CIY
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C6 | C1 | doub | 1.40Å | 1.45Å | Aromatic |
C2 | C1 | sing | 1.40Å | 1.42Å | Aromatic |
C1 | C7 | sing | 1.47Å | 1.47Å | |
C3 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C4 | C3 | sing | 1.39Å | 1.50Å | Aromatic |
O3 | C3 | sing | 1.36Å | 1.36Å | |
O3 | C3M | sing | 1.43Å | 1.44Å | |
O4 | C4 | sing | 1.36Å | 1.35Å | |
C4 | C5 | doub | 1.39Å | 1.45Å | Aromatic |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
C5 | C6 | sing | 1.38Å | 1.44Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C7 | C8 | doub | 1.36Å | 1.31Å | |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C8 | C9 | sing | 1.41Å | 1.43Å | |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C9 | O9 | doub | 1.21Å | 1.21Å | |
C9 | H9 | sing | 1.08Å | 1.08Å | |
C3M | H3M | sing | 1.09Å | 1.10Å | |
C3M | H3MA | sing | 1.09Å | 1.10Å | |
C3M | H3MB | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C6 | C1 | C2 | 120.9° | 119.8° |
C6 | C1 | C7 | 123.0° | 120.1° |
C1 | C6 | C5 | 119.5° | 120.0° |
C1 | C6 | H6 | 120.2° | 120.0° |
C2 | C1 | C7 | 116.1° | 120.1° |
C1 | C2 | C3 | 120.9° | 119.8° |
C1 | C2 | H2 | 119.5° | 120.1° |
C1 | C7 | C8 | 122.7° | 120.0° |
C1 | C7 | H7 | 118.6° | 120.0° |
C3 | C2 | H2 | 119.5° | 120.1° |
C2 | C3 | C4 | 119.8° | 120.0° |
C2 | C3 | O3 | 120.7° | 120.0° |
C4 | C3 | O3 | 119.5° | 120.0° |
C3 | C4 | O4 | 119.0° | 119.9° |
C3 | C4 | C5 | 118.2° | 120.2° |
C3 | O3 | C3M | 112.1° | 117.0° |
O3 | C3M | H3M | 109.5° | 109.5° |
O3 | C3M | H3MA | 109.5° | 109.5° |
O3 | C3M | H3MB | 109.5° | 109.5° |
O4 | C4 | C5 | 122.7° | 119.9° |
C4 | O4 | HO4 | 109.5° | 114.0° |
C4 | C5 | C6 | 120.6° | 120.2° |
C4 | C5 | H5 | 119.7° | 119.9° |
C6 | C5 | H5 | 119.7° | 119.9° |
C5 | C6 | H6 | 120.2° | 120.0° |
C8 | C7 | H7 | 118.6° | 120.0° |
C7 | C8 | C9 | 116.6° | 120.0° |
C7 | C8 | H8 | 121.7° | 120.0° |
C9 | C8 | H8 | 121.7° | 120.0° |
C8 | C9 | O9 | 119.6° | 120.0° |
C8 | C9 | H9 | 120.2° | 120.0° |
O9 | C9 | H9 | 120.2° | 120.0° |
H3M | C3M | H3MA | 109.5° | 109.5° |
H3M | C3M | H3MB | 109.5° | 109.5° |
H3MA | C3M | H3MB | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C6 | C1 | C2 | C7 | 179.5° | 179.7° |
C6 | C1 | C2 | C3 | 0.0° | 0.2° |
C6 | C1 | C2 | H2 | 180.0° | 179.8° |
C1 | C6 | C5 | C4 | 0.3° | 0.5° |
C1 | C6 | C5 | H6 | 180.0° | 179.4° |
C1 | C6 | C5 | H5 | 179.7° | 179.8° |
C6 | C1 | C7 | C8 | 7.1° | 0.3° |
C6 | C1 | C7 | H7 | 172.9° | 179.7° |
C1 | C2 | C3 | H2 | 180.0° | 180.0° |
C1 | C2 | C3 | C4 | 0.8° | 0.0° |
C1 | C2 | C3 | O3 | 179.1° | 180.0° |
C2 | C1 | C6 | C5 | 0.2° | 0.5° |
C2 | C1 | C6 | H6 | 179.8° | 180.0° |
C2 | C1 | C7 | C8 | 173.4° | 180.0° |
C2 | C1 | C7 | H7 | 6.6° | 0.0° |
C7 | C1 | C2 | C3 | 179.5° | 180.0° |
C7 | C1 | C2 | H2 | 0.5° | 0.0° |
C7 | C1 | C6 | C5 | 179.2° | 179.7° |
C7 | C1 | C6 | H6 | 0.8° | 0.3° |
C1 | C7 | C8 | H7 | 180.0° | 180.0° |
C1 | C7 | C8 | C9 | 178.8° | 180.0° |
C1 | C7 | C8 | H8 | 1.3° | 0.0° |
C2 | C3 | C4 | O3 | 179.8° | 180.0° |
C2 | C3 | O3 | C3M | 81.2° | 0.1° |
C2 | C3 | C4 | O4 | 179.6° | 180.0° |
C2 | C3 | C4 | C5 | 1.3° | 0.0° |
H2 | C2 | C3 | C4 | 179.2° | 179.9° |
H2 | C2 | C3 | O3 | 0.9° | 0.0° |
C4 | C3 | O3 | C3M | 98.9° | 180.0° |
C3 | C4 | O4 | C5 | 179.0° | 180.0° |
C3 | C4 | O4 | HO4 | 180.0° | 90.1° |
C3 | C4 | C5 | C6 | 1.1° | 0.2° |
C3 | C4 | C5 | H5 | 178.9° | 179.9° |
O3 | C3 | C4 | O4 | 0.5° | 0.0° |
O3 | C3 | C4 | C5 | 178.5° | 180.0° |
C3 | O3 | C3M | H3M | 180.0° | 60.0° |
C3 | O3 | C3M | H3MA | 60.0° | 180.0° |
C3 | O3 | C3M | H3MB | 60.0° | 60.1° |
O3 | C3M | H3M | H3MA | 120.0° | 120.0° |
O3 | C3M | H3M | H3MB | 120.0° | 120.0° |
O3 | C3M | H3MA | H3MB | 120.0° | 120.0° |
O4 | C4 | C5 | C6 | 179.9° | 179.7° |
O4 | C4 | C5 | H5 | 0.1° | 0.0° |
C5 | C4 | O4 | HO4 | 1.0° | 89.9° |
C4 | C5 | C6 | H5 | 180.0° | 179.7° |
C4 | C5 | C6 | H6 | 179.6° | 180.0° |
H5 | C5 | C6 | H6 | 0.4° | 0.3° |
C7 | C8 | C9 | H8 | 180.0° | 180.0° |
C7 | C8 | C9 | O9 | 179.7° | 180.0° |
C7 | C8 | C9 | H9 | 0.3° | 0.0° |
H7 | C7 | C8 | C9 | 1.2° | 0.0° |
H7 | C7 | C8 | H8 | 178.7° | 180.0° |
C8 | C9 | O9 | H9 | 180.0° | 180.0° |
H8 | C8 | C9 | O9 | 0.3° | 0.0° |
H8 | C8 | C9 | H9 | 179.7° | 180.0° |
H3M | C3M | H3MA | H3MB | 120.0° | 120.0° |