W41
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | N1 | doub | 1.29Å | 1.30Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.34Å | Aromatic |
| N1 | N | sing | 1.29Å | 1.35Å | Aromatic |
| N3 | N4 | sing | 1.39Å | 1.35Å | Aromatic |
| N3 | C3 | sing | 1.37Å | 1.32Å | Aromatic |
| N | C3 | doub | 1.33Å | 1.32Å | Aromatic |
| N4 | C | doub | 1.31Å | 1.30Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.40Å | Aromatic |
| C | CL | sing | 1.74Å | 1.73Å | |
| C | C1 | sing | 1.40Å | 1.42Å | Aromatic |
| C2 | C1 | doub | 1.36Å | 1.34Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | N2 | N3 | 104.9° | 107.0° |
| N2 | N1 | N | 111.5° | 110.8° |
| N2 | N3 | N4 | 121.7° | 134.4° |
| N2 | N3 | C3 | 109.9° | 105.3° |
| N1 | N | C3 | 105.5° | 110.2° |
| N4 | N3 | C3 | 128.4° | 120.3° |
| N3 | N4 | C | 111.3° | 120.4° |
| N3 | C3 | N | 108.2° | 106.7° |
| N3 | C3 | C2 | 118.3° | 119.2° |
| N | C3 | C2 | 133.5° | 134.1° |
| N4 | C | CL | 114.7° | 119.6° |
| N4 | C | C1 | 126.8° | 120.8° |
| C3 | C2 | C1 | 116.9° | 119.1° |
| C3 | C2 | H1 | 121.5° | 120.5° |
| CL | C | C1 | 118.5° | 119.6° |
| C | C1 | C2 | 118.2° | 120.2° |
| C | C1 | H2 | 120.9° | 119.9° |
| C1 | C2 | H1 | 121.5° | 120.5° |
| C2 | C1 | H2 | 120.9° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | N2 | N3 | N4 | 179.5° | 180.0° |
| N1 | N2 | N3 | C3 | 0.0° | 0.0° |
| N2 | N1 | N | C3 | 0.2° | 0.0° |
| N3 | N2 | N1 | N | 0.1° | 0.0° |
| N2 | N3 | N4 | C3 | 179.4° | 180.0° |
| N2 | N3 | C3 | N | 0.2° | 0.0° |
| N2 | N3 | N4 | C | 179.3° | 180.0° |
| N2 | N3 | C3 | C2 | 179.6° | 180.0° |
| N1 | N | C3 | N3 | 0.2° | 0.0° |
| N1 | N | C3 | C2 | 179.6° | 180.0° |
| N4 | N3 | C3 | N | 179.3° | 180.0° |
| N4 | N3 | C3 | C2 | 0.1° | 0.0° |
| N3 | N4 | C | CL | 179.2° | 180.0° |
| N3 | N4 | C | C1 | 1.3° | 0.0° |
| N3 | C3 | N | C2 | 179.3° | 180.0° |
| C3 | N3 | N4 | C | 1.3° | 0.0° |
| N3 | C3 | C2 | C1 | 1.1° | 0.0° |
| N3 | C3 | C2 | H1 | 178.9° | 180.0° |
| N | C3 | C2 | C1 | 179.6° | 180.0° |
| N | C3 | C2 | H1 | 0.4° | 0.0° |
| N4 | C | CL | C1 | 179.5° | 180.0° |
| N4 | C | C1 | C2 | 0.2° | 0.0° |
| N4 | C | C1 | H2 | 179.8° | 180.0° |
| C3 | C2 | C1 | C | 1.1° | 0.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | H2 | 179.0° | 180.0° |
| CL | C | C1 | C2 | 179.6° | 180.0° |
| CL | C | C1 | H2 | 0.4° | 0.0° |
| C | C1 | C2 | H2 | 180.0° | 180.0° |
| C | C1 | C2 | H1 | 178.9° | 180.0° |
| H1 | C2 | C1 | H2 | 1.1° | 0.0° |
