Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C4 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
C4 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
C14 | C5 | sing | 1.38Å | 1.40Å | |
C14 | C13 | sing | 1.51Å | 1.51Å | Aromatic |
C5 | C6 | doub | 1.38Å | 1.39Å | |
C6 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
C11 | C7 | doub | 1.38Å | 1.40Å | |
C7 | C8 | sing | 1.51Å | 1.52Å | Aromatic |
C13 | N1 | sing | 1.46Å | 1.47Å | |
N1 | N2 | doub | 1.12Å | 1.31Å | Aromatic |
N2 | N3 | doub | 1.12Å | 1.28Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C11 | H11 | sing | 1.08Å | 1.08Å | |
C8 | H81 | sing | 1.09Å | 1.10Å | |
C8 | H82 | sing | 1.09Å | 1.10Å | |
C8 | H83 | sing | 1.09Å | 1.10Å | |
C13 | H131 | sing | 1.09Å | 1.10Å | |
C13 | H132 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C14 | C4 | C7 | 118.3° | 120.0° |
C4 | C14 | C5 | 120.9° | 120.0° |
C4 | C14 | C13 | 118.0° | 120.0° |
C14 | C4 | H4 | 120.8° | 120.0° |
C4 | C7 | C11 | 121.5° | 120.0° |
C4 | C7 | C8 | 119.1° | 120.0° |
C7 | C4 | H4 | 120.9° | 120.0° |
C5 | C14 | C13 | 121.1° | 120.0° |
C14 | C5 | C6 | 120.5° | 120.0° |
C14 | C5 | H5 | 119.8° | 119.9° |
C14 | C13 | N1 | 109.5° | 109.5° |
C14 | C13 | H131 | 109.4° | 109.5° |
C14 | C13 | H132 | 109.5° | 109.5° |
C5 | C6 | C11 | 118.7° | 120.0° |
C6 | C5 | H5 | 119.7° | 120.0° |
C5 | C6 | H6 | 120.6° | 120.0° |
C6 | C11 | C7 | 120.1° | 120.0° |
C11 | C6 | H6 | 120.6° | 120.0° |
C6 | C11 | H11 | 119.9° | 120.0° |
C11 | C7 | C8 | 119.4° | 120.0° |
C7 | C11 | H11 | 120.0° | 120.0° |
C7 | C8 | H81 | 109.5° | 109.4° |
C7 | C8 | H82 | 109.5° | 109.5° |
C7 | C8 | H83 | 109.5° | 109.5° |
C13 | N1 | N2 | 119.6° | 120.0° |
N1 | C13 | H131 | 109.4° | 109.5° |
N1 | C13 | H132 | 109.4° | 109.5° |
N1 | N2 | N3 | 179.2° | 179.9° |
H81 | C8 | H82 | 109.5° | 109.4° |
H81 | C8 | H83 | 109.5° | 109.5° |
H82 | C8 | H83 | 109.5° | 109.5° |
H131 | C13 | H132 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C14 | C4 | C7 | H4 | 180.0° | 179.8° |
C4 | C14 | C5 | C13 | 179.8° | 180.0° |
C4 | C14 | C5 | C6 | 0.2° | 0.0° |
C14 | C4 | C7 | C11 | 0.2° | 0.1° |
C14 | C4 | C7 | C8 | 179.9° | 180.0° |
C4 | C14 | C13 | N1 | 101.7° | 90.0° |
C4 | C14 | C5 | H5 | 179.8° | 180.0° |
C4 | C14 | C13 | H131 | 18.2° | 150.0° |
C4 | C14 | C13 | H132 | 138.3° | 30.1° |
C7 | C4 | C14 | C5 | 0.1° | 0.0° |
C7 | C4 | C14 | C13 | 179.9° | 180.0° |
C4 | C7 | C11 | C6 | 0.3° | 0.2° |
C4 | C7 | C11 | C8 | 179.9° | 179.9° |
C4 | C7 | C11 | H11 | 179.6° | 179.9° |
C4 | C7 | C8 | H81 | 64.4° | 90.0° |
C4 | C7 | C8 | H82 | 55.6° | 150.0° |
C4 | C7 | C8 | H83 | 175.6° | 30.0° |
C14 | C5 | C6 | H5 | 180.0° | 179.9° |
C14 | C5 | C6 | C11 | 0.1° | 0.1° |
C5 | C14 | C13 | N1 | 78.4° | 90.0° |
C5 | C14 | C4 | H4 | 179.9° | 179.7° |
C14 | C5 | C6 | H6 | 179.9° | 180.0° |
C5 | C14 | C13 | H131 | 161.6° | 30.0° |
C5 | C14 | C13 | H132 | 41.6° | 150.0° |
C13 | C14 | C5 | C6 | 180.0° | 180.0° |
C14 | C13 | N1 | H131 | 120.0° | 120.1° |
C14 | C13 | N1 | H132 | 120.0° | 120.0° |
C14 | C13 | N1 | N2 | 61.6° | 120.0° |
C13 | C14 | C4 | H4 | 0.1° | 0.2° |
C13 | C14 | C5 | H5 | 0.1° | 0.1° |
C14 | C13 | H131 | H132 | 120.0° | 120.0° |
C5 | C6 | C11 | H6 | 180.0° | 179.9° |
C5 | C6 | C11 | C7 | 0.2° | 0.1° |
C5 | C6 | C11 | H11 | 179.8° | 179.9° |
C6 | C11 | C7 | H11 | 180.0° | 179.8° |
C6 | C11 | C7 | C8 | 179.8° | 179.9° |
C11 | C6 | C5 | H5 | 179.9° | 180.0° |
C11 | C7 | C4 | H4 | 179.8° | 179.7° |
C7 | C11 | C6 | H6 | 179.8° | 179.9° |
C11 | C7 | C8 | H81 | 115.8° | 90.0° |
C11 | C7 | C8 | H82 | 124.2° | 29.9° |
C11 | C7 | C8 | H83 | 4.2° | 149.9° |
C8 | C7 | C4 | H4 | 0.1° | 0.2° |
C8 | C7 | C11 | H11 | 0.3° | 0.2° |
C7 | C8 | H81 | H82 | 120.0° | 120.0° |
C7 | C8 | H81 | H83 | 120.0° | 120.0° |
C7 | C8 | H82 | H83 | 120.0° | 120.1° |
C13 | N1 | N2 | N3 | 4.5° | 30.3° |
N1 | C13 | H131 | H132 | 120.0° | 119.9° |
N2 | N1 | C13 | H131 | 178.5° | 0.1° |
N2 | N1 | C13 | H132 | 58.5° | 120.0° |
H5 | C5 | C6 | H6 | 0.1° | 0.0° |
H6 | C6 | C11 | H11 | 0.2° | 0.1° |
H81 | C8 | H82 | H83 | 120.0° | 120.0° |