MFE
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
CL1 | C2 | sing | 1.74Å | 1.77Å | |
C2 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
C5 | C8 | sing | 1.51Å | 1.54Å | |
C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
C8 | N9 | sing | 1.47Å | 1.45Å | |
C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
N11 | C12 | doub | 1.32Å | 1.35Å | Aromatic |
N11 | C10 | sing | 1.33Å | 1.32Å | Aromatic |
C12 | N13 | sing | 1.31Å | 1.34Å | Aromatic |
N9 | C10 | sing | 1.38Å | 1.45Å | |
C10 | C19 | doub | 1.42Å | 1.44Å | Aromatic |
N13 | C14 | doub | 1.34Å | 1.38Å | Aromatic |
C19 | C14 | sing | 1.42Å | 1.38Å | Aromatic |
C19 | C18 | sing | 1.40Å | 1.43Å | Aromatic |
C14 | C15 | sing | 1.40Å | 1.43Å | Aromatic |
C18 | C17 | doub | 1.36Å | 1.39Å | Aromatic |
C15 | C16 | doub | 1.36Å | 1.40Å | Aromatic |
C17 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
C3 | H31 | sing | 1.08Å | 1.08Å | |
C4 | H41 | sing | 1.08Å | 1.08Å | |
C6 | H61 | sing | 1.08Å | 1.08Å | |
C7 | H71 | sing | 1.08Å | 1.08Å | |
C8 | H81 | sing | 1.09Å | 1.10Å | |
C8 | H82 | sing | 1.09Å | 1.10Å | |
C12 | H121 | sing | 1.08Å | 1.08Å | |
C15 | H151 | sing | 1.08Å | 1.08Å | |
C16 | H161 | sing | 1.08Å | 1.08Å | |
C17 | H171 | sing | 1.08Å | 1.08Å | |
C18 | H181 | sing | 1.08Å | 1.08Å | |
N9 | H91 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C4 | C3 | C2 | 118.9° | 120.0° |
C3 | C4 | C5 | 120.8° | 120.0° |
C4 | C3 | H31 | 120.5° | 120.0° |
C3 | C4 | H41 | 119.6° | 120.0° |
C3 | C2 | CL1 | 119.2° | 120.0° |
C3 | C2 | C7 | 121.1° | 120.0° |
C2 | C3 | H31 | 120.5° | 120.0° |
C4 | C5 | C8 | 119.0° | 120.0° |
C4 | C5 | C6 | 119.9° | 120.0° |
C5 | C4 | H41 | 119.6° | 120.0° |
CL1 | C2 | C7 | 119.7° | 120.0° |
C2 | C7 | C6 | 119.5° | 119.9° |
C2 | C7 | H71 | 120.3° | 120.0° |
C8 | C5 | C6 | 121.0° | 120.0° |
C5 | C8 | N9 | 113.9° | 109.5° |
C5 | C8 | H81 | 108.4° | 109.5° |
C5 | C8 | H82 | 108.4° | 109.5° |
C5 | C6 | C7 | 119.7° | 120.0° |
C5 | C6 | H61 | 120.2° | 120.0° |
C8 | N9 | C10 | 121.1° | 120.0° |
N9 | C8 | H81 | 108.4° | 109.5° |
N9 | C8 | H82 | 108.3° | 109.5° |
C8 | N9 | H91 | 106.5° | 120.0° |
C7 | C6 | H61 | 120.1° | 120.0° |
C6 | C7 | H71 | 120.2° | 120.0° |
C12 | N11 | C10 | 121.7° | 121.5° |
N11 | C12 | N13 | 121.9° | 123.0° |
N11 | C12 | H121 | 119.1° | 118.5° |
N11 | C10 | N9 | 120.3° | 120.9° |
N11 | C10 | C19 | 118.8° | 118.2° |
C12 | N13 | C14 | 119.5° | 120.4° |
N13 | C12 | H121 | 119.1° | 118.5° |
N9 | C10 | C19 | 120.8° | 120.9° |
C10 | N9 | H91 | 106.5° | 120.0° |
C10 | C19 | C14 | 118.1° | 118.2° |
C10 | C19 | C18 | 122.4° | 122.2° |
N13 | C14 | C19 | 119.9° | 118.7° |
N13 | C14 | C15 | 120.3° | 122.0° |
C14 | C19 | C18 | 119.6° | 119.7° |
C19 | C14 | C15 | 119.8° | 119.3° |
C19 | C18 | C17 | 120.5° | 119.5° |
C19 | C18 | H181 | 119.8° | 120.2° |
C14 | C15 | C16 | 119.9° | 119.6° |
C14 | C15 | H151 | 120.0° | 120.2° |
C18 | C17 | C16 | 119.9° | 121.0° |
C18 | C17 | H171 | 120.0° | 119.5° |
C17 | C18 | H181 | 119.7° | 120.3° |
C15 | C16 | C17 | 120.4° | 121.0° |
C16 | C15 | H151 | 120.0° | 120.3° |
C15 | C16 | H161 | 119.8° | 119.5° |
C17 | C16 | H161 | 119.8° | 119.5° |
C16 | C17 | H171 | 120.0° | 119.5° |
H81 | C8 | H82 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C4 | C3 | C2 | H31 | 180.0° | 180.0° |
C3 | C4 | C5 | H41 | 180.0° | 180.0° |
C4 | C3 | C2 | CL1 | 179.2° | 179.7° |
C4 | C3 | C2 | C7 | 1.0° | 0.0° |
C3 | C4 | C5 | C8 | 178.8° | 180.0° |
C3 | C4 | C5 | C6 | 0.4° | 0.0° |
C2 | C3 | C4 | C5 | 0.3° | 0.0° |
C3 | C2 | CL1 | C7 | 179.8° | 179.7° |
C3 | C2 | C7 | C6 | 1.0° | 0.1° |
C2 | C3 | C4 | H41 | 179.7° | 180.0° |
C3 | C2 | C7 | H71 | 179.0° | 180.0° |
C4 | C5 | C8 | C6 | 178.4° | 180.0° |
C4 | C5 | C8 | N9 | 156.8° | 90.0° |
C4 | C5 | C6 | C7 | 0.5° | 0.1° |
C5 | C4 | C3 | H31 | 179.7° | 180.0° |
C4 | C5 | C6 | H61 | 179.6° | 180.0° |
C4 | C5 | C8 | H81 | 82.6° | 150.0° |
C4 | C5 | C8 | H82 | 36.1° | 30.0° |
CL1 | C2 | C7 | C6 | 179.2° | 179.8° |
CL1 | C2 | C3 | H31 | 0.8° | 0.3° |
CL1 | C2 | C7 | H71 | 0.8° | 0.3° |
C2 | C7 | C6 | C5 | 0.2° | 0.1° |
C2 | C7 | C6 | H71 | 180.0° | 179.9° |
C7 | C2 | C3 | H31 | 179.0° | 180.0° |
C2 | C7 | C6 | H61 | 179.8° | 180.0° |
C5 | C8 | N9 | H81 | 120.7° | 120.0° |
C5 | C8 | N9 | H82 | 120.7° | 120.0° |
C8 | C5 | C6 | C7 | 178.8° | 179.9° |
C5 | C8 | N9 | C10 | 109.1° | 180.0° |
C8 | C5 | C4 | H41 | 1.2° | 0.0° |
C8 | C5 | C6 | H61 | 1.2° | 0.0° |
C5 | C8 | H81 | H82 | 118.0° | 120.0° |
C5 | C8 | N9 | H91 | 129.3° | 0.0° |
C6 | C5 | C8 | N9 | 24.9° | 90.0° |
C5 | C6 | C7 | H61 | 180.0° | 179.9° |
C6 | C5 | C4 | H41 | 179.6° | 180.0° |
C5 | C6 | C7 | H71 | 179.8° | 180.0° |
C6 | C5 | C8 | H81 | 95.8° | 30.0° |
C6 | C5 | C8 | H82 | 145.5° | 150.0° |
C8 | N9 | C10 | N11 | 5.2° | 0.8° |
C8 | N9 | C10 | H91 | 121.6° | 180.0° |
C8 | N9 | C10 | C19 | 175.5° | 180.0° |
N9 | C8 | H81 | H82 | 118.0° | 120.0° |
N11 | C12 | N13 | H121 | 180.0° | 179.8° |
C12 | N11 | C10 | N9 | 180.0° | 179.8° |
C12 | N11 | C10 | C19 | 0.7° | 0.6° |
N11 | C12 | N13 | C14 | 1.6° | 0.2° |
C10 | N11 | C12 | N13 | 1.5° | 0.1° |
N11 | C10 | N9 | C19 | 179.3° | 179.2° |
N11 | C10 | C19 | C14 | 0.1° | 0.8° |
N11 | C10 | C19 | C18 | 179.7° | 179.8° |
C10 | N11 | C12 | H121 | 178.5° | 179.7° |
N11 | C10 | N9 | H91 | 126.8° | 179.3° |
C12 | N13 | C14 | C19 | 0.9° | 0.1° |
C12 | N13 | C14 | C15 | 179.6° | 180.0° |
N9 | C10 | C19 | C14 | 179.4° | 180.0° |
N9 | C10 | C19 | C18 | 0.4° | 0.5° |
C10 | N9 | C8 | H81 | 11.6° | 60.0° |
C10 | N9 | C8 | H82 | 130.3° | 60.0° |
C10 | C19 | C14 | N13 | 0.2° | 0.5° |
C10 | C19 | C14 | C18 | 179.8° | 179.5° |
C10 | C19 | C14 | C15 | 179.7° | 179.5° |
C10 | C19 | C18 | C17 | 179.5° | 179.5° |
C10 | C19 | C18 | H181 | 0.5° | 0.6° |
C19 | C10 | N9 | H91 | 53.9° | 0.0° |
N13 | C14 | C19 | C15 | 179.5° | 180.0° |
N13 | C14 | C19 | C18 | 179.6° | 180.0° |
N13 | C14 | C15 | C16 | 179.4° | 180.0° |
C14 | N13 | C12 | H121 | 178.4° | 179.9° |
N13 | C14 | C15 | H151 | 0.6° | 0.1° |
C14 | C19 | C18 | C17 | 0.3° | 0.0° |
C19 | C14 | C15 | C16 | 0.1° | 0.0° |
C19 | C14 | C15 | H151 | 179.9° | 180.0° |
C14 | C19 | C18 | H181 | 179.7° | 180.0° |
C18 | C19 | C14 | C15 | 0.1° | 0.0° |
C19 | C18 | C17 | H181 | 180.0° | 179.9° |
C19 | C18 | C17 | C16 | 0.3° | 0.0° |
C19 | C18 | C17 | H171 | 179.7° | 179.9° |
C14 | C15 | C16 | H151 | 180.0° | 179.9° |
C14 | C15 | C16 | C17 | 0.1° | 0.1° |
C14 | C15 | C16 | H161 | 179.9° | 180.0° |
C18 | C17 | C16 | C15 | 0.1° | 0.1° |
C18 | C17 | C16 | H171 | 180.0° | 180.0° |
C18 | C17 | C16 | H161 | 179.9° | 180.0° |
C15 | C16 | C17 | H161 | 180.0° | 180.0° |
C15 | C16 | C17 | H171 | 179.9° | 179.9° |
C17 | C16 | C15 | H151 | 179.9° | 180.0° |
C16 | C17 | C18 | H181 | 179.7° | 180.0° |
H31 | C3 | C4 | H41 | 0.3° | 0.0° |
H61 | C6 | C7 | H71 | 0.2° | 0.1° |
H81 | C8 | N9 | H91 | 110.0° | 120.1° |
H82 | C8 | N9 | H91 | 8.6° | 120.0° |
H151 | C15 | C16 | H161 | 0.1° | 0.1° |
H161 | C16 | C17 | H171 | 0.1° | 0.0° |
H171 | C17 | C18 | H181 | 0.3° | 0.0° |