8PQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.50Å | |
| BR | C4 | sing | 1.89Å | 1.85Å | |
| C1 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | N | doub | 1.31Å | 1.34Å | Aromatic |
| C4 | C2 | doub | 1.35Å | 1.36Å | Aromatic |
| N | N1 | sing | 1.40Å | 1.38Å | Aromatic |
| C2 | N1 | sing | 1.35Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| N1 | H | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C4 | 128.4° | 125.9° |
| C | C1 | N | 121.8° | 125.8° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| BR | C4 | C1 | 123.1° | 126.0° |
| BR | C4 | C2 | 128.9° | 126.0° |
| C4 | C1 | N | 109.6° | 108.2° |
| C1 | C4 | C2 | 107.9° | 107.9° |
| C1 | N | N1 | 104.6° | 108.2° |
| C4 | C2 | N1 | 105.8° | 107.7° |
| C4 | C2 | C3 | 131.7° | 126.1° |
| N | N1 | C2 | 112.1° | 108.0° |
| N | N1 | H | 124.0° | 126.0° |
| N1 | C2 | C3 | 122.4° | 126.2° |
| C2 | N1 | H | 124.0° | 126.0° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H4 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| H3 | C | H2 | 109.5° | 109.5° |
| H3 | C | H1 | 109.5° | 109.5° |
| H2 | C | H1 | 109.5° | 109.5° |
| H5 | C3 | H4 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H4 | C3 | H6 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C4 | BR | 2.0° | 0.2° |
| C | C1 | C4 | N | 174.7° | 179.9° |
| C | C1 | C4 | C2 | 174.5° | 180.0° |
| C | C1 | N | N1 | 174.1° | 179.8° |
| C1 | C | H3 | H2 | 120.0° | 120.0° |
| C1 | C | H3 | H1 | 120.0° | 120.0° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| BR | C4 | C1 | C2 | 176.5° | 179.8° |
| BR | C4 | C1 | N | 176.6° | 179.8° |
| BR | C4 | C2 | N1 | 175.5° | 180.0° |
| BR | C4 | C2 | C3 | 5.2° | 0.0° |
| C4 | C1 | N | N1 | 1.0° | 0.3° |
| C1 | C4 | C2 | N1 | 0.7° | 0.2° |
| C1 | C4 | C2 | C3 | 178.6° | 179.8° |
| C4 | C1 | C | H3 | 174.1° | 90.0° |
| C4 | C1 | C | H2 | 54.1° | 150.0° |
| C4 | C1 | C | H1 | 65.9° | 30.0° |
| N | C1 | C4 | C2 | 0.2° | 0.0° |
| C1 | N | N1 | C2 | 1.5° | 0.4° |
| N | C1 | C | H3 | 0.0° | 90.0° |
| N | C1 | C | H2 | 120.0° | 30.0° |
| N | C1 | C | H1 | 120.0° | 150.0° |
| C1 | N | N1 | H | 178.5° | 180.0° |
| C4 | C2 | N1 | N | 1.4° | 0.4° |
| C4 | C2 | N1 | C3 | 179.4° | 180.0° |
| C4 | C2 | C3 | H5 | 90.4° | 90.0° |
| C4 | C2 | C3 | H4 | 149.6° | 149.9° |
| C4 | C2 | C3 | H6 | 29.6° | 30.0° |
| C4 | C2 | N1 | H | 178.6° | 180.0° |
| N | N1 | C2 | H | 180.0° | 179.7° |
| N | N1 | C2 | C3 | 178.0° | 179.6° |
| N1 | C2 | C3 | H5 | 90.3° | 90.0° |
| N1 | C2 | C3 | H4 | 29.7° | 30.0° |
| N1 | C2 | C3 | H6 | 149.7° | 150.0° |
| C2 | C3 | H5 | H4 | 120.0° | 120.1° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C2 | C3 | H4 | H6 | 120.0° | 120.0° |
| C3 | C2 | N1 | H | 2.0° | 0.0° |
| H3 | C | H2 | H1 | 120.0° | 120.0° |
| H5 | C3 | H4 | H6 | 120.0° | 119.9° |
