A1CDV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.35Å | 1.30Å | |
| C2 | O3 | doub | 1.22Å | 1.23Å | |
| C2 | C4 | sing | 1.47Å | 1.50Å | |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C10 | sing | 1.41Å | 1.39Å | Aromatic |
| BR7 | C6 | sing | 1.89Å | 1.90Å | |
| C6 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | N11 | sing | 1.38Å | 1.31Å | |
| C10 | N9 | doub | 1.32Å | 1.35Å | Aromatic |
| C8 | N9 | sing | 1.32Å | 1.33Å | Aromatic |
| N1 | H1A | sing | 0.97Å | 1.00Å | |
| N1 | H1B | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N11 | H11B | sing | 0.97Å | 1.00Å | |
| N11 | H11A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | O3 | 123.1° | 120.0° |
| N1 | C2 | C4 | 116.6° | 120.0° |
| C2 | N1 | H1A | 120.0° | 120.0° |
| C2 | N1 | H1B | 120.0° | 120.0° |
| O3 | C2 | C4 | 120.3° | 120.0° |
| C2 | C4 | C5 | 119.4° | 120.6° |
| C2 | C4 | C10 | 121.1° | 120.6° |
| C4 | C5 | C6 | 117.8° | 118.3° |
| C5 | C4 | C10 | 119.5° | 118.8° |
| C4 | C5 | H5 | 121.1° | 120.8° |
| C5 | C6 | BR7 | 119.2° | 120.3° |
| C5 | C6 | C8 | 120.3° | 119.5° |
| C6 | C5 | H5 | 121.1° | 120.8° |
| C4 | C10 | N11 | 120.7° | 119.8° |
| C4 | C10 | N9 | 121.4° | 120.4° |
| BR7 | C6 | C8 | 120.5° | 120.2° |
| C6 | C8 | N9 | 122.1° | 121.2° |
| C6 | C8 | H8 | 119.0° | 119.4° |
| N11 | C10 | N9 | 117.9° | 119.8° |
| C10 | N11 | H11B | 109.5° | 120.0° |
| C10 | N11 | H11A | 109.4° | 119.9° |
| C10 | N9 | C8 | 119.0° | 121.8° |
| N9 | C8 | H8 | 118.9° | 119.4° |
| H1A | N1 | H1B | 120.0° | 120.0° |
| H11B | N11 | H11A | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | O3 | C4 | 179.8° | 180.0° |
| N1 | C2 | C4 | C5 | 12.4° | 6.0° |
| N1 | C2 | C4 | C10 | 166.3° | 173.8° |
| C2 | N1 | H1A | H1B | 180.0° | 179.8° |
| O3 | C2 | C4 | C5 | 167.4° | 174.1° |
| O3 | C2 | C4 | C10 | 13.9° | 6.2° |
| O3 | C2 | N1 | H1A | 0.0° | 0.0° |
| O3 | C2 | N1 | H1B | 180.0° | 179.8° |
| C2 | C4 | C5 | C10 | 178.7° | 179.8° |
| C2 | C4 | C5 | C6 | 178.6° | 179.7° |
| C2 | C4 | C10 | N11 | 2.6° | 0.3° |
| C2 | C4 | C10 | N9 | 178.5° | 179.8° |
| C4 | C2 | N1 | H1A | 179.8° | 180.0° |
| C4 | C2 | N1 | H1B | 0.2° | 0.2° |
| C2 | C4 | C5 | H5 | 1.3° | 0.2° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | BR7 | 180.0° | 180.0° |
| C4 | C5 | C6 | C8 | 0.0° | 0.0° |
| C5 | C4 | C10 | N11 | 178.7° | 179.9° |
| C5 | C4 | C10 | N9 | 0.2° | 0.0° |
| C6 | C5 | C4 | C10 | 0.1° | 0.0° |
| C5 | C6 | BR7 | C8 | 180.0° | 180.0° |
| C5 | C6 | C8 | N9 | 0.0° | 0.0° |
| C5 | C6 | C8 | H8 | 180.0° | 180.0° |
| C4 | C10 | N11 | N9 | 178.9° | 179.9° |
| C4 | C10 | N9 | C8 | 0.2° | 0.1° |
| C10 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C10 | N11 | H11B | 178.9° | 5.5° |
| C4 | C10 | N11 | H11A | 58.9° | 174.4° |
| BR7 | C6 | C8 | N9 | 180.0° | 179.9° |
| BR7 | C6 | C5 | H5 | 0.0° | 0.1° |
| BR7 | C6 | C8 | H8 | 0.0° | 0.0° |
| C6 | C8 | N9 | C10 | 0.1° | 0.1° |
| C6 | C8 | N9 | H8 | 180.0° | 179.9° |
| C8 | C6 | C5 | H5 | 180.0° | 180.0° |
| N11 | C10 | N9 | C8 | 178.7° | 180.0° |
| C10 | N11 | H11B | H11A | 120.0° | 179.9° |
| C10 | N9 | C8 | H8 | 179.9° | 180.0° |
| N9 | C10 | N11 | H11B | 0.0° | 174.5° |
| N9 | C10 | N11 | H11A | 120.0° | 5.7° |
