DJC
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C39 | C38 | doub | 1.38Å | 1.38Å | Aromatic |
C39 | C40 | sing | 1.39Å | 1.36Å | Aromatic |
C38 | C37 | sing | 1.38Å | 1.39Å | Aromatic |
F3 | C42 | sing | 1.40Å | 1.32Å | |
F | C40 | sing | 1.35Å | 1.35Å | |
C40 | C41 | doub | 1.38Å | 1.37Å | Aromatic |
F2 | C42 | sing | 1.40Å | 1.32Å | |
C37 | C42 | sing | 1.51Å | 1.50Å | |
C37 | C36 | doub | 1.39Å | 1.41Å | Aromatic |
C42 | F1 | sing | 1.40Å | 1.32Å | |
C41 | C36 | sing | 1.39Å | 1.39Å | Aromatic |
C36 | C33 | sing | 1.48Å | 1.49Å | |
C34 | C33 | doub | 1.39Å | 1.39Å | Aromatic |
C34 | C35 | sing | 1.38Å | 1.38Å | Aromatic |
C33 | C32 | sing | 1.39Å | 1.40Å | Aromatic |
C35 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
C32 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
C30 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
C30 | C29 | sing | 1.51Å | 1.51Å | |
C29 | C28 | sing | 1.53Å | 1.52Å | |
C28 | C27 | sing | 1.51Å | 1.51Å | |
C27 | O15 | doub | 1.21Å | 1.22Å | |
C27 | H1 | sing | 1.08Å | 1.08Å | |
C28 | H2 | sing | 1.09Å | 1.10Å | |
C28 | H3 | sing | 1.09Å | 1.10Å | |
C29 | H4 | sing | 1.09Å | 1.10Å | |
C29 | H5 | sing | 1.09Å | 1.10Å | |
C31 | H6 | sing | 1.08Å | 1.08Å | |
C32 | H7 | sing | 1.08Å | 1.08Å | |
C34 | H8 | sing | 1.08Å | 1.08Å | |
C35 | H9 | sing | 1.08Å | 1.08Å | |
C38 | H10 | sing | 1.08Å | 1.08Å | |
C39 | H11 | sing | 1.08Å | 1.08Å | |
C41 | H12 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C38 | C39 | C40 | 118.1° | 120.1° |
C39 | C38 | C37 | 121.0° | 120.2° |
C39 | C38 | H10 | 119.5° | 119.9° |
C38 | C39 | H11 | 120.9° | 119.9° |
C39 | C40 | F | 118.3° | 119.9° |
C39 | C40 | C41 | 123.3° | 120.1° |
C40 | C39 | H11 | 120.9° | 119.9° |
C38 | C37 | C42 | 118.6° | 120.0° |
C38 | C37 | C36 | 119.8° | 119.9° |
C37 | C38 | H10 | 119.5° | 119.9° |
F3 | C42 | F2 | 106.5° | 109.5° |
F3 | C42 | C37 | 112.2° | 109.4° |
F3 | C42 | F1 | 106.1° | 109.5° |
F | C40 | C41 | 118.3° | 120.0° |
C40 | C41 | C36 | 119.2° | 119.9° |
C40 | C41 | H12 | 120.4° | 120.1° |
F2 | C42 | C37 | 112.6° | 109.4° |
F2 | C42 | F1 | 106.1° | 109.5° |
C42 | C37 | C36 | 121.5° | 120.0° |
C37 | C42 | F1 | 112.9° | 109.5° |
C37 | C36 | C41 | 118.5° | 119.8° |
C37 | C36 | C33 | 124.2° | 120.1° |
C41 | C36 | C33 | 117.1° | 120.1° |
C36 | C41 | H12 | 120.4° | 120.1° |
C36 | C33 | C34 | 120.4° | 120.1° |
C36 | C33 | C32 | 121.8° | 120.1° |
C33 | C34 | C35 | 121.2° | 119.9° |
C34 | C33 | C32 | 117.6° | 119.7° |
C33 | C34 | H8 | 119.4° | 120.0° |
C34 | C35 | C30 | 121.0° | 120.1° |
C35 | C34 | H8 | 119.4° | 120.1° |
C34 | C35 | H9 | 119.5° | 119.9° |
C33 | C32 | C31 | 121.0° | 119.9° |
C33 | C32 | H7 | 119.5° | 120.0° |
C35 | C30 | C31 | 118.2° | 120.2° |
C35 | C30 | C29 | 119.9° | 119.9° |
C30 | C35 | H9 | 119.5° | 119.9° |
C32 | C31 | C30 | 120.8° | 120.1° |
C32 | C31 | H6 | 119.6° | 120.0° |
C31 | C32 | H7 | 119.5° | 120.0° |
C31 | C30 | C29 | 121.4° | 119.9° |
C30 | C31 | H6 | 119.6° | 119.9° |
C30 | C29 | C28 | 116.4° | 109.5° |
C30 | C29 | H4 | 107.7° | 109.5° |
C30 | C29 | H5 | 107.7° | 109.5° |
C29 | C28 | C27 | 110.8° | 109.5° |
C29 | C28 | H2 | 109.1° | 109.5° |
C29 | C28 | H3 | 109.2° | 109.4° |
C28 | C29 | H4 | 107.7° | 109.5° |
C28 | C29 | H5 | 107.7° | 109.4° |
C28 | C27 | O15 | 123.2° | 120.0° |
C28 | C27 | H1 | 118.4° | 120.0° |
C27 | C28 | H2 | 109.2° | 109.5° |
C27 | C28 | H3 | 109.1° | 109.5° |
O15 | C27 | H1 | 118.4° | 120.0° |
H2 | C28 | H3 | 109.5° | 109.5° |
H4 | C29 | H5 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C38 | C39 | C40 | H11 | 180.0° | 179.9° |
C39 | C38 | C37 | H10 | 180.0° | 179.9° |
C38 | C39 | C40 | F | 176.8° | 180.0° |
C38 | C39 | C40 | C41 | 1.1° | 0.3° |
C39 | C38 | C37 | C42 | 176.6° | 180.0° |
C39 | C38 | C37 | C36 | 0.8° | 0.0° |
C40 | C39 | C38 | C37 | 0.2° | 0.0° |
C39 | C40 | F | C41 | 178.0° | 179.7° |
C39 | C40 | C41 | C36 | 1.6° | 0.6° |
C40 | C39 | C38 | H10 | 179.9° | 179.9° |
C39 | C40 | C41 | H12 | 178.4° | 180.0° |
C38 | C37 | C42 | F3 | 5.2° | 126.6° |
C38 | C37 | C42 | F2 | 125.3° | 113.4° |
C38 | C37 | C42 | C36 | 177.3° | 180.0° |
C38 | C37 | C42 | F1 | 114.6° | 6.6° |
C38 | C37 | C36 | C41 | 0.2° | 0.3° |
C38 | C37 | C36 | C33 | 174.9° | 180.0° |
C37 | C38 | C39 | H11 | 179.8° | 180.0° |
F3 | C42 | F2 | C37 | 123.4° | 120.0° |
F3 | C42 | F2 | F1 | 112.7° | 120.0° |
F3 | C42 | C37 | F1 | 119.8° | 120.0° |
F3 | C42 | C37 | C36 | 172.1° | 53.3° |
F | C40 | C41 | C36 | 176.3° | 179.6° |
F | C40 | C39 | H11 | 3.2° | 0.1° |
F | C40 | C41 | H12 | 3.7° | 0.3° |
C40 | C41 | C36 | C37 | 0.9° | 0.6° |
C40 | C41 | C36 | H12 | 180.0° | 179.4° |
C40 | C41 | C36 | C33 | 174.2° | 179.7° |
C41 | C40 | C39 | H11 | 179.0° | 179.7° |
F2 | C42 | C37 | F1 | 120.0° | 120.0° |
F2 | C42 | C37 | C36 | 52.0° | 66.6° |
C42 | C37 | C36 | C41 | 177.0° | 179.7° |
C42 | C37 | C36 | C33 | 2.4° | 0.0° |
C42 | C37 | C38 | H10 | 3.4° | 0.1° |
C36 | C37 | C42 | F1 | 68.1° | 173.4° |
C37 | C36 | C41 | C33 | 175.0° | 179.7° |
C37 | C36 | C33 | C34 | 104.2° | 58.5° |
C37 | C36 | C33 | C32 | 69.3° | 121.5° |
C36 | C37 | C38 | H10 | 179.2° | 179.9° |
C37 | C36 | C41 | H12 | 179.1° | 180.0° |
C41 | C36 | C33 | C34 | 70.5° | 121.8° |
C41 | C36 | C33 | C32 | 115.9° | 58.2° |
C36 | C33 | C34 | C32 | 173.8° | 180.0° |
C36 | C33 | C34 | C35 | 169.8° | 179.8° |
C36 | C33 | C32 | C31 | 169.8° | 180.0° |
C36 | C33 | C32 | H7 | 10.2° | 0.0° |
C36 | C33 | C34 | H8 | 10.2° | 0.1° |
C33 | C36 | C41 | H12 | 5.8° | 0.3° |
C33 | C34 | C35 | H8 | 180.0° | 179.9° |
C33 | C34 | C35 | C30 | 0.3° | 0.4° |
C34 | C33 | C32 | C31 | 3.9° | 0.0° |
C34 | C33 | C32 | H7 | 176.1° | 180.0° |
C33 | C34 | C35 | H9 | 179.7° | 179.9° |
C35 | C34 | C33 | C32 | 4.0° | 0.2° |
C34 | C35 | C30 | H9 | 180.0° | 179.7° |
C34 | C35 | C30 | C31 | 4.6° | 0.5° |
C34 | C35 | C30 | C29 | 167.5° | 179.8° |
C33 | C32 | C31 | H7 | 180.0° | 180.0° |
C33 | C32 | C31 | C30 | 0.4° | 0.1° |
C33 | C32 | C31 | H6 | 179.6° | 180.0° |
C32 | C33 | C34 | H8 | 176.0° | 179.9° |
C35 | C30 | C31 | C32 | 4.7° | 0.3° |
C35 | C30 | C31 | C29 | 172.0° | 179.7° |
C35 | C30 | C29 | C28 | 143.7° | 90.2° |
C35 | C30 | C29 | H4 | 95.3° | 149.8° |
C35 | C30 | C29 | H5 | 22.7° | 29.7° |
C35 | C30 | C31 | H6 | 175.3° | 179.8° |
C30 | C35 | C34 | H8 | 179.7° | 179.7° |
C32 | C31 | C30 | H6 | 180.0° | 179.9° |
C32 | C31 | C30 | C29 | 167.3° | 180.0° |
C31 | C30 | C29 | C28 | 28.1° | 90.1° |
C31 | C30 | C29 | H4 | 92.9° | 29.9° |
C31 | C30 | C29 | H5 | 149.1° | 150.0° |
C30 | C31 | C32 | H7 | 179.6° | 180.0° |
C31 | C30 | C35 | H9 | 175.3° | 179.9° |
C30 | C29 | C28 | H4 | 121.0° | 120.0° |
C30 | C29 | C28 | H5 | 121.0° | 120.0° |
C30 | C29 | C28 | C27 | 140.1° | 180.0° |
C30 | C29 | C28 | H2 | 99.7° | 60.0° |
C30 | C29 | C28 | H3 | 19.9° | 60.0° |
C30 | C29 | H4 | H5 | 116.8° | 120.0° |
C29 | C30 | C31 | H6 | 12.7° | 0.1° |
C29 | C30 | C35 | H9 | 12.6° | 0.2° |
C29 | C28 | C27 | H2 | 120.2° | 120.0° |
C29 | C28 | C27 | H3 | 120.2° | 120.0° |
C29 | C28 | C27 | O15 | 166.2° | 125.0° |
C29 | C28 | C27 | H1 | 13.9° | 55.3° |
C29 | C28 | H2 | H3 | 119.4° | 120.0° |
C28 | C29 | H4 | H5 | 116.8° | 120.0° |
C28 | C27 | O15 | H1 | 180.0° | 179.8° |
C27 | C28 | H2 | H3 | 119.4° | 120.0° |
C27 | C28 | C29 | H4 | 19.0° | 60.0° |
C27 | C28 | C29 | H5 | 98.9° | 60.0° |
O15 | C27 | C28 | H2 | 46.0° | 115.1° |
O15 | C27 | C28 | H3 | 73.6° | 5.0° |
H1 | C27 | C28 | H2 | 134.1° | 64.7° |
H1 | C27 | C28 | H3 | 106.3° | 175.3° |
H2 | C28 | C29 | H4 | 139.3° | 180.0° |
H2 | C28 | C29 | H5 | 21.3° | 60.0° |
H3 | C28 | C29 | H4 | 101.2° | 60.0° |
H3 | C28 | C29 | H5 | 140.8° | NaN° |
H6 | C31 | C32 | H7 | 0.4° | 0.1° |
H8 | C34 | C35 | H9 | 0.3° | 0.0° |
H10 | C38 | C39 | H11 | 0.2° | 0.1° |