QI6
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N | C | sing | 1.39Å | 1.35Å | |
N1 | C | doub | 1.31Å | 1.28Å | Aromatic |
N1 | N2 | sing | 1.40Å | 1.38Å | Aromatic |
C | C3 | sing | 1.47Å | 1.47Å | Aromatic |
N2 | N3 | sing | 1.40Å | 1.34Å | Aromatic |
N2 | C1 | sing | 1.37Å | 1.36Å | Aromatic |
C3 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
C3 | C2 | doub | 1.41Å | 1.40Å | Aromatic |
C4 | C5 | doub | 1.37Å | 1.39Å | Aromatic |
N3 | C9 | doub | 1.31Å | 1.33Å | Aromatic |
C1 | C2 | sing | 1.47Å | 1.43Å | Aromatic |
C1 | C8 | doub | 1.38Å | 1.36Å | Aromatic |
C2 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
C7 | C6 | doub | 1.37Å | 1.38Å | Aromatic |
C4 | H1 | sing | 1.08Å | 1.08Å | |
C5 | H2 | sing | 1.08Å | 1.08Å | |
C6 | H3 | sing | 1.08Å | 1.08Å | |
C8 | H5 | sing | 1.08Å | 1.08Å | |
N | H6 | sing | 0.97Å | 1.00Å | |
N | H7 | sing | 0.97Å | 1.00Å | |
C7 | H8 | sing | 1.08Å | 1.08Å | |
C9 | H9 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N | C | N1 | 111.8° | 119.8° |
N | C | C3 | 122.0° | 119.9° |
C | N | H6 | 109.5° | 120.0° |
C | N | H7 | 109.4° | 120.1° |
C | N1 | N2 | 113.2° | 122.7° |
N1 | C | C3 | 126.1° | 120.3° |
N1 | N2 | N3 | 119.1° | 131.8° |
N1 | N2 | C1 | 128.9° | 120.9° |
C | C3 | C4 | 123.1° | 121.8° |
C | C3 | C2 | 117.3° | 118.6° |
N3 | N2 | C1 | 112.0° | 107.3° |
N2 | N3 | C9 | 103.7° | 108.9° |
N2 | C1 | C2 | 116.4° | 119.2° |
N2 | C1 | C8 | 107.0° | 107.4° |
C4 | C3 | C2 | 119.6° | 119.5° |
C3 | C4 | C5 | 119.9° | 119.5° |
C3 | C4 | H1 | 120.1° | 120.2° |
C3 | C2 | C1 | 118.0° | 118.2° |
C3 | C2 | C7 | 119.7° | 119.7° |
C4 | C5 | C6 | 120.3° | 120.9° |
C5 | C4 | H1 | 120.0° | 120.3° |
C4 | C5 | H2 | 119.8° | 119.6° |
N3 | C9 | C8 | 113.1° | 108.8° |
N3 | C9 | H9 | 123.4° | 125.6° |
C2 | C1 | C8 | 136.5° | 133.4° |
C1 | C2 | C7 | 122.3° | 122.1° |
C1 | C8 | C9 | 104.2° | 107.6° |
C1 | C8 | H5 | 127.9° | 126.2° |
C2 | C7 | C6 | 120.0° | 119.6° |
C2 | C7 | H8 | 120.0° | 120.2° |
C5 | C6 | C7 | 120.4° | 120.8° |
C6 | C5 | H2 | 119.8° | 119.5° |
C5 | C6 | H3 | 119.8° | 119.6° |
C9 | C8 | H5 | 127.9° | 126.2° |
C8 | C9 | H9 | 123.5° | 125.6° |
C7 | C6 | H3 | 119.8° | 119.6° |
C6 | C7 | H8 | 120.0° | 120.2° |
H6 | N | H7 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N | C | N1 | C3 | 177.6° | 179.9° |
N | C | N1 | N2 | 177.7° | 179.7° |
N | C | C3 | C4 | 0.5° | 0.1° |
N | C | C3 | C2 | 178.5° | 179.3° |
C | N | H6 | H7 | 120.0° | 180.0° |
C | N1 | N2 | N3 | 177.2° | 180.0° |
C | N1 | N2 | C1 | 1.4° | 0.0° |
N1 | C | C3 | C4 | 178.0° | 180.0° |
N1 | C | C3 | C2 | 1.1° | 0.6° |
N1 | C | N | H6 | 0.0° | 180.0° |
N1 | C | N | H7 | 120.0° | 0.0° |
N2 | N1 | C | C3 | 0.1° | 0.3° |
N1 | N2 | N3 | C1 | 178.8° | 180.0° |
N1 | N2 | N3 | C9 | 179.1° | 179.9° |
N1 | N2 | C1 | C2 | 1.7° | 0.0° |
N1 | N2 | C1 | C8 | 178.9° | 179.7° |
C | C3 | C4 | C2 | 179.0° | 179.4° |
C | C3 | C4 | C5 | 179.7° | 179.4° |
C | C3 | C2 | C1 | 0.7° | 0.6° |
C | C3 | C2 | C7 | 179.3° | 179.5° |
C | C3 | C4 | H1 | 0.3° | 0.6° |
C3 | C | N | H6 | 177.7° | 0.1° |
C3 | C | N | H7 | 62.3° | 180.0° |
N3 | N2 | C1 | C2 | 176.9° | 180.0° |
N3 | N2 | C1 | C8 | 0.3° | 0.3° |
N2 | N3 | C9 | C8 | 0.2° | 0.1° |
N2 | N3 | C9 | H9 | 179.8° | 179.8° |
N2 | C1 | C2 | C3 | 0.5° | 0.4° |
C1 | N2 | N3 | C9 | 0.3° | 0.1° |
N2 | C1 | C2 | C8 | 176.1° | 179.6° |
N2 | C1 | C2 | C7 | 179.5° | 179.7° |
N2 | C1 | C8 | C9 | 0.1° | 0.3° |
N2 | C1 | C8 | H5 | 179.9° | 179.7° |
C3 | C4 | C5 | H1 | 180.0° | 180.0° |
C4 | C3 | C2 | C1 | 178.3° | 180.0° |
C4 | C3 | C2 | C7 | 1.7° | 0.0° |
C3 | C4 | C5 | C6 | 1.0° | 0.0° |
C3 | C4 | C5 | H2 | 179.0° | 179.9° |
C2 | C3 | C4 | C5 | 0.7° | 0.0° |
C3 | C2 | C1 | C7 | 180.0° | 179.9° |
C3 | C2 | C1 | C8 | 176.6° | 180.0° |
C3 | C2 | C7 | C6 | 0.9° | 0.0° |
C2 | C3 | C4 | H1 | 179.3° | 180.0° |
C3 | C2 | C7 | H8 | 179.0° | 180.0° |
C4 | C5 | C6 | H2 | 180.0° | 179.9° |
C4 | C5 | C6 | C7 | 1.7° | 0.1° |
C4 | C5 | C6 | H3 | 178.3° | 180.0° |
N3 | C9 | C8 | C1 | 0.1° | 0.3° |
N3 | C9 | C8 | H9 | 180.0° | 179.7° |
N3 | C9 | C8 | H5 | 180.0° | 179.8° |
C2 | C1 | C8 | C9 | 176.2° | 180.0° |
C1 | C2 | C7 | C6 | 179.1° | 180.0° |
C2 | C1 | C8 | H5 | 3.8° | 0.1° |
C1 | C2 | C7 | H8 | 1.0° | 0.1° |
C8 | C1 | C2 | C7 | 3.4° | 0.1° |
C1 | C8 | C9 | H5 | 180.0° | 179.9° |
C1 | C8 | C9 | H9 | 180.0° | 180.0° |
C2 | C7 | C6 | C5 | 0.7° | 0.1° |
C2 | C7 | C6 | H8 | 180.0° | 179.9° |
C2 | C7 | C6 | H3 | 179.3° | 180.0° |
C5 | C6 | C7 | H3 | 180.0° | 180.0° |
C6 | C5 | C4 | H1 | 179.0° | 180.0° |
C5 | C6 | C7 | H8 | 179.3° | 180.0° |
C7 | C6 | C5 | H2 | 178.3° | 179.9° |
H1 | C4 | C5 | H2 | 1.0° | 0.1° |
H2 | C5 | C6 | H3 | 1.7° | 0.1° |
H3 | C6 | C7 | H8 | 0.7° | 0.1° |
H5 | C8 | C9 | H9 | 0.0° | 0.1° |