1HN
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C8A | C1 | doub | 1.41Å | 1.48Å | Aromatic |
C1 | C2 | sing | 1.39Å | 1.48Å | Aromatic |
C1 | O1 | sing | 1.35Å | 1.37Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
C3 | C2 | doub | 1.41Å | 1.40Å | Aromatic |
C2 | C9 | sing | 1.47Å | 1.49Å | |
C9 | O2 | doub | 1.22Å | 1.27Å | |
C4 | C3 | sing | 1.36Å | 1.39Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C9 | O3 | sing | 1.35Å | 1.27Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
C4A | C4 | doub | 1.41Å | 1.39Å | Aromatic |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C6 | C5 | doub | 1.36Å | 1.41Å | Aromatic |
C5 | C4A | sing | 1.40Å | 1.40Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C7 | C8 | doub | 1.36Å | 1.40Å | Aromatic |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C8 | C8A | sing | 1.40Å | 1.40Å | Aromatic |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C4A | C8A | sing | 1.42Å | 1.50Å | Aromatic |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C8A | C1 | C2 | 115.8° | 119.3° |
C8A | C1 | O1 | 123.2° | 120.3° |
C1 | C8A | C8 | 121.5° | 121.2° |
C1 | C8A | C4A | 118.5° | 119.4° |
C2 | C1 | O1 | 121.0° | 120.4° |
C1 | C2 | C3 | 122.0° | 120.4° |
C1 | C2 | C9 | 118.0° | 119.8° |
C1 | O1 | HO1 | 109.5° | 114.0° |
C3 | C2 | C9 | 120.0° | 119.8° |
C2 | C3 | C4 | 122.6° | 120.9° |
C2 | C3 | H3 | 118.7° | 119.5° |
C2 | C9 | O2 | 116.3° | 120.0° |
C2 | C9 | O3 | 118.1° | 120.0° |
O2 | C9 | O3 | 125.6° | 120.1° |
C4 | C3 | H3 | 118.7° | 119.5° |
C3 | C4 | C4A | 119.9° | 120.2° |
C3 | C4 | H4 | 120.0° | 119.9° |
C9 | O3 | HO3 | 109.5° | 116.9° |
C4A | C4 | H4 | 120.1° | 119.9° |
C4 | C4A | C5 | 120.3° | 121.0° |
C4 | C4A | C8A | 121.1° | 119.7° |
C6 | C5 | C4A | 119.4° | 119.7° |
C6 | C5 | H5 | 120.3° | 120.1° |
C5 | C6 | C7 | 121.6° | 121.0° |
C5 | C6 | H6 | 119.2° | 119.5° |
C4A | C5 | H5 | 120.3° | 120.2° |
C5 | C4A | C8A | 118.6° | 119.3° |
C7 | C6 | H6 | 119.2° | 119.5° |
C6 | C7 | C8 | 121.4° | 120.9° |
C6 | C7 | H7 | 119.3° | 119.5° |
C8 | C7 | H7 | 119.3° | 119.6° |
C7 | C8 | C8A | 119.1° | 119.7° |
C7 | C8 | H8 | 120.5° | 120.2° |
C8A | C8 | H8 | 120.5° | 120.1° |
C8 | C8A | C4A | 119.9° | 119.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C8A | C1 | C2 | O1 | 179.3° | 179.7° |
C8A | C1 | O1 | HO1 | 180.0° | 90.3° |
C8A | C1 | C2 | C3 | 0.1° | 0.3° |
C8A | C1 | C2 | C9 | 179.9° | 179.8° |
C1 | C8A | C4A | C4 | 1.2° | 0.5° |
C1 | C8A | C4A | C5 | 178.7° | 179.7° |
C1 | C8A | C8 | C7 | 179.2° | 179.1° |
C1 | C8A | C8 | C4A | 179.1° | 179.8° |
C1 | C8A | C8 | H8 | 0.8° | 0.1° |
C2 | C1 | O1 | HO1 | 0.8° | 90.0° |
C1 | C2 | C3 | C9 | 179.8° | 179.9° |
C1 | C2 | C9 | O2 | 178.5° | 0.0° |
C1 | C2 | C3 | C4 | 0.0° | 0.0° |
C1 | C2 | C3 | H3 | 179.9° | 179.9° |
C1 | C2 | C9 | O3 | 2.0° | 179.9° |
C2 | C1 | C8A | C8 | 179.7° | 179.7° |
C2 | C1 | C8A | C4A | 0.6° | 0.6° |
O1 | C1 | C2 | C3 | 179.3° | 180.0° |
O1 | C1 | C2 | C9 | 0.8° | 0.1° |
O1 | C1 | C8A | C8 | 1.0° | 0.0° |
O1 | C1 | C8A | C4A | 179.9° | 179.7° |
C3 | C2 | C9 | O2 | 1.6° | 180.0° |
C2 | C3 | C4 | H3 | 180.0° | 179.9° |
C3 | C2 | C9 | O3 | 177.8° | 0.0° |
C2 | C3 | C4 | C4A | 0.5° | 0.0° |
C2 | C3 | C4 | H4 | 179.5° | 179.9° |
C2 | C9 | O2 | O3 | 179.4° | 180.0° |
C9 | C2 | C3 | C4 | 179.8° | 179.9° |
C9 | C2 | C3 | H3 | 0.2° | 0.0° |
C2 | C9 | O3 | HO3 | 179.4° | 180.0° |
O2 | C9 | O3 | HO3 | 0.0° | 0.1° |
C3 | C4 | C4A | H4 | 180.0° | 179.9° |
C3 | C4 | C4A | C5 | 178.8° | 180.0° |
C3 | C4 | C4A | C8A | 1.1° | 0.3° |
H3 | C3 | C4 | C4A | 179.5° | 179.9° |
H3 | C3 | C4 | H4 | 0.4° | 0.0° |
C4 | C4A | C5 | C6 | 178.8° | 180.0° |
C4 | C4A | C5 | C8A | 179.9° | 179.7° |
C4 | C4A | C5 | H5 | 1.2° | 0.0° |
C4 | C4A | C8A | C8 | 179.7° | 179.7° |
H4 | C4 | C4A | C5 | 1.2° | 0.1° |
H4 | C4 | C4A | C8A | 178.9° | 179.8° |
C6 | C5 | C4A | H5 | 180.0° | 180.0° |
C5 | C6 | C7 | H6 | 180.0° | 180.0° |
C5 | C6 | C7 | C8 | 1.4° | 0.6° |
C5 | C6 | C7 | H7 | 178.7° | 180.0° |
C6 | C5 | C4A | C8A | 1.3° | 0.3° |
C4A | C5 | C6 | C7 | 1.8° | 0.0° |
C4A | C5 | C6 | H6 | 178.2° | 180.0° |
C5 | C4A | C8A | C8 | 0.4° | 0.1° |
H5 | C5 | C6 | C7 | 178.2° | 180.0° |
H5 | C5 | C6 | H6 | 1.8° | 0.0° |
H5 | C5 | C4A | C8A | 178.7° | 179.7° |
C6 | C7 | C8 | H7 | 180.0° | 179.4° |
C6 | C7 | C8 | C8A | 0.4° | 1.0° |
C6 | C7 | C8 | H8 | 179.6° | 179.9° |
H6 | C6 | C7 | C8 | 178.7° | 179.4° |
H6 | C6 | C7 | H7 | 1.3° | 0.0° |
C7 | C8 | C8A | H8 | 180.0° | 179.0° |
C7 | C8 | C8A | C4A | 0.1° | 0.7° |
H7 | C7 | C8 | C8A | 179.6° | 179.7° |
H7 | C7 | C8 | H8 | 0.4° | 0.7° |
H8 | C8 | C8A | C4A | 179.9° | 179.7° |