1P8
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
BR1 | C2 | sing | 1.89Å | 1.89Å | |
C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
C2 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
C11 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
C5 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
C5 | C6 | sing | 1.51Å | 1.51Å | |
C10 | N9 | sing | 1.40Å | 1.40Å | |
C6 | C7 | sing | 1.51Å | 1.51Å | |
N9 | C7 | sing | 1.34Å | 1.35Å | |
C7 | O8 | doub | 1.21Å | 1.22Å | |
C6 | H1 | sing | 1.09Å | 1.10Å | |
C6 | H2 | sing | 1.09Å | 1.10Å | |
N9 | H3 | sing | 0.97Å | 1.00Å | |
C11 | H4 | sing | 1.08Å | 1.08Å | |
C4 | H5 | sing | 1.08Å | 1.08Å | |
C3 | H6 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
BR1 | C2 | C3 | 118.3° | 119.8° |
BR1 | C2 | C11 | 120.2° | 119.8° |
C2 | C3 | C4 | 119.4° | 119.8° |
C3 | C2 | C11 | 121.5° | 120.4° |
C2 | C3 | H6 | 120.3° | 120.1° |
C3 | C4 | C5 | 119.6° | 119.9° |
C3 | C4 | H5 | 120.2° | 120.1° |
C4 | C3 | H6 | 120.3° | 120.1° |
C2 | C11 | C10 | 119.1° | 120.1° |
C2 | C11 | H4 | 120.4° | 120.0° |
C4 | C5 | C10 | 121.6° | 120.8° |
C4 | C5 | C6 | 132.1° | 132.9° |
C5 | C4 | H5 | 120.2° | 120.0° |
C11 | C10 | C5 | 118.7° | 119.0° |
C11 | C10 | N9 | 131.2° | 130.8° |
C10 | C11 | H4 | 120.4° | 120.0° |
C10 | C5 | C6 | 106.3° | 106.3° |
C5 | C10 | N9 | 110.1° | 110.3° |
C5 | C6 | C7 | 104.6° | 104.1° |
C5 | C6 | H1 | 110.7° | 110.5° |
C5 | C6 | H2 | 110.7° | 110.6° |
C10 | N9 | C7 | 112.1° | 112.2° |
C10 | N9 | H3 | 123.9° | 123.9° |
C6 | C7 | N9 | 106.9° | 107.1° |
C6 | C7 | O8 | 125.9° | 126.4° |
C7 | C6 | H1 | 110.7° | 110.5° |
C7 | C6 | H2 | 110.7° | 110.5° |
N9 | C7 | O8 | 127.1° | 126.4° |
C7 | N9 | H3 | 123.9° | 123.9° |
H1 | C6 | H2 | 109.5° | 110.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
BR1 | C2 | C3 | C11 | 179.6° | 180.0° |
BR1 | C2 | C3 | C4 | 179.6° | 179.8° |
BR1 | C2 | C11 | C10 | 179.9° | 179.9° |
BR1 | C2 | C11 | H4 | 0.1° | 0.0° |
BR1 | C2 | C3 | H6 | 0.4° | 0.0° |
C2 | C3 | C4 | H6 | 180.0° | 179.8° |
C2 | C3 | C4 | C5 | 0.3° | 0.2° |
C3 | C2 | C11 | C10 | 0.5° | 0.1° |
C3 | C2 | C11 | H4 | 179.6° | 180.0° |
C2 | C3 | C4 | H5 | 179.7° | 179.8° |
C4 | C3 | C2 | C11 | 0.8° | 0.1° |
C3 | C4 | C5 | H5 | 180.0° | 180.0° |
C3 | C4 | C5 | C10 | 0.4° | 0.0° |
C3 | C4 | C5 | C6 | 179.8° | 179.9° |
C2 | C11 | C10 | H4 | 180.0° | 179.9° |
C2 | C11 | C10 | C5 | 0.3° | 0.3° |
C2 | C11 | C10 | N9 | 179.8° | 180.0° |
C11 | C2 | C3 | H6 | 179.2° | 180.0° |
C4 | C5 | C10 | C11 | 0.7° | 0.2° |
C4 | C5 | C10 | C6 | 179.5° | 180.0° |
C4 | C5 | C10 | N9 | 179.4° | 180.0° |
C4 | C5 | C6 | C7 | 179.8° | 179.8° |
C4 | C5 | C6 | H1 | 61.0° | 61.2° |
C4 | C5 | C6 | H2 | 60.6° | 61.5° |
C5 | C4 | C3 | H6 | 179.7° | 180.0° |
C11 | C10 | C5 | N9 | 179.9° | 179.8° |
C11 | C10 | C5 | C6 | 179.8° | 179.8° |
C11 | C10 | N9 | C7 | 179.3° | 179.9° |
C11 | C10 | N9 | H3 | 0.7° | 0.0° |
C10 | C5 | C6 | C7 | 0.3° | 0.1° |
C5 | C10 | N9 | C7 | 0.6° | 0.2° |
C10 | C5 | C6 | H1 | 119.5° | 118.8° |
C10 | C5 | C6 | H2 | 118.9° | 118.6° |
C5 | C10 | N9 | H3 | 179.4° | 179.8° |
C5 | C10 | C11 | H4 | 179.7° | 179.8° |
C10 | C5 | C4 | H5 | 179.6° | 180.0° |
C6 | C5 | C10 | N9 | 0.1° | 0.0° |
C5 | C6 | C7 | H1 | 119.2° | 118.6° |
C5 | C6 | C7 | H2 | 119.2° | 118.8° |
C5 | C6 | C7 | N9 | 0.7° | 0.2° |
C5 | C6 | C7 | O8 | 180.0° | 180.0° |
C5 | C6 | H1 | H2 | 122.3° | 122.7° |
C6 | C5 | C4 | H5 | 0.2° | 0.0° |
C10 | N9 | C7 | C6 | 0.8° | 0.2° |
C10 | N9 | C7 | H3 | 180.0° | 179.9° |
C10 | N9 | C7 | O8 | 179.9° | 180.0° |
N9 | C10 | C11 | H4 | 0.2° | 0.1° |
C6 | C7 | N9 | O8 | 179.3° | 179.8° |
C7 | C6 | H1 | H2 | 122.3° | 122.6° |
C6 | C7 | N9 | H3 | 179.2° | 179.7° |
N9 | C7 | C6 | H1 | 119.9° | 118.9° |
N9 | C7 | C6 | H2 | 118.5° | 118.6° |
O8 | C7 | C6 | H1 | 60.8° | 61.4° |
O8 | C7 | C6 | H2 | 60.8° | 61.2° |
O8 | C7 | N9 | H3 | 0.2° | 0.1° |
H5 | C4 | C3 | H6 | 0.4° | 0.0° |