WBD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C1 | sing | 1.36Å | 1.38Å | Aromatic |
| N | C2 | doub | 1.30Å | 1.42Å | Aromatic |
| C3 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| CL | C2 | sing | 1.74Å | 1.65Å | |
| C1 | C | sing | 1.40Å | 1.43Å | Aromatic |
| CL1 | C4 | sing | 1.74Å | 1.73Å | |
| C2 | N1 | sing | 1.36Å | 1.33Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C | N1 | sing | 1.38Å | 1.41Å | Aromatic |
| C | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N | C2 | 105.6° | 109.6° |
| N | C1 | C3 | 132.1° | 133.5° |
| N | C1 | C | 105.5° | 107.0° |
| N | C2 | CL | 120.4° | 124.9° |
| N | C2 | N1 | 114.5° | 110.1° |
| C1 | C3 | C4 | 114.9° | 119.8° |
| C3 | C1 | C | 122.4° | 119.5° |
| C1 | C3 | H1 | 122.5° | 120.1° |
| C3 | C4 | CL1 | 118.2° | 119.8° |
| C3 | C4 | C5 | 124.2° | 120.5° |
| C4 | C3 | H1 | 122.5° | 120.1° |
| CL | C2 | N1 | 125.1° | 124.9° |
| C1 | C | N1 | 111.3° | 106.1° |
| C1 | C | C6 | 119.8° | 119.9° |
| CL1 | C4 | C5 | 117.6° | 119.8° |
| C2 | N1 | C | 103.1° | 107.2° |
| C2 | N1 | H3 | 128.4° | 126.4° |
| C4 | C5 | C6 | 120.4° | 120.4° |
| C4 | C5 | H2 | 119.8° | 119.8° |
| N1 | C | C6 | 128.9° | 134.0° |
| C | N1 | H3 | 128.4° | 126.4° |
| C | C6 | C5 | 118.3° | 119.9° |
| C | C6 | H4 | 120.9° | 120.0° |
| C6 | C5 | H2 | 119.8° | 119.8° |
| C5 | C6 | H4 | 120.9° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C1 | C3 | C | 179.8° | 179.7° |
| N | C1 | C3 | C4 | 179.2° | 179.7° |
| C1 | N | C2 | CL | 179.5° | 179.8° |
| C1 | N | C2 | N1 | 0.2° | 0.2° |
| N | C1 | C | N1 | 0.2° | 0.2° |
| N | C1 | C | C6 | 179.9° | 179.7° |
| N | C1 | C3 | H1 | 0.8° | 0.3° |
| C2 | N | C1 | C3 | 179.8° | 179.7° |
| N | C2 | CL | N1 | 179.7° | 179.6° |
| C2 | N | C1 | C | 0.0° | 0.0° |
| N | C2 | N1 | C | 0.3° | 0.3° |
| N | C2 | N1 | H3 | 179.7° | 179.6° |
| C1 | C3 | C4 | H1 | 180.0° | 180.0° |
| C1 | C3 | C4 | CL1 | 176.5° | 180.0° |
| C1 | C3 | C4 | C5 | 1.0° | 0.0° |
| C3 | C1 | C | N1 | 180.0° | 180.0° |
| C3 | C1 | C | C6 | 0.1° | 0.0° |
| C4 | C3 | C1 | C | 0.6° | 0.0° |
| C3 | C4 | CL1 | C5 | 177.6° | 180.0° |
| C3 | C4 | C5 | C6 | 0.8° | 0.0° |
| C3 | C4 | C5 | H2 | 179.2° | 180.0° |
| CL | C2 | N1 | C | 179.4° | 180.0° |
| CL | C2 | N1 | H3 | 0.6° | 0.1° |
| C1 | C | N1 | C2 | 0.3° | 0.3° |
| C1 | C | N1 | C6 | 179.9° | 180.0° |
| C1 | C | C6 | C5 | 0.3° | 0.0° |
| C | C1 | C3 | H1 | 179.4° | 180.0° |
| C1 | C | N1 | H3 | 179.7° | 179.6° |
| C1 | C | C6 | H4 | 179.7° | 180.0° |
| CL1 | C4 | C5 | C6 | 176.7° | 180.0° |
| CL1 | C4 | C3 | H1 | 3.6° | 0.0° |
| CL1 | C4 | C5 | H2 | 3.3° | 0.1° |
| C2 | N1 | C | H3 | 180.0° | 179.9° |
| C2 | N1 | C | C6 | 179.8° | 179.6° |
| C4 | C5 | C6 | C | 0.1° | 0.0° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | H1 | 179.0° | 180.0° |
| C4 | C5 | C6 | H4 | 179.9° | 180.0° |
| N1 | C | C6 | C5 | 179.8° | 180.0° |
| N1 | C | C6 | H4 | 0.2° | 0.0° |
| C | C6 | C5 | H4 | 180.0° | 180.0° |
| C | C6 | C5 | H2 | 179.9° | 180.0° |
| C6 | C | N1 | H3 | 0.2° | 0.5° |
| H2 | C5 | C6 | H4 | 0.1° | 0.0° |
