COU
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.41Å | 1.45Å | Aromatic |
C1 | O1 | doub | 1.22Å | 1.22Å | |
C1 | O2 | sing | 1.34Å | 1.40Å | Aromatic |
C2 | C3 | doub | 1.36Å | 1.36Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.10Å | |
C3 | C4 | sing | 1.47Å | 1.47Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.10Å | |
C4 | C5 | doub | 1.40Å | 1.43Å | Aromatic |
C4 | C9 | sing | 1.41Å | 1.42Å | Aromatic |
C5 | C6 | sing | 1.37Å | 1.40Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.10Å | |
C6 | C7 | doub | 1.39Å | 1.43Å | Aromatic |
C6 | H6 | sing | 1.08Å | 1.10Å | |
C7 | C8 | sing | 1.38Å | 1.42Å | Aromatic |
C7 | H7 | sing | 1.08Å | 1.10Å | |
C8 | C9 | doub | 1.39Å | 1.42Å | Aromatic |
C8 | H8 | sing | 1.08Å | 1.10Å | |
C9 | O2 | sing | 1.35Å | 1.42Å | Aromatic |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | O1 | 125.5° | 119.2° |
C2 | C1 | O2 | 117.2° | 121.7° |
C1 | C2 | C3 | 121.9° | 119.8° |
C1 | C2 | H2 | 122.6° | 120.0° |
O1 | C1 | O2 | 117.3° | 119.1° |
C1 | O2 | C9 | 121.9° | 121.5° |
C3 | C2 | H2 | 115.6° | 120.1° |
C2 | C3 | C4 | 121.6° | 118.1° |
C2 | C3 | H3 | 115.0° | 120.9° |
C4 | C3 | H3 | 123.3° | 120.9° |
C3 | C4 | C5 | 124.9° | 121.0° |
C3 | C4 | C9 | 116.6° | 119.1° |
C5 | C4 | C9 | 118.5° | 119.9° |
C4 | C5 | C6 | 121.2° | 119.7° |
C4 | C5 | H5 | 120.3° | 120.1° |
C4 | C9 | C8 | 121.2° | 119.4° |
C4 | C9 | O2 | 120.8° | 119.8° |
C6 | C5 | H5 | 118.5° | 120.2° |
C5 | C6 | C7 | 119.7° | 120.5° |
C5 | C6 | H6 | 119.0° | 119.7° |
C7 | C6 | H6 | 121.3° | 119.8° |
C6 | C7 | C8 | 120.1° | 120.7° |
C6 | C7 | H7 | 120.5° | 119.6° |
C8 | C7 | H7 | 119.4° | 119.7° |
C7 | C8 | C9 | 119.3° | 119.8° |
C7 | C8 | H8 | 120.3° | 120.1° |
C9 | C8 | H8 | 120.5° | 120.1° |
C8 | C9 | O2 | 118.1° | 120.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O1 | O2 | 179.9° | 179.8° |
C1 | C2 | C3 | H2 | 180.0° | 179.5° |
C1 | C2 | C3 | C4 | 0.1° | 0.5° |
C1 | C2 | C3 | H3 | 179.9° | 179.7° |
C2 | C1 | O2 | C9 | 0.2° | 0.2° |
O1 | C1 | C2 | C3 | 179.7° | 179.8° |
O1 | C1 | C2 | H2 | 0.3° | 0.2° |
O1 | C1 | O2 | C9 | 179.8° | 180.0° |
O2 | C1 | C2 | C3 | 0.2° | 0.5° |
O2 | C1 | C2 | H2 | 179.7° | 180.0° |
C1 | O2 | C9 | C4 | 0.0° | 0.1° |
C1 | O2 | C9 | C8 | 179.9° | 180.0° |
C2 | C3 | C4 | H3 | 180.0° | 179.8° |
C2 | C3 | C4 | C5 | 179.8° | 179.8° |
C2 | C3 | C4 | C9 | 0.1° | 0.2° |
H2 | C2 | C3 | C4 | 179.8° | 180.0° |
H2 | C2 | C3 | H3 | 0.1° | 0.2° |
C3 | C4 | C5 | C9 | 179.9° | 180.0° |
C3 | C4 | C5 | C6 | 179.9° | 180.0° |
C3 | C4 | C5 | H5 | 0.2° | 0.0° |
C3 | C4 | C9 | C8 | 180.0° | 180.0° |
C3 | C4 | C9 | O2 | 0.1° | 0.1° |
H3 | C3 | C4 | C5 | 0.2° | 0.1° |
H3 | C3 | C4 | C9 | 179.9° | 180.0° |
C4 | C5 | C6 | H5 | 180.0° | 180.0° |
C4 | C5 | C6 | C7 | 0.0° | 0.0° |
C4 | C5 | C6 | H6 | 180.0° | NaN° |
C5 | C4 | C9 | C8 | 0.1° | 0.0° |
C5 | C4 | C9 | O2 | 179.8° | 180.0° |
C9 | C4 | C5 | C6 | 0.0° | 0.0° |
C9 | C4 | C5 | H5 | 180.0° | 180.0° |
C4 | C9 | C8 | C7 | 0.2° | 0.0° |
C4 | C9 | C8 | O2 | 179.9° | 180.0° |
C4 | C9 | C8 | H8 | 179.8° | 180.0° |
C5 | C6 | C7 | H6 | 180.0° | 180.0° |
C5 | C6 | C7 | C8 | 0.1° | 0.0° |
C5 | C6 | C7 | H7 | 179.9° | 180.0° |
H5 | C5 | C6 | C7 | 180.0° | 180.0° |
H5 | C5 | C6 | H6 | 0.0° | 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° |
H6 | C6 | C7 | C8 | 179.9° | 180.0° |
H6 | C6 | C7 | H7 | 0.1° | 0.0° |
C7 | C8 | C9 | H8 | 180.0° | 180.0° |
C7 | C8 | C9 | O2 | 179.7° | 180.0° |
H7 | C7 | C8 | C9 | 179.8° | 180.0° |
H7 | C7 | C8 | H8 | 0.2° | 0.1° |
H8 | C8 | C9 | O2 | 0.3° | 0.0° |