HAJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C1 | sing | 1.35Å | 1.33Å | |
| C1 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C3 | doub | 1.41Å | 1.40Å | Aromatic |
| C12 | N11 | sing | 1.35Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.47Å | 1.40Å | Aromatic |
| N11 | C10 | doub | 1.30Å | 1.36Å | Aromatic |
| C10 | N9 | sing | 1.36Å | 1.35Å | Aromatic |
| C10 | C16 | sing | 1.51Å | 1.51Å | |
| N9 | N8 | sing | 1.40Å | 1.38Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.34Å | Aromatic |
| N8 | C6 | doub | 1.32Å | 1.35Å | Aromatic |
| C6 | N7 | sing | 1.39Å | 1.36Å | |
| C6 | N5 | sing | 1.33Å | 1.36Å | Aromatic |
| N5 | C4 | doub | 1.32Å | 1.36Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.53Å | |
| C17 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | C19 | doub | 1.39Å | 1.36Å | Aromatic |
| C23 | O22 | sing | 1.36Å | 1.38Å | |
| C19 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | O20 | sing | 1.36Å | 1.36Å | |
| O22 | C21 | sing | 1.44Å | 1.44Å | |
| C21 | O20 | sing | 1.44Å | 1.44Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| N7 | H7A | sing | 0.97Å | 1.00Å | |
| N7 | H7B | sing | 0.97Å | 1.00Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C1 | C15 | 117.3° | 120.2° |
| F2 | C1 | C3 | 121.8° | 120.2° |
| C15 | C1 | C3 | 120.9° | 119.5° |
| C1 | C15 | C14 | 119.3° | 120.5° |
| C1 | C15 | H15 | 120.4° | 119.8° |
| C1 | C3 | C12 | 119.5° | 120.0° |
| C1 | C3 | C4 | 124.5° | 122.2° |
| C15 | C14 | C13 | 120.0° | 120.9° |
| C14 | C15 | H15 | 120.3° | 119.7° |
| C15 | C14 | H14 | 120.0° | 119.5° |
| C14 | C13 | C12 | 120.8° | 119.8° |
| C13 | C14 | H14 | 120.0° | 119.6° |
| C14 | C13 | H13 | 119.6° | 120.1° |
| C13 | C12 | C3 | 119.5° | 119.3° |
| C13 | C12 | N11 | 119.6° | 121.6° |
| C12 | C13 | H13 | 119.6° | 120.1° |
| C3 | C12 | N11 | 120.9° | 119.2° |
| C12 | C3 | C4 | 116.0° | 117.8° |
| C12 | N11 | C10 | 120.8° | 122.1° |
| C3 | C4 | N9 | 121.7° | 117.6° |
| C3 | C4 | N5 | 130.2° | 134.5° |
| N11 | C10 | N9 | 119.5° | 123.0° |
| N11 | C10 | C16 | 118.3° | 118.5° |
| N9 | C10 | C16 | 122.2° | 118.5° |
| C10 | N9 | N8 | 125.5° | 133.7° |
| C10 | N9 | C4 | 121.1° | 120.3° |
| C10 | C16 | C17 | 109.3° | 109.5° |
| C10 | C16 | H161 | 109.5° | 109.5° |
| C10 | C16 | H162 | 109.5° | 109.5° |
| N8 | N9 | C4 | 113.4° | 106.0° |
| N9 | N8 | C6 | 98.7° | 107.1° |
| N9 | C4 | N5 | 108.1° | 107.9° |
| N8 | C6 | N7 | 120.1° | 125.3° |
| N8 | C6 | N5 | 117.3° | 109.3° |
| N7 | C6 | N5 | 122.6° | 125.4° |
| C6 | N7 | H7A | 109.5° | 120.0° |
| C6 | N7 | H7B | 109.5° | 119.9° |
| C6 | N5 | C4 | 102.5° | 109.7° |
| C16 | C17 | C25 | 120.0° | 119.9° |
| C16 | C17 | C18 | 119.9° | 119.9° |
| C17 | C16 | H161 | 109.5° | 109.4° |
| C17 | C16 | H162 | 109.5° | 109.4° |
| C25 | C17 | C18 | 120.0° | 120.1° |
| C17 | C25 | C24 | 121.3° | 120.2° |
| C17 | C25 | H25 | 119.3° | 119.9° |
| C17 | C18 | C19 | 117.3° | 120.0° |
| C17 | C18 | H18 | 121.3° | 120.0° |
| C25 | C24 | C23 | 117.4° | 120.0° |
| C24 | C25 | H25 | 119.3° | 119.9° |
| C25 | C24 | H24 | 121.3° | 120.0° |
| C24 | C23 | C19 | 121.3° | 119.8° |
| C24 | C23 | O22 | 129.0° | 131.5° |
| C23 | C24 | H24 | 121.3° | 120.0° |
| C19 | C23 | O22 | 109.6° | 108.7° |
| C23 | C19 | C18 | 122.5° | 119.8° |
| C23 | C19 | O20 | 108.8° | 108.6° |
| C23 | O22 | C21 | 108.1° | 105.5° |
| C18 | C19 | O20 | 128.7° | 131.6° |
| C19 | C18 | H18 | 121.3° | 120.0° |
| C19 | O20 | C21 | 109.6° | 105.5° |
| O22 | C21 | O20 | 103.9° | 103.7° |
| O22 | C21 | H211 | 110.9° | 110.6° |
| O22 | C21 | H212 | 110.8° | 110.6° |
| O20 | C21 | H211 | 110.9° | 110.6° |
| O20 | C21 | H212 | 110.9° | 110.6° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H7A | N7 | H7B | 109.5° | 120.0° |
| H211 | C21 | H212 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C1 | C15 | C3 | 179.9° | 179.7° |
| F2 | C1 | C15 | C14 | 178.7° | 180.0° |
| F2 | C1 | C3 | C12 | 179.3° | 179.6° |
| F2 | C1 | C3 | C4 | 0.7° | 0.0° |
| F2 | C1 | C15 | H15 | 1.3° | 0.0° |
| C1 | C15 | C14 | H15 | 180.0° | 180.0° |
| C1 | C15 | C14 | C13 | 1.3° | 0.0° |
| C15 | C1 | C3 | C12 | 0.6° | 0.6° |
| C15 | C1 | C3 | C4 | 179.4° | 179.8° |
| C1 | C15 | C14 | H14 | 178.8° | 180.0° |
| C3 | C1 | C15 | C14 | 1.2° | 0.3° |
| C1 | C3 | C12 | C13 | 0.0° | 0.7° |
| C1 | C3 | C12 | C4 | 180.0° | 179.6° |
| C1 | C3 | C12 | N11 | 179.9° | 179.7° |
| C1 | C3 | C4 | N9 | 178.9° | 179.2° |
| C1 | C3 | C4 | N5 | 0.4° | 0.7° |
| C3 | C1 | C15 | H15 | 178.8° | 179.7° |
| C15 | C14 | C13 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.7° | 0.0° |
| C15 | C14 | C13 | H13 | 179.2° | 179.9° |
| C14 | C13 | C12 | H13 | 180.0° | 179.9° |
| C14 | C13 | C12 | C3 | 0.1° | 0.3° |
| C14 | C13 | C12 | N11 | 179.8° | 179.9° |
| C13 | C14 | C15 | H15 | 178.7° | 180.0° |
| C13 | C12 | C3 | N11 | 179.9° | 179.6° |
| C13 | C12 | C3 | C4 | 179.9° | 179.7° |
| C13 | C12 | N11 | C10 | 180.0° | 179.9° |
| C12 | C13 | C14 | H14 | 179.3° | 180.0° |
| C3 | C12 | N11 | C10 | 0.1° | 0.3° |
| C12 | C3 | C4 | N9 | 1.1° | 0.4° |
| C12 | C3 | C4 | N5 | 179.6° | 178.9° |
| C3 | C12 | C13 | H13 | 179.9° | 179.7° |
| N11 | C12 | C3 | C4 | 0.2° | 0.1° |
| C12 | N11 | C10 | N9 | 1.0° | 0.0° |
| C12 | N11 | C10 | C16 | 179.1° | 180.0° |
| N11 | C12 | C13 | H13 | 0.2° | 0.1° |
| C3 | C4 | N9 | C10 | 2.1° | 0.8° |
| C3 | C4 | N9 | N8 | 179.5° | 179.7° |
| C3 | C4 | N9 | N5 | 179.4° | 178.9° |
| C3 | C4 | N5 | C6 | 179.8° | 179.4° |
| N11 | C10 | N9 | C16 | 178.1° | 180.0° |
| N11 | C10 | N9 | N8 | 179.0° | 180.0° |
| N11 | C10 | N9 | C4 | 1.9° | 0.6° |
| N11 | C10 | C16 | C17 | 76.9° | 0.0° |
| N11 | C10 | C16 | H161 | 43.0° | 120.0° |
| N11 | C10 | C16 | H162 | 163.1° | 120.0° |
| C10 | N9 | N8 | C4 | 177.3° | 179.4° |
| C10 | N9 | N8 | C6 | 178.5° | 179.9° |
| C10 | N9 | C4 | N5 | 178.5° | 179.7° |
| N9 | C10 | C16 | C17 | 101.2° | 180.0° |
| N9 | C10 | C16 | H161 | 138.8° | 60.0° |
| N9 | C10 | C16 | H162 | 18.7° | 60.0° |
| C16 | C10 | N9 | N8 | 2.9° | 0.1° |
| C16 | C10 | N9 | C4 | 179.9° | 179.5° |
| C10 | C16 | C17 | H161 | 120.0° | 120.1° |
| C10 | C16 | C17 | H162 | 120.0° | 120.0° |
| C10 | C16 | C17 | C25 | 122.4° | 90.0° |
| C10 | C16 | C17 | C18 | 57.5° | 90.3° |
| C10 | C16 | H161 | H162 | 120.1° | 120.1° |
| N9 | N8 | C6 | N7 | 179.8° | 180.0° |
| N9 | N8 | C6 | N5 | 1.0° | 0.0° |
| N8 | N9 | C4 | N5 | 1.1° | 0.8° |
| C4 | N9 | N8 | C6 | 1.2° | 0.5° |
| N9 | C4 | N5 | C6 | 0.4° | 0.8° |
| N8 | C6 | N7 | N5 | 179.2° | 180.0° |
| N8 | C6 | N5 | C4 | 0.4° | 0.5° |
| N8 | C6 | N7 | H7A | 0.0° | 0.0° |
| N8 | C6 | N7 | H7B | 120.0° | 180.0° |
| N7 | C6 | N5 | C4 | 179.6° | 179.5° |
| C6 | N7 | H7A | H7B | 120.0° | 180.0° |
| N5 | C6 | N7 | H7A | 179.2° | 180.0° |
| N5 | C6 | N7 | H7B | 59.2° | 0.0° |
| C16 | C17 | C25 | C18 | 179.8° | 179.7° |
| C16 | C17 | C25 | C24 | 179.1° | 180.0° |
| C16 | C17 | C18 | C19 | 179.6° | 179.7° |
| C17 | C16 | H161 | H162 | 120.1° | 119.9° |
| C16 | C17 | C25 | H25 | 0.9° | 0.0° |
| C16 | C17 | C18 | H18 | 0.4° | 0.0° |
| C17 | C25 | C24 | H25 | 180.0° | 180.0° |
| C17 | C25 | C24 | C23 | 0.4° | 0.0° |
| C25 | C17 | C18 | C19 | 0.6° | 0.6° |
| C25 | C17 | C16 | H161 | 2.4° | 30.1° |
| C25 | C17 | C16 | H162 | 117.7° | 150.0° |
| C25 | C17 | C18 | H18 | 179.5° | 179.7° |
| C17 | C25 | C24 | H24 | 179.5° | 180.0° |
| C18 | C17 | C25 | C24 | 1.0° | 0.3° |
| C17 | C18 | C19 | C23 | 0.5° | 0.6° |
| C17 | C18 | C19 | H18 | 180.0° | 179.7° |
| C17 | C18 | C19 | O20 | 179.9° | 179.8° |
| C18 | C17 | C16 | H161 | 177.4° | 149.7° |
| C18 | C17 | C16 | H162 | 62.5° | 29.7° |
| C18 | C17 | C25 | H25 | 179.0° | 179.8° |
| C25 | C24 | C23 | H24 | 180.0° | 180.0° |
| C25 | C24 | C23 | C19 | 0.6° | 0.0° |
| C25 | C24 | C23 | O22 | 179.0° | 180.0° |
| C24 | C23 | C19 | O22 | 178.7° | 180.0° |
| C24 | C23 | C19 | C18 | 1.0° | 0.3° |
| C24 | C23 | C19 | O20 | 179.4° | 180.0° |
| C24 | C23 | O22 | C21 | 177.5° | 162.7° |
| C23 | C24 | C25 | H25 | 179.6° | 180.0° |
| C23 | C19 | C18 | O20 | 179.5° | 179.6° |
| C19 | C23 | O22 | C21 | 1.1° | 17.3° |
| C23 | C19 | O20 | C21 | 2.2° | 17.2° |
| C23 | C19 | C18 | H18 | 179.5° | 179.7° |
| C19 | C23 | C24 | H24 | 179.4° | 180.0° |
| O22 | C23 | C19 | C18 | 179.8° | 179.7° |
| O22 | C23 | C19 | O20 | 0.7° | 0.0° |
| C23 | O22 | C21 | O20 | 2.3° | 27.1° |
| O22 | C23 | C24 | H24 | 1.0° | 0.0° |
| C23 | O22 | C21 | H211 | 116.8° | 145.7° |
| C23 | O22 | C21 | H212 | 121.4° | 91.5° |
| C18 | C19 | O20 | C21 | 178.3° | 162.4° |
| C19 | O20 | C21 | O22 | 2.7° | 27.1° |
| O20 | C19 | C18 | H18 | 0.1° | 0.1° |
| C19 | O20 | C21 | H211 | 116.4° | 145.7° |
| C19 | O20 | C21 | H212 | 121.8° | 91.5° |
| O22 | C21 | O20 | H211 | 119.1° | 118.6° |
| O22 | C21 | O20 | H212 | 119.1° | 118.6° |
| O22 | C21 | H211 | H212 | 122.6° | 122.9° |
| O20 | C21 | H211 | H212 | 122.6° | 122.8° |
| H15 | C15 | C14 | H14 | 1.2° | 0.0° |
| H14 | C14 | C13 | H13 | 0.7° | 0.0° |
| H25 | C25 | C24 | H24 | 0.5° | 0.0° |
