5MB
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N3 | C2 | sing | 1.36Å | 1.34Å | Aromatic |
N3 | C3A | sing | 1.38Å | 1.39Å | Aromatic |
N3 | HN31 | sing | 0.97Å | 1.02Å | |
N1 | C2 | doub | 1.30Å | 1.35Å | Aromatic |
N1 | C7A | sing | 1.36Å | 1.40Å | Aromatic |
C2 | H21 | sing | 1.08Å | 1.10Å | |
C7A | C3A | doub | 1.41Å | 1.37Å | Aromatic |
C7A | C7 | sing | 1.40Å | 1.42Å | Aromatic |
C3A | C4 | sing | 1.39Å | 1.39Å | Aromatic |
C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
C4 | H41 | sing | 1.08Å | 1.10Å | |
C5 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
C5 | C8 | sing | 1.51Å | 1.52Å | |
C6 | C7 | doub | 1.37Å | 1.38Å | Aromatic |
C6 | H61 | sing | 1.08Å | 1.10Å | |
C7 | H71 | sing | 1.08Å | 1.10Å | |
C8 | H81 | sing | 1.09Å | 1.12Å | |
C8 | H82 | sing | 1.09Å | 1.12Å | |
C8 | H83 | sing | 1.09Å | 1.11Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | N3 | C3A | 106.4° | 107.3° |
C2 | N3 | HN31 | 125.3° | 126.4° |
N3 | C2 | N1 | 112.4° | 110.1° |
N3 | C2 | H21 | 123.5° | 124.9° |
C3A | N3 | HN31 | 128.3° | 126.3° |
N3 | C3A | C7A | 107.8° | 106.0° |
N3 | C3A | C4 | 132.6° | 134.2° |
C2 | N1 | C7A | 105.3° | 109.7° |
N1 | C2 | H21 | 124.1° | 124.9° |
N1 | C7A | C3A | 108.0° | 106.9° |
N1 | C7A | C7 | 131.3° | 133.6° |
C3A | C7A | C7 | 120.6° | 119.5° |
C7A | C3A | C4 | 119.6° | 119.8° |
C7A | C7 | C6 | 120.0° | 119.9° |
C7A | C7 | H71 | 121.4° | 120.0° |
C3A | C4 | C5 | 120.4° | 119.7° |
C3A | C4 | H41 | 120.0° | 120.1° |
C5 | C4 | H41 | 119.6° | 120.2° |
C4 | C5 | C6 | 120.6° | 120.4° |
C4 | C5 | C8 | 118.5° | 119.8° |
C6 | C5 | C8 | 121.0° | 119.8° |
C5 | C6 | C7 | 118.8° | 120.7° |
C5 | C6 | H61 | 121.9° | 119.7° |
C5 | C8 | H81 | 118.4° | 109.5° |
C5 | C8 | H82 | 108.9° | 109.5° |
C5 | C8 | H83 | 108.9° | 109.5° |
C7 | C6 | H61 | 119.3° | 119.7° |
C6 | C7 | H71 | 118.6° | 120.1° |
H81 | C8 | H82 | 109.0° | 109.5° |
H81 | C8 | H83 | 109.0° | 109.3° |
H82 | C8 | H83 | 101.2° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | N3 | C3A | HN31 | 180.0° | 180.0° |
N3 | C2 | N1 | H21 | 180.0° | 180.0° |
N3 | C2 | N1 | C7A | 0.6° | 0.0° |
C2 | N3 | C3A | C7A | 0.6° | 0.0° |
C2 | N3 | C3A | C4 | 178.7° | 179.7° |
C3A | N3 | C2 | N1 | 0.8° | 0.0° |
N3 | C3A | C7A | N1 | 0.3° | 0.0° |
C3A | N3 | C2 | H21 | 179.2° | 180.0° |
N3 | C3A | C7A | C4 | 179.4° | 179.7° |
N3 | C3A | C7A | C7 | 178.2° | 180.0° |
N3 | C3A | C4 | C5 | 179.7° | 179.8° |
N3 | C3A | C4 | H41 | 0.2° | 0.0° |
HN31 | N3 | C2 | N1 | 179.2° | 179.9° |
HN31 | N3 | C2 | H21 | 0.8° | 0.0° |
HN31 | N3 | C3A | C7A | 179.4° | 180.0° |
HN31 | N3 | C3A | C4 | 1.3° | 0.4° |
C2 | N1 | C7A | C3A | 0.2° | 0.0° |
C2 | N1 | C7A | C7 | 177.5° | 180.0° |
C7A | N1 | C2 | H21 | 179.4° | 180.0° |
N1 | C7A | C3A | C7 | 178.0° | 180.0° |
N1 | C7A | C3A | C4 | 179.2° | 179.8° |
N1 | C7A | C7 | C6 | 179.5° | 180.0° |
N1 | C7A | C7 | H71 | 0.5° | 0.1° |
C7A | C3A | C4 | C5 | 1.1° | 0.5° |
C7A | C3A | C4 | H41 | 179.0° | 179.6° |
C3A | C7A | C7 | C6 | 3.1° | 0.0° |
C3A | C7A | C7 | H71 | 177.0° | 180.0° |
C7 | C7A | C3A | C4 | 1.2° | 0.3° |
C7A | C7 | C6 | C5 | 2.7° | 0.0° |
C7A | C7 | C6 | H71 | 180.0° | 179.9° |
C7A | C7 | C6 | H61 | 177.3° | 180.0° |
C3A | C4 | C5 | H41 | 180.0° | 179.8° |
C3A | C4 | C5 | C6 | 1.4° | 0.5° |
C3A | C4 | C5 | C8 | 178.3° | 179.8° |
C4 | C5 | C6 | C8 | 179.7° | 179.7° |
C4 | C5 | C6 | C7 | 0.5° | 0.3° |
C4 | C5 | C6 | H61 | 179.5° | 179.8° |
C4 | C5 | C8 | H81 | 180.0° | 90.3° |
C4 | C5 | C8 | H82 | 54.8° | 29.7° |
C4 | C5 | C8 | H83 | 54.7° | 149.8° |
H41 | C4 | C5 | C6 | 178.6° | 179.6° |
H41 | C4 | C5 | C8 | 1.6° | 0.1° |
C5 | C6 | C7 | H61 | 180.0° | 180.0° |
C5 | C6 | C7 | H71 | 177.3° | 180.0° |
C6 | C5 | C8 | H81 | 0.2° | 90.0° |
C6 | C5 | C8 | H82 | 125.0° | 150.0° |
C6 | C5 | C8 | H83 | 125.5° | 29.9° |
C8 | C5 | C6 | C7 | 179.8° | 180.0° |
C8 | C5 | C6 | H61 | 0.2° | 0.0° |
C5 | C8 | H81 | H82 | 125.2° | 120.1° |
C5 | C8 | H81 | H83 | 125.2° | 120.0° |
C5 | C8 | H82 | H83 | 114.7° | 120.1° |
H61 | C6 | C7 | H71 | 2.7° | 0.1° |
H81 | C8 | H82 | H83 | 114.8° | 119.8° |