MNN
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 | 1.39Å | Aromatic |
C1 | C7 | sing | 1.51Å | 1.55Å | |
C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.10Å | |
C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.10Å | |
C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
C4 | H4 | sing | 1.08Å | 1.10Å | |
C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.10Å | |
C6 | H6 | sing | 1.08Å | 1.10Å | |
C7 | C8 | sing | 1.47Å | 1.48Å | |
C7 | O10 | sing | 1.43Å | 1.44Å | |
C7 | H7 | sing | 1.09Å | 1.11Å | |
C8 | N9 | trip | 1.14Å | 1.16Å | |
O10 | H10 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 119.5° | 120.0° |
C2 | C1 | C7 | 120.8° | 120.0° |
C1 | C2 | C3 | 120.1° | 120.0° |
C1 | C2 | H2 | 120.2° | 120.0° |
C6 | C1 | C7 | 119.6° | 120.0° |
C1 | C6 | C5 | 120.3° | 120.0° |
C1 | C6 | H6 | 119.9° | 120.0° |
C1 | C7 | C8 | 111.0° | 109.5° |
C1 | C7 | O10 | 109.5° | 109.5° |
C1 | C7 | H7 | 108.5° | 109.5° |
C3 | C2 | H2 | 119.6° | 120.0° |
C2 | C3 | C4 | 120.0° | 120.0° |
C2 | C3 | H3 | 119.9° | 120.0° |
C4 | C3 | H3 | 120.1° | 120.0° |
C3 | C4 | C5 | 120.0° | 120.0° |
C3 | C4 | H4 | 120.1° | 120.0° |
C5 | C4 | H4 | 119.9° | 120.0° |
C4 | C5 | C6 | 120.0° | 120.0° |
C4 | C5 | H5 | 119.9° | 120.1° |
C6 | C5 | H5 | 120.0° | 119.9° |
C5 | C6 | H6 | 119.8° | 120.0° |
C8 | C7 | O10 | 109.6° | 109.5° |
C8 | C7 | H7 | 108.4° | 109.5° |
C7 | C8 | N9 | 179.2° | 180.0° |
O10 | C7 | H7 | 109.9° | 109.5° |
C7 | O10 | H10 | 109.5° | 106.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | C7 | 179.9° | 179.7° |
C1 | C2 | C3 | H2 | 180.0° | 180.0° |
C1 | C2 | C3 | C4 | 0.0° | 0.0° |
C1 | C2 | C3 | H3 | 180.0° | 180.0° |
C2 | C1 | C6 | C5 | 0.1° | 0.5° |
C2 | C1 | C6 | H6 | 179.9° | 180.0° |
C2 | C1 | C7 | C8 | 98.5° | 100.0° |
C2 | C1 | C7 | O10 | 22.6° | 140.0° |
C2 | C1 | C7 | H7 | 142.5° | 20.0° |
C6 | C1 | C2 | C3 | 0.1° | 0.3° |
C6 | C1 | C2 | H2 | 179.9° | 179.7° |
C1 | C6 | C5 | C4 | 0.0° | 0.4° |
C1 | C6 | C5 | H6 | 180.0° | 179.6° |
C1 | C6 | C5 | H5 | 180.0° | 179.7° |
C6 | C1 | C7 | C8 | 81.6° | 80.3° |
C6 | C1 | C7 | O10 | 157.3° | 39.7° |
C6 | C1 | C7 | H7 | 37.4° | 159.7° |
C7 | C1 | C2 | C3 | 180.0° | 180.0° |
C7 | C1 | C2 | H2 | 0.0° | 0.0° |
C7 | C1 | C6 | C5 | 180.0° | 179.8° |
C7 | C1 | C6 | H6 | 0.0° | 0.2° |
C1 | C7 | C8 | O10 | 121.0° | 120.0° |
C1 | C7 | C8 | H7 | 119.0° | 120.0° |
C1 | C7 | O10 | H7 | 119.1° | 120.0° |
C1 | C7 | C8 | N9 | 126.3° | 146.1° |
C1 | C7 | O10 | H10 | 180.0° | 60.0° |
C2 | C3 | C4 | H3 | 180.0° | 180.0° |
C2 | C3 | C4 | C5 | 0.1° | 0.0° |
C2 | C3 | C4 | H4 | 179.9° | 180.0° |
H2 | C2 | C3 | C4 | 180.0° | 180.0° |
H2 | C2 | C3 | H3 | 0.0° | 0.0° |
C3 | C4 | C5 | H4 | 180.0° | 180.0° |
C3 | C4 | C5 | C6 | 0.1° | 0.2° |
C3 | C4 | C5 | H5 | 179.9° | 180.0° |
H3 | C3 | C4 | C5 | 179.9° | 180.0° |
H3 | C3 | C4 | H4 | 0.1° | 0.0° |
C4 | C5 | C6 | H5 | 180.0° | 179.9° |
C4 | C5 | C6 | H6 | 180.0° | 180.0° |
H4 | C4 | C5 | C6 | 179.9° | 179.8° |
H4 | C4 | C5 | H5 | 0.1° | 0.0° |
H5 | C5 | C6 | H6 | 0.0° | 0.1° |
C8 | C7 | O10 | H7 | 119.0° | 120.0° |
C8 | C7 | O10 | H10 | 58.1° | 60.0° |
O10 | C7 | C8 | N9 | 112.7° | 93.9° |
H7 | C7 | C8 | N9 | 7.3° | 26.1° |
H7 | C7 | O10 | H10 | 60.9° | 180.0° |