VZQ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
C5 | C6 | sing | 1.40Å | 1.37Å | Aromatic |
C4 | C3 | sing | 1.38Å | 1.34Å | Aromatic |
O2 | C9 | doub | 1.21Å | 1.08Å | |
C9 | C6 | sing | 1.48Å | 1.44Å | |
C9 | O3 | sing | 1.35Å | 1.09Å | |
C6 | C7 | doub | 1.40Å | 1.21Å | Aromatic |
C3 | C2 | sing | 1.51Å | 1.44Å | |
C3 | C8 | doub | 1.38Å | 1.27Å | Aromatic |
O1 | C2 | sing | 1.45Å | 1.36Å | |
O1 | C1 | sing | 1.34Å | 1.41Å | |
O | C1 | doub | 1.21Å | 1.09Å | |
C7 | C8 | sing | 1.38Å | 1.29Å | Aromatic |
C1 | C | sing | 1.51Å | 1.42Å | |
C7 | H1 | sing | 1.08Å | 1.08Å | |
C8 | H2 | sing | 1.08Å | 1.08Å | |
C5 | H3 | sing | 1.08Å | 1.08Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
O3 | H5 | sing | 0.97Å | 0.95Å | |
C2 | H6 | sing | 1.09Å | 1.10Å | |
C2 | H7 | sing | 1.09Å | 1.10Å | |
C | H8 | sing | 1.09Å | 1.10Å | |
C | H9 | sing | 1.09Å | 1.10Å | |
C | H10 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C4 | C5 | C6 | 118.1° | 119.8° |
C5 | C4 | C3 | 116.3° | 120.1° |
C4 | C5 | H3 | 120.9° | 120.1° |
C5 | C4 | H4 | 121.8° | 119.9° |
C5 | C6 | C9 | 123.0° | 120.1° |
C5 | C6 | C7 | 119.7° | 119.7° |
C6 | C5 | H3 | 120.9° | 120.1° |
C4 | C3 | C2 | 129.2° | 119.8° |
C4 | C3 | C8 | 120.1° | 120.3° |
C3 | C4 | H4 | 121.9° | 120.0° |
O2 | C9 | C6 | 112.7° | 120.0° |
O2 | C9 | O3 | 122.9° | 120.0° |
C6 | C9 | O3 | 124.4° | 120.0° |
C9 | C6 | C7 | 117.3° | 120.1° |
C9 | O3 | H5 | 109.5° | 117.0° |
C6 | C7 | C8 | 123.2° | 119.8° |
C6 | C7 | H1 | 118.4° | 120.1° |
C2 | C3 | C8 | 110.6° | 119.9° |
C3 | C2 | O1 | 125.8° | 109.4° |
C3 | C2 | H6 | 105.3° | 109.4° |
C3 | C2 | H7 | 105.3° | 109.5° |
C3 | C8 | C7 | 122.5° | 120.1° |
C3 | C8 | H2 | 118.7° | 119.9° |
C2 | O1 | C1 | 124.6° | 117.0° |
O1 | C2 | H6 | 105.3° | 109.5° |
O1 | C2 | H7 | 105.3° | 109.5° |
O1 | C1 | O | 113.6° | 120.0° |
O1 | C1 | C | 134.3° | 120.0° |
O | C1 | C | 110.2° | 120.0° |
C8 | C7 | H1 | 118.4° | 120.1° |
C7 | C8 | H2 | 118.7° | 119.9° |
C1 | C | H8 | 109.5° | 109.5° |
C1 | C | H9 | 109.5° | 109.4° |
C1 | C | H10 | 109.4° | 109.5° |
H6 | C2 | H7 | 109.5° | 109.5° |
H8 | C | H9 | 109.4° | 109.5° |
H8 | C | H10 | 109.5° | 109.5° |
H9 | C | H10 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C4 | C5 | C6 | H3 | 180.0° | 179.2° |
C5 | C4 | C3 | H4 | 180.0° | 179.2° |
C4 | C5 | C6 | C9 | 179.4° | 179.4° |
C4 | C5 | C6 | C7 | 0.9° | 0.6° |
C5 | C4 | C3 | C2 | 179.1° | 180.0° |
C5 | C4 | C3 | C8 | 0.2° | 0.5° |
C6 | C5 | C4 | C3 | 0.2° | 0.8° |
C5 | C6 | C9 | O2 | 18.4° | 0.0° |
C5 | C6 | C9 | C7 | 179.7° | 180.0° |
C5 | C6 | C9 | O3 | 162.7° | 180.0° |
C5 | C6 | C7 | C8 | 1.2° | 0.0° |
C5 | C6 | C7 | H1 | 178.8° | 179.7° |
C6 | C5 | C4 | H4 | 179.8° | 180.0° |
C4 | C3 | C2 | C8 | 179.0° | 179.5° |
C4 | C3 | C2 | O1 | 25.7° | 90.0° |
C4 | C3 | C8 | C7 | 0.1° | 0.1° |
C4 | C3 | C8 | H2 | 180.0° | 180.0° |
C3 | C4 | C5 | H3 | 179.7° | 180.0° |
C4 | C3 | C2 | H6 | 96.5° | 29.9° |
C4 | C3 | C2 | H7 | 147.9° | 150.0° |
O2 | C9 | C6 | O3 | 178.9° | 180.0° |
O2 | C9 | C6 | C7 | 161.4° | 180.0° |
O2 | C9 | O3 | H5 | 0.0° | 0.0° |
C9 | C6 | C7 | C8 | 179.1° | 180.0° |
C9 | C6 | C7 | H1 | 0.9° | 0.3° |
C9 | C6 | C5 | H3 | 0.6° | 0.3° |
C6 | C9 | O3 | H5 | 178.8° | 180.0° |
O3 | C9 | C6 | C7 | 17.5° | 0.0° |
C6 | C7 | C8 | C3 | 0.8° | 0.3° |
C6 | C7 | C8 | H1 | 180.0° | 179.7° |
C6 | C7 | C8 | H2 | 179.3° | 179.8° |
C7 | C6 | C5 | H3 | 179.1° | 179.7° |
C3 | C2 | O1 | H6 | 122.2° | 119.9° |
C3 | C2 | O1 | H7 | 122.2° | 120.0° |
C3 | C2 | O1 | C1 | 151.4° | 180.0° |
C2 | C3 | C8 | C7 | 179.1° | 179.4° |
C2 | C3 | C8 | H2 | 0.9° | 0.5° |
C2 | C3 | C4 | H4 | 0.9° | 0.8° |
C3 | C2 | H6 | H7 | 112.7° | 120.0° |
C8 | C3 | C2 | O1 | 153.4° | 89.5° |
C3 | C8 | C7 | H2 | 180.0° | 179.9° |
C3 | C8 | C7 | H1 | 179.2° | 180.0° |
C8 | C3 | C4 | H4 | 179.8° | 179.7° |
C8 | C3 | C2 | H6 | 84.5° | 150.6° |
C8 | C3 | C2 | H7 | 31.2° | 30.5° |
C2 | O1 | C1 | O | 137.1° | 0.1° |
C2 | O1 | C1 | C | 24.9° | 180.0° |
O1 | C2 | H6 | H7 | 112.7° | 120.1° |
O1 | C1 | O | C | 166.4° | 179.9° |
C1 | O1 | C2 | H6 | 86.4° | 60.1° |
C1 | O1 | C2 | H7 | 29.2° | 60.0° |
O1 | C1 | C | H8 | 162.4° | 60.1° |
O1 | C1 | C | H9 | 42.5° | 180.0° |
O1 | C1 | C | H10 | 77.6° | 60.0° |
O | C1 | C | H8 | 0.0° | 120.0° |
O | C1 | C | H9 | 120.0° | 0.1° |
O | C1 | C | H10 | 120.0° | 119.9° |
C1 | C | H8 | H9 | 120.0° | 120.0° |
C1 | C | H8 | H10 | 120.0° | 120.0° |
C1 | C | H9 | H10 | 120.0° | 120.0° |
H1 | C7 | C8 | H2 | 0.7° | 0.0° |
H3 | C5 | C4 | H4 | 0.2° | 0.8° |
H8 | C | H9 | H10 | 120.0° | 120.0° |