789
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.44Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.43Å | Aromatic |
| C1 | O26 | sing | 1.36Å | 1.38Å | |
| C2 | C3 | sing | 1.38Å | 1.43Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.41Å | 1.39Å | Aromatic |
| C3 | C10 | sing | 1.49Å | 1.41Å | |
| C4 | C5 | sing | 1.39Å | 1.44Å | Aromatic |
| C4 | C12 | sing | 1.48Å | 1.46Å | |
| C5 | C6 | doub | 1.39Å | 1.43Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.48Å | 1.51Å | |
| C10 | O25 | doub | 1.21Å | 1.23Å | |
| C11 | C12 | doub | 1.36Å | 1.44Å | |
| C11 | C13 | sing | 1.48Å | 1.52Å | |
| C12 | BR29 | sing | 1.89Å | 1.89Å | |
| C13 | C15 | sing | 1.40Å | 1.44Å | Aromatic |
| C13 | C19 | doub | 1.40Å | 1.44Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.43Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | sing | 1.39Å | 1.42Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | doub | 1.39Å | 1.43Å | Aromatic |
| C17 | O24 | sing | 1.36Å | 1.37Å | |
| C18 | C19 | sing | 1.38Å | 1.44Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| O24 | H24 | sing | 0.97Å | 0.95Å | |
| O26 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.7° | 120.1° |
| C2 | C1 | O26 | 119.7° | 120.0° |
| C1 | C2 | C3 | 117.1° | 119.8° |
| C1 | C2 | H2 | 121.4° | 120.1° |
| C6 | C1 | O26 | 118.5° | 120.0° |
| C1 | C6 | C5 | 119.2° | 120.4° |
| C1 | C6 | H6 | 120.4° | 119.8° |
| C1 | O26 | H26 | 109.5° | 106.8° |
| C3 | C2 | H2 | 121.4° | 120.0° |
| C2 | C3 | C4 | 122.5° | 120.1° |
| C2 | C3 | C10 | 131.4° | 133.1° |
| C4 | C3 | C10 | 106.1° | 106.8° |
| C3 | C4 | C5 | 120.3° | 119.5° |
| C3 | C4 | C12 | 113.0° | 108.3° |
| C3 | C10 | C11 | 109.9° | 106.5° |
| C3 | C10 | O25 | 124.8° | 126.7° |
| C5 | C4 | C12 | 126.7° | 132.2° |
| C4 | C5 | C6 | 119.1° | 120.1° |
| C4 | C5 | H5 | 120.4° | 120.0° |
| C4 | C12 | C11 | 105.3° | 109.9° |
| C4 | C12 | BR29 | 124.1° | 125.1° |
| C6 | C5 | H5 | 120.4° | 120.0° |
| C5 | C6 | H6 | 120.4° | 119.9° |
| C11 | C10 | O25 | 125.3° | 126.8° |
| C10 | C11 | C12 | 105.7° | 108.5° |
| C10 | C11 | C13 | 126.8° | 125.7° |
| C12 | C11 | C13 | 127.6° | 125.8° |
| C11 | C12 | BR29 | 130.5° | 125.1° |
| C11 | C13 | C15 | 119.9° | 120.1° |
| C11 | C13 | C19 | 121.5° | 120.1° |
| C15 | C13 | C19 | 118.6° | 119.8° |
| C13 | C15 | C16 | 121.7° | 119.9° |
| C13 | C15 | H15 | 119.1° | 120.0° |
| C13 | C19 | C18 | 120.2° | 119.9° |
| C13 | C19 | H19 | 119.9° | 120.0° |
| C16 | C15 | H15 | 119.2° | 120.1° |
| C15 | C16 | C17 | 118.7° | 120.1° |
| C15 | C16 | H16 | 120.7° | 119.9° |
| C17 | C16 | H16 | 120.6° | 120.0° |
| C16 | C17 | C18 | 121.4° | 120.2° |
| C16 | C17 | O24 | 118.1° | 119.9° |
| C18 | C17 | O24 | 120.6° | 120.0° |
| C17 | C18 | C19 | 119.6° | 120.1° |
| C17 | C18 | H18 | 120.2° | 120.0° |
| C17 | O24 | H24 | 109.5° | 106.8° |
| C19 | C18 | H18 | 120.2° | 119.9° |
| C18 | C19 | H19 | 119.9° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O26 | 179.8° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | C10 | 180.0° | 179.7° |
| C2 | C1 | C6 | C5 | 0.1° | 0.1° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C2 | C1 | O26 | H26 | 130.3° | 90.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | H2 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| C6 | C1 | O26 | H26 | 49.9° | 90.1° |
| O26 | C1 | C2 | C3 | 179.8° | 180.0° |
| O26 | C1 | C2 | H2 | 0.2° | 0.0° |
| O26 | C1 | C6 | C5 | 179.7° | 180.0° |
| O26 | C1 | C6 | H6 | 0.3° | 0.1° |
| C2 | C3 | C4 | C10 | 179.9° | 179.7° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | C12 | 179.8° | 180.0° |
| C2 | C3 | C10 | C11 | 179.9° | 179.9° |
| C2 | C3 | C10 | O25 | 0.2° | 0.0° |
| H2 | C2 | C3 | C4 | 179.8° | 180.0° |
| H2 | C2 | C3 | C10 | 0.0° | 0.4° |
| C3 | C4 | C5 | C12 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C3 | C10 | C11 | 0.2° | 0.4° |
| C4 | C3 | C10 | O25 | 180.0° | 179.7° |
| C3 | C4 | C12 | C11 | 0.3° | 0.0° |
| C3 | C4 | C12 | BR29 | 179.8° | 180.0° |
| C10 | C3 | C4 | C5 | 179.9° | 179.8° |
| C10 | C3 | C4 | C12 | 0.0° | 0.3° |
| C3 | C10 | C11 | O25 | 179.7° | 179.9° |
| C3 | C10 | C11 | C12 | 0.4° | 0.4° |
| C3 | C10 | C11 | C13 | 179.9° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C4 | C12 | C11 | 179.7° | 180.0° |
| C5 | C4 | C12 | BR29 | 0.2° | 0.0° |
| C12 | C4 | C5 | C6 | 180.0° | 180.0° |
| C12 | C4 | C5 | H5 | 0.0° | 0.0° |
| C4 | C12 | C11 | C10 | 0.4° | 0.3° |
| C4 | C12 | C11 | BR29 | 179.9° | 180.0° |
| C4 | C12 | C11 | C13 | 179.9° | 180.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.1° |
| C10 | C11 | C12 | C13 | 179.7° | 179.7° |
| C10 | C11 | C12 | BR29 | 179.7° | 179.7° |
| C10 | C11 | C13 | C15 | 143.9° | 64.7° |
| C10 | C11 | C13 | C19 | 36.2° | 115.3° |
| O25 | C10 | C11 | C12 | 179.8° | 179.7° |
| O25 | C10 | C11 | C13 | 0.2° | 0.0° |
| C12 | C11 | C13 | C15 | 36.5° | 115.0° |
| C12 | C11 | C13 | C19 | 143.4° | 65.0° |
| C13 | C11 | C12 | BR29 | 0.0° | 0.0° |
| C11 | C13 | C15 | C19 | 179.8° | 180.0° |
| C11 | C13 | C15 | C16 | 179.5° | 179.8° |
| C11 | C13 | C15 | H15 | 0.5° | 0.0° |
| C11 | C13 | C19 | C18 | 179.6° | 180.0° |
| C11 | C13 | C19 | H19 | 0.4° | 0.0° |
| C13 | C15 | C16 | H15 | 180.0° | 179.8° |
| C13 | C15 | C16 | C17 | 0.1° | 0.5° |
| C13 | C15 | C16 | H16 | 179.9° | 180.0° |
| C15 | C13 | C19 | C18 | 0.2° | 0.0° |
| C15 | C13 | C19 | H19 | 179.8° | 179.9° |
| C19 | C13 | C15 | C16 | 0.3° | 0.2° |
| C19 | C13 | C15 | H15 | 179.7° | 180.0° |
| C13 | C19 | C18 | C17 | 0.0° | 0.0° |
| C13 | C19 | C18 | H19 | 180.0° | 179.9° |
| C13 | C19 | C18 | H18 | 180.0° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.6° |
| C15 | C16 | C17 | C18 | 0.2° | 0.5° |
| C15 | C16 | C17 | O24 | 179.9° | 179.7° |
| H15 | C15 | C16 | C17 | 179.9° | 179.7° |
| H15 | C15 | C16 | H16 | 0.1° | 0.2° |
| C16 | C17 | C18 | O24 | 179.9° | 179.8° |
| C16 | C17 | C18 | C19 | 0.2° | 0.2° |
| C16 | C17 | C18 | H18 | 179.8° | 179.8° |
| C16 | C17 | O24 | H24 | 163.9° | 90.2° |
| H16 | C16 | C17 | C18 | 179.9° | 180.0° |
| H16 | C16 | C17 | O24 | 0.1° | 0.2° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | H19 | 180.0° | 179.9° |
| C18 | C17 | O24 | H24 | 16.2° | 90.0° |
| O24 | C17 | C18 | C19 | 179.8° | 180.0° |
| O24 | C17 | C18 | H18 | 0.2° | 0.0° |
| H18 | C18 | C19 | H19 | 0.0° | 0.0° |
