27R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| O | C | doub | 1.22Å | 1.22Å | |
| BR | C4 | sing | 1.89Å | 1.87Å | |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.48Å | 1.50Å | |
| C1 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C | C7 | sing | 1.47Å | 1.50Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| N | C14 | sing | 1.39Å | 1.36Å | |
| C7 | C14 | doub | 1.40Å | 1.49Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C11 | sing | 1.39Å | 1.49Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.50Å | |
| C13 | O2 | doub | 1.21Å | 1.21Å | |
| C13 | O1 | sing | 1.34Å | 1.33Å | |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| O1 | H5 | sing | 0.97Å | 0.95Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | C4 | 119.1° | 120.1° |
| C3 | C2 | C1 | 120.2° | 119.8° |
| C2 | C3 | H11 | 120.5° | 119.9° |
| C3 | C2 | H12 | 119.9° | 120.1° |
| C3 | C4 | BR | 120.9° | 119.9° |
| C3 | C4 | C5 | 120.6° | 120.3° |
| C4 | C3 | H11 | 120.4° | 119.9° |
| C2 | C1 | C | 120.9° | 120.1° |
| C2 | C1 | C6 | 119.8° | 119.7° |
| C1 | C2 | H12 | 119.9° | 120.1° |
| O | C | C1 | 118.2° | 120.0° |
| O | C | C7 | 120.2° | 120.0° |
| BR | C4 | C5 | 118.5° | 119.8° |
| C4 | C5 | C6 | 120.2° | 120.1° |
| C4 | C5 | H1 | 119.9° | 120.0° |
| C | C1 | C6 | 119.3° | 120.1° |
| C1 | C | C7 | 121.5° | 120.0° |
| C1 | C6 | C5 | 120.0° | 119.9° |
| C1 | C6 | H2 | 120.0° | 120.0° |
| C | C7 | C14 | 120.2° | 120.2° |
| C | C7 | C8 | 121.6° | 120.2° |
| C6 | C5 | H1 | 119.9° | 119.9° |
| C5 | C6 | H2 | 120.0° | 120.1° |
| N | C14 | C7 | 119.9° | 120.2° |
| N | C14 | C11 | 122.3° | 120.2° |
| C14 | N | H9 | 109.5° | 120.0° |
| C14 | N | H10 | 109.5° | 119.9° |
| C14 | C7 | C8 | 118.2° | 119.6° |
| C7 | C14 | C11 | 117.8° | 119.6° |
| C7 | C8 | C9 | 122.1° | 119.9° |
| C7 | C8 | H3 | 119.0° | 120.0° |
| C14 | C11 | C12 | 123.4° | 119.9° |
| C14 | C11 | C10 | 118.8° | 120.1° |
| C8 | C9 | C10 | 121.5° | 120.3° |
| C9 | C8 | H3 | 118.9° | 120.0° |
| C8 | C9 | H8 | 119.3° | 119.8° |
| C12 | C11 | C10 | 117.8° | 120.0° |
| C11 | C12 | C13 | 112.8° | 109.5° |
| C11 | C12 | H6 | 108.6° | 109.5° |
| C11 | C12 | H7 | 108.6° | 109.5° |
| C11 | C10 | C9 | 121.5° | 120.5° |
| C11 | C10 | H4 | 119.2° | 119.8° |
| C12 | C13 | O2 | 120.9° | 120.0° |
| C12 | C13 | O1 | 120.2° | 120.0° |
| C13 | C12 | H6 | 108.7° | 109.4° |
| C13 | C12 | H7 | 108.6° | 109.5° |
| O2 | C13 | O1 | 118.9° | 120.0° |
| C13 | O1 | H5 | 109.5° | 117.0° |
| C9 | C10 | H4 | 119.2° | 119.7° |
| C10 | C9 | H8 | 119.2° | 119.8° |
| H6 | C12 | H7 | 109.5° | 109.5° |
| H9 | N | H10 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | C4 | H11 | 180.0° | 179.4° |
| C3 | C2 | C1 | H12 | 180.0° | 179.4° |
| C2 | C3 | C4 | BR | 179.8° | 179.7° |
| C2 | C3 | C4 | C5 | 0.4° | 0.6° |
| C3 | C2 | C1 | C | 179.6° | 179.7° |
| C3 | C2 | C1 | C6 | 1.1° | 0.3° |
| C4 | C3 | C2 | C1 | 0.2° | 0.5° |
| C3 | C4 | BR | C5 | 179.4° | 179.7° |
| C3 | C4 | C5 | C6 | 0.0° | 0.3° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C4 | C3 | C2 | H12 | 179.8° | 180.0° |
| C2 | C1 | C | O | 43.3° | 174.6° |
| C2 | C1 | C | C6 | 178.5° | 180.0° |
| C2 | C1 | C | C7 | 140.1° | 5.4° |
| C2 | C1 | C6 | C5 | 1.5° | 0.0° |
| C2 | C1 | C6 | H2 | 178.5° | 180.0° |
| C1 | C2 | C3 | H11 | 179.8° | 180.0° |
| O | C | C1 | C7 | 176.6° | 180.0° |
| O | C | C1 | C6 | 135.2° | 5.4° |
| O | C | C7 | C14 | 13.5° | 104.0° |
| O | C | C7 | C8 | 166.6° | 75.7° |
| BR | C4 | C5 | C6 | 179.4° | 180.0° |
| BR | C4 | C5 | H1 | 0.6° | 0.0° |
| BR | C4 | C3 | H11 | 0.2° | 0.3° |
| C4 | C5 | C6 | C1 | 1.0° | 0.0° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | H2 | 179.0° | 180.0° |
| C5 | C4 | C3 | H11 | 179.6° | 180.0° |
| C | C1 | C6 | C5 | 179.9° | 180.0° |
| C1 | C | C7 | C14 | 163.0° | 76.0° |
| C1 | C | C7 | C8 | 16.9° | 104.3° |
| C | C1 | C6 | H2 | 0.1° | 0.0° |
| C | C1 | C2 | H12 | 0.4° | 0.3° |
| C6 | C1 | C | C7 | 41.4° | 174.6° |
| C1 | C6 | C5 | H2 | 180.0° | 180.0° |
| C1 | C6 | C5 | H1 | 179.0° | 180.0° |
| C6 | C1 | C2 | H12 | 178.9° | 179.7° |
| C | C7 | C14 | N | 0.4° | 0.3° |
| C | C7 | C14 | C8 | 179.9° | 179.7° |
| C | C7 | C14 | C11 | 179.5° | 179.7° |
| C | C7 | C8 | C9 | 178.7° | 179.7° |
| C | C7 | C8 | H3 | 1.3° | 0.4° |
| N | C14 | C7 | C11 | 179.9° | 180.0° |
| N | C14 | C7 | C8 | 179.7° | 180.0° |
| N | C14 | C11 | C12 | 1.2° | 0.0° |
| N | C14 | C11 | C10 | 179.5° | 180.0° |
| C14 | N | H9 | H10 | 120.0° | 180.0° |
| C14 | C7 | C8 | C9 | 1.2° | 0.0° |
| C7 | C14 | C11 | C12 | 178.7° | 180.0° |
| C7 | C14 | C11 | C10 | 0.4° | 0.0° |
| C14 | C7 | C8 | H3 | 178.8° | 179.9° |
| C7 | C14 | N | H9 | 180.0° | 3.2° |
| C7 | C14 | N | H10 | 60.0° | 176.8° |
| C8 | C7 | C14 | C11 | 0.4° | 0.0° |
| C7 | C8 | C9 | H3 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 1.2° | 0.0° |
| C7 | C8 | C9 | H8 | 178.8° | 180.0° |
| C14 | C11 | C12 | C10 | 178.2° | 180.0° |
| C14 | C11 | C12 | C13 | 96.1° | 85.0° |
| C14 | C11 | C10 | C9 | 0.5° | 0.1° |
| C14 | C11 | C10 | H4 | 179.5° | 180.0° |
| C14 | C11 | C12 | H6 | 24.4° | 34.9° |
| C14 | C11 | C12 | H7 | 143.4° | 155.0° |
| C11 | C14 | N | H9 | 0.1° | 176.8° |
| C11 | C14 | N | H10 | 120.1° | 3.2° |
| C8 | C9 | C10 | C11 | 0.3° | 0.1° |
| C8 | C9 | C10 | H8 | 180.0° | 180.0° |
| C8 | C9 | C10 | H4 | 179.7° | 180.0° |
| C11 | C12 | C13 | H6 | 120.5° | 120.0° |
| C11 | C12 | C13 | H7 | 120.5° | 120.0° |
| C11 | C12 | C13 | O2 | 12.8° | 0.1° |
| C11 | C12 | C13 | O1 | 167.5° | 180.0° |
| C12 | C11 | C10 | C9 | 178.8° | 179.9° |
| C12 | C11 | C10 | H4 | 1.2° | 0.0° |
| C11 | C12 | H6 | H7 | 118.5° | 120.0° |
| C10 | C11 | C12 | C13 | 85.6° | 95.0° |
| C11 | C10 | C9 | H4 | 180.0° | 179.9° |
| C10 | C11 | C12 | H6 | 153.9° | 145.1° |
| C10 | C11 | C12 | H7 | 34.9° | 25.0° |
| C11 | C10 | C9 | H8 | 179.7° | 179.9° |
| C12 | C13 | O2 | O1 | 179.7° | 179.9° |
| C12 | C13 | O1 | H5 | 179.7° | 179.9° |
| C13 | C12 | H6 | H7 | 118.5° | 120.0° |
| O2 | C13 | O1 | H5 | 0.0° | 0.0° |
| O2 | C13 | C12 | H6 | 133.3° | 120.0° |
| O2 | C13 | C12 | H7 | 107.7° | 119.9° |
| O1 | C13 | C12 | H6 | 47.0° | 60.0° |
| O1 | C13 | C12 | H7 | 72.0° | 60.0° |
| C10 | C9 | C8 | H3 | 178.8° | 179.9° |
| H1 | C5 | C6 | H2 | 1.0° | 0.0° |
| H3 | C8 | C9 | H8 | 1.2° | 0.1° |
| H4 | C10 | C9 | H8 | 0.3° | 0.0° |
| H11 | C3 | C2 | H12 | 0.2° | 0.6° |
