S0W
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C2 | sing | 1.34Å | 1.25Å | |
C2 | O3 | doub | 1.21Å | 1.25Å | |
C2 | C4 | sing | 1.51Å | 1.52Å | |
C4 | C5 | sing | 1.53Å | 1.51Å | |
C5 | C6 | sing | 1.51Å | 1.51Å | |
C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
C6 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
C8 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
C9 | CL1 | sing | 1.74Å | 1.74Å | |
C9 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
O1 | H1 | sing | 0.97Å | 0.95Å | |
C4 | H41C | sing | 1.09Å | 1.10Å | |
C4 | H42C | sing | 1.09Å | 1.10Å | |
C5 | H51C | sing | 1.09Å | 1.10Å | |
C5 | H52C | sing | 1.09Å | 1.10Å | |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C11 | H11 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C2 | O3 | 125.1° | 120.0° |
O1 | C2 | C4 | 117.7° | 120.0° |
C2 | O1 | H1 | 109.5° | 117.0° |
O3 | C2 | C4 | 117.2° | 120.0° |
C2 | C4 | C5 | 113.0° | 109.5° |
C2 | C4 | H41C | 108.6° | 109.5° |
C2 | C4 | H42C | 108.6° | 109.5° |
C4 | C5 | C6 | 113.3° | 109.5° |
C5 | C4 | H41C | 108.6° | 109.4° |
C5 | C4 | H42C | 108.6° | 109.4° |
C4 | C5 | H51C | 108.5° | 109.5° |
C4 | C5 | H52C | 108.5° | 109.5° |
C5 | C6 | C7 | 120.3° | 120.0° |
C5 | C6 | C12 | 120.8° | 120.0° |
C6 | C5 | H51C | 108.5° | 109.5° |
C6 | C5 | H52C | 108.5° | 109.4° |
C7 | C6 | C12 | 118.9° | 120.0° |
C6 | C7 | C8 | 120.6° | 120.0° |
C6 | C7 | H7 | 119.7° | 120.0° |
C6 | C12 | C11 | 120.5° | 120.1° |
C6 | C12 | H12 | 119.7° | 120.0° |
C7 | C8 | C9 | 119.6° | 120.0° |
C8 | C7 | H7 | 119.7° | 120.0° |
C7 | C8 | H8 | 120.2° | 120.0° |
C8 | C9 | CL1 | 119.5° | 120.0° |
C8 | C9 | C11 | 121.0° | 120.0° |
C9 | C8 | H8 | 120.2° | 120.0° |
CL1 | C9 | C11 | 119.5° | 120.0° |
C9 | C11 | C12 | 119.4° | 119.9° |
C9 | C11 | H11 | 120.3° | 120.0° |
C11 | C12 | H12 | 119.7° | 119.9° |
C12 | C11 | H11 | 120.3° | 120.1° |
H41C | C4 | H42C | 109.5° | 109.4° |
H51C | C5 | H52C | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C2 | O3 | C4 | 180.0° | 179.9° |
O1 | C2 | C4 | C5 | 95.7° | 180.0° |
O1 | C2 | C4 | H41C | 143.7° | 60.1° |
O1 | C2 | C4 | H42C | 24.8° | 59.9° |
O3 | C2 | C4 | C5 | 84.3° | 0.0° |
O3 | C2 | O1 | H1 | 0.0° | 0.1° |
O3 | C2 | C4 | H41C | 36.2° | 120.0° |
O3 | C2 | C4 | H42C | 155.2° | 120.0° |
C2 | C4 | C5 | H41C | 120.5° | 120.0° |
C2 | C4 | C5 | H42C | 120.5° | 120.1° |
C2 | C4 | C5 | C6 | 179.5° | 180.0° |
C4 | C2 | O1 | H1 | 180.0° | 180.0° |
C2 | C4 | H41C | H42C | 118.4° | 120.1° |
C2 | C4 | C5 | H51C | 59.9° | 60.0° |
C2 | C4 | C5 | H52C | 58.9° | 60.0° |
C4 | C5 | C6 | H51C | 120.6° | 120.1° |
C4 | C5 | C6 | H52C | 120.6° | 120.0° |
C4 | C5 | C6 | C7 | 71.2° | 90.0° |
C4 | C5 | C6 | C12 | 108.8° | 90.3° |
C5 | C4 | H41C | H42C | 118.4° | 119.9° |
C4 | C5 | H51C | H52C | 118.2° | 120.0° |
C5 | C6 | C7 | C12 | 180.0° | 179.7° |
C5 | C6 | C7 | C8 | 180.0° | 180.0° |
C5 | C6 | C12 | C11 | 179.9° | 179.7° |
C6 | C5 | C4 | H41C | 59.0° | 59.9° |
C6 | C5 | C4 | H42C | 60.0° | 60.0° |
C6 | C5 | H51C | H52C | 118.2° | 119.9° |
C5 | C6 | C7 | H7 | 0.0° | 0.0° |
C5 | C6 | C12 | H12 | 0.1° | 0.1° |
C6 | C7 | C8 | H7 | 180.0° | 180.0° |
C6 | C7 | C8 | C9 | 0.0° | 0.0° |
C7 | C6 | C12 | C11 | 0.1° | 0.6° |
C7 | C6 | C5 | H51C | 168.2° | 30.1° |
C7 | C6 | C5 | H52C | 49.4° | 150.0° |
C7 | C6 | C12 | H12 | 179.9° | 179.8° |
C6 | C7 | C8 | H8 | 180.0° | 179.9° |
C12 | C6 | C7 | C8 | 0.0° | 0.3° |
C6 | C12 | C11 | C9 | 0.1° | 0.6° |
C6 | C12 | C11 | H12 | 180.0° | 179.7° |
C12 | C6 | C5 | H51C | 11.8° | 149.6° |
C12 | C6 | C5 | H52C | 130.6° | 29.7° |
C12 | C6 | C7 | H7 | 180.0° | 179.7° |
C6 | C12 | C11 | H11 | 179.9° | 179.7° |
C7 | C8 | C9 | H8 | 180.0° | 180.0° |
C7 | C8 | C9 | CL1 | 180.0° | 180.0° |
C7 | C8 | C9 | C11 | 0.1° | 0.0° |
C8 | C9 | CL1 | C11 | 179.9° | 180.0° |
C8 | C9 | C11 | C12 | 0.1° | 0.3° |
C9 | C8 | C7 | H7 | 180.0° | 180.0° |
C8 | C9 | C11 | H11 | 179.9° | 180.0° |
CL1 | C9 | C11 | C12 | 180.0° | 179.7° |
CL1 | C9 | C8 | H8 | 0.0° | 0.1° |
CL1 | C9 | C11 | H11 | 0.0° | 0.0° |
C9 | C11 | C12 | H11 | 180.0° | 179.7° |
C9 | C11 | C12 | H12 | 179.9° | 179.8° |
C11 | C9 | C8 | H8 | 179.9° | 179.9° |
H41C | C4 | C5 | H51C | 179.5° | 180.0° |
H41C | C4 | C5 | H52C | 61.6° | 60.1° |
H42C | C4 | C5 | H51C | 60.6° | 60.1° |
H42C | C4 | C5 | H52C | 179.4° | 180.0° |
H7 | C7 | C8 | H8 | 0.0° | 0.0° |
H12 | C12 | C11 | H11 | 0.2° | 0.1° |