AVA
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O | C | doub | 1.21Å | 1.26Å | |
C | O1 | sing | 1.35Å | 1.25Å | |
C | C1 | sing | 1.48Å | 1.51Å | |
C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
C11 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
C9 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
C3 | C4 | sing | 1.48Å | 1.48Å | |
C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
C4 | N | sing | 1.33Å | 1.34Å | Aromatic |
C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
N | C8 | doub | 1.32Å | 1.34Å | Aromatic |
C6 | C7 | doub | 1.39Å | 1.37Å | Aromatic |
C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
C2 | H | sing | 1.08Å | 1.08Å | |
C5 | H1 | sing | 1.08Å | 1.08Å | |
C6 | H2 | sing | 1.08Å | 1.08Å | |
O1 | H8 | sing | 0.97Å | 0.95Å | |
C10 | H6 | sing | 1.08Å | 1.08Å | |
C11 | H7 | sing | 1.08Å | 1.08Å | |
C7 | H3 | sing | 1.08Å | 1.08Å | |
C8 | H4 | sing | 1.08Å | 1.08Å | |
C9 | H5 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O | C | O1 | 124.5° | 120.0° |
O | C | C1 | 118.4° | 120.0° |
O1 | C | C1 | 117.1° | 120.0° |
C | O1 | H8 | 109.5° | 117.0° |
C | C1 | C11 | 121.1° | 120.1° |
C | C1 | C2 | 119.9° | 120.1° |
C10 | C11 | C1 | 120.2° | 120.1° |
C11 | C10 | C9 | 120.3° | 120.3° |
C11 | C10 | H6 | 119.9° | 119.9° |
C10 | C11 | H7 | 119.9° | 119.9° |
C11 | C1 | C2 | 119.1° | 119.8° |
C1 | C11 | H7 | 119.9° | 119.9° |
C10 | C9 | C3 | 120.6° | 120.2° |
C9 | C10 | H6 | 119.8° | 119.9° |
C10 | C9 | H5 | 119.7° | 119.9° |
C1 | C2 | C3 | 121.4° | 119.8° |
C1 | C2 | H | 119.3° | 120.1° |
C9 | C3 | C2 | 118.4° | 119.8° |
C9 | C3 | C4 | 121.3° | 120.1° |
C3 | C9 | H5 | 119.7° | 119.9° |
C2 | C3 | C4 | 120.3° | 120.1° |
C3 | C2 | H | 119.3° | 120.1° |
C3 | C4 | C5 | 121.9° | 119.8° |
C3 | C4 | N | 116.0° | 119.7° |
C5 | C4 | N | 122.1° | 120.5° |
C4 | C5 | C6 | 118.7° | 119.1° |
C4 | C5 | H1 | 120.6° | 120.4° |
C4 | N | C8 | 117.6° | 121.6° |
C5 | C6 | C7 | 119.7° | 118.5° |
C6 | C5 | H1 | 120.7° | 120.5° |
C5 | C6 | H2 | 120.2° | 120.8° |
N | C8 | C7 | 123.7° | 120.9° |
N | C8 | H4 | 118.1° | 119.6° |
C6 | C7 | C8 | 118.1° | 119.3° |
C7 | C6 | H2 | 120.2° | 120.7° |
C6 | C7 | H3 | 121.0° | 120.3° |
C8 | C7 | H3 | 121.0° | 120.4° |
C7 | C8 | H4 | 118.1° | 119.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O | C | O1 | C1 | 179.0° | 180.0° |
O | C | C1 | C11 | 49.8° | 179.8° |
O | C | C1 | C2 | 131.5° | 0.0° |
O | C | O1 | H8 | 0.0° | 0.1° |
O1 | C | C1 | C11 | 131.2° | 0.3° |
O1 | C | C1 | C2 | 47.6° | 180.0° |
C | C1 | C11 | C10 | 179.2° | 179.7° |
C | C1 | C11 | C2 | 178.8° | 179.8° |
C | C1 | C2 | C3 | 179.1° | 180.0° |
C | C1 | C2 | H | 0.9° | 0.1° |
C1 | C | O1 | H8 | 179.0° | 180.0° |
C | C1 | C11 | H7 | 0.8° | 0.3° |
C10 | C11 | C1 | H7 | 180.0° | 179.5° |
C11 | C10 | C9 | H6 | 180.0° | 179.2° |
C10 | C11 | C1 | C2 | 0.4° | 0.1° |
C11 | C10 | C9 | C3 | 0.4° | 0.8° |
C11 | C10 | C9 | H5 | 179.6° | 180.0° |
C1 | C11 | C10 | C9 | 0.0° | 0.5° |
C11 | C1 | C2 | C3 | 0.3° | 0.2° |
C11 | C1 | C2 | H | 179.7° | 179.7° |
C1 | C11 | C10 | H6 | 180.0° | 179.8° |
C10 | C9 | C3 | H5 | 180.0° | 179.2° |
C10 | C9 | C3 | C2 | 0.5° | 0.5° |
C10 | C9 | C3 | C4 | 178.5° | 179.5° |
C9 | C10 | C11 | H7 | 179.9° | 180.0° |
C1 | C2 | C3 | C9 | 0.1° | 0.0° |
C1 | C2 | C3 | H | 180.0° | 179.9° |
C1 | C2 | C3 | C4 | 178.8° | 180.0° |
C2 | C1 | C11 | H7 | 179.6° | 179.5° |
C9 | C3 | C2 | C4 | 179.0° | 180.0° |
C9 | C3 | C4 | C5 | 75.8° | 0.0° |
C9 | C3 | C4 | N | 105.3° | 179.7° |
C9 | C3 | C2 | H | 179.9° | 179.9° |
C3 | C9 | C10 | H6 | 179.6° | 180.0° |
C2 | C3 | C4 | C5 | 103.2° | 180.0° |
C2 | C3 | C4 | N | 75.7° | 0.3° |
C2 | C3 | C9 | H5 | 179.5° | 179.8° |
C3 | C4 | C5 | N | 178.8° | 179.7° |
C3 | C4 | C5 | C6 | 178.7° | 180.0° |
C3 | C4 | N | C8 | 179.0° | 180.0° |
C4 | C3 | C2 | H | 1.2° | 0.1° |
C3 | C4 | C5 | H1 | 1.3° | 0.1° |
C4 | C3 | C9 | H5 | 1.5° | 0.3° |
C4 | C5 | C6 | H1 | 180.0° | 179.9° |
C5 | C4 | N | C8 | 0.1° | 0.3° |
C4 | C5 | C6 | C7 | 0.3° | 0.0° |
C4 | C5 | C6 | H2 | 179.8° | 179.9° |
N | C4 | C5 | C6 | 0.1° | 0.3° |
C4 | N | C8 | C7 | 0.2° | 0.0° |
N | C4 | C5 | H1 | 179.9° | 179.8° |
C4 | N | C8 | H4 | 179.8° | 179.9° |
C5 | C6 | C7 | H2 | 180.0° | 179.9° |
C5 | C6 | C7 | C8 | 0.2° | 0.3° |
C5 | C6 | C7 | H3 | 179.8° | 180.0° |
N | C8 | C7 | C6 | 0.0° | 0.3° |
N | C8 | C7 | H4 | 180.0° | 179.9° |
N | C8 | C7 | H3 | 180.0° | 180.0° |
C6 | C7 | C8 | H3 | 180.0° | 179.7° |
C7 | C6 | C5 | H1 | 179.8° | 179.9° |
C6 | C7 | C8 | H4 | 180.0° | 179.6° |
C8 | C7 | C6 | H2 | 179.8° | 179.8° |
H1 | C5 | C6 | H2 | 0.2° | 0.0° |
H2 | C6 | C7 | H3 | 0.2° | 0.1° |
H6 | C10 | C11 | H7 | 0.1° | 0.8° |
H6 | C10 | C9 | H5 | 0.4° | 0.8° |
H3 | C7 | C8 | H4 | 0.0° | 0.1° |