79O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C9 | sing | 1.74Å | 1.73Å | |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.48Å | 1.42Å | |
| C3 | N2 | doub | 1.31Å | 1.37Å | |
| C3 | N1 | sing | 1.37Å | 1.44Å | |
| N2 | C10 | sing | 1.34Å | 1.38Å | |
| C10 | C11 | sing | 1.47Å | 1.40Å | Aromatic |
| C10 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | BR1 | sing | 1.89Å | 1.93Å | |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.37Å | Aromatic |
| C16 | O2 | sing | 1.35Å | 1.34Å | Aromatic |
| O2 | C1 | sing | 1.35Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.38Å | |
| C2 | O1 | doub | 1.22Å | 1.24Å | |
| C2 | N1 | sing | 1.35Å | 1.47Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C9 | C8 | 119.3° | 120.1° |
| CL1 | C9 | C4 | 120.7° | 120.1° |
| C8 | C9 | C4 | 120.0° | 119.8° |
| C9 | C8 | C7 | 120.2° | 120.1° |
| C9 | C8 | H8 | 119.9° | 119.9° |
| C9 | C4 | C5 | 119.6° | 119.7° |
| C9 | C4 | C3 | 121.9° | 120.2° |
| C8 | C7 | C6 | 119.9° | 120.3° |
| C7 | C8 | H8 | 119.9° | 119.9° |
| C8 | C7 | H7 | 120.0° | 119.8° |
| C7 | C6 | C5 | 119.9° | 120.2° |
| C6 | C7 | H7 | 120.1° | 119.9° |
| C7 | C6 | H6 | 120.0° | 119.9° |
| C6 | C5 | C4 | 120.4° | 119.9° |
| C5 | C6 | H6 | 120.0° | 119.9° |
| C6 | C5 | H5 | 119.8° | 120.1° |
| C5 | C4 | C3 | 118.5° | 120.1° |
| C4 | C5 | H5 | 119.8° | 120.1° |
| C4 | C3 | N2 | 122.0° | 119.3° |
| C4 | C3 | N1 | 121.1° | 119.2° |
| N2 | C3 | N1 | 116.9° | 121.5° |
| C3 | N2 | C10 | 122.4° | 121.1° |
| C3 | N1 | C2 | 120.6° | 120.3° |
| C3 | N1 | H1 | 119.7° | 119.8° |
| N2 | C10 | C11 | 133.9° | 134.2° |
| N2 | C10 | C1 | 122.4° | 120.1° |
| C11 | C10 | C1 | 103.8° | 105.7° |
| C10 | C11 | C12 | 131.3° | 134.1° |
| C10 | C11 | C16 | 108.9° | 105.7° |
| C10 | C1 | O2 | 111.2° | 108.9° |
| C10 | C1 | C2 | 119.3° | 118.3° |
| C12 | C11 | C16 | 119.7° | 120.2° |
| C11 | C12 | C13 | 118.9° | 119.7° |
| C11 | C12 | H12 | 120.5° | 120.1° |
| C11 | C16 | C15 | 121.6° | 119.2° |
| C11 | C16 | O2 | 108.7° | 108.3° |
| C12 | C13 | BR1 | 119.8° | 119.9° |
| C12 | C13 | C14 | 120.7° | 120.2° |
| C13 | C12 | H12 | 120.6° | 120.2° |
| BR1 | C13 | C14 | 119.5° | 119.9° |
| C13 | C14 | C15 | 120.5° | 120.6° |
| C13 | C14 | H14 | 119.7° | 119.6° |
| C14 | C15 | C16 | 118.6° | 120.1° |
| C15 | C14 | H14 | 119.7° | 119.7° |
| C14 | C15 | H15 | 120.7° | 119.9° |
| C15 | C16 | O2 | 129.7° | 132.5° |
| C16 | C15 | H15 | 120.7° | 119.9° |
| C16 | O2 | C1 | 107.5° | 111.4° |
| O2 | C1 | C2 | 129.6° | 132.8° |
| C1 | C2 | O1 | 114.9° | 120.7° |
| C1 | C2 | N1 | 118.5° | 118.7° |
| O1 | C2 | N1 | 126.6° | 120.7° |
| C2 | N1 | H1 | 119.7° | 119.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C9 | C8 | C4 | 179.8° | 179.7° |
| CL1 | C9 | C8 | C7 | 179.9° | 180.0° |
| CL1 | C9 | C4 | C5 | 179.8° | 179.7° |
| CL1 | C9 | C4 | C3 | 0.1° | 0.0° |
| CL1 | C9 | C8 | H8 | 0.1° | 0.1° |
| C9 | C8 | C7 | H8 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.1° | 0.0° |
| C8 | C9 | C4 | C5 | 0.0° | 0.6° |
| C8 | C9 | C4 | C3 | 179.9° | 179.7° |
| C9 | C8 | C7 | H7 | 179.9° | 180.0° |
| C4 | C9 | C8 | C7 | 0.1° | 0.3° |
| C9 | C4 | C5 | C6 | 0.1° | 0.6° |
| C9 | C4 | C5 | C3 | 179.9° | 179.7° |
| C9 | C4 | C3 | N2 | 88.3° | 0.0° |
| C9 | C4 | C3 | N1 | 91.9° | 179.7° |
| C4 | C9 | C8 | H8 | 179.9° | 179.8° |
| C9 | C4 | C5 | H5 | 179.9° | 179.7° |
| C8 | C7 | C6 | H7 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.0° | 0.1° |
| C8 | C7 | C6 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | H6 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 0.1° | 0.4° |
| C6 | C7 | C8 | H8 | 179.9° | 180.0° |
| C7 | C6 | C5 | H5 | 179.9° | 179.9° |
| C6 | C5 | C4 | H5 | 180.0° | 179.7° |
| C6 | C5 | C4 | C3 | 180.0° | 179.7° |
| C5 | C6 | C7 | H7 | 179.9° | 180.0° |
| C5 | C4 | C3 | N2 | 91.8° | 179.7° |
| C5 | C4 | C3 | N1 | 88.1° | 0.0° |
| C4 | C5 | C6 | H6 | 179.9° | 179.7° |
| C4 | C3 | N2 | N1 | 179.8° | 179.7° |
| C4 | C3 | N2 | C10 | 179.7° | 180.0° |
| C4 | C3 | N1 | C2 | 180.0° | 179.8° |
| C3 | C4 | C5 | H5 | 0.0° | 0.0° |
| C4 | C3 | N1 | H1 | 0.0° | 0.0° |
| C3 | N2 | C10 | C11 | 179.4° | 180.0° |
| C3 | N2 | C10 | C1 | 0.2° | 0.0° |
| N2 | C3 | N1 | C2 | 0.2° | 0.5° |
| N2 | C3 | N1 | H1 | 179.8° | 179.7° |
| N1 | C3 | N2 | C10 | 0.2° | 0.2° |
| C3 | N1 | C2 | C1 | 0.5° | 0.5° |
| C3 | N1 | C2 | O1 | 179.9° | 179.8° |
| C3 | N1 | C2 | H1 | 180.0° | 179.8° |
| N2 | C10 | C11 | C1 | 179.7° | 180.0° |
| N2 | C10 | C11 | C12 | 0.8° | 0.1° |
| N2 | C10 | C11 | C16 | 179.4° | 180.0° |
| N2 | C10 | C1 | O2 | 179.7° | 180.0° |
| N2 | C10 | C1 | C2 | 0.1° | 0.0° |
| C10 | C11 | C12 | C16 | 179.8° | 179.9° |
| C10 | C11 | C12 | C13 | 179.9° | 180.0° |
| C10 | C11 | C16 | C15 | 179.6° | 180.0° |
| C10 | C11 | C16 | O2 | 0.5° | 0.0° |
| C11 | C10 | C1 | O2 | 0.0° | 0.0° |
| C11 | C10 | C1 | C2 | 179.9° | 180.0° |
| C10 | C11 | C12 | H12 | 0.1° | 0.1° |
| C1 | C10 | C11 | C12 | 179.5° | 179.9° |
| C1 | C10 | C11 | C16 | 0.3° | 0.0° |
| C10 | C1 | O2 | C16 | 0.2° | 0.1° |
| C10 | C1 | O2 | C2 | 179.8° | 179.9° |
| C10 | C1 | C2 | O1 | 179.9° | 180.0° |
| C10 | C1 | C2 | N1 | 0.5° | 0.2° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | BR1 | 179.4° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C11 | C16 | C15 | 0.3° | 0.0° |
| C12 | C11 | C16 | O2 | 179.4° | 180.0° |
| C16 | C11 | C12 | C13 | 0.1° | 0.0° |
| C11 | C16 | C15 | C14 | 0.6° | 0.0° |
| C11 | C16 | C15 | O2 | 178.9° | 179.9° |
| C11 | C16 | O2 | C1 | 0.4° | 0.1° |
| C16 | C11 | C12 | H12 | 179.9° | 179.9° |
| C11 | C16 | C15 | H15 | 179.4° | 180.0° |
| C12 | C13 | BR1 | C14 | 179.6° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.0° |
| C12 | C13 | C14 | H14 | 179.8° | 180.0° |
| BR1 | C13 | C14 | C15 | 179.7° | 180.0° |
| BR1 | C13 | C12 | H12 | 0.6° | 0.1° |
| BR1 | C13 | C14 | H14 | 0.3° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.5° | 0.0° |
| C14 | C13 | C12 | H12 | 179.9° | 179.9° |
| C13 | C14 | C15 | H15 | 179.5° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | O2 | 179.5° | 180.0° |
| C15 | C16 | O2 | C1 | 179.4° | 180.0° |
| C16 | C15 | C14 | H14 | 179.5° | 180.0° |
| C16 | O2 | C1 | C2 | 179.5° | 180.0° |
| O2 | C16 | C15 | H15 | 0.5° | 0.1° |
| O2 | C1 | C2 | O1 | 0.1° | 0.1° |
| O2 | C1 | C2 | N1 | 179.3° | 179.8° |
| C1 | C2 | O1 | N1 | 179.4° | 179.8° |
| C1 | C2 | N1 | H1 | 179.5° | 179.7° |
| O1 | C2 | N1 | H1 | 0.2° | 0.0° |
| H8 | C8 | C7 | H7 | 0.1° | 0.1° |
| H7 | C7 | C6 | H6 | 0.1° | 0.1° |
| H6 | C6 | C5 | H5 | 0.1° | 0.0° |
| H14 | C14 | C15 | H15 | 0.5° | 0.0° |
