XYD
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.39Å | 1.57Å | Aromatic |
C1 | C6 | sing | 1.39Å | 1.54Å | Aromatic |
C1 | N | sing | 1.40Å | 1.35Å | |
C2 | C3 | sing | 1.38Å | 1.57Å | Aromatic |
C2 | C9 | sing | 1.51Å | 1.53Å | |
C3 | C4 | doub | 1.38Å | 1.53Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.10Å | |
C4 | C5 | sing | 1.38Å | 1.54Å | Aromatic |
C4 | H4 | sing | 1.08Å | 1.10Å | |
C5 | C6 | doub | 1.38Å | 1.54Å | Aromatic |
C5 | C8 | sing | 1.51Å | 1.52Å | |
C6 | H6 | sing | 1.08Å | 1.10Å | |
N | H1N | sing | 0.97Å | 1.02Å | |
N | H2N | sing | 0.97Å | 1.02Å | |
C8 | H81 | sing | 1.09Å | 1.12Å | |
C8 | H82 | sing | 1.09Å | 1.12Å | |
C8 | H83 | sing | 1.09Å | 1.11Å | |
C9 | H91 | sing | 1.09Å | 1.11Å | |
C9 | H92 | sing | 1.09Å | 1.12Å | |
C9 | H93 | sing | 1.09Å | 1.11Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 121.9° | 119.9° |
C2 | C1 | N | 122.6° | 120.1° |
C1 | C2 | C3 | 116.8° | 119.9° |
C1 | C2 | C9 | 123.3° | 120.0° |
C6 | C1 | N | 115.5° | 120.0° |
C1 | C6 | C5 | 118.6° | 119.9° |
C1 | C6 | H6 | 120.6° | 120.0° |
C1 | N | H1N | 122.6° | 120.0° |
C1 | N | H2N | 107.6° | 119.9° |
C3 | C2 | C9 | 119.9° | 120.1° |
C2 | C3 | C4 | 122.3° | 120.1° |
C2 | C3 | H3 | 119.9° | 119.9° |
C2 | C9 | H91 | 123.4° | 109.4° |
C2 | C9 | H92 | 107.3° | 109.5° |
C2 | C9 | H93 | 107.3° | 109.5° |
C4 | C3 | H3 | 117.8° | 120.0° |
C3 | C4 | C5 | 118.7° | 120.1° |
C3 | C4 | H4 | 120.4° | 119.9° |
C5 | C4 | H4 | 120.8° | 120.0° |
C4 | C5 | C6 | 121.7° | 120.1° |
C4 | C5 | C8 | 117.0° | 119.9° |
C6 | C5 | C8 | 121.3° | 120.0° |
C5 | C6 | H6 | 120.8° | 120.1° |
C5 | C8 | H81 | 117.0° | 109.5° |
C5 | C8 | H82 | 109.5° | 109.5° |
C5 | C8 | H83 | 109.5° | 109.5° |
H1N | N | H2N | 107.5° | 120.1° |
H81 | C8 | H82 | 109.4° | 109.4° |
H81 | C8 | H83 | 109.5° | 109.5° |
H82 | C8 | H83 | 100.7° | 109.5° |
H91 | C9 | H92 | 107.3° | 109.5° |
H91 | C9 | H93 | 107.4° | 109.4° |
H92 | C9 | H93 | 102.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | N | 179.8° | 179.9° |
C1 | C2 | C3 | C9 | 179.4° | 180.0° |
C1 | C2 | C3 | C4 | 0.2° | 0.0° |
C1 | C2 | C3 | H3 | 179.8° | 180.0° |
C2 | C1 | C6 | C5 | 0.6° | 0.4° |
C2 | C1 | C6 | H6 | 179.4° | 180.0° |
C2 | C1 | N | H1N | 180.0° | 180.0° |
C2 | C1 | N | H2N | 54.7° | 0.0° |
C1 | C2 | C9 | H91 | 180.0° | 90.0° |
C1 | C2 | C9 | H92 | 54.7° | 30.0° |
C1 | C2 | C9 | H93 | 54.7° | 150.1° |
C6 | C1 | C2 | C3 | 0.3° | 0.2° |
C6 | C1 | C2 | C9 | 179.1° | 179.8° |
C1 | C6 | C5 | C4 | 1.6° | 0.4° |
C1 | C6 | C5 | H6 | 180.0° | 179.6° |
C1 | C6 | C5 | C8 | 179.2° | 179.8° |
C6 | C1 | N | H1N | 0.3° | 0.1° |
C6 | C1 | N | H2N | 125.5° | 179.8° |
N | C1 | C2 | C3 | 180.0° | 180.0° |
N | C1 | C2 | C9 | 0.7° | 0.0° |
N | C1 | C6 | C5 | 179.2° | 179.8° |
N | C1 | C6 | H6 | 0.8° | 0.1° |
C1 | N | H1N | H2N | 125.3° | 180.0° |
C2 | C3 | C4 | H3 | 180.0° | 180.0° |
C2 | C3 | C4 | C5 | 0.8° | 0.0° |
C2 | C3 | C4 | H4 | 179.2° | 180.0° |
C3 | C2 | C9 | H91 | 0.7° | 90.0° |
C3 | C2 | C9 | H92 | 125.9° | 150.0° |
C3 | C2 | C9 | H93 | 124.7° | 29.9° |
C9 | C2 | C3 | C4 | 179.2° | 180.0° |
C9 | C2 | C3 | H3 | 0.8° | 0.0° |
C2 | C9 | H91 | H92 | 125.3° | 120.0° |
C2 | C9 | H91 | H93 | 125.3° | 120.0° |
C2 | C9 | H92 | H93 | 112.7° | 120.1° |
C3 | C4 | C5 | H4 | 180.0° | 180.0° |
C3 | C4 | C5 | C6 | 1.7° | 0.2° |
C3 | C4 | C5 | C8 | 179.1° | 180.0° |
H3 | C3 | C4 | C5 | 179.2° | 180.0° |
H3 | C3 | C4 | H4 | 0.8° | 0.0° |
C4 | C5 | C6 | C8 | 179.1° | 179.9° |
C4 | C5 | C6 | H6 | 178.4° | 180.0° |
C4 | C5 | C8 | H81 | 180.0° | 90.0° |
C4 | C5 | C8 | H82 | 54.8° | 150.1° |
C4 | C5 | C8 | H83 | 54.7° | 30.0° |
H4 | C4 | C5 | C6 | 178.3° | 179.8° |
H4 | C4 | C5 | C8 | 0.9° | 0.0° |
C6 | C5 | C8 | H81 | 0.8° | 90.2° |
C6 | C5 | C8 | H82 | 124.4° | 29.7° |
C6 | C5 | C8 | H83 | 126.1° | 149.8° |
C8 | C5 | C6 | H6 | 0.8° | 0.1° |
C5 | C8 | H81 | H82 | 125.2° | 120.0° |
C5 | C8 | H81 | H83 | 125.3° | 120.0° |
C5 | C8 | H82 | H83 | 115.3° | 120.1° |
H81 | C8 | H82 | H83 | 115.2° | 120.0° |
H91 | C9 | H92 | H93 | 112.8° | 120.0° |