94N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | BR1 | sing | 1.89Å | 1.91Å | |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | BR | sing | 1.89Å | 1.90Å | |
| C3 | O | sing | 1.36Å | 1.35Å | |
| C | H1 | sing | 1.08Å | 1.08Å | |
| O | H2 | sing | 0.97Å | 0.95Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C | C5 | 120.3° | 120.1° |
| C | C1 | C2 | 119.5° | 120.1° |
| C1 | C | H1 | 119.9° | 119.9° |
| C | C1 | H3 | 120.2° | 119.9° |
| C | C5 | C4 | 119.3° | 120.1° |
| C5 | C | H1 | 119.8° | 119.9° |
| C | C5 | H4 | 120.4° | 119.9° |
| C1 | C2 | BR1 | 118.8° | 120.0° |
| C1 | C2 | C3 | 121.9° | 119.9° |
| C2 | C1 | H3 | 120.3° | 120.0° |
| C5 | C4 | C3 | 122.4° | 119.9° |
| C5 | C4 | BR | 118.3° | 120.0° |
| C4 | C5 | H4 | 120.4° | 120.0° |
| BR1 | C2 | C3 | 119.3° | 120.0° |
| C2 | C3 | C4 | 116.6° | 119.9° |
| C2 | C3 | O | 121.3° | 120.1° |
| C3 | C4 | BR | 119.4° | 120.0° |
| C4 | C3 | O | 122.1° | 120.1° |
| C3 | O | H2 | 109.5° | 114.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C | C5 | H1 | 180.0° | 179.8° |
| C | C1 | C2 | H3 | 180.0° | 179.9° |
| C1 | C | C5 | C4 | 0.0° | 0.0° |
| C | C1 | C2 | BR1 | 179.8° | 180.0° |
| C | C1 | C2 | C3 | 0.2° | 0.1° |
| C1 | C | C5 | H4 | 180.0° | 180.0° |
| C5 | C | C1 | C2 | 0.1° | 0.0° |
| C | C5 | C4 | H4 | 180.0° | 180.0° |
| C | C5 | C4 | C3 | 0.0° | 0.1° |
| C | C5 | C4 | BR | 179.6° | 180.0° |
| C5 | C | C1 | H3 | 179.9° | 179.9° |
| C1 | C2 | BR1 | C3 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.2° | 0.1° |
| C1 | C2 | C3 | O | 179.7° | 180.0° |
| C2 | C1 | C | H1 | 179.9° | 179.8° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C5 | C4 | C3 | BR | 179.7° | 179.9° |
| C5 | C4 | C3 | O | 179.8° | 179.9° |
| C4 | C5 | C | H1 | 180.0° | 179.7° |
| BR1 | C2 | C3 | C4 | 179.9° | 179.9° |
| BR1 | C2 | C3 | O | 0.3° | 0.1° |
| BR1 | C2 | C1 | H3 | 0.2° | 0.1° |
| C2 | C3 | C4 | O | 179.8° | 180.0° |
| C2 | C3 | C4 | BR | 179.7° | 180.0° |
| C2 | C3 | O | H2 | 180.0° | 90.0° |
| C3 | C2 | C1 | H3 | 179.8° | 180.0° |
| C4 | C3 | O | H2 | 0.2° | 90.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| BR | C4 | C3 | O | 0.1° | 0.0° |
| BR | C4 | C5 | H4 | 0.4° | 0.0° |
| H1 | C | C1 | H3 | 0.1° | 0.3° |
| H1 | C | C5 | H4 | 0.0° | 0.3° |
