28N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | O6 | sing | 1.36Å | 1.37Å | |
| C5 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| O6 | C7 | sing | 1.44Å | 1.44Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | N13 | sing | 1.40Å | 1.34Å | |
| C8 | N9 | doub | 1.27Å | 1.37Å | |
| C2 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | O12 | doub | 1.22Å | 1.28Å | |
| N13 | C11 | sing | 1.33Å | 1.33Å | |
| C11 | O10 | sing | 1.35Å | 1.36Å | |
| N9 | O10 | sing | 1.22Å | 1.45Å | |
| C14 | N13 | sing | 1.40Å | 1.34Å | |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| BR1 | C2 | sing | 1.89Å | 1.88Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 120.1° | 120.1° |
| C3 | C4 | H4 | 119.9° | 120.0° |
| C4 | C3 | C2 | 118.3° | 120.4° |
| C4 | C3 | H3 | 120.8° | 119.8° |
| C5 | C4 | H4 | 119.9° | 119.9° |
| C4 | C5 | O6 | 120.2° | 120.7° |
| C4 | C5 | C14 | 123.0° | 119.3° |
| O6 | C5 | C14 | 116.9° | 120.1° |
| C5 | O6 | C7 | 116.5° | 117.5° |
| C5 | C14 | C15 | 115.5° | 120.4° |
| C5 | C14 | N13 | 118.7° | 116.9° |
| O6 | C7 | C8 | 103.0° | 106.7° |
| O6 | C7 | H7 | 111.7° | 110.0° |
| O6 | C7 | H7A | 111.7° | 110.1° |
| C8 | C7 | H7 | 111.7° | 110.0° |
| C8 | C7 | H7A | 111.7° | 110.0° |
| C7 | C8 | N13 | 122.4° | 120.0° |
| C7 | C8 | N9 | 129.6° | 132.8° |
| H7 | C7 | H7A | 107.2° | 110.0° |
| N13 | C8 | N9 | 107.9° | 107.2° |
| C8 | N13 | C11 | 112.2° | 104.8° |
| C8 | N13 | C14 | 119.0° | 120.1° |
| C8 | N9 | O10 | 105.1° | 111.4° |
| C2 | C15 | C14 | 122.4° | 119.8° |
| C2 | C15 | H15 | 118.8° | 120.1° |
| C15 | C2 | C3 | 120.6° | 120.1° |
| C15 | C2 | BR1 | 119.6° | 119.9° |
| C14 | C15 | H15 | 118.8° | 120.1° |
| C15 | C14 | N13 | 125.7° | 122.7° |
| O12 | C11 | N13 | 127.3° | 127.1° |
| O12 | C11 | O10 | 125.3° | 127.1° |
| N13 | C11 | O10 | 107.3° | 105.8° |
| C11 | N13 | C14 | 128.9° | 135.1° |
| C11 | O10 | N9 | 107.4° | 110.8° |
| C3 | C2 | BR1 | 119.8° | 120.0° |
| C2 | C3 | H3 | 120.8° | 119.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H4 | 180.0° | 179.7° |
| C3 | C4 | C5 | O6 | 178.4° | 179.1° |
| C3 | C4 | C5 | C14 | 1.1° | 0.3° |
| C4 | C3 | C2 | C15 | 0.4° | 0.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | BR1 | 179.3° | 179.3° |
| C4 | C5 | O6 | C14 | 179.5° | 179.3° |
| C4 | C5 | O6 | C7 | 137.5° | 142.1° |
| C4 | C5 | C14 | C15 | 1.6° | 1.1° |
| C4 | C5 | C14 | N13 | 179.0° | 177.7° |
| C5 | C4 | C3 | C2 | 0.4° | 0.3° |
| C5 | C4 | C3 | H3 | 179.6° | 179.8° |
| H4 | C4 | C5 | O6 | 1.6° | 1.2° |
| H4 | C4 | C5 | C14 | 178.9° | 179.4° |
| H4 | C4 | C3 | C2 | 179.6° | 180.0° |
| H4 | C4 | C3 | H3 | 0.4° | 0.1° |
| C5 | O6 | C7 | C8 | 53.8° | 49.7° |
| C5 | O6 | C7 | H7 | 66.3° | 69.6° |
| C5 | O6 | C7 | H7A | 173.8° | 169.0° |
| O6 | C5 | C14 | C15 | 177.8° | 178.2° |
| O6 | C5 | C14 | N13 | 0.5° | 3.0° |
| C14 | C5 | O6 | C7 | 42.0° | 38.6° |
| C5 | C14 | N13 | C8 | 21.2° | 15.5° |
| C5 | C14 | C15 | C2 | 1.6° | 1.4° |
| C5 | C14 | C15 | N13 | 177.1° | 178.8° |
| C5 | C14 | C15 | H15 | 178.4° | 179.2° |
| C5 | C14 | N13 | C11 | 159.7° | 164.3° |
| O6 | C7 | C8 | H7 | 120.0° | 119.3° |
| O6 | C7 | C8 | H7A | 120.0° | 119.4° |
| O6 | C7 | H7 | H7A | 122.6° | 121.4° |
| O6 | C7 | C8 | N13 | 32.5° | 31.0° |
| O6 | C7 | C8 | N9 | 144.4° | 149.0° |
| C8 | C7 | H7 | H7A | 122.6° | 121.3° |
| C7 | C8 | N13 | N9 | 177.5° | 180.0° |
| C7 | C8 | N13 | C11 | 177.8° | 179.8° |
| C7 | C8 | N9 | O10 | 177.8° | 179.9° |
| C7 | C8 | N13 | C14 | 2.9° | 0.4° |
| H7 | C7 | C8 | N13 | 87.5° | 88.3° |
| H7 | C7 | C8 | N9 | 95.6° | 91.7° |
| H7A | C7 | C8 | N13 | 152.4° | 150.4° |
| H7A | C7 | C8 | N9 | 24.4° | 29.6° |
| C8 | N13 | C14 | C15 | 155.8° | 163.3° |
| C8 | N13 | C11 | O12 | 179.0° | 179.8° |
| C8 | N13 | C11 | C14 | 179.2° | 179.8° |
| C8 | N13 | C11 | O10 | 0.1° | 0.2° |
| N13 | C8 | N9 | O10 | 0.6° | 0.1° |
| N9 | C8 | N13 | C11 | 0.4° | 0.2° |
| C8 | N9 | O10 | C11 | 0.7° | 0.0° |
| N9 | C8 | N13 | C14 | 179.6° | 179.7° |
| C2 | C15 | C14 | H15 | 180.0° | 179.4° |
| C2 | C15 | C14 | N13 | 178.7° | 177.3° |
| C15 | C2 | C3 | BR1 | 179.0° | 179.3° |
| C15 | C2 | C3 | H3 | 179.6° | 179.9° |
| C15 | C14 | N13 | C11 | 23.3° | 16.9° |
| C14 | C15 | C2 | C3 | 1.0° | 0.9° |
| C14 | C15 | C2 | BR1 | 180.0° | 179.8° |
| H15 | C15 | C14 | N13 | 1.3° | 2.1° |
| H15 | C15 | C2 | C3 | 179.0° | 179.7° |
| H15 | C15 | C2 | BR1 | 0.0° | 0.4° |
| O12 | C11 | N13 | O10 | 178.9° | 180.0° |
| O12 | C11 | O10 | N9 | 179.4° | 179.9° |
| O12 | C11 | N13 | C14 | 0.2° | 0.3° |
| N13 | C11 | O10 | N9 | 0.4° | 0.1° |
| O10 | C11 | N13 | C14 | 179.1° | 179.7° |
| BR1 | C2 | C3 | H3 | 0.7° | 0.6° |
