HA8
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C14 | C13 | doub | 1.31Å | 1.39Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C14 | H14A | sing | 1.08Å | 1.08Å | |
C13 | C12 | sing | 1.51Å | 1.39Å | |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C12 | C11 | sing | 1.51Å | 1.39Å | |
C12 | H12 | sing | 1.09Å | 1.10Å | |
C12 | H12A | sing | 1.09Å | 1.10Å | |
C11 | N10 | doub | 1.29Å | 1.32Å | |
C11 | H11 | sing | 1.08Å | 1.08Å | |
N1 | C2 | doub | 1.32Å | 1.32Å | Aromatic |
N1 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
C2 | N3 | sing | 1.32Å | 1.32Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.08Å | |
N3 | C4 | doub | 1.33Å | 1.34Å | Aromatic |
C4 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
C4 | N9 | sing | 1.35Å | 1.33Å | Aromatic |
C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
C5 | N7 | sing | 1.38Å | 1.33Å | Aromatic |
C6 | N10 | sing | 1.37Å | 1.33Å | |
N7 | C8 | sing | 1.35Å | 1.33Å | Aromatic |
N7 | HN7 | sing | 0.97Å | 1.00Å | |
C8 | N9 | doub | 1.30Å | 1.33Å | Aromatic |
C8 | H8 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C13 | C14 | H14 | 108.2° | 120.0° |
C13 | C14 | H14A | 125.9° | 120.0° |
C14 | C13 | C12 | 115.0° | 120.0° |
C14 | C13 | H13 | 122.5° | 120.0° |
H14 | C14 | H14A | 125.8° | 120.0° |
C12 | C13 | H13 | 122.5° | 120.0° |
C13 | C12 | C11 | 124.8° | 109.5° |
C13 | C12 | H12 | 104.6° | 109.5° |
C13 | C12 | H12A | 101.0° | 109.5° |
C11 | C12 | H12 | 104.7° | 109.5° |
C11 | C12 | H12A | 101.1° | 109.4° |
C12 | C11 | N10 | 119.2° | 120.0° |
C12 | C11 | H11 | 120.4° | 120.0° |
H12 | C12 | H12A | 122.5° | 109.5° |
N10 | C11 | H11 | 120.4° | 120.0° |
C11 | N10 | C6 | 121.4° | 120.0° |
C2 | N1 | C6 | 121.1° | 121.0° |
N1 | C2 | N3 | 121.7° | 122.6° |
N1 | C2 | H2 | 119.2° | 118.7° |
N1 | C6 | C5 | 118.9° | 118.5° |
N1 | C6 | N10 | 121.0° | 120.8° |
N3 | C2 | H2 | 119.1° | 118.7° |
C2 | N3 | C4 | 120.5° | 120.7° |
N3 | C4 | C5 | 119.4° | 118.6° |
N3 | C4 | N9 | 133.7° | 134.6° |
C5 | C4 | N9 | 106.9° | 106.8° |
C4 | C5 | C6 | 118.4° | 118.5° |
C4 | C5 | N7 | 107.5° | 106.1° |
C4 | N9 | C8 | 108.2° | 109.8° |
C6 | C5 | N7 | 134.0° | 135.4° |
C5 | C6 | N10 | 119.9° | 120.8° |
C5 | N7 | C8 | 107.8° | 107.3° |
C5 | N7 | HN7 | 126.1° | 126.4° |
C8 | N7 | HN7 | 126.1° | 126.4° |
N7 | C8 | N9 | 109.6° | 110.1° |
N7 | C8 | H8 | 125.2° | 124.9° |
N9 | C8 | H8 | 125.2° | 124.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C13 | C14 | H14 | H14A | 180.0° | 179.7° |
C14 | C13 | C12 | H13 | 180.0° | 179.9° |
C14 | C13 | C12 | C11 | 82.9° | 125.0° |
C14 | C13 | C12 | H12 | 157.1° | 115.0° |
C14 | C13 | C12 | H12A | 29.0° | 5.0° |
H14 | C14 | C13 | C12 | 0.0° | 180.0° |
H14 | C14 | C13 | H13 | 180.0° | 0.0° |
H14A | C14 | C13 | C12 | 180.0° | 0.3° |
H14A | C14 | C13 | H13 | 0.0° | 179.7° |
C13 | C12 | C11 | H12 | 120.0° | 120.0° |
C13 | C12 | C11 | H12A | 111.9° | 120.0° |
C13 | C12 | H12 | H12A | 113.6° | 120.0° |
C13 | C12 | C11 | N10 | 150.5° | 124.9° |
C13 | C12 | C11 | H11 | 29.5° | 55.0° |
H13 | C13 | C12 | C11 | 97.1° | 55.0° |
H13 | C13 | C12 | H12 | 22.9° | 65.1° |
H13 | C13 | C12 | H12A | 151.0° | 174.9° |
C11 | C12 | H12 | H12A | 113.7° | 120.0° |
C12 | C11 | N10 | H11 | 180.0° | 179.9° |
C12 | C11 | N10 | C6 | 176.3° | 180.0° |
H12 | C12 | C11 | N10 | 30.5° | 4.9° |
H12 | C12 | C11 | H11 | 149.5° | 175.0° |
H12A | C12 | C11 | N10 | 97.5° | 115.0° |
H12A | C12 | C11 | H11 | 82.4° | 65.0° |
C11 | N10 | C6 | N1 | 3.9° | 0.1° |
C11 | N10 | C6 | C5 | 171.5° | 180.0° |
H11 | C11 | N10 | C6 | 3.7° | 0.1° |
N1 | C2 | N3 | H2 | 180.0° | 180.0° |
N1 | C2 | N3 | C4 | 0.2° | 0.0° |
C2 | N1 | C6 | C5 | 0.4° | 0.0° |
C2 | N1 | C6 | N10 | 175.1° | 180.0° |
C6 | N1 | C2 | N3 | 0.0° | 0.0° |
C6 | N1 | C2 | H2 | 179.9° | 180.0° |
N1 | C6 | C5 | C4 | 0.6° | 0.0° |
N1 | C6 | C5 | N10 | 175.5° | 179.9° |
N1 | C6 | C5 | N7 | 179.9° | 180.0° |
C2 | N3 | C4 | C5 | 0.0° | 0.0° |
C2 | N3 | C4 | N9 | 179.8° | 179.9° |
H2 | C2 | N3 | C4 | 179.9° | 180.0° |
N3 | C4 | C5 | N9 | 179.8° | 180.0° |
N3 | C4 | C5 | C6 | 0.4° | 0.0° |
N3 | C4 | C5 | N7 | 180.0° | 180.0° |
N3 | C4 | N9 | C8 | 179.9° | 180.0° |
C4 | C5 | C6 | N7 | 179.5° | 180.0° |
C4 | C5 | C6 | N10 | 175.0° | 179.9° |
C4 | C5 | N7 | C8 | 0.2° | 0.0° |
C4 | C5 | N7 | HN7 | 179.8° | 180.0° |
C5 | C4 | N9 | C8 | 0.1° | 0.1° |
N9 | C4 | C5 | C6 | 179.5° | 180.0° |
N9 | C4 | C5 | N7 | 0.2° | 0.0° |
C4 | N9 | C8 | N7 | 0.0° | 0.1° |
C4 | N9 | C8 | H8 | 180.0° | 180.0° |
C6 | C5 | N7 | C8 | 179.4° | 180.0° |
C6 | C5 | N7 | HN7 | 0.6° | 0.0° |
N7 | C5 | C6 | N10 | 4.5° | 0.1° |
C5 | N7 | C8 | HN7 | 180.0° | 180.0° |
C5 | N7 | C8 | N9 | 0.1° | 0.1° |
C5 | N7 | C8 | H8 | 179.8° | 180.0° |
N7 | C8 | N9 | H8 | 180.0° | 179.9° |
HN7 | N7 | C8 | N9 | 179.9° | 180.0° |
HN7 | N7 | C8 | H8 | 0.1° | 0.1° |