041
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.43Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.44Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| C2 | C24 | sing | 1.48Å | 1.50Å | |
| C3 | C4 | doub | 1.40Å | 1.45Å | Aromatic |
| C3 | O9 | sing | 1.35Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C4 | N11 | sing | 1.36Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.43Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | O21 | sing | 1.36Å | 1.38Å | |
| O9 | C10 | sing | 1.34Å | 1.36Å | Aromatic |
| C10 | N11 | doub | 1.31Å | 1.37Å | Aromatic |
| C10 | C12 | sing | 1.48Å | 1.49Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.44Å | Aromatic |
| C12 | C17 | sing | 1.40Å | 1.43Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.43Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | doub | 1.39Å | 1.44Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | C16 | sing | 1.39Å | 1.43Å | Aromatic |
| C15 | O23 | sing | 1.36Å | 1.37Å | |
| C16 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | F22 | sing | 1.35Å | 1.34Å | |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| O21 | H21 | sing | 0.97Å | 0.95Å | |
| O23 | H23 | sing | 0.97Å | 0.95Å | |
| C24 | C25 | doub | 1.33Å | 1.36Å | |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C25 | H251 | sing | 1.08Å | 1.10Å | |
| C25 | H252 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.1° | 120.3° |
| C2 | C1 | H1 | 119.9° | 119.8° |
| C1 | C2 | C3 | 118.8° | 119.6° |
| C1 | C2 | C24 | 120.7° | 120.2° |
| C6 | C1 | H1 | 120.0° | 119.9° |
| C1 | C6 | C5 | 120.5° | 120.5° |
| C1 | C6 | O21 | 119.0° | 119.8° |
| C3 | C2 | C24 | 120.5° | 120.2° |
| C2 | C3 | C4 | 122.1° | 119.8° |
| C2 | C3 | O9 | 130.9° | 133.8° |
| C2 | C24 | C25 | 125.9° | 120.0° |
| C2 | C24 | H24 | 122.5° | 120.0° |
| C4 | C3 | O9 | 107.0° | 106.4° |
| C3 | C4 | C5 | 118.4° | 119.7° |
| C3 | C4 | N11 | 106.6° | 106.7° |
| C3 | O9 | C10 | 108.9° | 108.1° |
| C5 | C4 | N11 | 135.0° | 133.6° |
| C4 | C5 | C6 | 120.1° | 120.0° |
| C4 | C5 | H5 | 119.6° | 120.0° |
| C4 | N11 | C10 | 106.9° | 108.7° |
| C6 | C5 | H5 | 120.2° | 120.0° |
| C5 | C6 | O21 | 120.5° | 119.8° |
| C6 | O21 | H21 | 119.0° | 106.8° |
| O9 | C10 | N11 | 110.6° | 110.0° |
| O9 | C10 | C12 | 122.0° | 125.0° |
| N11 | C10 | C12 | 127.4° | 125.0° |
| C10 | C12 | C13 | 120.9° | 120.1° |
| C10 | C12 | C17 | 119.0° | 120.1° |
| C13 | C12 | C17 | 120.1° | 119.8° |
| C12 | C13 | C14 | 120.8° | 120.0° |
| C12 | C13 | H13 | 120.1° | 120.0° |
| C12 | C17 | C16 | 118.9° | 119.9° |
| C12 | C17 | H17 | 121.2° | 120.0° |
| C14 | C13 | H13 | 119.1° | 120.0° |
| C13 | C14 | C15 | 118.6° | 120.1° |
| C13 | C14 | H14 | 120.4° | 120.0° |
| C15 | C14 | H14 | 121.0° | 119.9° |
| C14 | C15 | C16 | 120.1° | 120.2° |
| C14 | C15 | O23 | 118.7° | 119.9° |
| C16 | C15 | O23 | 121.2° | 119.9° |
| C15 | C16 | C17 | 121.5° | 120.0° |
| C15 | C16 | F22 | 117.6° | 120.0° |
| C15 | O23 | H23 | 118.7° | 106.8° |
| C17 | C16 | F22 | 120.9° | 120.0° |
| C16 | C17 | H17 | 119.9° | 120.0° |
| C25 | C24 | H24 | 111.6° | 120.0° |
| C24 | C25 | H251 | 125.9° | 120.0° |
| C24 | C25 | H252 | 111.6° | 120.0° |
| H251 | C25 | H252 | 122.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C24 | 179.9° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | O9 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.2° |
| C2 | C1 | C6 | O21 | 179.6° | 180.0° |
| C1 | C2 | C24 | C25 | 144.5° | 0.0° |
| C1 | C2 | C24 | H24 | 35.5° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | C24 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 0.0° | 0.5° |
| C1 | C6 | C5 | O21 | 179.6° | 179.8° |
| C1 | C6 | C5 | H5 | 179.9° | 179.6° |
| C1 | C6 | O21 | H21 | 180.0° | 89.9° |
| H1 | C1 | C2 | C3 | 179.9° | 180.0° |
| H1 | C1 | C2 | C24 | 0.0° | 0.0° |
| H1 | C1 | C6 | C5 | 179.9° | 179.7° |
| H1 | C1 | C6 | O21 | 0.3° | 0.0° |
| C2 | C3 | C4 | O9 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.2° |
| C2 | C3 | C4 | N11 | 179.8° | 180.0° |
| C2 | C3 | O9 | C10 | 179.7° | 180.0° |
| C3 | C2 | C24 | C25 | 35.4° | 180.0° |
| C3 | C2 | C24 | H24 | 144.6° | 0.0° |
| C24 | C2 | C3 | C4 | 180.0° | 179.9° |
| C24 | C2 | C3 | O9 | 0.1° | 0.1° |
| C2 | C24 | C25 | H24 | 180.0° | 180.0° |
| C2 | C24 | C25 | H251 | 180.0° | 180.0° |
| C2 | C24 | C25 | H252 | 0.0° | 0.0° |
| C3 | C4 | C5 | N11 | 179.7° | 179.7° |
| C3 | C4 | C5 | C6 | 0.0° | 0.5° |
| C3 | C4 | C5 | H5 | 179.9° | 179.6° |
| C4 | C3 | O9 | C10 | 0.2° | 0.0° |
| C3 | C4 | N11 | C10 | 0.0° | 0.0° |
| O9 | C3 | C4 | C5 | 179.8° | 179.8° |
| O9 | C3 | C4 | N11 | 0.1° | 0.0° |
| C3 | O9 | C10 | N11 | 0.2° | 0.0° |
| C3 | O9 | C10 | C12 | 178.9° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | O21 | 179.6° | 179.8° |
| C5 | C4 | N11 | C10 | 179.7° | 179.7° |
| N11 | C4 | C5 | C6 | 179.7° | 179.8° |
| N11 | C4 | C5 | H5 | 0.2° | 0.1° |
| C4 | N11 | C10 | O9 | 0.1° | 0.0° |
| C4 | N11 | C10 | C12 | 178.9° | 180.0° |
| C5 | C6 | O21 | H21 | 0.4° | 90.3° |
| H5 | C5 | C6 | O21 | 0.4° | 0.1° |
| O9 | C10 | N11 | C12 | 179.1° | 180.0° |
| O9 | C10 | C12 | C13 | 157.0° | 180.0° |
| O9 | C10 | C12 | C17 | 21.8° | 0.2° |
| N11 | C10 | C12 | C13 | 22.0° | 0.0° |
| N11 | C10 | C12 | C17 | 159.2° | 179.7° |
| C10 | C12 | C13 | C17 | 178.8° | 179.8° |
| C10 | C12 | C13 | C14 | 178.9° | 180.0° |
| C10 | C12 | C13 | H13 | 1.1° | 0.1° |
| C10 | C12 | C17 | C16 | 178.8° | 179.8° |
| C10 | C12 | C17 | H17 | 1.2° | 0.2° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| C13 | C12 | C17 | C16 | 0.0° | 0.5° |
| C13 | C12 | C17 | H17 | 179.9° | 179.9° |
| C17 | C12 | C13 | C14 | 0.0° | 0.3° |
| C17 | C12 | C13 | H13 | 180.0° | 179.8° |
| C12 | C17 | C16 | C15 | 0.1° | 0.4° |
| C12 | C17 | C16 | H17 | 180.0° | 179.6° |
| C12 | C17 | C16 | F22 | 179.7° | 179.8° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C13 | C14 | C15 | O23 | 179.7° | 180.0° |
| H13 | C13 | C14 | C15 | 179.9° | 179.9° |
| H13 | C13 | C14 | H14 | 0.1° | 0.1° |
| C14 | C15 | C16 | O23 | 179.8° | 180.0° |
| C14 | C15 | C16 | C17 | 0.0° | 0.2° |
| C14 | C15 | C16 | F22 | 179.8° | 180.0° |
| C14 | C15 | O23 | H23 | 180.0° | 90.0° |
| H14 | C14 | C15 | C16 | 179.9° | 179.9° |
| H14 | C14 | C15 | O23 | 0.3° | 0.1° |
| C15 | C16 | C17 | F22 | 179.8° | 179.8° |
| C15 | C16 | C17 | H17 | 179.9° | 180.0° |
| C16 | C15 | O23 | H23 | 0.2° | 90.0° |
| O23 | C15 | C16 | C17 | 179.8° | 179.8° |
| O23 | C15 | C16 | F22 | 0.0° | 0.0° |
| F22 | C16 | C17 | H17 | 0.3° | 0.2° |
| C24 | C25 | H251 | H252 | 180.0° | 180.0° |
| H24 | C24 | C25 | H251 | 0.0° | 0.0° |
| H24 | C24 | C25 | H252 | 180.0° | 179.9° |
