W3A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C | sing | 1.89Å | 1.88Å | |
| C | C1 | doub | 1.35Å | 1.36Å | Aromatic |
| C | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | N | sing | 1.35Å | 1.34Å | Aromatic |
| C4 | N1 | doub | 1.31Å | 1.33Å | Aromatic |
| N | N1 | sing | 1.40Å | 1.36Å | Aromatic |
| N | C2 | sing | 1.47Å | 1.45Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | O1 | doub | 1.21Å | 1.22Å | |
| C3 | O | sing | 1.34Å | 1.30Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| O | H2 | sing | 0.97Å | 0.95Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C | C1 | 126.2° | 126.0° |
| BR | C | C4 | 127.6° | 126.1° |
| C1 | C | C4 | 106.2° | 107.9° |
| C | C1 | N | 106.1° | 107.7° |
| C | C1 | H5 | 127.0° | 126.1° |
| C | C4 | N1 | 110.7° | 108.2° |
| C | C4 | H1 | 124.6° | 125.9° |
| C1 | N | N1 | 112.3° | 108.0° |
| C1 | N | C2 | 127.2° | 126.0° |
| N | C1 | H5 | 126.9° | 126.2° |
| C4 | N1 | N | 104.6° | 108.2° |
| N1 | C4 | H1 | 124.7° | 125.9° |
| N1 | N | C2 | 120.4° | 126.0° |
| N | C2 | C3 | 103.1° | 109.4° |
| N | C2 | H3 | 111.0° | 109.5° |
| N | C2 | H4 | 111.0° | 109.5° |
| C2 | C3 | O1 | 121.8° | 120.0° |
| C2 | C3 | O | 115.2° | 120.0° |
| C3 | C2 | H3 | 111.1° | 109.4° |
| C3 | C2 | H4 | 111.0° | 109.4° |
| O1 | C3 | O | 122.9° | 120.0° |
| C3 | O | H2 | 109.5° | 117.0° |
| H3 | C2 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C | C1 | C4 | 179.6° | 180.0° |
| BR | C | C1 | N | 178.6° | 180.0° |
| BR | C | C4 | N1 | 179.2° | 180.0° |
| BR | C | C4 | H1 | 0.8° | 0.1° |
| BR | C | C1 | H5 | 1.4° | 0.0° |
| C | C1 | N | H5 | 180.0° | 180.0° |
| C1 | C | C4 | N1 | 0.4° | 0.1° |
| C | C1 | N | N1 | 3.4° | 0.0° |
| C | C1 | N | C2 | 172.5° | 180.0° |
| C1 | C | C4 | H1 | 179.5° | 180.0° |
| C4 | C | C1 | N | 1.7° | 0.0° |
| C | C4 | N1 | H1 | 180.0° | 179.9° |
| C | C4 | N1 | N | 2.4° | 0.1° |
| C4 | C | C1 | H5 | 178.3° | 180.0° |
| C1 | N | N1 | C4 | 3.6° | 0.1° |
| C1 | N | N1 | C2 | 176.1° | 180.0° |
| C1 | N | C2 | C3 | 97.7° | 125.0° |
| C1 | N | C2 | H3 | 21.3° | 5.0° |
| C1 | N | C2 | H4 | 143.4° | 115.0° |
| C4 | N1 | N | C2 | 172.6° | 179.9° |
| N1 | N | C2 | C3 | 77.8° | 55.0° |
| N | N1 | C4 | H1 | 177.6° | 180.0° |
| N1 | N | C2 | H3 | 163.2° | 175.0° |
| N1 | N | C2 | H4 | 41.1° | 64.9° |
| N1 | N | C1 | H5 | 176.7° | 180.0° |
| N | C2 | C3 | H3 | 119.0° | 120.0° |
| N | C2 | C3 | H4 | 119.0° | 120.0° |
| N | C2 | C3 | O1 | 30.4° | 0.0° |
| N | C2 | C3 | O | 147.1° | 180.0° |
| N | C2 | H3 | H4 | 123.0° | 120.1° |
| C2 | N | C1 | H5 | 7.5° | 0.0° |
| C2 | C3 | O1 | O | 177.3° | 180.0° |
| C2 | C3 | O | H2 | 177.5° | 180.0° |
| C3 | C2 | H3 | H4 | 123.0° | 119.9° |
| O1 | C3 | O | H2 | 0.0° | 0.0° |
| O1 | C3 | C2 | H3 | 88.6° | 120.0° |
| O1 | C3 | C2 | H4 | 149.3° | 120.0° |
| O | C3 | C2 | H3 | 93.9° | 60.0° |
| O | C3 | C2 | H4 | 28.2° | 60.0° |
