W8K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C7 | sing | 1.89Å | 1.89Å | |
| C7 | C8 | doub | 1.38Å | 1.33Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.35Å | Aromatic |
| C8 | C3 | sing | 1.38Å | 1.31Å | Aromatic |
| C | C1 | sing | 1.51Å | 1.47Å | |
| C6 | C5 | doub | 1.38Å | 1.35Å | Aromatic |
| N | C1 | sing | 1.35Å | 1.34Å | |
| N | C2 | sing | 1.47Å | 1.34Å | |
| C1 | O | doub | 1.21Å | 1.23Å | |
| C3 | C2 | sing | 1.51Å | 1.43Å | |
| C3 | C4 | doub | 1.38Å | 1.36Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.33Å | Aromatic |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C7 | C8 | 116.7° | 120.0° |
| BR | C7 | C6 | 120.1° | 120.0° |
| C8 | C7 | C6 | 123.2° | 120.0° |
| C7 | C8 | C3 | 115.8° | 119.9° |
| C7 | C8 | H1 | 122.1° | 120.0° |
| C7 | C6 | C5 | 119.6° | 120.0° |
| C7 | C6 | H3 | 120.2° | 120.0° |
| C8 | C3 | C2 | 117.4° | 120.0° |
| C8 | C3 | C4 | 123.7° | 120.1° |
| C3 | C8 | H1 | 122.1° | 120.1° |
| C | C1 | N | 101.8° | 120.0° |
| C | C1 | O | 129.8° | 120.0° |
| C1 | C | H8 | 109.5° | 109.4° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.4° | 109.5° |
| C6 | C5 | C4 | 117.8° | 120.0° |
| C6 | C5 | H2 | 121.1° | 120.0° |
| C5 | C6 | H3 | 120.2° | 120.0° |
| C1 | N | C2 | 127.4° | 120.0° |
| N | C1 | O | 128.4° | 119.9° |
| C1 | N | H7 | 116.3° | 120.0° |
| N | C2 | C3 | 99.9° | 109.5° |
| N | C2 | H5 | 111.8° | 109.5° |
| N | C2 | H6 | 111.8° | 109.4° |
| C2 | N | H7 | 116.3° | 120.0° |
| C2 | C3 | C4 | 118.7° | 120.0° |
| C3 | C2 | H5 | 111.8° | 109.5° |
| C3 | C2 | H6 | 111.8° | 109.5° |
| C3 | C4 | C5 | 119.9° | 120.0° |
| C3 | C4 | H4 | 120.1° | 120.0° |
| C4 | C5 | H2 | 121.1° | 120.0° |
| C5 | C4 | H4 | 120.0° | 120.0° |
| H5 | C2 | H6 | 109.5° | 109.4° |
| H8 | C | H9 | 109.5° | 109.5° |
| H8 | C | H10 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C7 | C8 | C6 | 177.6° | 179.7° |
| BR | C7 | C8 | C3 | 175.6° | 179.7° |
| BR | C7 | C6 | C5 | 177.9° | 179.7° |
| BR | C7 | C8 | H1 | 4.4° | 0.3° |
| BR | C7 | C6 | H3 | 2.1° | 0.2° |
| C7 | C8 | C3 | H1 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.4° | 0.0° |
| C7 | C8 | C3 | C2 | 171.6° | 180.0° |
| C7 | C8 | C3 | C4 | 3.1° | 0.1° |
| C8 | C7 | C6 | H3 | 179.5° | 180.0° |
| C6 | C7 | C8 | C3 | 1.9° | 0.0° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 1.8° | 0.0° |
| C6 | C7 | C8 | H1 | 178.1° | 180.0° |
| C7 | C6 | C5 | H2 | 178.2° | 180.0° |
| C8 | C3 | C2 | N | 73.0° | 90.0° |
| C8 | C3 | C2 | C4 | 175.0° | 179.9° |
| C8 | C3 | C4 | C5 | 1.8° | 0.1° |
| C8 | C3 | C4 | H4 | 178.2° | 180.0° |
| C8 | C3 | C2 | H5 | 168.5° | 149.9° |
| C8 | C3 | C2 | H6 | 45.4° | 30.0° |
| C | C1 | N | O | 179.2° | 180.0° |
| C | C1 | N | C2 | 179.3° | 180.0° |
| C | C1 | N | H7 | 0.7° | 0.0° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C6 | C5 | C4 | C3 | 0.7° | 0.1° |
| C6 | C5 | C4 | H2 | 180.0° | 179.9° |
| C6 | C5 | C4 | H4 | 179.3° | 180.0° |
| C1 | N | C2 | H7 | 180.0° | 180.0° |
| C1 | N | C2 | C3 | 140.5° | 180.0° |
| C1 | N | C2 | H5 | 22.1° | 60.0° |
| C1 | N | C2 | H6 | 101.1° | 60.0° |
| N | C1 | C | H8 | 179.2° | 90.0° |
| N | C1 | C | H9 | 60.8° | 30.0° |
| N | C1 | C | H10 | 59.2° | 150.0° |
| C2 | N | C1 | O | 0.0° | 0.0° |
| N | C2 | C3 | H5 | 118.4° | 120.0° |
| N | C2 | C3 | H6 | 118.4° | 120.0° |
| N | C2 | C3 | C4 | 112.0° | 90.1° |
| N | C2 | H5 | H6 | 124.5° | 119.9° |
| O | C1 | N | H7 | 180.0° | 180.0° |
| O | C1 | C | H8 | 0.0° | 90.0° |
| O | C1 | C | H9 | 120.0° | 150.0° |
| O | C1 | C | H10 | 120.0° | 30.0° |
| C2 | C3 | C4 | C5 | 172.8° | 180.0° |
| C2 | C3 | C8 | H1 | 8.4° | 0.0° |
| C2 | C3 | C4 | H4 | 7.2° | 0.1° |
| C3 | C2 | H5 | H6 | 124.4° | 120.0° |
| C3 | C2 | N | H7 | 39.5° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C4 | C3 | C8 | H1 | 176.9° | 179.9° |
| C3 | C4 | C5 | H2 | 179.3° | 180.0° |
| C4 | C3 | C2 | H5 | 6.5° | 30.0° |
| C4 | C3 | C2 | H6 | 129.6° | 149.9° |
| C4 | C5 | C6 | H3 | 178.2° | 180.0° |
| H2 | C5 | C6 | H3 | 1.8° | 0.1° |
| H2 | C5 | C4 | H4 | 0.7° | 0.1° |
| H5 | C2 | N | H7 | 157.9° | 120.1° |
| H6 | C2 | N | H7 | 78.9° | 120.0° |
| H8 | C | H9 | H10 | 120.0° | 120.0° |
