2LP
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
C1 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
C1 | C4 | sing | 1.51Å | 1.51Å | |
C2 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
C2 | O6 | sing | 1.36Å | 1.39Å | |
C3 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
C3 | HC3 | sing | 1.08Å | 1.10Å | |
C4 | C13 | sing | 1.51Å | 1.50Å | |
C4 | HC41 | sing | 1.09Å | 1.11Å | |
C4 | HC42 | sing | 1.09Å | 1.12Å | |
C5 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
C5 | HC5 | sing | 1.08Å | 1.10Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å | |
C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
C7 | HC7 | sing | 1.08Å | 1.10Å | |
C8 | HC8 | sing | 1.08Å | 1.10Å | |
C13 | C14 | doub | 1.31Å | 1.34Å | |
C13 | H13 | sing | 1.08Å | 1.10Å | |
C14 | H141 | sing | 1.08Å | 1.10Å | |
C14 | H142 | sing | 1.08Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C3 | 121.3° | 120.0° |
C2 | C1 | C4 | 117.4° | 120.0° |
C1 | C2 | C5 | 119.2° | 119.8° |
C1 | C2 | O6 | 114.7° | 120.1° |
C3 | C1 | C4 | 121.2° | 120.0° |
C1 | C3 | C7 | 119.3° | 120.0° |
C1 | C3 | HC3 | 120.4° | 120.0° |
C1 | C4 | C13 | 110.1° | 109.5° |
C1 | C4 | HC41 | 112.0° | 109.5° |
C1 | C4 | HC42 | 112.0° | 109.5° |
C5 | C2 | O6 | 126.0° | 120.0° |
C2 | C5 | C8 | 120.0° | 120.0° |
C2 | C5 | HC5 | 120.1° | 120.0° |
C2 | O6 | HO6 | 114.7° | 106.8° |
C7 | C3 | HC3 | 120.3° | 119.9° |
C3 | C7 | C8 | 120.0° | 120.1° |
C3 | C7 | HC7 | 119.9° | 120.0° |
C13 | C4 | HC41 | 112.0° | 109.4° |
C13 | C4 | HC42 | 112.0° | 109.4° |
C4 | C13 | C14 | 119.4° | 120.0° |
C4 | C13 | H13 | 126.0° | 120.0° |
HC41 | C4 | HC42 | 98.4° | 109.5° |
C8 | C5 | HC5 | 120.0° | 120.0° |
C5 | C8 | C7 | 120.1° | 120.0° |
C5 | C8 | HC8 | 119.9° | 120.0° |
C8 | C7 | HC7 | 120.1° | 119.9° |
C7 | C8 | HC8 | 119.9° | 120.0° |
C14 | C13 | H13 | 114.6° | 120.0° |
C13 | C14 | H141 | 119.4° | 120.0° |
C13 | C14 | H142 | 114.5° | 120.0° |
H141 | C14 | H142 | 126.1° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C3 | C4 | 177.8° | 179.4° |
C1 | C2 | C5 | O6 | 177.8° | 179.9° |
C2 | C1 | C3 | C7 | 0.5° | 0.5° |
C2 | C1 | C3 | HC3 | 179.5° | 179.7° |
C2 | C1 | C4 | C13 | 70.7° | 90.6° |
C2 | C1 | C4 | HC41 | 164.0° | 29.4° |
C2 | C1 | C4 | HC42 | 54.6° | 149.4° |
C1 | C2 | C5 | C8 | 0.6° | 0.2° |
C1 | C2 | C5 | HC5 | 179.5° | 179.8° |
C1 | C2 | O6 | HO6 | 180.0° | 90.2° |
C3 | C1 | C2 | C5 | 0.1° | 0.5° |
C3 | C1 | C2 | O6 | 178.2° | 179.7° |
C1 | C3 | C7 | HC3 | 180.0° | 179.7° |
C3 | C1 | C4 | C13 | 111.4° | 90.0° |
C3 | C1 | C4 | HC41 | 13.9° | 150.0° |
C3 | C1 | C4 | HC42 | 123.3° | 30.0° |
C1 | C3 | C7 | C8 | 1.9° | 0.3° |
C1 | C3 | C7 | HC7 | 178.1° | 179.7° |
C4 | C1 | C2 | C5 | 178.0° | 179.9° |
C4 | C1 | C2 | O6 | 4.0° | 0.2° |
C4 | C1 | C3 | C7 | 177.3° | 180.0° |
C4 | C1 | C3 | HC3 | 2.7° | 0.3° |
C1 | C4 | C13 | HC41 | 125.3° | 120.0° |
C1 | C4 | C13 | HC42 | 125.3° | 120.1° |
C1 | C4 | HC41 | HC42 | 117.9° | 120.1° |
C1 | C4 | C13 | C14 | 169.0° | 119.9° |
C1 | C4 | C13 | H13 | 11.0° | 60.0° |
C2 | C5 | C8 | HC5 | 180.0° | 179.9° |
C5 | C2 | O6 | HO6 | 2.1° | 89.9° |
C2 | C5 | C8 | C7 | 1.9° | 0.1° |
C2 | C5 | C8 | HC8 | 178.1° | 179.9° |
O6 | C2 | C5 | C8 | 177.2° | 180.0° |
O6 | C2 | C5 | HC5 | 2.7° | 0.1° |
C3 | C7 | C8 | C5 | 2.6° | 0.0° |
C3 | C7 | C8 | HC7 | 180.0° | 180.0° |
C3 | C7 | C8 | HC8 | 177.4° | 179.9° |
HC3 | C3 | C7 | C8 | 178.1° | 180.0° |
HC3 | C3 | C7 | HC7 | 1.9° | 0.0° |
C13 | C4 | HC41 | HC42 | 117.9° | 119.9° |
C4 | C13 | C14 | H13 | 180.0° | 179.9° |
C4 | C13 | C14 | H141 | 180.0° | 179.9° |
C4 | C13 | C14 | H142 | 0.0° | 0.0° |
HC41 | C4 | C13 | C14 | 43.8° | 0.1° |
HC41 | C4 | C13 | H13 | 136.3° | 180.0° |
HC42 | C4 | C13 | C14 | 65.7° | 120.0° |
HC42 | C4 | C13 | H13 | 114.3° | 60.1° |
C5 | C8 | C7 | HC8 | 180.0° | 180.0° |
C5 | C8 | C7 | HC7 | 177.4° | 180.0° |
HC5 | C5 | C8 | C7 | 178.1° | 180.0° |
HC5 | C5 | C8 | HC8 | 1.9° | 0.1° |
HC7 | C7 | C8 | HC8 | 2.6° | 0.1° |
C13 | C14 | H141 | H142 | 179.9° | 180.0° |
H13 | C13 | C14 | H141 | 0.0° | 0.0° |
H13 | C13 | C14 | H142 | 179.9° | 180.0° |