A1H0L
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C1 | doub | 1.21Å | 1.24Å | |
O2 | C1 | sing | 1.34Å | 1.24Å | |
C1 | C2 | sing | 1.51Å | 1.52Å | |
C4 | C3 | doub | 1.32Å | 1.35Å | Aromatic |
C4 | S1 | sing | 1.75Å | 1.73Å | Aromatic |
C2 | C3 | sing | 1.51Å | 1.49Å | |
C3 | C6 | sing | 1.45Å | 1.49Å | Aromatic |
S1 | C5 | sing | 1.76Å | 1.73Å | Aromatic |
C6 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
C6 | C7 | sing | 1.41Å | 1.39Å | Aromatic |
C5 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
C7 | C8 | doub | 1.36Å | 1.39Å | Aromatic |
C10 | C9 | doub | 1.37Å | 1.38Å | Aromatic |
C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
C10 | H1 | sing | 1.08Å | 1.08Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C2 | H3 | sing | 1.09Å | 1.10Å | |
C4 | H5 | sing | 1.08Å | 1.08Å | |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C9 | H9 | sing | 1.08Å | 1.08Å | |
O2 | H10 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | O2 | 126.4° | 120.0° |
O1 | C1 | C2 | 117.4° | 120.0° |
O2 | C1 | C2 | 116.2° | 119.9° |
C1 | O2 | H10 | 109.5° | 117.0° |
C1 | C2 | C3 | 117.9° | 109.4° |
C1 | C2 | H2 | 107.3° | 109.5° |
C1 | C2 | H3 | 107.3° | 109.5° |
C3 | C4 | S1 | 113.3° | 111.4° |
C4 | C3 | C2 | 126.4° | 122.6° |
C4 | C3 | C6 | 109.9° | 114.9° |
C3 | C4 | H5 | 123.3° | 124.3° |
C4 | S1 | C5 | 92.3° | 92.2° |
S1 | C4 | H5 | 123.3° | 124.3° |
C2 | C3 | C6 | 123.8° | 122.6° |
C3 | C2 | H2 | 107.3° | 109.4° |
C3 | C2 | H3 | 107.4° | 109.5° |
C3 | C6 | C5 | 113.0° | 111.9° |
C3 | C6 | C7 | 127.5° | 129.3° |
S1 | C5 | C6 | 109.9° | 109.7° |
S1 | C5 | C10 | 128.4° | 130.5° |
C5 | C6 | C7 | 119.5° | 118.8° |
C6 | C5 | C10 | 121.7° | 119.8° |
C6 | C7 | C8 | 118.9° | 120.5° |
C6 | C7 | H7 | 120.6° | 119.8° |
C5 | C10 | C9 | 118.1° | 120.1° |
C5 | C10 | H1 | 121.0° | 119.9° |
C7 | C8 | C9 | 121.1° | 120.5° |
C8 | C7 | H7 | 120.5° | 119.7° |
C7 | C8 | H8 | 119.5° | 119.7° |
C10 | C9 | C8 | 120.8° | 120.2° |
C9 | C10 | H1 | 121.0° | 119.9° |
C10 | C9 | H9 | 119.6° | 119.9° |
C9 | C8 | H8 | 119.5° | 119.8° |
C8 | C9 | H9 | 119.6° | 119.9° |
H2 | C2 | H3 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | O2 | C2 | 179.7° | 179.6° |
O1 | C1 | C2 | C3 | 8.7° | 0.1° |
O1 | C1 | C2 | H2 | 129.8° | 120.0° |
O1 | C1 | C2 | H3 | 112.6° | 119.9° |
O1 | C1 | O2 | H10 | 0.0° | 0.3° |
O2 | C1 | C2 | C3 | 171.1° | 179.7° |
O2 | C1 | C2 | H2 | 49.9° | 60.4° |
O2 | C1 | C2 | H3 | 67.7° | 59.7° |
C1 | C2 | C3 | C4 | 42.0° | 95.0° |
C1 | C2 | C3 | H2 | 121.2° | 119.9° |
C1 | C2 | C3 | H3 | 121.2° | 120.1° |
C1 | C2 | C3 | C6 | 137.4° | 84.9° |
C1 | C2 | H2 | H3 | 116.2° | 120.1° |
C2 | C1 | O2 | H10 | 179.8° | 180.0° |
C3 | C4 | S1 | H5 | 180.0° | 180.0° |
C4 | C3 | C2 | C6 | 179.5° | 179.9° |
C3 | C4 | S1 | C5 | 11.8° | 0.0° |
C4 | C3 | C6 | C5 | 8.5° | 0.0° |
C4 | C3 | C6 | C7 | 171.7° | 180.0° |
C4 | C3 | C2 | H2 | 79.1° | 145.1° |
C4 | C3 | C2 | H3 | 163.2° | 25.1° |
S1 | C4 | C3 | C2 | 167.2° | 180.0° |
S1 | C4 | C3 | C6 | 13.3° | 0.0° |
C4 | S1 | C5 | C6 | 6.2° | 0.0° |
C4 | S1 | C5 | C10 | 173.9° | 180.0° |
C2 | C3 | C6 | C5 | 171.9° | 180.0° |
C2 | C3 | C6 | C7 | 7.9° | 0.0° |
C3 | C2 | H2 | H3 | 116.2° | 120.0° |
C2 | C3 | C4 | H5 | 12.8° | 0.1° |
C3 | C6 | C5 | S1 | 0.0° | 0.0° |
C3 | C6 | C5 | C7 | 179.8° | 180.0° |
C3 | C6 | C5 | C10 | 179.9° | 180.0° |
C3 | C6 | C7 | C8 | 180.0° | 180.0° |
C6 | C3 | C2 | H2 | 101.4° | 35.0° |
C6 | C3 | C2 | H3 | 16.2° | 155.0° |
C6 | C3 | C4 | H5 | 166.7° | 180.0° |
C3 | C6 | C7 | H7 | 0.0° | 0.0° |
S1 | C5 | C6 | C10 | 179.9° | 180.0° |
S1 | C5 | C6 | C7 | 179.8° | 180.0° |
S1 | C5 | C10 | C9 | 179.9° | 180.0° |
S1 | C5 | C10 | H1 | 0.0° | 0.3° |
C5 | S1 | C4 | H5 | 168.3° | 180.0° |
C5 | C6 | C7 | C8 | 0.3° | 0.0° |
C6 | C5 | C10 | C9 | 0.2° | 0.0° |
C6 | C5 | C10 | H1 | 179.9° | 179.7° |
C5 | C6 | C7 | H7 | 179.7° | 180.0° |
C7 | C6 | C5 | C10 | 0.1° | 0.0° |
C6 | C7 | C8 | H7 | 180.0° | 180.0° |
C6 | C7 | C8 | C9 | 0.2° | 0.0° |
C6 | C7 | C8 | H8 | 179.8° | 180.0° |
C5 | C10 | C9 | H1 | 180.0° | 179.6° |
C5 | C10 | C9 | C8 | 0.3° | 0.0° |
C5 | C10 | C9 | H9 | 179.8° | 179.7° |
C7 | C8 | C9 | C10 | 0.1° | 0.0° |
C7 | C8 | C9 | H8 | 180.0° | 180.0° |
C7 | C8 | C9 | H9 | 179.9° | 179.8° |
C10 | C9 | C8 | H9 | 180.0° | 179.8° |
C10 | C9 | C8 | H8 | 179.9° | 180.0° |
C8 | C9 | C10 | H1 | 179.8° | 179.7° |
C9 | C8 | C7 | H7 | 179.8° | 180.0° |
H1 | C10 | C9 | H9 | 0.2° | 0.1° |
H7 | C7 | C8 | H8 | 0.2° | 0.0° |
H8 | C8 | C9 | H9 | 0.1° | 0.3° |