8NZ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
BR | C8 | sing | 1.89Å | 1.90Å | |
C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
C5 | N | sing | 1.38Å | 1.38Å | Aromatic |
C5 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
N | C4 | sing | 1.35Å | 1.37Å | Aromatic |
C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
C10 | C3 | sing | 1.47Å | 1.45Å | Aromatic |
C4 | C3 | doub | 1.36Å | 1.38Å | Aromatic |
C3 | C2 | sing | 1.47Å | 1.50Å | |
C2 | O2 | doub | 1.22Å | 1.20Å | |
C2 | O1 | sing | 1.35Å | 1.33Å | |
C4 | H1 | sing | 1.08Å | 1.08Å | |
C6 | H2 | sing | 1.08Å | 1.08Å | |
C7 | H3 | sing | 1.08Å | 1.08Å | |
O1 | H4 | sing | 0.97Å | 0.95Å | |
C9 | H5 | sing | 1.08Å | 1.08Å | |
N | H6 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C6 | C7 | C8 | 119.6° | 120.6° |
C7 | C6 | C5 | 118.6° | 119.9° |
C7 | C6 | H2 | 120.7° | 120.0° |
C6 | C7 | H3 | 120.2° | 119.7° |
C7 | C8 | BR | 119.4° | 119.9° |
C7 | C8 | C9 | 122.2° | 120.3° |
C8 | C7 | H3 | 120.2° | 119.7° |
C6 | C5 | N | 130.6° | 133.1° |
C6 | C5 | C10 | 121.7° | 119.4° |
C5 | C6 | H2 | 120.7° | 120.0° |
BR | C8 | C9 | 118.4° | 119.8° |
C8 | C9 | C10 | 118.9° | 119.6° |
C8 | C9 | H5 | 120.5° | 120.2° |
N | C5 | C10 | 107.7° | 107.5° |
C5 | N | C4 | 109.3° | 110.4° |
C5 | N | H6 | 125.4° | 124.8° |
C5 | C10 | C9 | 119.0° | 120.1° |
C5 | C10 | C3 | 106.8° | 105.9° |
N | C4 | C3 | 110.0° | 109.8° |
N | C4 | H1 | 125.0° | 125.1° |
C4 | N | H6 | 125.3° | 124.8° |
C9 | C10 | C3 | 134.2° | 133.9° |
C10 | C9 | H5 | 120.6° | 120.2° |
C10 | C3 | C4 | 106.2° | 106.4° |
C10 | C3 | C2 | 126.9° | 126.8° |
C4 | C3 | C2 | 126.9° | 126.8° |
C3 | C4 | H1 | 125.0° | 125.1° |
C3 | C2 | O2 | 124.9° | 120.0° |
C3 | C2 | O1 | 112.7° | 120.0° |
O2 | C2 | O1 | 122.4° | 120.0° |
C2 | O1 | H4 | 109.5° | 117.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C6 | C7 | C8 | H3 | 180.0° | 180.0° |
C7 | C6 | C5 | H2 | 180.0° | 179.9° |
C6 | C7 | C8 | BR | 177.6° | 180.0° |
C6 | C7 | C8 | C9 | 0.7° | 0.0° |
C7 | C6 | C5 | N | 179.9° | 180.0° |
C7 | C6 | C5 | C10 | 0.5° | 0.1° |
C8 | C7 | C6 | C5 | 0.2° | 0.0° |
C7 | C8 | BR | C9 | 178.4° | 180.0° |
C7 | C8 | C9 | C10 | 0.5° | 0.1° |
C8 | C7 | C6 | H2 | 179.7° | 180.0° |
C7 | C8 | C9 | H5 | 179.5° | 180.0° |
C6 | C5 | N | C10 | 179.4° | 179.9° |
C6 | C5 | N | C4 | 179.3° | 179.9° |
C6 | C5 | C10 | C9 | 0.8° | 0.1° |
C6 | C5 | C10 | C3 | 179.0° | 179.9° |
C5 | C6 | C7 | H3 | 179.8° | 179.9° |
C6 | C5 | N | H6 | 0.7° | 0.1° |
BR | C8 | C9 | C10 | 177.9° | 180.0° |
BR | C8 | C7 | H3 | 2.4° | 0.0° |
BR | C8 | C9 | H5 | 2.1° | 0.1° |
C8 | C9 | C10 | C5 | 0.3° | 0.1° |
C8 | C9 | C10 | H5 | 180.0° | 179.9° |
C8 | C9 | C10 | C3 | 179.4° | 179.8° |
C9 | C8 | C7 | H3 | 179.3° | 179.9° |
C5 | N | C4 | H6 | 180.0° | 180.0° |
N | C5 | C10 | C9 | 179.7° | 180.0° |
N | C5 | C10 | C3 | 0.5° | 0.2° |
C5 | N | C4 | C3 | 0.3° | 0.2° |
C5 | N | C4 | H1 | 179.6° | 179.9° |
N | C5 | C6 | H2 | 0.1° | 0.1° |
C10 | C5 | N | C4 | 0.1° | 0.0° |
C5 | C10 | C9 | C3 | 179.7° | 179.7° |
C5 | C10 | C3 | C4 | 0.7° | 0.3° |
C5 | C10 | C3 | C2 | 177.3° | 180.0° |
C10 | C5 | C6 | H2 | 179.5° | 180.0° |
C5 | C10 | C9 | H5 | 179.7° | 180.0° |
C10 | C5 | N | H6 | 179.9° | 180.0° |
N | C4 | C3 | C10 | 0.7° | 0.3° |
N | C4 | C3 | H1 | 180.0° | 179.9° |
N | C4 | C3 | C2 | 177.4° | 180.0° |
C9 | C10 | C3 | C4 | 179.6° | 180.0° |
C9 | C10 | C3 | C2 | 2.4° | 0.2° |
C10 | C3 | C4 | C2 | 178.0° | 179.7° |
C10 | C3 | C2 | O2 | 3.4° | 0.3° |
C10 | C3 | C2 | O1 | 176.2° | 180.0° |
C10 | C3 | C4 | H1 | 179.3° | 179.8° |
C3 | C10 | C9 | H5 | 0.6° | 0.3° |
C4 | C3 | C2 | O2 | 174.3° | 180.0° |
C4 | C3 | C2 | O1 | 6.2° | 0.3° |
C3 | C4 | N | H6 | 179.7° | 179.8° |
C3 | C2 | O2 | O1 | 179.5° | 179.7° |
C2 | C3 | C4 | H1 | 2.6° | 0.0° |
C3 | C2 | O1 | H4 | 179.6° | 179.7° |
O2 | C2 | O1 | H4 | 0.0° | 0.1° |
H1 | C4 | N | H6 | 0.3° | 0.1° |
H2 | C6 | C7 | H3 | 0.2° | 0.0° |