W3M
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N | C | trip | 1.14Å | 1.14Å | |
C | C1 | sing | 1.43Å | 1.44Å | |
C3 | C1 | doub | 1.37Å | 1.40Å | Aromatic |
C3 | N2 | sing | 1.33Å | 1.30Å | Aromatic |
C1 | N1 | sing | 1.38Å | 1.29Å | Aromatic |
N2 | C2 | doub | 1.31Å | 1.50Å | Aromatic |
N1 | C2 | sing | 1.35Å | 1.48Å | Aromatic |
N1 | H1 | sing | 0.97Å | 1.00Å | |
C3 | H2 | sing | 1.08Å | 1.08Å | |
C2 | H4 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N | C | C1 | 177.7° | 180.0° |
C | C1 | C3 | 122.8° | 126.8° |
C | C1 | N1 | 123.4° | 126.8° |
C1 | C3 | N2 | 111.5° | 107.8° |
C3 | C1 | N1 | 113.8° | 106.4° |
C1 | C3 | H2 | 124.3° | 126.2° |
C3 | N2 | C2 | 103.7° | 109.7° |
N2 | C3 | H2 | 124.2° | 126.1° |
C1 | N1 | C2 | 103.7° | 107.0° |
C1 | N1 | H1 | 128.1° | 126.5° |
N2 | C2 | N1 | 107.3° | 109.2° |
N2 | C2 | H4 | 126.4° | 125.4° |
C2 | N1 | H1 | 128.2° | 126.5° |
N1 | C2 | H4 | 126.4° | 125.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N | C | C1 | C3 | 156.5° | 0.0° |
N | C | C1 | N1 | 23.4° | 180.0° |
C | C1 | C3 | N1 | 180.0° | 180.0° |
C | C1 | C3 | N2 | 179.4° | 180.0° |
C | C1 | N1 | C2 | 179.5° | 180.0° |
C | C1 | N1 | H1 | 0.6° | 0.2° |
C | C1 | C3 | H2 | 0.6° | 0.0° |
C1 | C3 | N2 | H2 | 180.0° | 180.0° |
C1 | C3 | N2 | C2 | 1.4° | 0.0° |
C3 | C1 | N1 | C2 | 0.5° | 0.0° |
C3 | C1 | N1 | H1 | 179.5° | 179.8° |
N2 | C3 | C1 | N1 | 0.7° | 0.0° |
C3 | N2 | C2 | N1 | 1.7° | 0.0° |
C3 | N2 | C2 | H4 | 178.3° | 179.8° |
C1 | N1 | C2 | N2 | 1.3° | 0.0° |
C1 | N1 | C2 | H1 | 180.0° | 179.8° |
N1 | C1 | C3 | H2 | 179.4° | 180.0° |
C1 | N1 | C2 | H4 | 178.7° | 179.8° |
N2 | C2 | N1 | H4 | 180.0° | 179.8° |
N2 | C2 | N1 | H1 | 178.7° | 179.8° |
C2 | N2 | C3 | H2 | 178.6° | 180.0° |
H1 | N1 | C2 | H4 | 1.4° | 0.0° |