W3P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C3 | doub | 1.31Å | 1.32Å | Aromatic |
| N1 | C2 | sing | 1.34Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| N | C2 | doub | 1.34Å | 1.36Å | Aromatic |
| N | C1 | sing | 1.31Å | 1.32Å | Aromatic |
| C2 | C6 | sing | 1.42Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.37Å | 1.36Å | Aromatic |
| C1 | C | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.41Å | 1.41Å | Aromatic |
| C | C7 | sing | 1.37Å | 1.36Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N1 | C2 | 117.1° | 121.4° |
| N1 | C3 | C4 | 124.5° | 121.8° |
| N1 | C3 | H6 | 117.8° | 119.1° |
| N1 | C2 | N | 115.2° | 120.9° |
| N1 | C2 | C6 | 122.4° | 119.6° |
| C3 | C4 | C5 | 118.9° | 119.8° |
| C3 | C4 | H1 | 120.5° | 120.1° |
| C4 | C3 | H6 | 117.8° | 119.1° |
| C2 | N | C1 | 117.2° | 121.4° |
| N | C2 | C6 | 122.4° | 119.6° |
| N | C1 | C | 124.5° | 121.8° |
| N | C1 | H5 | 117.8° | 119.1° |
| C2 | C6 | C5 | 117.6° | 119.2° |
| C2 | C6 | C7 | 117.5° | 119.2° |
| C4 | C5 | C6 | 119.5° | 118.1° |
| C5 | C4 | H1 | 120.5° | 120.1° |
| C4 | C5 | H2 | 120.2° | 120.9° |
| C1 | C | C7 | 118.9° | 119.8° |
| C1 | C | H4 | 120.6° | 120.1° |
| C | C1 | H5 | 117.8° | 119.1° |
| C5 | C6 | C7 | 124.9° | 121.5° |
| C6 | C5 | H2 | 120.3° | 120.9° |
| C6 | C7 | C | 119.6° | 118.1° |
| C6 | C7 | H3 | 120.2° | 120.9° |
| C | C7 | H3 | 120.2° | 120.9° |
| C7 | C | H4 | 120.6° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C3 | C4 | H6 | 180.0° | 179.9° |
| C3 | N1 | C2 | N | 179.8° | 180.0° |
| C3 | N1 | C2 | C6 | 0.0° | 0.0° |
| N1 | C3 | C4 | C5 | 0.0° | 0.0° |
| N1 | C3 | C4 | H1 | 180.0° | 180.0° |
| C2 | N1 | C3 | C4 | 0.2° | 0.0° |
| N1 | C2 | N | C6 | 179.9° | 180.0° |
| N1 | C2 | N | C1 | 179.4° | 180.0° |
| N1 | C2 | C6 | C5 | 0.4° | 0.0° |
| N1 | C2 | C6 | C7 | 179.4° | 180.0° |
| C2 | N1 | C3 | H6 | 179.8° | 179.9° |
| C3 | C4 | C5 | H1 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C3 | C4 | C5 | H2 | 179.6° | 180.0° |
| C2 | N | C1 | C | 0.1° | 0.0° |
| N | C2 | C6 | C5 | 179.7° | 180.0° |
| N | C2 | C6 | C7 | 0.4° | 0.0° |
| C2 | N | C1 | H5 | 179.9° | 180.0° |
| C1 | N | C2 | C6 | 0.5° | 0.0° |
| N | C1 | C | H5 | 180.0° | 180.0° |
| N | C1 | C | C7 | 0.3° | 0.1° |
| N | C1 | C | H4 | 179.7° | 180.0° |
| C2 | C6 | C5 | C4 | 0.6° | 0.0° |
| C2 | C6 | C5 | C7 | 179.8° | 180.0° |
| C2 | C6 | C7 | C | 0.0° | 0.0° |
| C2 | C6 | C5 | H2 | 179.4° | 180.0° |
| C2 | C6 | C7 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 179.2° | 180.0° |
| C5 | C4 | C3 | H6 | 180.0° | 179.9° |
| C1 | C | C7 | C6 | 0.4° | 0.1° |
| C1 | C | C7 | H4 | 180.0° | 179.9° |
| C1 | C | C7 | H3 | 179.6° | 180.0° |
| C5 | C6 | C7 | C | 179.8° | 180.0° |
| C6 | C5 | C4 | H1 | 179.5° | 180.0° |
| C5 | C6 | C7 | H3 | 0.2° | 0.0° |
| C6 | C7 | C | H3 | 180.0° | 180.0° |
| C7 | C6 | C5 | H2 | 0.8° | 0.0° |
| C6 | C7 | C | H4 | 179.6° | 180.0° |
| C7 | C | C1 | H5 | 179.7° | 180.0° |
| H1 | C4 | C5 | H2 | 0.5° | 0.0° |
| H1 | C4 | C3 | H6 | 0.0° | 0.1° |
| H3 | C7 | C | H4 | 0.4° | 0.0° |
| H4 | C | C1 | H5 | 0.3° | 0.0° |
