7° | 133.4° |
| C13 | N12 | H10 | 124.9° | 125.0° |
| C13 | C14 | C15 | 120.0° | 120.0° |
| C14 | C13 | C19 | 119.9° | 119.4° |
| C14 | C15 | C16 | 120.1° | 119.7° |
| C14 | C15 | H1 | 120.0° | 120.1° |
| C13 | C19 | F20 | 120.0° | 120.0° |
| C13 | C19 | C18 | 120.1° | 119.9° |
| C15 | C16 | C18 | 120.0° | 120.4° |
| C15 | C16 | F17 | 120.0° | 119.8° |
| C16 | C15 | H1 | 120.0° | 120.2° |
| F20 | C19 | C18 | 119.9° | 120.1° |
| C19 | C18 | C16 | 120.0° | 120.6° |
| C19 | C18 | H2 | 120.0° | 119.7° |
| C18 | C16 | F17 | 120.0° | 119.8° |
| C16 | C18 | H2 | 120.0° | 119.7° |
| H6 | C09 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F22 | C21 | C23 | C05 | 180.0° | 179.7° |
| F22 | C21 | C23 | C02 | 180.0° | 179.8° |
| F22 | C21 | C05 | N06 | 0.0° | 0.3° |
| F22 | C21 | C05 | C04 | 180.0° | 179.7° |
| F22 | C21 | C23 | H3 | 0.0° | 0.3° |
| C21 | C23 | C02 | H3 | 180.0° | 180.0° |
| C21 | C23 | C02 | F01 | 180.0° | 180.0° |
| C21 | C23 | C02 | C03 | 0.0° | 0.1° |
| C23 | C21 | C05 | N06 | 180.0° | 180.0° |
| C23 | C21 | C05 | C04 | 0.0° | 0.0° |
| C05 | C21 | C23 | C02 | 0.0° | 0.1° |
| C21 | C05 | N06 | C04 | 180.0° | 180.0° |
| C21 | C05 | N06 | C07 | 180.0° | 180.0° |
| C21 | C05 | C04 | C03 | 0.0° | 0.0° |
| C21 | C05 | C04 | C08 | 179.9° | 180.0° |
| C05 | C21 | C23 | H3 | 180.0° | 180.0° |
| C21 | C05 | N06 | H9 | 0.0° | 0.0° |
| C23 | C02 | F01 | C03 | 180.0° | 179.9° |
| C23 | C02 | C03 | C04 | 0.0° | 0.1° |
| C23 | C02 | C03 | H4 | 180.0° | 180.0° |
| F01 | C02 | C03 | C04 | 180.0° | 180.0° |
| F01 | C02 | C23 | H3 | 0.0° | 0.0° |
| F01 | C02 | C03 | H4 | 0.0° | 0.2° |
| C02 | C03 | C04 | C05 | 0.0° | 0.1° |
| C02 | C03 | C04 | H4 | 180.0° | 179.8° |
| C02 | C03 | C04 | C08 | 179.9° | 179.9° |
| C03 | C02 | C23 | H3 | 180.0° | 179.9° |
| C05 | N06 | C07 | H9 | 180.0° | 180.0° |
| N06 | C05 | C04 | C03 | 180.0° | 180.0° |
| N06 | C05 | C04 | C08 | 0.1° | 0.0° |
| C05 | N06 | C07 | C08 | 0.2° | 0.0° |
| C05 | N06 | C07 | H5 | 179.9° | 180.0° |
| C04 | C05 | N06 | C07 | 0.0° | 0.0° |
| C05 | C04 | C03 | C08 | 179.9° | 180.0° |
| C05 | C04 | C08 | C07 | 0.2° | 0.0° |
| C05 | C04 | C08 | C09 | 179.8° | 180.0° |
| C05 | C04 | C03 | H4 | 180.0° | 179.9° |
| C04 | C05 | N06 | H9 | 180.0° | 180.0° |
| N06 | C07 | C08 | C04 | 0.2° | 0.0° |
| N06 | C07 | C08 | H5 | 180.0° | 180.0° |
| N06 | C07 | C08 | C09 | 179.8° | 180.0° |
| C03 | C04 | C08 | C07 | 179.9° | 180.0° |
| C03 | C04 | C08 | C09 | 0.3° | 0.1° |
| C04 | C08 | C07 | C09 | 179.6° | 179.9° |
| C04 | C08 | C09 | C10 | 137.5° | 85.0° |
| C08 | C04 | C03 | H4 | 0.1° | 0.1° |
| C04 | C08 | C07 | H5 | 179.8° | 180.0° |
| C04 | C08 | C09 | H6 | 17.3° | 35.0° |
| C04 | C08 | C09 | H7 | 102.2° | 155.0° |
| C07 | C08 | C09 | C10 | 42.9° | 95.1° |
| C07 | C08 | C09 | H6 | 163.2° | 145.0° |
| C07 | C08 | C09 | H7 | 77.3° | 24.9° |
| C08 | C07 | N06 | H9 | 179.9° | 179.9° |
| C08 | C09 | C10 | H6 | 120.3° | 120.0° |
| C08 | C09 | C10 | H7 | 120.3° | 120.0° |
| C08 | C09 | C10 | C11 | 18.5° | 94.7° |
| C08 | C09 | C10 | C14 | 161.6° | 85.0° |
| C09 | C08 | C07 | H5 | 0.2° | 0.1° |
| C08 | C09 | H6 | H7 | 119.2° | 120.1° |
| C09 | C10 | C11 | C14 | 179.9° | 179.8° |
| C09 | C10 | C11 | N12 | 180.0° | 179.8° |
| C09 | C10 | C14 | C13 | 180.0° | 180.0° |
| C09 | C10 | C14 | C15 | 0.1° | 0.0° |
| C10 | C09 | H6 | H7 | 119.2° | 120.0° |
| C09 | C10 | C11 | H8 | 0.0° | 0.3° |
| C10 | C11 | N12 | H8 | 180.0° | 179.9° |
| C10 | C11 | N12 | C13 | 0.0° | 0.2° |
| C11 | C10 | C14 | C13 | 0.0° | 0.3° |
| C11 | C10 | C14 | C15 | 180.0° | 179.7° |
| C11 | C10 | C09 | H6 | 138.7° | 25.3° |
| C11 | C10 | C09 | H7 | 101.8° | 145.3° |
| C10 | C11 | N12 | H10 | 179.9° | 180.0° |
| N12 | C11 | C10 | C14 | 0.0° | 0.0° |
| C11 | N12 | C13 | H10 | 180.0° | 179.8° |
| C11 | N12 | C13 | C14 | 0.0° | 0.4° |
| C11 | N12 | C13 | C19 | 180.0° | 179.9° |
| C10 | C14 | C13 | N12 | 0.0° | 0.4° |
| C10 | C14 | C13 | C15 | 180.0° | 180.0° |
| C10 | C14 | C13 | C19 | 180.0° | 180.0° |
| C10 | C14 | C15 | C16 | 180.0° | 180.0° |
| C10 | C14 | C15 | H1 | 0.0° | 0.0° |
| C14 | C10 | C09 | H6 | 41.4° | 155.0° |
| C14 | C10 | C09 | H7 | 78.1° | 35.0° |
| C14 | C10 | C11 | H8 | 179.9° | 179.9° |
| N12 | C13 | C14 | C19 | 180.0° | 179.6° |
| N12 | C13 | C14 | C15 | 180.0° | 179.6° |
| N12 | C13 | C19 | F20 | 0.0° | 0.5° |
| N12 | C13 | C19 | C18 | 180.0° | 179.5° |
| C13 | N12 | C11 | H8 | 179.9° | 179.7° |
| C13 | C14 | C15 | C16 | 0.0° | 0.0° |
| C14 | C13 | C19 | F20 | 180.0° | 180.0° |
| C14 | C13 | C19 | C18 | 0.0° | 0.0° |
| C13 | C14 | C15 | H1 | 180.0° | 180.0° |
| C14 | C13 | N12 | H10 | 180.0° | 179.8° |
| C15 | C14 | C13 | C19 | 0.0° | 0.0° |
| C14 | C15 | C16 | H1 | 180.0° | 180.0° |
| C14 | C15 | C16 | C18 | 0.1° | 0.0° |
| C14 | C15 | C16 | F17 | 180.0° | 180.0° |
| C13 | C19 | F20 | C18 | 180.0° | 180.0° |
| C13 | C19 | C18 | C16 | 0.1° | 0.0° |
| C13 | C19 | C18 | H2 | 179.9° | 180.0° |
| C19 | C13 | N12 | H10 | 0.1° | 0.3° |
| C15 | C16 | C18 | C19 | 0.1° | 0.0° |
| C15 | C16 | C18 | F17 | 179.9° | 180.0° |
| C15 | C16 | C18 | H2 | 179.9° | 180.0° |
| F20 | C19 | C18 | C16 | 180.0° | 180.0° |
| F20 | C19 | C18 | H2 | 0.0° | 0.0° |
| C19 | C18 | C16 | H2 | 180.0° | 179.9° |
| C19 | C18 | C16 | F17 | 180.0° | 180.0° |
| C18 | C16 | C15 | H1 | 180.0° | 180.0° |
| F17 | C16 | C15 | H1 | 0.0° | 0.0° |
| F17 | C16 | C18 | H2 | 0.0° | 0.0° |
| H5 | C07 | N06 | H9 | 0.1° | 0.0° |
| H8 | C11 | N12 | H10 | 0.1° | 0.1° |
