J47
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C4 | sing | 1.89Å | 1.90Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| N1 | C1 | trip | 1.14Å | 1.14Å | |
| C1 | C2 | sing | 1.43Å | 1.44Å | |
| C2 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | O1 | sing | 1.36Å | 1.39Å | |
| O1 | C8 | sing | 1.36Å | 1.39Å | |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| O2 | C10 | sing | 1.36Å | 1.36Å | |
| C10 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | CL1 | sing | 1.74Å | 1.74Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| O2 | H5 | sing | 0.97Å | 0.95Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C4 | C3 | 118.6° | 119.9° |
| BR1 | C4 | C5 | 119.3° | 119.9° |
| C4 | C3 | C2 | 118.8° | 119.9° |
| C3 | C4 | C5 | 122.0° | 120.3° |
| C4 | C3 | H1 | 120.6° | 120.0° |
| C3 | C2 | C1 | 118.7° | 120.2° |
| C3 | C2 | C7 | 119.9° | 119.6° |
| C2 | C3 | H1 | 120.6° | 120.1° |
| C4 | C5 | C6 | 119.3° | 120.4° |
| C4 | C5 | H2 | 120.3° | 119.8° |
| N1 | C1 | C2 | 178.0° | 180.0° |
| C1 | C2 | C7 | 121.4° | 120.2° |
| C2 | C7 | C6 | 119.9° | 119.7° |
| C2 | C7 | O1 | 118.7° | 120.1° |
| C5 | C6 | C7 | 119.9° | 120.1° |
| C6 | C5 | H2 | 120.3° | 119.8° |
| C5 | C6 | H3 | 120.0° | 120.0° |
| C6 | C7 | O1 | 121.3° | 120.2° |
| C7 | C6 | H3 | 120.1° | 119.9° |
| C7 | O1 | C8 | 120.8° | 118.0° |
| O1 | C8 | C9 | 122.5° | 120.0° |
| O1 | C8 | C10 | 117.2° | 120.1° |
| C9 | C8 | C10 | 120.1° | 119.8° |
| C8 | C9 | C13 | 119.8° | 120.0° |
| C8 | C9 | H4 | 120.1° | 120.0° |
| C8 | C10 | O2 | 121.2° | 120.0° |
| C8 | C10 | C11 | 119.8° | 119.9° |
| C9 | C13 | C12 | 119.5° | 120.1° |
| C13 | C9 | H4 | 120.1° | 120.0° |
| C9 | C13 | H7 | 120.3° | 119.9° |
| O2 | C10 | C11 | 118.7° | 120.1° |
| C10 | O2 | H5 | 109.5° | 114.0° |
| C10 | C11 | C12 | 119.1° | 120.0° |
| C10 | C11 | H6 | 120.5° | 120.0° |
| C13 | C12 | C11 | 121.7° | 120.2° |
| C13 | C12 | CL1 | 119.4° | 119.9° |
| C12 | C13 | H7 | 120.3° | 120.0° |
| C11 | C12 | CL1 | 118.9° | 119.9° |
| C12 | C11 | H6 | 120.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C4 | C3 | C5 | 178.6° | 179.9° |
| BR1 | C4 | C3 | C2 | 176.7° | 180.0° |
| BR1 | C4 | C5 | C6 | 175.5° | 180.0° |
| BR1 | C4 | C3 | H1 | 3.3° | 0.1° |
| BR1 | C4 | C5 | H2 | 4.5° | 0.1° |
| C4 | C3 | C2 | H1 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 177.9° | 180.0° |
| C4 | C3 | C2 | C7 | 0.9° | 0.3° |
| C3 | C4 | C5 | C6 | 3.1° | 0.1° |
| C3 | C4 | C5 | H2 | 177.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.9° | 0.1° |
| C3 | C2 | C1 | N1 | 1.4° | 45.4° |
| C3 | C2 | C1 | C7 | 177.0° | 179.7° |
| C3 | C2 | C7 | C6 | 2.4° | 0.5° |
| C3 | C2 | C7 | O1 | 174.7° | 179.7° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 1.4° | 0.3° |
| C5 | C4 | C3 | H1 | 178.1° | 180.0° |
| C4 | C5 | C6 | H3 | 178.6° | 180.0° |
| N1 | C1 | C2 | C7 | 178.4° | 134.8° |
| C1 | C2 | C7 | C6 | 179.4° | 179.8° |
| C1 | C2 | C7 | O1 | 2.3° | 0.0° |
| C1 | C2 | C3 | H1 | 2.1° | 0.1° |
| C2 | C7 | C6 | C5 | 1.3° | 0.5° |
| C2 | C7 | C6 | O1 | 177.0° | 179.8° |
| C2 | C7 | O1 | C8 | 176.6° | 174.9° |
| C7 | C2 | C3 | H1 | 179.1° | 179.8° |
| C2 | C7 | C6 | H3 | 178.7° | 179.8° |
| C5 | C6 | C7 | H3 | 180.0° | 179.8° |
| C5 | C6 | C7 | O1 | 175.7° | 179.7° |
| C6 | C7 | O1 | C8 | 0.5° | 5.3° |
| C7 | C6 | C5 | H2 | 178.6° | 179.8° |
| C7 | O1 | C8 | C9 | 85.6° | 94.4° |
| C7 | O1 | C8 | C10 | 88.8° | 85.4° |
| O1 | C7 | C6 | H3 | 4.3° | 0.0° |
| O1 | C8 | C9 | C10 | 174.2° | 179.8° |
| O1 | C8 | C9 | C13 | 173.8° | 180.0° |
| O1 | C8 | C10 | O2 | 2.3° | 0.0° |
| O1 | C8 | C10 | C11 | 175.6° | 180.0° |
| O1 | C8 | C9 | H4 | 6.2° | 0.0° |
| C8 | C9 | C13 | H4 | 180.0° | 180.0° |
| C9 | C8 | C10 | O2 | 172.2° | 179.8° |
| C9 | C8 | C10 | C11 | 1.1° | 0.2° |
| C8 | C9 | C13 | C12 | 1.0° | 0.0° |
| C8 | C9 | C13 | H7 | 179.0° | 180.0° |
| C10 | C8 | C9 | C13 | 0.4° | 0.3° |
| C8 | C10 | O2 | C11 | 173.3° | 180.0° |
| C8 | C10 | C11 | C12 | 1.8° | 0.0° |
| C10 | C8 | C9 | H4 | 179.6° | 179.8° |
| C8 | C10 | O2 | H5 | 180.0° | 90.0° |
| C8 | C10 | C11 | H6 | 178.1° | 180.0° |
| C9 | C13 | C12 | H7 | 180.0° | 180.0° |
| C9 | C13 | C12 | C11 | 0.2° | 0.3° |
| C9 | C13 | C12 | CL1 | 180.0° | 180.0° |
| O2 | C10 | C11 | C12 | 171.6° | 180.0° |
| O2 | C10 | C11 | H6 | 8.5° | 0.0° |
| C10 | C11 | C12 | C13 | 1.2° | 0.3° |
| C10 | C11 | C12 | H6 | 180.0° | 180.0° |
| C10 | C11 | C12 | CL1 | 178.5° | 180.0° |
| C11 | C10 | O2 | H5 | 6.7° | 90.0° |
| C13 | C12 | C11 | CL1 | 179.8° | 179.7° |
| C12 | C13 | C9 | H4 | 179.0° | 180.0° |
| C13 | C12 | C11 | H6 | 178.7° | 179.7° |
| C11 | C12 | C13 | H7 | 179.8° | 179.7° |
| CL1 | C12 | C11 | H6 | 1.5° | 0.0° |
| CL1 | C12 | C13 | H7 | 0.0° | 0.0° |
| H2 | C5 | C6 | H3 | 1.4° | 0.1° |
| H4 | C9 | C13 | H7 | 1.0° | 0.1° |
