A1JJQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.37Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.36Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.41Å | 1.40Å | Aromatic |
| C7 | N8 | sing | 1.37Å | 1.37Å | Aromatic |
| N8 | N9 | sing | 1.40Å | 1.39Å | Aromatic |
| N9 | C10 | doub | 1.31Å | 1.31Å | Aromatic |
| C10 | N11 | sing | 1.40Å | 1.41Å | |
| N11 | C12 | sing | 1.35Å | 1.40Å | |
| C12 | O13 | doub | 1.22Å | 1.24Å | |
| C12 | C14 | sing | 1.47Å | 1.49Å | |
| C14 | C15 | doub | 1.33Å | 1.33Å | |
| N8 | C16 | sing | 1.47Å | 1.46Å | |
| C16 | C17 | sing | 1.51Å | 1.51Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.37Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | F23 | sing | 1.35Å | 1.36Å | |
| C7 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C6 | sing | 1.46Å | 1.46Å | Aromatic |
| C22 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15A | sing | 1.08Å | 1.08Å | |
| C15 | H15B | sing | 1.08Å | 1.08Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 119.5° | 120.1° |
| C1 | C2 | C7 | 123.0° | 120.1° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.4° | 109.5° |
| C2 | C1 | H1C | 109.4° | 109.5° |
| C2 | C3 | C4 | 121.6° | 120.8° |
| C3 | C2 | C7 | 117.5° | 119.8° |
| C2 | C3 | H3 | 119.2° | 119.6° |
| C3 | C4 | C5 | 120.6° | 120.6° |
| C4 | C3 | H3 | 119.2° | 119.7° |
| C3 | C4 | H4 | 119.7° | 119.6° |
| C4 | C5 | C6 | 119.4° | 119.7° |
| C5 | C4 | H4 | 119.7° | 119.7° |
| C4 | C5 | H5 | 120.3° | 120.2° |
| C5 | C6 | C7 | 119.6° | 119.7° |
| C5 | C6 | C10 | 135.7° | 134.0° |
| C6 | C5 | H5 | 120.3° | 120.1° |
| C6 | C7 | N8 | 106.5° | 106.8° |
| C6 | C7 | C2 | 121.3° | 119.4° |
| C7 | C6 | C10 | 104.6° | 106.3° |
| C7 | N8 | N9 | 111.6° | 109.2° |
| C7 | N8 | C16 | 129.7° | 125.3° |
| N8 | C7 | C2 | 132.2° | 133.8° |
| N8 | N9 | C10 | 106.6° | 110.1° |
| N9 | N8 | C16 | 118.6° | 125.4° |
| N9 | C10 | N11 | 119.8° | 126.2° |
| N9 | C10 | C6 | 110.8° | 107.6° |
| C10 | N11 | C12 | 133.2° | 120.0° |
| N11 | C10 | C6 | 129.4° | 126.2° |
| C10 | N11 | H11 | 113.4° | 120.0° |
| N11 | C12 | O13 | 120.4° | 120.0° |
| N11 | C12 | C14 | 117.2° | 120.0° |
| C12 | N11 | H11 | 113.4° | 120.0° |
| O13 | C12 | C14 | 122.1° | 119.9° |
| C12 | C14 | C15 | 123.1° | 120.0° |
| C12 | C14 | H14 | 118.4° | 120.0° |
| C15 | C14 | H14 | 118.5° | 120.0° |
| C14 | C15 | H15A | 120.0° | 120.0° |
| C14 | C15 | H15B | 120.0° | 120.1° |
| N8 | C16 | C17 | 114.2° | 109.4° |
| N8 | C16 | H16A | 108.3° | 109.5° |
| N8 | C16 | H16B | 108.3° | 109.5° |
| C16 | C17 | C18 | 121.7° | 120.0° |
| C16 | C17 | C22 | 119.9° | 120.0° |
| C17 | C16 | H16A | 108.3° | 109.5° |
| C17 | C16 | H16B | 108.3° | 109.4° |
| C17 | C18 | C19 | 121.1° | 120.0° |
| C18 | C17 | C22 | 118.4° | 120.0° |
| C17 | C18 | H18 | 119.4° | 120.0° |
| C18 | C19 | C20 | 118.2° | 120.0° |
| C18 | C19 | H19 | 120.9° | 120.0° |
| C19 | C18 | H18 | 119.4° | 120.0° |
| C19 | C20 | C21 | 122.9° | 120.0° |
| C19 | C20 | F23 | 118.6° | 120.0° |
| C20 | C19 | H19 | 120.9° | 120.0° |
| C20 | C21 | C22 | 118.3° | 119.9° |
| C21 | C20 | F23 | 118.5° | 120.0° |
| C20 | C21 | H21 | 120.9° | 120.0° |
| C21 | C22 | C17 | 121.1° | 120.0° |
| C22 | C21 | H21 | 120.8° | 120.0° |
| C21 | C22 | H22 | 119.5° | 120.0° |
| C17 | C22 | H22 | 119.4° | 120.0° |
| H1B | C1 | H1A | 109.5° | 109.5° |
| H1B | C1 | H1C | 109.4° | 109.5° |
| H1A | C1 | H1C | 109.5° | 109.5° |
| H15A | C15 | H15B | 120.0° | 120.0° |
| H16A | C16 | H16B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C7 | 179.8° | 179.7° |
| C1 | C2 | C3 | C4 | 179.8° | 180.0° |
| C1 | C2 | C7 | C6 | 179.9° | 180.0° |
| C1 | C2 | C7 | N8 | 2.3° | 0.1° |
| C2 | C1 | H1B | H1A | 120.0° | 120.0° |
| C2 | C1 | H1B | H1C | 120.0° | 120.0° |
| C2 | C1 | H1A | H1C | 120.0° | 120.0° |
| C1 | C2 | C3 | H3 | 0.2° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C2 | C7 | C6 | 0.2° | 0.3° |
| C3 | C2 | C7 | N8 | 177.5° | 179.8° |
| C3 | C2 | C1 | H1B | 89.9° | 95.7° |
| C3 | C2 | C1 | H1A | 150.1° | 144.3° |
| C3 | C2 | C1 | H1C | 30.1° | 24.4° |
| C2 | C3 | C4 | H4 | 179.8° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.5° | 0.3° |
| C4 | C3 | C2 | C7 | 0.0° | 0.3° |
| C3 | C4 | C5 | H5 | 179.5° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | C7 | 0.7° | 0.2° |
| C4 | C5 | C6 | C10 | 177.4° | 180.0° |
| C5 | C4 | C3 | H3 | 179.9° | 180.0° |
| C5 | C6 | C7 | C10 | 177.7° | 179.8° |
| C5 | C6 | C7 | N8 | 177.6° | 180.0° |
| C5 | C6 | C10 | N9 | 177.0° | 179.9° |
| C5 | C6 | C10 | N11 | 6.6° | 0.0° |
| C5 | C6 | C7 | C2 | 0.5° | 0.0° |
| C6 | C5 | C4 | H4 | 179.5° | 179.7° |
| C6 | C7 | N8 | C2 | 177.9° | 179.9° |
| C6 | C7 | N8 | N9 | 0.0° | 0.1° |
| C7 | C6 | C10 | N9 | 0.0° | 0.3° |
| C7 | C6 | C10 | N11 | 176.3° | 179.8° |
| C6 | C7 | N8 | C16 | 176.3° | 180.0° |
| C7 | C6 | C5 | H5 | 179.3° | 179.9° |
| C7 | N8 | N9 | C16 | 176.7° | 179.9° |
| C7 | N8 | N9 | C10 | 0.0° | 0.3° |
| C7 | N8 | C16 | C17 | 89.2° | 174.1° |
| N8 | C7 | C6 | C10 | 0.0° | 0.1° |
| C7 | N8 | C16 | H16A | 31.5° | 65.9° |
| C7 | N8 | C16 | H16B | 150.1° | 54.1° |
| N8 | N9 | C10 | N11 | 176.7° | 179.7° |
| N9 | N8 | C16 | C17 | 94.8° | 6.0° |
| N9 | N8 | C7 | C2 | 177.9° | 180.0° |
| N8 | N9 | C10 | C6 | 0.0° | 0.4° |
| N9 | N8 | C16 | H16A | 144.5° | 114.0° |
| N9 | N8 | C16 | H16B | 25.9° | 126.0° |
| N9 | C10 | N11 | C6 | 176.1° | 179.8° |
| N9 | C10 | N11 | C12 | 158.4° | 0.1° |
| C10 | N9 | N8 | C16 | 176.7° | 179.8° |
| N9 | C10 | N11 | H11 | 21.7° | 179.9° |
| C10 | N11 | C12 | H11 | 180.0° | 180.0° |
| C10 | N11 | C12 | O13 | 8.8° | 0.0° |
| C10 | N11 | C12 | C14 | 177.2° | 180.0° |
| N11 | C12 | O13 | C14 | 173.7° | 179.9° |
| N11 | C12 | C14 | C15 | 29.7° | 180.0° |
| C12 | N11 | C10 | C6 | 17.7° | 180.0° |
| N11 | C12 | C14 | H14 | 150.3° | 0.0° |
| O13 | C12 | C14 | C15 | 144.1° | 0.0° |
| O13 | C12 | C14 | H14 | 35.9° | 180.0° |
| O13 | C12 | N11 | H11 | 171.2° | 180.0° |
| C12 | C14 | C15 | H14 | 180.0° | 180.0° |
| C12 | C14 | C15 | H15A | 180.0° | 0.0° |
| C12 | C14 | C15 | H15B | 0.0° | 180.0° |
| C14 | C12 | N11 | H11 | 2.8° | 0.0° |
| C14 | C15 | H15A | H15B | 180.0° | 180.0° |
| N8 | C16 | C17 | H16A | 120.7° | 120.0° |
| N8 | C16 | C17 | H16B | 120.7° | 120.0° |
| N8 | C16 | C17 | C18 | 16.3° | 85.7° |
| C16 | N8 | C7 | C2 | 1.6° | 0.1° |
| N8 | C16 | C17 | C22 | 165.2° | 94.1° |
| N8 | C16 | H16A | H16B | 117.8° | 120.0° |
| C16 | C17 | C18 | C22 | 178.5° | 179.7° |
| C16 | C17 | C18 | C19 | 178.5° | 179.7° |
| C16 | C17 | C22 | C21 | 178.5° | 180.0° |
| C17 | C16 | H16A | H16B | 117.8° | 120.0° |
| C16 | C17 | C22 | H22 | 1.5° | 0.1° |
| C16 | C17 | C18 | H18 | 1.5° | 0.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.7° |
| C17 | C18 | C19 | C20 | 0.1° | 0.5° |
| C18 | C17 | C22 | C21 | 0.1° | 0.3° |
| C18 | C17 | C16 | H16A | 104.4° | 154.3° |
| C18 | C17 | C16 | H16B | 137.0° | 34.3° |
| C17 | C18 | C19 | H19 | 179.9° | 179.8° |
| C18 | C17 | C22 | H22 | 179.9° | 179.8° |
| C18 | C19 | C20 | H19 | 180.0° | 179.7° |
| C18 | C19 | C20 | C21 | 0.1° | 0.3° |
| C18 | C19 | C20 | F23 | 179.5° | 179.7° |
| C19 | C18 | C17 | C22 | 0.0° | 0.5° |
| C19 | C20 | C21 | F23 | 179.6° | 180.0° |
| C19 | C20 | C21 | C22 | 0.0° | 0.0° |
| C19 | C20 | C21 | H21 | 180.0° | 180.0° |
| C20 | C19 | C18 | H18 | 179.9° | 179.7° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C17 | 0.1° | 0.0° |
| C21 | C20 | C19 | H19 | 179.9° | 179.9° |
| C20 | C21 | C22 | H22 | 179.9° | 179.9° |
| C22 | C21 | C20 | F23 | 179.5° | 180.0° |
| C21 | C22 | C17 | H22 | 180.0° | 179.9° |
| F23 | C20 | C19 | H19 | 0.6° | 0.1° |
| F23 | C20 | C21 | H21 | 0.5° | 0.0° |
| C2 | C7 | C6 | C10 | 178.2° | 179.8° |
| C7 | C2 | C1 | H1B | 89.9° | 84.6° |
| C7 | C2 | C1 | H1A | 30.1° | 35.4° |
| C7 | C2 | C1 | H1C | 150.1° | 155.4° |
| C7 | C2 | C3 | H3 | 180.0° | 179.7° |
| C10 | C6 | C5 | H5 | 2.6° | 0.3° |
| C6 | C10 | N11 | H11 | 162.3° | 0.0° |
| C22 | C17 | C16 | H16A | 74.1° | 26.0° |
| C22 | C17 | C16 | H16B | 44.5° | 145.9° |
| C17 | C22 | C21 | H21 | 179.9° | 180.0° |
| C22 | C17 | C18 | H18 | 180.0° | 179.7° |
| H1B | C1 | H1A | H1C | 120.0° | 120.0° |
| H3 | C3 | C4 | H4 | 0.2° | 0.1° |
| H14 | C14 | C15 | H15A | 0.0° | 180.0° |
| H14 | C14 | C15 | H15B | 180.0° | 0.0° |
| H19 | C19 | C18 | H18 | 0.1° | 0.1° |
| H21 | C21 | C22 | H22 | 0.1° | 0.1° |
| H4 | C4 | C5 | H5 | 0.5° | 0.0° |
