8ZX
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C6 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
O2 | C7 | sing | 1.36Å | 1.40Å | |
O2 | C8 | sing | 1.43Å | 1.43Å | |
C3 | C1 | sing | 1.40Å | 1.38Å | Aromatic |
C7 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
N1 | C4 | sing | 1.35Å | 1.34Å | |
C1 | C4 | sing | 1.48Å | 1.50Å | |
C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
C5 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
C4 | O1 | doub | 1.22Å | 1.23Å | |
N1 | H1 | sing | 0.97Å | 1.00Å | |
N1 | H2 | sing | 0.97Å | 1.00Å | |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C6 | H4 | sing | 1.08Å | 1.08Å | |
C8 | H5 | sing | 1.09Å | 1.10Å | |
C8 | H6 | sing | 1.09Å | 1.10Å | |
C8 | H7 | sing | 1.09Å | 1.10Å | |
C5 | H8 | sing | 1.08Å | 1.08Å | |
C2 | H9 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C3 | C6 | C7 | 121.6° | 120.1° |
C6 | C3 | C1 | 120.2° | 119.9° |
C6 | C3 | H3 | 119.9° | 120.0° |
C3 | C6 | H4 | 119.2° | 119.9° |
C6 | C7 | O2 | 121.2° | 119.9° |
C6 | C7 | C5 | 118.1° | 120.2° |
C7 | C6 | H4 | 119.2° | 120.0° |
C7 | O2 | C8 | 125.1° | 117.0° |
O2 | C7 | C5 | 120.7° | 119.9° |
O2 | C8 | H5 | 109.5° | 109.5° |
O2 | C8 | H6 | 109.5° | 109.5° |
O2 | C8 | H7 | 109.5° | 109.5° |
C3 | C1 | C4 | 122.4° | 120.1° |
C3 | C1 | C2 | 118.3° | 119.8° |
C1 | C3 | H3 | 119.9° | 120.1° |
C7 | C5 | C2 | 120.6° | 120.1° |
C7 | C5 | H8 | 119.7° | 120.0° |
N1 | C4 | C1 | 120.4° | 120.0° |
N1 | C4 | O1 | 122.9° | 120.0° |
C4 | N1 | H1 | 120.0° | 120.0° |
C4 | N1 | H2 | 120.0° | 120.0° |
C4 | C1 | C2 | 119.2° | 120.1° |
C1 | C4 | O1 | 116.7° | 120.0° |
C1 | C2 | C5 | 121.1° | 119.9° |
C1 | C2 | H9 | 119.4° | 120.0° |
C2 | C5 | H8 | 119.7° | 120.0° |
C5 | C2 | H9 | 119.4° | 120.0° |
H1 | N1 | H2 | 120.0° | 120.0° |
H5 | C8 | H6 | 109.5° | 109.5° |
H5 | C8 | H7 | 109.5° | 109.4° |
H6 | C8 | H7 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C3 | C6 | C7 | H4 | 180.0° | 179.9° |
C3 | C6 | C7 | O2 | 179.9° | 180.0° |
C6 | C3 | C1 | H3 | 180.0° | 179.9° |
C3 | C6 | C7 | C5 | 0.3° | 0.0° |
C6 | C3 | C1 | C4 | 178.8° | 180.0° |
C6 | C3 | C1 | C2 | 0.8° | 0.3° |
C6 | C7 | O2 | C5 | 179.8° | 180.0° |
C6 | C7 | O2 | C8 | 152.1° | 180.0° |
C7 | C6 | C3 | C1 | 0.2° | 0.0° |
C6 | C7 | C5 | C2 | 0.5° | 0.2° |
C7 | C6 | C3 | H3 | 179.8° | 179.9° |
C6 | C7 | C5 | H8 | 179.5° | 179.9° |
O2 | C7 | C5 | C2 | 179.3° | 179.7° |
O2 | C7 | C6 | H4 | 0.1° | 0.1° |
C7 | O2 | C8 | H5 | 180.0° | 60.0° |
C7 | O2 | C8 | H6 | 60.0° | 60.0° |
C7 | O2 | C8 | H7 | 60.0° | 180.0° |
O2 | C7 | C5 | H8 | 0.7° | 0.0° |
C8 | O2 | C7 | C5 | 28.1° | 0.0° |
O2 | C8 | H5 | H6 | 120.0° | 120.1° |
O2 | C8 | H5 | H7 | 120.0° | 120.0° |
O2 | C8 | H6 | H7 | 120.0° | 120.0° |
C3 | C1 | C4 | N1 | 0.3° | 0.1° |
C3 | C1 | C4 | C2 | 178.1° | 179.6° |
C3 | C1 | C2 | C5 | 1.5° | 0.6° |
C3 | C1 | C4 | O1 | 178.6° | 179.7° |
C1 | C3 | C6 | H4 | 179.8° | 179.9° |
C3 | C1 | C2 | H9 | 178.4° | 179.7° |
C7 | C5 | C2 | C1 | 1.4° | 0.6° |
C7 | C5 | C2 | H8 | 180.0° | 179.7° |
C5 | C7 | C6 | H4 | 179.7° | 180.0° |
C7 | C5 | C2 | H9 | 178.6° | 179.8° |
N1 | C4 | C1 | O1 | 178.2° | 179.8° |
N1 | C4 | C1 | C2 | 177.7° | 179.7° |
C4 | N1 | H1 | H2 | 180.0° | 179.9° |
C4 | C1 | C2 | C5 | 179.7° | 179.8° |
C1 | C4 | N1 | H1 | 178.1° | 179.7° |
C1 | C4 | N1 | H2 | 1.9° | 0.2° |
C4 | C1 | C3 | H3 | 1.2° | 0.1° |
C4 | C1 | C2 | H9 | 0.3° | 0.1° |
C1 | C2 | C5 | H9 | 180.0° | 179.6° |
C2 | C1 | C4 | O1 | 0.5° | 0.1° |
C2 | C1 | C3 | H3 | 179.3° | 179.8° |
C1 | C2 | C5 | H8 | 178.6° | 179.8° |
O1 | C4 | N1 | H1 | 0.0° | 0.1° |
O1 | C4 | N1 | H2 | 180.0° | 180.0° |
H3 | C3 | C6 | H4 | 0.2° | 0.0° |
H5 | C8 | H6 | H7 | 120.0° | 119.9° |
H8 | C5 | C2 | H9 | 1.5° | 0.1° |