AQO
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.39Å | 1.43Å | Aromatic |
C1 | C12 | sing | 1.37Å | 1.41Å | Aromatic |
C1 | HC1 | sing | 1.08Å | 1.10Å | |
C2 | C3 | sing | 1.37Å | 1.42Å | Aromatic |
C2 | HC2 | sing | 1.08Å | 1.10Å | |
C3 | C4 | doub | 1.40Å | 1.43Å | Aromatic |
C3 | HC3 | sing | 1.08Å | 1.10Å | |
C4 | N5 | sing | 1.35Å | 1.40Å | Aromatic |
C4 | C11 | sing | 1.41Å | 1.45Å | Aromatic |
N5 | C6 | doub | 1.31Å | 1.31Å | Aromatic |
C6 | N7 | sing | 1.37Å | 1.40Å | |
C6 | N8 | sing | 1.36Å | 1.45Å | Aromatic |
N7 | H71 | sing | 0.97Å | 1.02Å | |
N7 | H72 | sing | 0.97Å | 1.02Å | |
N8 | C9 | sing | 1.35Å | 1.45Å | Aromatic |
N8 | H8 | sing | 0.97Å | 1.02Å | |
C9 | O10 | doub | 1.22Å | 1.24Å | |
C9 | C11 | sing | 1.47Å | 1.47Å | Aromatic |
C11 | C12 | doub | 1.39Å | 1.43Å | Aromatic |
C12 | H12 | sing | 1.08Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C12 | 119.7° | 120.7° |
C2 | C1 | HC1 | 120.7° | 119.7° |
C1 | C2 | C3 | 120.5° | 121.0° |
C1 | C2 | HC2 | 120.1° | 119.5° |
C12 | C1 | HC1 | 119.6° | 119.6° |
C1 | C12 | C11 | 120.5° | 119.5° |
C1 | C12 | H12 | 119.1° | 120.3° |
C3 | C2 | HC2 | 119.3° | 119.5° |
C2 | C3 | C4 | 120.7° | 119.6° |
C2 | C3 | HC3 | 119.0° | 120.2° |
C4 | C3 | HC3 | 120.3° | 120.2° |
C3 | C4 | N5 | 119.6° | 121.6° |
C3 | C4 | C11 | 118.6° | 119.2° |
N5 | C4 | C11 | 121.8° | 119.2° |
C4 | N5 | C6 | 120.7° | 121.5° |
C4 | C11 | C9 | 118.6° | 118.2° |
C4 | C11 | C12 | 120.0° | 119.9° |
N5 | C6 | N7 | 122.4° | 118.4° |
N5 | C6 | N8 | 122.2° | 123.1° |
N7 | C6 | N8 | 115.4° | 118.5° |
C6 | N7 | H71 | 107.7° | 120.0° |
C6 | N7 | H72 | 122.4° | 120.0° |
C6 | N8 | C9 | 120.6° | 120.6° |
C6 | N8 | H8 | 119.6° | 119.7° |
H71 | N7 | H72 | 107.6° | 120.0° |
C9 | N8 | H8 | 119.8° | 119.7° |
N8 | C9 | O10 | 119.0° | 121.3° |
N8 | C9 | C11 | 116.1° | 117.5° |
O10 | C9 | C11 | 125.0° | 121.2° |
C9 | C11 | C12 | 121.4° | 121.9° |
C11 | C12 | H12 | 120.3° | 120.2° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C12 | HC1 | 180.0° | 180.0° |
C1 | C2 | C3 | HC2 | 180.0° | 180.0° |
C1 | C2 | C3 | C4 | 0.1° | 0.0° |
C1 | C2 | C3 | HC3 | 180.0° | 180.0° |
C2 | C1 | C12 | C11 | 0.0° | 0.0° |
C2 | C1 | C12 | H12 | 180.0° | 180.0° |
C12 | C1 | C2 | C3 | 0.0° | 0.0° |
C12 | C1 | C2 | HC2 | 180.0° | 180.0° |
C1 | C12 | C11 | C4 | 0.0° | 0.0° |
C1 | C12 | C11 | C9 | 180.0° | 180.0° |
C1 | C12 | C11 | H12 | 180.0° | 180.0° |
HC1 | C1 | C2 | C3 | 180.0° | 180.0° |
HC1 | C1 | C2 | HC2 | 0.0° | 0.0° |
HC1 | C1 | C12 | C11 | 180.0° | 180.0° |
HC1 | C1 | C12 | H12 | 0.0° | 0.0° |
C2 | C3 | C4 | HC3 | 180.0° | 180.0° |
C2 | C3 | C4 | N5 | 179.8° | 180.0° |
C2 | C3 | C4 | C11 | 0.1° | 0.0° |
HC2 | C2 | C3 | C4 | 179.9° | 180.0° |
HC2 | C2 | C3 | HC3 | 0.1° | 0.0° |
C3 | C4 | N5 | C11 | 179.9° | 180.0° |
C3 | C4 | N5 | C6 | 180.0° | 180.0° |
C3 | C4 | C11 | C9 | 180.0° | 180.0° |
C3 | C4 | C11 | C12 | 0.1° | 0.0° |
HC3 | C3 | C4 | N5 | 0.2° | 0.0° |
HC3 | C3 | C4 | C11 | 179.9° | 180.0° |
C4 | N5 | C6 | N7 | 179.9° | 180.0° |
C4 | N5 | C6 | N8 | 0.1° | 0.2° |
N5 | C4 | C11 | C9 | 0.1° | 0.0° |
N5 | C4 | C11 | C12 | 179.8° | 180.0° |
C11 | C4 | N5 | C6 | 0.1° | 0.0° |
C4 | C11 | C9 | N8 | 0.1° | 0.3° |
C4 | C11 | C9 | O10 | 179.9° | 180.0° |
C4 | C11 | C9 | C12 | 180.0° | 180.0° |
C4 | C11 | C12 | H12 | 180.0° | 180.0° |
N5 | C6 | N7 | N8 | 179.9° | 179.8° |
N5 | C6 | N7 | H71 | 54.7° | 0.0° |
N5 | C6 | N7 | H72 | 180.0° | 179.7° |
N5 | C6 | N8 | C9 | 0.0° | 0.5° |
N5 | C6 | N8 | H8 | 179.9° | 179.9° |
C6 | N7 | H71 | H72 | 133.7° | 179.7° |
N7 | C6 | N8 | C9 | 179.9° | 179.7° |
N7 | C6 | N8 | H8 | 0.1° | 0.3° |
N8 | C6 | N7 | H71 | 125.4° | 179.8° |
N8 | C6 | N7 | H72 | 0.1° | 0.5° |
C6 | N8 | C9 | H8 | 180.0° | 179.5° |
C6 | N8 | C9 | O10 | 180.0° | 179.8° |
C6 | N8 | C9 | C11 | 0.1° | 0.5° |
N8 | C9 | O10 | C11 | 180.0° | 179.7° |
N8 | C9 | C11 | C12 | 179.8° | 179.8° |
H8 | N8 | C9 | O10 | 0.1° | 0.3° |
H8 | N8 | C9 | C11 | 179.9° | 180.0° |
O10 | C9 | C11 | C12 | 0.1° | 0.0° |
C9 | C11 | C12 | H12 | 0.1° | 0.0° |