W6T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.38Å | 1.34Å | |
| C1 | N2 | sing | 1.33Å | 1.33Å | Aromatic |
| C1 | N3 | doub | 1.32Å | 1.36Å | Aromatic |
| N2 | C2 | doub | 1.32Å | 1.30Å | Aromatic |
| N3 | C8 | sing | 1.34Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.39Å | Aromatic |
| C8 | C3 | doub | 1.42Å | 1.43Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C7 | C6 | doub | 1.36Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.36Å | 1.36Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | N2 | 116.9° | 118.7° |
| N1 | C1 | N3 | 117.5° | 118.7° |
| C1 | N1 | H1 | 109.5° | 120.0° |
| C1 | N1 | H2 | 109.4° | 120.0° |
| N2 | C1 | N3 | 125.4° | 122.6° |
| C1 | N2 | C2 | 120.1° | 121.6° |
| C1 | N3 | C8 | 115.0° | 120.2° |
| N2 | C2 | C3 | 120.4° | 118.5° |
| N2 | C2 | H3 | 119.8° | 120.8° |
| N3 | C8 | C3 | 120.7° | 118.8° |
| N3 | C8 | C7 | 119.3° | 121.9° |
| C2 | C3 | C8 | 117.8° | 118.4° |
| C2 | C3 | C4 | 121.8° | 122.0° |
| C3 | C2 | H3 | 119.8° | 120.7° |
| C3 | C8 | C7 | 119.9° | 119.3° |
| C8 | C3 | C4 | 120.4° | 119.6° |
| C8 | C7 | C6 | 118.2° | 119.6° |
| C8 | C7 | H7 | 120.9° | 120.2° |
| C3 | C4 | C5 | 118.5° | 119.5° |
| C3 | C4 | H4 | 120.7° | 120.2° |
| C7 | C6 | C5 | 121.6° | 121.1° |
| C7 | C6 | H6 | 119.2° | 119.4° |
| C6 | C7 | H7 | 120.9° | 120.2° |
| C4 | C5 | C6 | 121.3° | 120.9° |
| C5 | C4 | H4 | 120.8° | 120.2° |
| C4 | C5 | H5 | 119.4° | 119.6° |
| C6 | C5 | H5 | 119.4° | 119.5° |
| C5 | C6 | H6 | 119.2° | 119.5° |
| H1 | N1 | H2 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | N2 | N3 | 175.2° | 180.0° |
| N1 | C1 | N2 | C2 | 176.5° | 179.5° |
| N1 | C1 | N3 | C8 | 175.1° | 179.9° |
| C1 | N1 | H1 | H2 | 120.0° | 180.0° |
| N2 | C1 | N3 | C8 | 9.7° | 0.0° |
| C1 | N2 | C2 | C3 | 2.6° | 1.1° |
| N2 | C1 | N1 | H1 | 0.0° | 0.0° |
| N2 | C1 | N1 | H2 | 120.0° | 180.0° |
| C1 | N2 | C2 | H3 | 177.4° | 180.0° |
| N3 | C1 | N2 | C2 | 8.2° | 0.6° |
| C1 | N3 | C8 | C3 | 6.0° | 0.0° |
| C1 | N3 | C8 | C7 | 178.0° | 179.5° |
| N3 | C1 | N1 | H1 | 175.6° | 180.0° |
| N3 | C1 | N1 | H2 | 55.6° | 0.1° |
| N2 | C2 | C3 | H3 | 180.0° | 178.9° |
| N2 | C2 | C3 | C8 | 0.6° | 1.0° |
| N2 | C2 | C3 | C4 | 178.3° | 179.5° |
| N3 | C8 | C3 | C2 | 1.3° | 0.5° |
| N3 | C8 | C3 | C7 | 176.0° | 179.5° |
| N3 | C8 | C3 | C4 | 176.5° | 180.0° |
| N3 | C8 | C7 | C6 | 175.3° | 179.7° |
| N3 | C8 | C7 | H7 | 4.7° | 0.3° |
| C2 | C3 | C8 | C4 | 177.8° | 179.5° |
| C2 | C3 | C8 | C7 | 177.3° | 180.0° |
| C2 | C3 | C4 | C5 | 178.2° | 180.0° |
| C2 | C3 | C4 | H4 | 1.8° | 0.3° |
| C3 | C8 | C7 | C6 | 0.7° | 0.2° |
| C8 | C3 | C4 | C5 | 0.5° | 0.6° |
| C8 | C3 | C4 | H4 | 179.5° | 179.8° |
| C3 | C8 | C7 | H7 | 179.3° | 179.8° |
| C8 | C3 | C2 | H3 | 179.4° | 180.0° |
| C7 | C8 | C3 | C4 | 0.5° | 0.5° |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 3.0° | 0.0° |
| C8 | C7 | C6 | H6 | 177.0° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 2.7° | 0.3° |
| C3 | C4 | C5 | H5 | 177.3° | 179.7° |
| C4 | C3 | C2 | H3 | 1.7° | 0.5° |
| C7 | C6 | C5 | C4 | 4.1° | 0.0° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | H5 | 175.9° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 175.9° | 179.9° |
| C6 | C5 | C4 | H4 | 177.3° | 180.0° |
| C5 | C6 | C7 | H7 | 177.0° | 180.0° |
| H4 | C4 | C5 | H5 | 2.7° | 0.0° |
| H5 | C5 | C6 | H6 | 4.1° | 0.0° |
| H6 | C6 | C7 | H7 | 3.0° | 0.0° |
