SNO
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
C1 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
C1 | N1 | sing | 1.48Å | 1.49Å | |
C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
C2 | H22 | sing | 1.08Å | 1.10Å | |
C3 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
C3 | H33 | sing | 1.08Å | 1.10Å | |
C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
C4 | C7 | sing | 1.51Å | 1.49Å | |
C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
C5 | H55 | sing | 1.08Å | 1.10Å | |
C6 | H66 | sing | 1.08Å | 1.10Å | |
C7 | C8 | sing | 1.53Å | 1.45Å | |
C7 | O3 | sing | 1.43Å | 1.43Å | |
C7 | H77 | sing | 1.09Å | 1.11Å | |
C8 | O3 | sing | 1.43Å | 1.44Å | |
C8 | H81 | sing | 1.09Å | 1.11Å | |
C8 | H82 | sing | 1.09Å | 1.11Å | |
N1 | O1 | sing | 1.22Å | 1.23Å | |
N1 | O2 | doub | 1.22Å | 1.23Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 121.6° | 120.0° |
C2 | C1 | N1 | 118.9° | 120.0° |
C1 | C2 | C3 | 118.7° | 120.0° |
C1 | C2 | H22 | 120.5° | 120.0° |
C6 | C1 | N1 | 119.5° | 120.0° |
C1 | C6 | C5 | 119.0° | 120.0° |
C1 | C6 | H66 | 120.4° | 120.0° |
C1 | N1 | O1 | 118.3° | 120.0° |
C1 | N1 | O2 | 118.6° | 120.0° |
C3 | C2 | H22 | 120.9° | 120.0° |
C2 | C3 | C4 | 121.2° | 120.0° |
C2 | C3 | H33 | 118.9° | 120.0° |
C4 | C3 | H33 | 119.8° | 120.0° |
C3 | C4 | C5 | 118.9° | 120.0° |
C3 | C4 | C7 | 121.6° | 120.0° |
C5 | C4 | C7 | 119.5° | 120.0° |
C4 | C5 | C6 | 120.6° | 120.0° |
C4 | C5 | H55 | 119.6° | 120.0° |
C4 | C7 | C8 | 121.1° | 117.8° |
C4 | C7 | O3 | 117.9° | 117.8° |
C4 | C7 | H77 | 90.6° | 115.7° |
C6 | C5 | H55 | 119.8° | 120.0° |
C5 | C6 | H66 | 120.6° | 119.9° |
C8 | C7 | O3 | 59.9° | 57.7° |
C8 | C7 | H77 | 133.7° | 117.8° |
C7 | C8 | O3 | 59.6° | 57.6° |
C7 | C8 | H81 | 135.3° | 117.8° |
C7 | C8 | H82 | 135.2° | 117.8° |
O3 | C7 | H77 | 136.5° | 117.8° |
C7 | O3 | C8 | 60.6° | 64.7° |
O3 | C8 | H81 | 135.2° | 117.8° |
O3 | C8 | H82 | 135.3° | 117.8° |
H81 | C8 | H82 | 70.2° | 115.7° |
O1 | N1 | O2 | 123.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | N1 | 180.0° | 179.7° |
C1 | C2 | C3 | H22 | 180.0° | 180.0° |
C1 | C2 | C3 | C4 | 0.1° | 0.0° |
C1 | C2 | C3 | H33 | 179.9° | 180.0° |
C2 | C1 | C6 | C5 | 0.0° | 0.4° |
C2 | C1 | C6 | H66 | 180.0° | 180.0° |
C2 | C1 | N1 | O1 | 0.0° | 0.0° |
C2 | C1 | N1 | O2 | 180.0° | 179.7° |
C6 | C1 | C2 | C3 | 0.1° | 0.2° |
C6 | C1 | C2 | H22 | 179.9° | 179.7° |
C1 | C6 | C5 | C4 | 0.1° | 0.4° |
C1 | C6 | C5 | H66 | 180.0° | 179.6° |
C1 | C6 | C5 | H55 | 179.9° | 179.7° |
C6 | C1 | N1 | O1 | 180.0° | 179.8° |
C6 | C1 | N1 | O2 | 0.0° | 0.5° |
N1 | C1 | C2 | C3 | 179.9° | 180.0° |
N1 | C1 | C2 | H22 | 0.1° | 0.0° |
N1 | C1 | C6 | C5 | 180.0° | 179.8° |
N1 | C1 | C6 | H66 | 0.0° | 0.2° |
C1 | N1 | O1 | O2 | 180.0° | 179.7° |
C2 | C3 | C4 | H33 | 180.0° | 180.0° |
C2 | C3 | C4 | C5 | 0.0° | 0.1° |
C2 | C3 | C4 | C7 | 179.8° | 180.0° |
H22 | C2 | C3 | C4 | 179.9° | 180.0° |
H22 | C2 | C3 | H33 | 0.2° | 0.1° |
C3 | C4 | C5 | C7 | 179.8° | 180.0° |
C3 | C4 | C5 | C6 | 0.1° | 0.1° |
C3 | C4 | C5 | H55 | 179.9° | 180.0° |
C3 | C4 | C7 | C8 | 27.9° | 101.4° |
C3 | C4 | C7 | O3 | 42.0° | 167.5° |
C3 | C4 | C7 | H77 | 172.3° | 45.6° |
H33 | C3 | C4 | C5 | 180.0° | 180.0° |
H33 | C3 | C4 | C7 | 0.2° | 0.0° |
C4 | C5 | C6 | H55 | 180.0° | 179.9° |
C4 | C5 | C6 | H66 | 179.9° | 180.0° |
C5 | C4 | C7 | C8 | 151.9° | 78.6° |
C5 | C4 | C7 | O3 | 138.2° | 12.5° |
C5 | C4 | C7 | H77 | 7.5° | 134.4° |
C7 | C4 | C5 | C6 | 180.0° | 179.9° |
C7 | C4 | C5 | H55 | 0.1° | 0.0° |
C4 | C7 | C8 | O3 | 106.4° | 106.9° |
C4 | C7 | C8 | H77 | 126.4° | 146.2° |
C4 | C7 | O3 | H77 | 125.1° | 146.3° |
C4 | C7 | C8 | H81 | 18.9° | 146.3° |
C4 | C7 | C8 | H82 | 128.3° | 0.0° |
H55 | C5 | C6 | H66 | 0.1° | 0.1° |
C8 | C7 | O3 | H77 | 123.3° | 106.9° |
C7 | C8 | O3 | H81 | 125.3° | 106.8° |
C7 | C8 | O3 | H82 | 125.2° | 106.8° |
C7 | C8 | H81 | H82 | 135.1° | 146.9° |
H77 | C7 | C8 | H81 | 107.5° | 0.1° |
H77 | C7 | C8 | H82 | 1.9° | 146.2° |
O3 | C8 | H81 | H82 | 135.1° | 147.1° |