32D
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
C2 | C3 | doub | 1.37Å | 1.38Å | Aromatic |
C3 | C4 | sing | 1.40Å | 1.36Å | Aromatic |
C3 | C10 | sing | 1.51Å | 1.51Å | |
C4 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
C4 | C8 | sing | 1.48Å | 1.47Å | |
C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
C5 | F7 | sing | 1.35Å | 1.35Å | |
C8 | N9 | doub | 1.30Å | 1.30Å | |
C8 | N34 | sing | 1.38Å | 1.37Å | |
N9 | C10 | sing | 1.47Å | 1.48Å | |
C10 | C11 | sing | 1.51Å | 1.51Å | |
C10 | C24 | sing | 1.51Å | 1.54Å | |
C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
C11 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
C14 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
C15 | C17 | sing | 1.49Å | 1.46Å | |
C17 | C18 | doub | 1.40Å | 1.38Å | Aromatic |
C17 | C22 | sing | 1.40Å | 1.38Å | Aromatic |
C18 | N19 | sing | 1.32Å | 1.34Å | Aromatic |
N19 | C20 | doub | 1.32Å | 1.34Å | Aromatic |
C20 | N21 | sing | 1.32Å | 1.34Å | Aromatic |
N21 | C22 | doub | 1.32Å | 1.34Å | Aromatic |
C24 | C25 | doub | 1.39Å | 1.38Å | Aromatic |
C24 | C29 | sing | 1.39Å | 1.40Å | Aromatic |
C25 | C26 | sing | 1.38Å | 1.37Å | Aromatic |
C26 | N27 | doub | 1.32Å | 1.33Å | Aromatic |
N27 | C28 | sing | 1.32Å | 1.33Å | Aromatic |
C28 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
C28 | C30 | sing | 1.51Å | 1.50Å | |
C30 | F31 | sing | 1.40Å | 1.38Å | |
C30 | F32 | sing | 1.40Å | 1.36Å | |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
N34 | H341 | sing | 0.97Å | 1.00Å | |
N34 | H342 | sing | 0.97Å | 1.00Å | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C18 | H18 | sing | 1.08Å | 1.08Å | |
C22 | H22 | sing | 1.08Å | 1.08Å | |
C20 | H20 | sing | 1.08Å | 1.08Å | |
C25 | H25 | sing | 1.08Å | 1.08Å | |
C29 | H29 | sing | 1.08Å | 1.08Å | |
C26 | H26 | sing | 1.08Å | 1.08Å | |
C30 | H30 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 121.0° | 120.2° |
C1 | C2 | C3 | 119.1° | 120.0° |
C2 | C1 | H1 | 119.5° | 120.0° |
C1 | C2 | H2 | 120.5° | 120.0° |
C1 | C6 | C5 | 119.9° | 120.3° |
C6 | C1 | H1 | 119.5° | 119.8° |
C1 | C6 | H6 | 120.0° | 119.9° |
C2 | C3 | C4 | 119.3° | 120.5° |
C2 | C3 | C10 | 130.2° | 133.8° |
C3 | C2 | H2 | 120.5° | 120.1° |
C4 | C3 | C10 | 110.6° | 105.7° |
C3 | C4 | C5 | 122.8° | 119.3° |
C3 | C4 | C8 | 105.5° | 107.9° |
C3 | C10 | N9 | 101.5° | 105.9° |
C3 | C10 | C11 | 106.1° | 110.2° |
C3 | C10 | C24 | 114.2° | 110.2° |
C5 | C4 | C8 | 131.7° | 132.8° |
C4 | C5 | C6 | 118.0° | 119.8° |
C4 | C5 | F7 | 123.6° | 120.1° |
C4 | C8 | N9 | 112.0° | 111.1° |
C4 | C8 | N34 | 121.8° | 124.4° |
C6 | C5 | F7 | 118.3° | 120.1° |
C5 | C6 | H6 | 120.1° | 119.8° |
N9 | C8 | N34 | 126.0° | 124.5° |
C8 | N9 | C10 | 110.3° | 109.4° |
C8 | N34 | H341 | 120.0° | 120.0° |
C8 | N34 | H342 | 120.0° | 120.0° |
N9 | C10 | C11 | 113.0° | 110.2° |
N9 | C10 | C24 | 108.1° | 110.1° |
C11 | C10 | C24 | 113.3° | 110.2° |
C10 | C11 | C12 | 121.0° | 119.9° |
C10 | C11 | C16 | 121.0° | 119.9° |
C10 | C24 | C25 | 117.5° | 120.8° |
C10 | C24 | C29 | 126.4° | 120.8° |
C12 | C11 | C16 | 118.0° | 120.1° |
C11 | C12 | C13 | 120.4° | 120.2° |
C11 | C12 | H12 | 119.8° | 119.9° |
C11 | C16 | C15 | 122.7° | 119.9° |
C11 | C16 | H16 | 118.7° | 120.1° |
C12 | C13 | C14 | 120.4° | 120.2° |
C13 | C12 | H12 | 119.8° | 119.8° |
C12 | C13 | H13 | 119.8° | 119.9° |
C13 | C14 | C15 | 120.8° | 119.8° |
C14 | C13 | H13 | 119.8° | 119.9° |
C13 | C14 | H14 | 119.6° | 120.1° |
C14 | C15 | C16 | 117.7° | 119.8° |
C14 | C15 | C17 | 120.9° | 120.1° |
C15 | C14 | H14 | 119.6° | 120.1° |
C16 | C15 | C17 | 121.3° | 120.1° |
C15 | C16 | H16 | 118.6° | 120.0° |
C15 | C17 | C18 | 122.1° | 120.9° |
C15 | C17 | C22 | 124.1° | 120.9° |
C18 | C17 | C22 | 113.7° | 118.2° |
C17 | C18 | N19 | 124.9° | 119.0° |
C17 | C18 | H18 | 117.5° | 120.5° |
C17 | C22 | N21 | 124.9° | 118.9° |
C17 | C22 | H22 | 117.5° | 120.6° |
C18 | N19 | C20 | 114.9° | 120.9° |
N19 | C18 | H18 | 117.6° | 120.5° |
N19 | C20 | N21 | 126.7° | 122.0° |
N19 | C20 | H20 | 116.7° | 119.0° |
C20 | N21 | C22 | 114.9° | 121.0° |
N21 | C20 | H20 | 116.6° | 119.0° |
N21 | C22 | H22 | 117.5° | 120.5° |
C25 | C24 | C29 | 116.1° | 118.5° |
C24 | C25 | C26 | 120.9° | 119.2° |
C24 | C25 | H25 | 119.6° | 120.5° |
C24 | C29 | C28 | 119.7° | 119.1° |
C24 | C29 | H29 | 120.1° | 120.4° |
C25 | C26 | N27 | 123.3° | 120.7° |
C26 | C25 | H25 | 119.6° | 120.4° |
C25 | C26 | H26 | 118.4° | 119.6° |
C26 | N27 | C28 | 117.6° | 121.7° |
N27 | C26 | H26 | 118.4° | 119.6° |
N27 | C28 | C29 | 122.5° | 120.8° |
N27 | C28 | C30 | 113.8° | 119.6° |
C29 | C28 | C30 | 123.6° | 119.6° |
C28 | C29 | H29 | 120.2° | 120.5° |
C28 | C30 | F31 | 118.4° | 109.5° |
C28 | C30 | F32 | 113.5° | 109.5° |
C28 | C30 | H30 | 104.0° | 109.4° |
F31 | C30 | F32 | 108.8° | 109.5° |
F31 | C30 | H30 | 105.3° | 109.4° |
F32 | C30 | H30 | 105.6° | 109.5° |
H341 | N34 | H342 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | H1 | 180.0° | 179.7° |
C1 | C2 | C3 | H2 | 180.0° | 180.0° |
C1 | C2 | C3 | C4 | 0.8° | 0.0° |
C1 | C2 | C3 | C10 | 179.2° | 180.0° |
C2 | C1 | C6 | C5 | 0.6° | 0.0° |
C2 | C1 | C6 | H6 | 179.3° | 180.0° |
C6 | C1 | C2 | C3 | 0.2° | 0.0° |
C1 | C6 | C5 | C4 | 0.1° | 0.1° |
C1 | C6 | C5 | H6 | 180.0° | 180.0° |
C1 | C6 | C5 | F7 | 178.3° | 179.9° |
C6 | C1 | C2 | H2 | 179.8° | 180.0° |
C2 | C3 | C4 | C10 | 180.0° | 180.0° |
C2 | C3 | C4 | C5 | 1.4° | 0.0° |
C2 | C3 | C4 | C8 | 179.1° | 180.0° |
C2 | C3 | C10 | N9 | 177.9° | 180.0° |
C2 | C3 | C10 | C11 | 59.6° | 60.9° |
C2 | C3 | C10 | C24 | 66.0° | 60.9° |
C3 | C2 | C1 | H1 | 179.8° | 179.7° |
C3 | C4 | C5 | C8 | 179.4° | 180.0° |
C3 | C4 | C5 | C6 | 0.9° | 0.0° |
C3 | C4 | C5 | F7 | 177.2° | 180.0° |
C3 | C4 | C8 | N9 | 0.8° | 0.0° |
C3 | C4 | C8 | N34 | 177.4° | 180.0° |
C4 | C3 | C10 | N9 | 2.1° | 0.0° |
C4 | C3 | C10 | C11 | 120.5° | 119.1° |
C4 | C3 | C10 | C24 | 114.0° | 119.1° |
C4 | C3 | C2 | H2 | 179.2° | 180.0° |
C10 | C3 | C4 | C5 | 178.6° | 180.0° |
C10 | C3 | C4 | C8 | 1.0° | 0.0° |
C3 | C10 | N9 | C8 | 2.6° | 0.0° |
C3 | C10 | N9 | C11 | 113.3° | 119.1° |
C3 | C10 | N9 | C24 | 120.5° | 119.1° |
C3 | C10 | C11 | C24 | 126.1° | 121.8° |
C3 | C10 | C11 | C12 | 101.8° | 30.0° |
C3 | C10 | C11 | C16 | 76.1° | 149.7° |
C3 | C10 | C24 | C25 | 17.2° | 30.0° |
C3 | C10 | C24 | C29 | 163.5° | 150.2° |
C10 | C3 | C2 | H2 | 0.8° | 0.0° |
C4 | C5 | C6 | F7 | 178.2° | 180.0° |
C5 | C4 | C8 | N9 | 179.7° | 180.0° |
C5 | C4 | C8 | N34 | 3.1° | 0.0° |
C4 | C5 | C6 | H6 | 179.9° | 180.0° |
C8 | C4 | C5 | C6 | 179.7° | 180.0° |
C8 | C4 | C5 | F7 | 2.2° | 0.0° |
C4 | C8 | N9 | N34 | 176.4° | 179.9° |
C4 | C8 | N9 | C10 | 2.3° | 0.0° |
C4 | C8 | N34 | H341 | 176.1° | 0.1° |
C4 | C8 | N34 | H342 | 4.0° | 180.0° |
C5 | C6 | C1 | H1 | 179.4° | 179.8° |
F7 | C5 | C6 | H6 | 1.7° | 0.0° |
C8 | N9 | C10 | C11 | 115.9° | 119.1° |
C8 | N9 | C10 | C24 | 117.9° | 119.1° |
N9 | C8 | N34 | H341 | 0.0° | 180.0° |
N9 | C8 | N34 | H342 | 180.0° | 0.0° |
N34 | C8 | N9 | C10 | 178.6° | 180.0° |
C8 | N34 | H341 | H342 | 180.0° | 179.9° |
N9 | C10 | C11 | C24 | 123.4° | 121.7° |
N9 | C10 | C11 | C12 | 147.8° | 146.5° |
N9 | C10 | C11 | C16 | 34.4° | 33.2° |
N9 | C10 | C24 | C25 | 129.4° | 146.5° |
N9 | C10 | C24 | C29 | 51.3° | 33.8° |
C10 | C11 | C12 | C16 | 177.9° | 179.8° |
C10 | C11 | C12 | C13 | 179.9° | 180.0° |
C10 | C11 | C16 | C15 | 179.1° | 179.8° |
C11 | C10 | C24 | C25 | 104.5° | 91.8° |
C11 | C10 | C24 | C29 | 74.8° | 88.0° |
C10 | C11 | C12 | H12 | 0.1° | 0.0° |
C10 | C11 | C16 | H16 | 0.9° | 0.0° |
C24 | C10 | C11 | C12 | 24.4° | 91.8° |
C24 | C10 | C11 | C16 | 157.8° | 88.5° |
C10 | C24 | C25 | C29 | 179.4° | 179.8° |
C10 | C24 | C25 | C26 | 179.2° | 180.0° |
C10 | C24 | C29 | C28 | 179.6° | 179.8° |
C10 | C24 | C25 | H25 | 0.7° | 0.0° |
C10 | C24 | C29 | H29 | 0.5° | 0.0° |
C11 | C12 | C13 | H12 | 180.0° | 180.0° |
C11 | C12 | C13 | C14 | 1.9° | 0.1° |
C12 | C11 | C16 | C15 | 1.2° | 0.5° |
C12 | C11 | C16 | H16 | 178.8° | 179.8° |
C11 | C12 | C13 | H13 | 178.1° | 180.0° |
C16 | C11 | C12 | C13 | 2.1° | 0.2° |
C11 | C16 | C15 | C14 | 0.2° | 0.5° |
C11 | C16 | C15 | H16 | 180.0° | 179.7° |
C11 | C16 | C15 | C17 | 176.1° | 179.7° |
C16 | C11 | C12 | H12 | 177.9° | 179.8° |
C12 | C13 | C14 | H13 | 180.0° | 180.0° |
C12 | C13 | C14 | C15 | 0.8° | 0.1° |
C12 | C13 | C14 | H14 | 179.2° | 180.0° |
C13 | C14 | C15 | H14 | 180.0° | 180.0° |
C13 | C14 | C15 | C16 | 0.0° | 0.2° |
C13 | C14 | C15 | C17 | 175.9° | 180.0° |
C14 | C13 | C12 | H12 | 178.1° | 179.9° |
C14 | C15 | C16 | C17 | 175.9° | 179.8° |
C14 | C15 | C17 | C18 | 38.2° | 0.0° |
C14 | C15 | C17 | C22 | 146.0° | 179.8° |
C14 | C15 | C16 | H16 | 179.8° | 179.8° |
C15 | C14 | C13 | H13 | 179.2° | 180.0° |
C16 | C15 | C17 | C18 | 137.6° | 179.8° |
C16 | C15 | C17 | C22 | 38.2° | 0.1° |
C16 | C15 | C14 | H14 | 180.0° | 179.8° |
C15 | C17 | C18 | C22 | 176.2° | 179.7° |
C15 | C17 | C18 | N19 | 174.7° | 180.0° |
C15 | C17 | C22 | N21 | 175.2° | 179.8° |
C17 | C15 | C16 | H16 | 3.9° | 0.0° |
C17 | C15 | C14 | H14 | 4.1° | 0.0° |
C15 | C17 | C18 | H18 | 5.3° | 0.1° |
C15 | C17 | C22 | H22 | 4.8° | 0.0° |
C17 | C18 | N19 | H18 | 180.0° | 180.0° |
C17 | C18 | N19 | C20 | 0.4° | 0.0° |
C18 | C17 | C22 | N21 | 0.9° | 0.5° |
C18 | C17 | C22 | H22 | 179.1° | 179.7° |
C22 | C17 | C18 | N19 | 1.5° | 0.2° |
C17 | C22 | N21 | C20 | 0.8° | 0.5° |
C17 | C22 | N21 | H22 | 180.0° | 179.8° |
C22 | C17 | C18 | H18 | 178.5° | 179.8° |
C18 | N19 | C20 | N21 | 1.6° | 0.1° |
C18 | N19 | C20 | H20 | 178.4° | 180.0° |
N19 | C20 | N21 | H20 | 180.0° | 180.0° |
N19 | C20 | N21 | C22 | 2.1° | 0.3° |
C20 | N19 | C18 | H18 | 179.6° | 180.0° |
C20 | N21 | C22 | H22 | 179.2° | 179.7° |
C22 | N21 | C20 | H20 | 177.8° | 179.7° |
C24 | C25 | C26 | H25 | 180.0° | 180.0° |
C24 | C25 | C26 | N27 | 0.6° | 0.0° |
C25 | C24 | C29 | C28 | 0.2° | 0.5° |
C25 | C24 | C29 | H29 | 179.8° | 179.8° |
C24 | C25 | C26 | H26 | 179.4° | 180.0° |
C29 | C24 | C25 | C26 | 0.2° | 0.2° |
C24 | C29 | C28 | N27 | 1.4° | 0.5° |
C24 | C29 | C28 | H29 | 180.0° | 179.8° |
C24 | C29 | C28 | C30 | 177.2° | 179.7° |
C29 | C24 | C25 | H25 | 179.8° | 179.8° |
C25 | C26 | N27 | H26 | 180.0° | 180.0° |
C25 | C26 | N27 | C28 | 1.7° | 0.0° |
C26 | N27 | C28 | C29 | 2.0° | 0.2° |
C26 | N27 | C28 | C30 | 178.3° | 180.0° |
N27 | C26 | C25 | H25 | 179.4° | 180.0° |
N27 | C28 | C29 | C30 | 175.9° | 179.8° |
N27 | C28 | C30 | F31 | 107.7° | 30.0° |
N27 | C28 | C30 | F32 | 122.9° | 150.0° |
N27 | C28 | C29 | H29 | 178.7° | 179.7° |
C28 | N27 | C26 | H26 | 178.3° | 180.0° |
N27 | C28 | C30 | H30 | 8.7° | 89.9° |
C29 | C28 | C30 | F31 | 76.1° | 149.8° |
C29 | C28 | C30 | F32 | 53.3° | 29.8° |
C29 | C28 | C30 | H30 | 167.5° | 90.2° |
C28 | C30 | F31 | F32 | 131.5° | 120.0° |
C28 | C30 | F31 | H30 | 115.7° | 120.0° |
C28 | C30 | F32 | H30 | 113.3° | 120.0° |
C30 | C28 | C29 | H29 | 2.8° | 0.1° |
F31 | C30 | F32 | H30 | 112.6° | 120.0° |
H1 | C1 | C2 | H2 | 0.2° | 0.3° |
H1 | C1 | C6 | H6 | 0.6° | 0.3° |
H12 | C12 | C13 | H13 | 1.9° | 0.0° |
H13 | C13 | C14 | H14 | 0.8° | 0.0° |
H25 | C25 | C26 | H26 | 0.6° | 0.0° |