Y31
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| N | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | BR | sing | 1.89Å | 1.89Å | |
| C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.48Å | 1.49Å | |
| O | C | doub | 1.21Å | 1.21Å | |
| C | O1 | sing | 1.35Å | 1.29Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| O1 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N | C2 | 117.5° | 121.9° |
| N | C3 | C4 | 121.9° | 121.1° |
| N | C3 | H2 | 119.0° | 119.5° |
| N | C2 | C1 | 124.0° | 120.6° |
| N | C2 | H3 | 118.0° | 119.7° |
| C3 | C4 | BR | 120.6° | 120.4° |
| C3 | C4 | C5 | 120.4° | 119.2° |
| C4 | C3 | H2 | 119.0° | 119.4° |
| C2 | C1 | C5 | 117.7° | 118.9° |
| C2 | C1 | C | 121.6° | 120.5° |
| C1 | C2 | H3 | 118.0° | 119.7° |
| BR | C4 | C5 | 119.0° | 120.4° |
| C4 | C5 | C1 | 118.6° | 118.3° |
| C4 | C5 | H1 | 120.7° | 120.8° |
| C5 | C1 | C | 120.7° | 120.6° |
| C1 | C5 | H1 | 120.7° | 120.9° |
| C1 | C | O | 120.5° | 120.0° |
| C1 | C | O1 | 116.2° | 120.0° |
| O | C | O1 | 123.3° | 120.0° |
| C | O1 | H4 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C3 | C4 | H2 | 180.0° | 180.0° |
| C3 | N | C2 | C1 | 0.1° | 0.1° |
| N | C3 | C4 | BR | 176.9° | 180.0° |
| N | C3 | C4 | C5 | 0.4° | 0.2° |
| C3 | N | C2 | H3 | 179.9° | 180.0° |
| C2 | N | C3 | C4 | 0.1° | 0.0° |
| N | C2 | C1 | H3 | 180.0° | 179.9° |
| N | C2 | C1 | C5 | 0.0° | 0.1° |
| N | C2 | C1 | C | 177.8° | 180.0° |
| C2 | N | C3 | H2 | 179.9° | 180.0° |
| C3 | C4 | BR | C5 | 177.3° | 179.8° |
| C3 | C4 | C5 | C1 | 0.5° | 0.2° |
| C3 | C4 | C5 | H1 | 179.5° | 179.7° |
| C2 | C1 | C5 | C4 | 0.3° | 0.0° |
| C2 | C1 | C5 | C | 177.8° | 179.8° |
| C2 | C1 | C | O | 8.3° | 179.9° |
| C2 | C1 | C | O1 | 173.0° | 0.0° |
| C2 | C1 | C5 | H1 | 179.7° | 179.9° |
| BR | C4 | C5 | C1 | 176.8° | 180.0° |
| BR | C4 | C5 | H1 | 3.2° | 0.0° |
| BR | C4 | C3 | H2 | 3.1° | 0.0° |
| C4 | C5 | C1 | H1 | 180.0° | 180.0° |
| C4 | C5 | C1 | C | 178.2° | 179.8° |
| C5 | C4 | C3 | H2 | 179.6° | 179.8° |
| C5 | C1 | C | O | 169.5° | 0.3° |
| C5 | C1 | C | O1 | 9.2° | 179.8° |
| C5 | C1 | C2 | H3 | 180.0° | 180.0° |
| C1 | C | O | O1 | 178.6° | 179.9° |
| C | C1 | C5 | H1 | 1.8° | 0.3° |
| C | C1 | C2 | H3 | 2.1° | 0.2° |
| C1 | C | O1 | H4 | 178.7° | 179.9° |
| O | C | O1 | H4 | 0.0° | 0.1° |
