699
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F54 | C51 | sing | 1.37Å | 1.37Å | |
C51 | F52 | sing | 1.37Å | 1.35Å | |
C51 | F53 | sing | 1.37Å | 1.35Å | |
C51 | C2 | sing | 1.49Å | 1.52Å | |
C2 | C1 | sing | 1.39Å | 1.43Å | Aromatic |
C2 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
C1 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C6 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
C6 | H6 | sing | 1.09Å | 1.10Å | |
C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C4 | C5 | doub | 1.39Å | 1.43Å | Aromatic |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C5 | C11 | sing | 1.47Å | 1.52Å | |
C11 | O13 | doub | 1.23Å | 1.27Å | |
C11 | N12 | sing | 1.40Å | 1.37Å | |
N12 | C17 | sing | 1.48Å | 1.52Å | |
N12 | C14 | sing | 1.48Å | 1.49Å | |
C17 | C34 | sing | 1.50Å | 1.56Å | |
C17 | C33 | sing | 1.53Å | 1.57Å | |
C17 | C16 | sing | 1.55Å | 1.57Å | |
C34 | O36 | sing | 1.36Å | 1.30Å | |
C34 | O35 | doub | 1.22Å | 1.21Å | |
O36 | H36 | sing | 0.98Å | 0.95Å | |
C33 | C37 | sing | 1.54Å | 1.55Å | |
C33 | H331 | sing | 1.10Å | 1.11Å | |
C33 | H332 | sing | 1.10Å | 1.11Å | |
C37 | C44 | sing | 1.53Å | 1.51Å | |
C37 | C40 | sing | 1.53Å | 1.54Å | |
C37 | H37 | sing | 1.10Å | 1.11Å | |
C44 | H441 | sing | 1.10Å | 1.12Å | |
C44 | H442 | sing | 1.09Å | 1.12Å | |
C44 | H443 | sing | 1.10Å | 1.11Å | |
C40 | H401 | sing | 1.10Å | 1.12Å | |
C40 | H402 | sing | 1.10Å | 1.11Å | |
C40 | H403 | sing | 1.10Å | 1.11Å | |
C16 | C15 | sing | 1.53Å | 1.51Å | |
C16 | H161 | sing | 1.10Å | 1.12Å | |
C16 | H162 | sing | 1.10Å | 1.12Å | |
C15 | C22 | sing | 1.50Å | 1.52Å | |
C15 | C14 | sing | 1.53Å | 1.51Å | |
C15 | H15 | sing | 1.10Å | 1.12Å | |
C22 | O25 | sing | 1.36Å | 1.35Å | |
C22 | O24 | doub | 1.22Å | 1.21Å | |
O25 | H25 | sing | 0.98Å | 0.95Å | |
C14 | C20 | sing | 1.52Å | 1.51Å | |
C14 | H14 | sing | 1.10Å | 1.12Å | |
C20 | S29 | sing | 1.71Å | 1.71Å | Aromatic |
C20 | C26 | doub | 1.37Å | 1.42Å | Aromatic |
S29 | C28 | sing | 1.71Å | 1.70Å | Aromatic |
C26 | C27 | sing | 1.42Å | 1.43Å | Aromatic |
C26 | H26 | sing | 1.08Å | 1.10Å | |
C27 | C28 | doub | 1.38Å | 1.35Å | Aromatic |
C27 | H27 | sing | 1.08Å | 1.10Å | |
C28 | H28 | sing | 1.08Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F54 | C51 | F52 | 111.1° | 105.1° |
F54 | C51 | F53 | 116.6° | 105.5° |
F54 | C51 | C2 | 110.7° | 113.6° |
F52 | C51 | F53 | 109.6° | 105.5° |
F52 | C51 | C2 | 102.5° | 113.6° |
F53 | C51 | C2 | 105.3° | 112.6° |
C51 | C2 | C1 | 120.5° | 120.0° |
C51 | C2 | C3 | 119.5° | 120.0° |
C1 | C2 | C3 | 119.9° | 120.0° |
C2 | C1 | C6 | 121.1° | 120.0° |
C2 | C1 | H1 | 120.1° | 120.5° |
C2 | C3 | C4 | 118.8° | 120.0° |
C2 | C3 | H3 | 121.6° | 120.5° |
C6 | C1 | H1 | 118.8° | 119.5° |
C1 | C6 | C5 | 118.5° | 119.7° |
C1 | C6 | H6 | 120.6° | 119.4° |
C5 | C6 | H6 | 120.9° | 120.9° |
C6 | C5 | C4 | 120.3° | 120.4° |
C6 | C5 | C11 | 120.5° | 119.8° |
C4 | C3 | H3 | 119.5° | 119.4° |
C3 | C4 | C5 | 121.3° | 119.8° |
C3 | C4 | H4 | 118.1° | 119.4° |
C5 | C4 | H4 | 120.6° | 120.8° |
C4 | C5 | C11 | 119.0° | 119.8° |
C5 | C11 | O13 | 118.3° | 115.5° |
C5 | C11 | N12 | 121.2° | 119.7° |
O13 | C11 | N12 | 120.4° | 124.8° |
C11 | N12 | C17 | 123.2° | 128.2° |
C11 | N12 | C14 | 123.7° | 119.7° |
C17 | N12 | C14 | 113.1° | 110.9° |
N12 | C17 | C34 | 109.2° | 109.5° |
N12 | C17 | C33 | 108.4° | 115.3° |
N12 | C17 | C16 | 99.9° | 104.4° |
N12 | C14 | C15 | 102.1° | 106.2° |
N12 | C14 | C20 | 115.5° | 114.0° |
N12 | C14 | H14 | 111.9° | 105.8° |
C34 | C17 | C33 | 110.8° | 109.6° |
C34 | C17 | C16 | 109.4° | 109.5° |
C17 | C34 | O36 | 111.9° | 110.7° |
C17 | C34 | O35 | 125.9° | 125.1° |
C33 | C17 | C16 | 118.3° | 108.3° |
C17 | C33 | C37 | 118.4° | 113.4° |
C17 | C33 | H331 | 109.0° | 108.8° |
C17 | C33 | H332 | 109.0° | 107.8° |
C17 | C16 | C15 | 105.9° | 105.7° |
C17 | C16 | H161 | 113.6° | 109.9° |
C17 | C16 | H162 | 113.5° | 112.6° |
O36 | C34 | O35 | 121.0° | 124.2° |
C34 | O36 | H36 | 111.9° | 111.9° |
C37 | C33 | H331 | 109.0° | 110.4° |
C37 | C33 | H332 | 109.0° | 109.3° |
C33 | C37 | C44 | 108.8° | 112.5° |
C33 | C37 | C40 | 112.2° | 109.6° |
C33 | C37 | H37 | 107.5° | 108.9° |
H331 | C33 | H332 | 101.1° | 107.0° |
C44 | C37 | C40 | 107.7° | 109.7° |
C44 | C37 | H37 | 112.0° | 108.2° |
C37 | C44 | H441 | 112.5° | 111.2° |
C37 | C44 | H442 | 112.5° | 111.4° |
C37 | C44 | H443 | 108.8° | 110.8° |
C40 | C37 | H37 | 108.6° | 107.8° |
C37 | C40 | H401 | 111.2° | 111.3° |
C37 | C40 | H402 | 111.2° | 110.8° |
C37 | C40 | H403 | 112.2° | 110.8° |
H441 | C44 | H442 | 98.0° | 108.2° |
H441 | C44 | H443 | 112.4° | 108.0° |
H442 | C44 | H443 | 112.5° | 107.2° |
H401 | C40 | H402 | 99.1° | 108.1° |
H401 | C40 | H403 | 111.2° | 108.0° |
H402 | C40 | H403 | 111.2° | 107.7° |
C15 | C16 | H161 | 113.5° | 108.2° |
C15 | C16 | H162 | 113.6° | 112.9° |
C16 | C15 | C22 | 117.5° | 110.8° |
C16 | C15 | C14 | 103.7° | 103.6° |
C16 | C15 | H15 | 109.2° | 110.8° |
H161 | C16 | H162 | 96.9° | 107.5° |
C22 | C15 | C14 | 112.5° | 116.1° |
C22 | C15 | H15 | 99.8° | 105.2° |
C15 | C22 | O25 | 111.6° | 110.7° |
C15 | C22 | O24 | 120.8° | 125.1° |
C14 | C15 | H15 | 114.5° | 110.4° |
C15 | C14 | C20 | 113.4° | 113.9° |
C15 | C14 | H14 | 114.1° | 109.3° |
O25 | C22 | O24 | 125.8° | 124.3° |
C22 | O25 | H25 | 111.6° | 111.9° |
C20 | C14 | H14 | 100.3° | 107.2° |
C14 | C20 | S29 | 120.7° | 119.3° |
C14 | C20 | C26 | 126.2° | 128.3° |
S29 | C20 | C26 | 113.1° | 112.4° |
C20 | S29 | C28 | 91.9° | 91.6° |
C20 | C26 | C27 | 107.8° | 111.8° |
C20 | C26 | H26 | 125.8° | 123.8° |
S29 | C28 | C27 | 111.3° | 112.0° |
S29 | C28 | H28 | 133.9° | 120.4° |
C27 | C26 | H26 | 126.4° | 124.4° |
C26 | C27 | C28 | 115.8° | 112.1° |
C26 | C27 | H27 | 124.5° | 124.5° |
C28 | C27 | H27 | 119.6° | 123.4° |
C27 | C28 | H28 | 114.8° | 127.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F54 | C51 | F52 | F53 | 130.2° | 111.3° |
F54 | C51 | F52 | C2 | 118.3° | 124.8° |
F54 | C51 | F53 | C2 | 123.1° | 124.5° |
F54 | C51 | C2 | C1 | 68.3° | 0.0° |
F54 | C51 | C2 | C3 | 115.8° | 180.0° |
F52 | C51 | F53 | C2 | 109.6° | 124.5° |
F52 | C51 | C2 | C1 | 50.3° | 120.1° |
F52 | C51 | C2 | C3 | 125.7° | 59.9° |
F53 | C51 | C2 | C1 | 164.9° | 120.0° |
F53 | C51 | C2 | C3 | 11.0° | 60.1° |
C51 | C2 | C1 | C3 | 175.9° | 180.0° |
C51 | C2 | C1 | C6 | 177.3° | 180.0° |
C51 | C2 | C1 | H1 | 2.6° | 0.0° |
C51 | C2 | C3 | C4 | 177.1° | 180.0° |
C51 | C2 | C3 | H3 | 3.0° | 0.0° |
C2 | C1 | C6 | H1 | 180.0° | 180.0° |
C2 | C1 | C6 | C5 | 0.3° | 0.0° |
C2 | C1 | C6 | H6 | 179.7° | 179.9° |
C1 | C2 | C3 | C4 | 1.1° | 0.0° |
C1 | C2 | C3 | H3 | 178.9° | 180.0° |
C3 | C2 | C1 | C6 | 1.4° | NaN° |
C3 | C2 | C1 | H1 | 178.5° | 180.0° |
C2 | C3 | C4 | H3 | 180.0° | 180.0° |
C2 | C3 | C4 | C5 | 0.9° | 0.0° |
C2 | C3 | C4 | H4 | 179.1° | 179.9° |
C1 | C6 | C5 | H6 | 180.0° | 179.9° |
C1 | C6 | C5 | C4 | 2.3° | 0.0° |
C1 | C6 | C5 | C11 | 177.5° | 180.0° |
H1 | C1 | C6 | C5 | 179.7° | 180.0° |
H1 | C1 | C6 | H6 | 0.3° | 0.1° |
C6 | C5 | C4 | C3 | 2.7° | 0.0° |
C6 | C5 | C4 | C11 | 175.2° | 179.9° |
C6 | C5 | C4 | H4 | 177.3° | 180.0° |
C6 | C5 | C11 | O13 | 84.8° | 88.6° |
C6 | C5 | C11 | N12 | 98.1° | 90.0° |
H6 | C6 | C5 | C4 | 177.7° | 179.9° |
H6 | C6 | C5 | C11 | 2.5° | 0.2° |
C3 | C4 | C5 | H4 | 180.0° | 180.0° |
C3 | C4 | C5 | C11 | 177.9° | 179.9° |
H3 | C3 | C4 | C5 | 179.1° | 180.0° |
H3 | C3 | C4 | H4 | 0.9° | 0.1° |
C4 | C5 | C11 | O13 | 90.4° | 91.4° |
C4 | C5 | C11 | N12 | 86.7° | 90.1° |
H4 | C4 | C5 | C11 | 2.1° | 0.1° |
C5 | C11 | O13 | N12 | 177.1° | 178.5° |
C5 | C11 | N12 | C17 | 175.1° | 15.3° |
C5 | C11 | N12 | C14 | 3.0° | 178.4° |
O13 | C11 | N12 | C17 | 7.9° | 166.2° |
O13 | C11 | N12 | C14 | 174.0° | 0.0° |
C11 | N12 | C17 | C14 | 178.3° | 167.2° |
C11 | N12 | C17 | C34 | 64.9° | 84.2° |
C11 | N12 | C17 | C33 | 55.9° | 39.9° |
C11 | N12 | C17 | C16 | 179.7° | 158.7° |
C11 | N12 | C14 | C15 | 157.1° | 178.9° |
C11 | N12 | C14 | C20 | 79.4° | 54.8° |
C11 | N12 | C14 | H14 | 34.6° | 62.8° |
N12 | C17 | C34 | C33 | 119.3° | 127.4° |
N12 | C17 | C34 | C16 | 108.4° | 113.9° |
N12 | C17 | C33 | C16 | 112.6° | 116.6° |
N12 | C17 | C34 | O36 | 20.9° | 126.2° |
N12 | C17 | C34 | O35 | 171.3° | 53.9° |
N12 | C17 | C33 | C37 | 65.2° | 172.7° |
N12 | C17 | C33 | H331 | 60.1° | 64.1° |
N12 | C17 | C33 | H332 | 169.6° | 51.5° |
N12 | C17 | C16 | C15 | 24.9° | 24.4° |
N12 | C17 | C16 | H161 | 150.2° | 92.1° |
N12 | C17 | C16 | H162 | 100.4° | 148.1° |
C17 | N12 | C14 | C15 | 21.2° | 10.5° |
C17 | N12 | C14 | C20 | 102.4° | 136.7° |
C17 | N12 | C14 | H14 | 143.7° | 105.7° |
C14 | N12 | C17 | C34 | 116.8° | 108.5° |
C14 | N12 | C17 | C33 | 122.4° | 127.3° |
C14 | N12 | C17 | C16 | 2.1° | 8.6° |
N12 | C14 | C15 | C16 | 36.1° | 25.2° |
N12 | C14 | C15 | C22 | 164.1° | 96.4° |
N12 | C14 | C15 | C20 | 124.9° | 126.3° |
N12 | C14 | C15 | H14 | 121.0° | 113.8° |
N12 | C14 | C15 | H15 | 82.9° | 144.0° |
N12 | C14 | C20 | H14 | 120.5° | 116.8° |
N12 | C14 | C20 | S29 | 133.5° | 146.9° |
N12 | C14 | C20 | C26 | 49.0° | 33.1° |
C34 | C17 | C33 | C16 | 127.6° | 119.3° |
C17 | C34 | O36 | O35 | 168.5° | 179.8° |
C17 | C34 | O36 | H36 | 180.0° | 179.9° |
C34 | C17 | C33 | C37 | 175.0° | 63.2° |
C34 | C17 | C33 | H331 | 59.7° | 60.0° |
C34 | C17 | C33 | H332 | 49.8° | 175.6° |
C34 | C17 | C16 | C15 | 139.5° | 92.8° |
C34 | C17 | C16 | H161 | 95.3° | 150.7° |
C34 | C17 | C16 | H162 | 14.2° | 30.9° |
C33 | C17 | C34 | O36 | 140.2° | 1.2° |
C33 | C17 | C34 | O35 | 52.0° | 178.6° |
C17 | C33 | C37 | H331 | 125.2° | 122.3° |
C17 | C33 | C37 | H332 | 125.3° | 120.3° |
C17 | C33 | H331 | H332 | 114.7° | 116.2° |
C17 | C33 | C37 | C44 | 163.4° | 57.7° |
C17 | C33 | C37 | C40 | 77.5° | 64.7° |
C17 | C33 | C37 | H37 | 41.9° | 177.6° |
C33 | C17 | C16 | C15 | 92.3° | 147.8° |
C33 | C17 | C16 | H161 | 32.9° | 31.3° |
C33 | C17 | C16 | H162 | 142.4° | 88.5° |
C16 | C17 | C34 | O36 | 87.5° | 119.8° |
C16 | C17 | C34 | O35 | 80.3° | 60.0° |
C16 | C17 | C33 | C37 | 47.5° | 56.1° |
C16 | C17 | C33 | H331 | 172.7° | 179.3° |
C16 | C17 | C33 | H332 | 77.8° | 65.0° |
C17 | C16 | C15 | H161 | 125.3° | 117.7° |
C17 | C16 | C15 | H162 | 125.3° | 123.5° |
C17 | C16 | H161 | H162 | 119.4° | 122.9° |
C17 | C16 | C15 | C22 | 164.0° | 94.7° |
C17 | C16 | C15 | C14 | 39.1° | 30.5° |
C17 | C16 | C15 | H15 | 83.4° | 149.0° |
O35 | C34 | O36 | H36 | 11.5° | 0.1° |
C37 | C33 | H331 | H332 | 114.7° | 118.8° |
C33 | C37 | C44 | C40 | 121.9° | 122.4° |
C33 | C37 | C44 | H37 | 118.7° | 120.3° |
C33 | C37 | C40 | H37 | 118.7° | 118.4° |
C33 | C37 | C44 | H441 | 54.8° | 56.3° |
C33 | C37 | C44 | H442 | 54.7° | 64.4° |
C33 | C37 | C44 | H443 | 180.0° | 176.4° |
C33 | C37 | C40 | H401 | 54.7° | 61.9° |
C33 | C37 | C40 | H402 | 54.7° | 177.8° |
C33 | C37 | C40 | H403 | 180.0° | 58.3° |
H331 | C33 | C37 | C44 | 71.3° | 180.0° |
H331 | C33 | C37 | C40 | 47.8° | 57.6° |
H331 | C33 | C37 | H37 | 167.1° | 60.1° |
H332 | C33 | C37 | C44 | 38.2° | 62.6° |
H332 | C33 | C37 | C40 | 157.3° | 175.0° |
H332 | C33 | C37 | H37 | 83.4° | 57.3° |
C44 | C37 | C40 | H37 | 121.5° | 117.6° |
C37 | C44 | H441 | H442 | 118.4° | 122.6° |
C37 | C44 | H441 | H443 | 123.2° | 121.7° |
C37 | C44 | H442 | H443 | 123.3° | 121.3° |
C44 | C37 | C40 | H401 | 174.5° | 62.1° |
C44 | C37 | C40 | H402 | 65.1° | 58.2° |
C44 | C37 | C40 | H403 | 60.2° | 177.6° |
C40 | C37 | C44 | H441 | 67.2° | 66.0° |
C40 | C37 | C44 | H442 | 176.6° | 173.3° |
C40 | C37 | C44 | H443 | 58.1° | 54.0° |
C37 | C40 | H401 | H402 | 117.1° | 121.9° |
C37 | C40 | H401 | H403 | 125.8° | 121.9° |
C37 | C40 | H402 | H403 | 125.9° | 121.4° |
H37 | C37 | C44 | H441 | 173.5° | 176.6° |
H37 | C37 | C44 | H442 | 64.0° | 55.9° |
H37 | C37 | C44 | H443 | 61.3° | 63.3° |
H37 | C37 | C40 | H401 | 63.9° | 179.7° |
H37 | C37 | C40 | H402 | 173.4° | 59.4° |
H37 | C37 | C40 | H403 | 61.3° | 60.0° |
H441 | C44 | H442 | H443 | 118.4° | 116.2° |
H401 | C40 | H402 | H403 | 117.1° | 116.4° |
C15 | C16 | H161 | H162 | 119.5° | 122.2° |
C16 | C15 | C22 | C14 | 120.4° | 117.8° |
C16 | C15 | C22 | H15 | 117.8° | 119.8° |
C16 | C15 | C14 | H15 | 119.0° | 118.7° |
C16 | C15 | C22 | O25 | 176.5° | 179.9° |
C16 | C15 | C22 | O24 | 18.1° | 0.2° |
C16 | C15 | C14 | C20 | 88.9° | 151.6° |
C16 | C15 | C14 | H14 | 157.1° | 88.6° |
H161 | C16 | C15 | C22 | 70.7° | 147.7° |
H161 | C16 | C15 | C14 | 164.4° | 87.2° |
H161 | C16 | C15 | H15 | 41.8° | 31.3° |
H162 | C16 | C15 | C22 | 38.7° | 28.9° |
H162 | C16 | C15 | C14 | 86.1° | 154.0° |
H162 | C16 | C15 | H15 | 151.3° | 87.5° |
C22 | C15 | C14 | H15 | 113.0° | 119.6° |
C15 | C22 | O25 | O24 | 164.5° | 179.8° |
C15 | C22 | O25 | H25 | 180.0° | 179.9° |
C22 | C15 | C14 | C20 | 39.1° | 29.9° |
C22 | C15 | C14 | H14 | 74.9° | 149.8° |
C14 | C15 | C22 | O25 | 56.2° | 62.3° |
C14 | C15 | C22 | O24 | 138.5° | 117.5° |
C15 | C14 | C20 | H14 | 122.1° | 121.0° |
C15 | C14 | C20 | S29 | 109.1° | 91.0° |
C15 | C14 | C20 | C26 | 68.4° | 89.0° |
H15 | C15 | C22 | O25 | 65.7° | 60.1° |
H15 | C15 | C22 | O24 | 99.7° | 120.0° |
H15 | C15 | C14 | C20 | 152.2° | 89.7° |
H15 | C15 | C14 | H14 | 38.1° | 30.2° |
O24 | C22 | O25 | H25 | 15.5° | 0.0° |
C14 | C20 | S29 | C26 | 177.8° | 180.0° |
C14 | C20 | S29 | C28 | 178.8° | 180.0° |
C14 | C20 | C26 | C27 | 178.7° | 180.0° |
C14 | C20 | C26 | H26 | 1.3° | 0.0° |
H14 | C14 | C20 | S29 | 13.0° | 30.0° |
H14 | C14 | C20 | C26 | 169.5° | 150.0° |
S29 | C20 | C26 | C27 | 1.1° | 0.0° |
S29 | C20 | C26 | H26 | 178.9° | 179.9° |
C20 | S29 | C28 | C27 | 0.7° | 0.0° |
C20 | S29 | C28 | H28 | 179.3° | 179.9° |
C26 | C20 | S29 | C28 | 1.0° | 0.0° |
C20 | C26 | C27 | H26 | 180.0° | 180.0° |
C20 | C26 | C27 | C28 | 0.6° | 0.0° |
C20 | C26 | C27 | H27 | 179.4° | 179.9° |
S29 | C28 | C27 | C26 | 0.2° | 0.0° |
S29 | C28 | C27 | H28 | 180.0° | 179.8° |
S29 | C28 | C27 | H27 | 179.9° | 179.9° |
C26 | C27 | C28 | H27 | 180.0° | 180.0° |
C26 | C27 | C28 | H28 | 179.8° | 179.9° |
H26 | C26 | C27 | C28 | 179.4° | 179.9° |
H26 | C26 | C27 | H27 | 0.6° | 0.1° |
H27 | C27 | C28 | H28 | 0.2° | 0.1° |