150
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C1 | sing | 1.40Å | 1.44Å | |
N1 | HN11 | sing | 0.97Å | 1.02Å | |
N1 | HN12 | sing | 0.97Å | 1.02Å | |
N2 | C2 | sing | 1.40Å | 1.44Å | |
N2 | HN21 | sing | 0.97Å | 1.02Å | |
N2 | HN22 | sing | 0.97Å | 1.02Å | |
C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
C1 | C6 | sing | 1.39Å | 1.34Å | Aromatic |
C2 | C3 | sing | 1.39Å | 1.33Å | Aromatic |
C3 | C4 | doub | 1.38Å | 1.36Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.10Å | |
C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
C4 | C7 | sing | 1.51Å | 1.50Å | |
C5 | C6 | doub | 1.38Å | 1.36Å | Aromatic |
C5 | C8 | sing | 1.51Å | 1.50Å | |
C6 | H6 | sing | 1.08Å | 1.10Å | |
C7 | H71 | sing | 1.09Å | 1.11Å | |
C7 | H72 | sing | 1.09Å | 1.12Å | |
C7 | H73 | sing | 1.09Å | 1.12Å | |
C8 | H81 | sing | 1.09Å | 1.12Å | |
C8 | H82 | sing | 1.09Å | 1.11Å | |
C8 | H83 | sing | 1.09Å | 1.12Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | N1 | HN11 | 108.7° | 120.0° |
C1 | N1 | HN12 | 119.3° | 120.0° |
N1 | C1 | C2 | 119.3° | 120.1° |
N1 | C1 | C6 | 120.2° | 120.1° |
HN11 | N1 | HN12 | 108.7° | 119.9° |
C2 | N2 | HN21 | 108.4° | 120.0° |
C2 | N2 | HN22 | 120.0° | 120.0° |
N2 | C2 | C1 | 120.0° | 120.1° |
N2 | C2 | C3 | 119.5° | 120.1° |
HN21 | N2 | HN22 | 108.4° | 119.9° |
C2 | C1 | C6 | 120.5° | 119.8° |
C1 | C2 | C3 | 120.5° | 119.8° |
C1 | C6 | C5 | 119.4° | 120.0° |
C1 | C6 | H6 | 119.3° | 120.0° |
C2 | C3 | C4 | 119.8° | 120.0° |
C2 | C3 | H3 | 119.0° | 120.0° |
C4 | C3 | H3 | 121.1° | 119.9° |
C3 | C4 | C5 | 120.0° | 120.2° |
C3 | C4 | C7 | 120.3° | 119.9° |
C5 | C4 | C7 | 119.7° | 119.9° |
C4 | C5 | C6 | 119.9° | 120.2° |
C4 | C5 | C8 | 119.0° | 119.9° |
C4 | C7 | H71 | 108.3° | 109.4° |
C4 | C7 | H72 | 120.4° | 109.5° |
C4 | C7 | H73 | 108.3° | 109.4° |
C6 | C5 | C8 | 121.1° | 119.9° |
C5 | C6 | H6 | 121.3° | 119.9° |
C5 | C8 | H81 | 108.8° | 109.4° |
C5 | C8 | H82 | 119.0° | 109.5° |
C5 | C8 | H83 | 108.8° | 109.5° |
H71 | C7 | H72 | 108.3° | 109.4° |
H71 | C7 | H73 | 101.6° | 109.5° |
H72 | C7 | H73 | 108.3° | 109.6° |
H81 | C8 | H82 | 108.8° | 109.4° |
H81 | C8 | H83 | 101.2° | 109.4° |
H82 | C8 | H83 | 108.8° | 109.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C1 | N1 | HN11 | HN12 | 131.3° | 179.9° |
N1 | C1 | C2 | N2 | 0.8° | 0.0° |
N1 | C1 | C2 | C6 | 179.6° | 180.0° |
N1 | C1 | C2 | C3 | 179.1° | 180.0° |
N1 | C1 | C6 | C5 | 179.5° | 179.7° |
N1 | C1 | C6 | H6 | 0.6° | 0.1° |
HN11 | N1 | C1 | C2 | 54.7° | 180.0° |
HN11 | N1 | C1 | C6 | 124.9° | 0.1° |
HN12 | N1 | C1 | C2 | 180.0° | 0.1° |
HN12 | N1 | C1 | C6 | 0.4° | 180.0° |
C2 | N2 | HN21 | HN22 | 131.9° | 180.0° |
N2 | C2 | C1 | C3 | 179.9° | 180.0° |
N2 | C2 | C1 | C6 | 179.5° | 180.0° |
N2 | C2 | C3 | C4 | 179.5° | 180.0° |
N2 | C2 | C3 | H3 | 0.5° | 0.0° |
HN21 | N2 | C2 | C1 | 54.7° | 180.0° |
HN21 | N2 | C2 | C3 | 125.4° | 0.0° |
HN22 | N2 | C2 | C1 | 180.0° | 0.0° |
HN22 | N2 | C2 | C3 | 0.1° | 180.0° |
C1 | C2 | C3 | C4 | 0.6° | 0.0° |
C1 | C2 | C3 | H3 | 179.4° | 180.0° |
C2 | C1 | C6 | C5 | 0.2° | 0.2° |
C2 | C1 | C6 | H6 | 179.8° | 180.0° |
C6 | C1 | C2 | C3 | 0.5° | 0.0° |
C1 | C6 | C5 | C4 | 0.1° | 0.5° |
C1 | C6 | C5 | H6 | 180.0° | 179.8° |
C1 | C6 | C5 | C8 | 180.0° | 180.0° |
C2 | C3 | C4 | H3 | 180.0° | 180.0° |
C2 | C3 | C4 | C5 | 0.3° | 0.2° |
C2 | C3 | C4 | C7 | 179.1° | 180.0° |
C3 | C4 | C5 | C7 | 179.4° | 179.8° |
C3 | C4 | C5 | C6 | 0.1° | 0.5° |
C3 | C4 | C5 | C8 | 179.9° | 180.0° |
C3 | C4 | C7 | H71 | 54.8° | 90.0° |
C3 | C4 | C7 | H72 | 180.0° | 150.1° |
C3 | C4 | C7 | H73 | 54.7° | 30.0° |
H3 | C3 | C4 | C5 | 179.7° | 179.8° |
H3 | C3 | C4 | C7 | 0.9° | 0.0° |
C4 | C5 | C6 | C8 | 179.8° | 179.5° |
C4 | C5 | C6 | H6 | 179.9° | 179.7° |
C5 | C4 | C7 | H71 | 124.6° | 90.3° |
C5 | C4 | C7 | H72 | 0.6° | 29.7° |
C5 | C4 | C7 | H73 | 125.9° | 149.8° |
C4 | C5 | C8 | H81 | 54.7° | 90.5° |
C4 | C5 | C8 | H82 | 180.0° | 29.4° |
C4 | C5 | C8 | H83 | 54.7° | 149.6° |
C7 | C4 | C5 | C6 | 179.5° | 179.8° |
C7 | C4 | C5 | C8 | 0.7° | 0.3° |
C4 | C7 | H71 | H72 | 132.1° | 120.0° |
C4 | C7 | H71 | H73 | 114.0° | 119.9° |
C4 | C7 | H72 | H73 | 125.3° | 120.0° |
C6 | C5 | C8 | H81 | 125.4° | 90.0° |
C6 | C5 | C8 | H82 | 0.2° | 150.1° |
C6 | C5 | C8 | H83 | 125.1° | 29.9° |
C8 | C5 | C6 | H6 | 0.1° | 0.3° |
C5 | C8 | H81 | H82 | 131.0° | 119.9° |
C5 | C8 | H81 | H83 | 114.5° | 120.0° |
C5 | C8 | H82 | H83 | 125.3° | 120.1° |
H71 | C7 | H72 | H73 | 109.5° | 120.0° |
H81 | C8 | H82 | H83 | 109.5° | 120.0° |