EQY
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F20 | C19 | sing | 1.35Å | 1.35Å | |
C18 | C19 | doub | 1.39Å | 1.37Å | Aromatic |
C18 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
C19 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
F17 | C16 | sing | 1.35Å | 1.35Å | |
C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
C21 | C14 | doub | 1.40Å | 1.38Å | Aromatic |
C15 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
C14 | C13 | sing | 1.47Å | 1.53Å | |
N11 | C10 | doub | 1.31Å | 1.31Å | Aromatic |
N11 | N12 | sing | 1.40Å | 1.39Å | Aromatic |
C13 | N12 | sing | 1.37Å | 1.47Å | Aromatic |
C13 | C05 | doub | 1.40Å | 1.51Å | Aromatic |
C10 | N09 | sing | 1.33Å | 1.33Å | Aromatic |
N12 | C08 | sing | 1.37Å | 1.36Å | Aromatic |
O04 | C03 | doub | 1.21Å | 1.22Å | |
N09 | C08 | doub | 1.33Å | 1.31Å | Aromatic |
C05 | C03 | sing | 1.47Å | 1.42Å | |
C05 | C06 | sing | 1.47Å | 1.37Å | Aromatic |
C03 | O02 | sing | 1.35Å | 1.35Å | |
C08 | N07 | sing | 1.34Å | 1.37Å | Aromatic |
O02 | C01 | sing | 1.45Å | 1.44Å | |
C06 | N07 | doub | 1.32Å | 1.38Å | Aromatic |
C06 | C22 | sing | 1.48Å | 1.48Å | |
C27 | C22 | doub | 1.40Å | 1.40Å | Aromatic |
C27 | N26 | sing | 1.32Å | 1.32Å | Aromatic |
C22 | C23 | sing | 1.40Å | 1.41Å | Aromatic |
N26 | C25 | doub | 1.32Å | 1.33Å | Aromatic |
C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
C25 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
C10 | H1 | sing | 1.08Å | 1.08Å | |
C23 | H2 | sing | 1.08Å | 1.08Å | |
C27 | H3 | sing | 1.08Å | 1.08Å | |
C25 | H4 | sing | 1.08Å | 1.08Å | |
C24 | H5 | sing | 1.08Å | 1.08Å | |
C01 | H6 | sing | 1.09Å | 1.10Å | |
C01 | H7 | sing | 1.09Å | 1.10Å | |
C01 | H8 | sing | 1.09Å | 1.10Å | |
C15 | H9 | sing | 1.08Å | 1.08Å | |
C18 | H10 | sing | 1.08Å | 1.08Å | |
C21 | H11 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F20 | C19 | C18 | 119.3° | 119.9° |
F20 | C19 | C21 | 120.8° | 119.9° |
C19 | C18 | C16 | 120.0° | 120.3° |
C18 | C19 | C21 | 120.0° | 120.1° |
C19 | C18 | H10 | 120.0° | 119.8° |
C18 | C16 | F17 | 118.2° | 120.0° |
C18 | C16 | C15 | 120.2° | 120.2° |
C16 | C18 | H10 | 120.0° | 119.9° |
C19 | C21 | C14 | 120.7° | 119.9° |
C19 | C21 | H11 | 119.7° | 120.1° |
F17 | C16 | C15 | 121.6° | 119.9° |
C16 | C15 | C14 | 120.0° | 119.8° |
C16 | C15 | H9 | 120.0° | 120.1° |
C21 | C14 | C15 | 119.2° | 119.7° |
C21 | C14 | C13 | 120.4° | 120.1° |
C14 | C21 | H11 | 119.6° | 120.1° |
C15 | C14 | C13 | 120.4° | 120.1° |
C14 | C15 | H9 | 120.0° | 120.1° |
C14 | C13 | N12 | 107.6° | 120.6° |
C14 | C13 | C05 | 111.4° | 120.7° |
C10 | N11 | N12 | 107.9° | 107.0° |
N11 | C10 | N09 | 109.1° | 109.6° |
N11 | C10 | H1 | 125.5° | 125.2° |
N11 | N12 | C13 | 130.4° | 132.5° |
N11 | N12 | C08 | 104.8° | 106.5° |
N12 | C13 | C05 | 109.7° | 118.7° |
C13 | N12 | C08 | 124.7° | 121.0° |
C13 | C05 | C03 | 115.3° | 121.0° |
C13 | C05 | C06 | 122.1° | 118.0° |
C10 | N09 | C08 | 108.4° | 109.8° |
N09 | C10 | H1 | 125.4° | 125.2° |
N12 | C08 | N09 | 109.7° | 107.1° |
N12 | C08 | N07 | 121.4° | 121.5° |
O04 | C03 | C05 | 118.6° | 120.0° |
O04 | C03 | O02 | 119.3° | 120.0° |
N09 | C08 | N07 | 128.9° | 131.5° |
C03 | C05 | C06 | 122.3° | 121.0° |
C05 | C03 | O02 | 122.0° | 120.0° |
C05 | C06 | N07 | 121.0° | 119.3° |
C05 | C06 | C22 | 124.7° | 120.3° |
C03 | O02 | C01 | 120.1° | 117.0° |
C08 | N07 | C06 | 119.6° | 121.5° |
O02 | C01 | H6 | 109.5° | 109.5° |
O02 | C01 | H7 | 109.5° | 109.5° |
O02 | C01 | H8 | 109.5° | 109.5° |
N07 | C06 | C22 | 111.4° | 120.3° |
C06 | C22 | C27 | 121.7° | 120.6° |
C06 | C22 | C23 | 119.5° | 120.5° |
C22 | C27 | N26 | 120.7° | 120.6° |
C27 | C22 | C23 | 118.7° | 118.9° |
C22 | C27 | H3 | 119.6° | 119.7° |
C27 | N26 | C25 | 121.5° | 121.9° |
N26 | C27 | H3 | 119.6° | 119.7° |
C22 | C23 | C24 | 118.1° | 118.3° |
C22 | C23 | H2 | 120.9° | 120.8° |
N26 | C25 | C24 | 121.2° | 121.0° |
N26 | C25 | H4 | 119.4° | 119.4° |
C23 | C24 | C25 | 119.7° | 119.3° |
C24 | C23 | H2 | 121.0° | 120.9° |
C23 | C24 | H5 | 120.2° | 120.4° |
C24 | C25 | H4 | 119.4° | 119.5° |
C25 | C24 | H5 | 120.2° | 120.3° |
H6 | C01 | H7 | 109.5° | 109.5° |
H6 | C01 | H8 | 109.5° | 109.5° |
H7 | C01 | H8 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F20 | C19 | C18 | C21 | 179.5° | 179.7° |
F20 | C19 | C18 | C16 | 179.7° | 180.0° |
F20 | C19 | C21 | C14 | 179.8° | 179.7° |
F20 | C19 | C18 | H10 | 0.3° | 0.3° |
F20 | C19 | C21 | H11 | 0.2° | 0.3° |
C19 | C18 | C16 | H10 | 180.0° | 179.7° |
C19 | C18 | C16 | F17 | 179.9° | 180.0° |
C19 | C18 | C16 | C15 | 0.2° | 0.0° |
C18 | C19 | C21 | C14 | 0.3° | 0.6° |
C18 | C19 | C21 | H11 | 179.7° | 180.0° |
C16 | C18 | C19 | C21 | 0.2° | 0.3° |
C18 | C16 | F17 | C15 | 179.8° | 180.0° |
C18 | C16 | C15 | C14 | 0.1° | 0.0° |
C18 | C16 | C15 | H9 | 179.9° | 180.0° |
C19 | C21 | C14 | H11 | 180.0° | 179.4° |
C19 | C21 | C14 | C15 | 0.2° | 0.5° |
C19 | C21 | C14 | C13 | 179.1° | 179.7° |
C21 | C19 | C18 | H10 | 179.8° | 180.0° |
F17 | C16 | C15 | C14 | 179.9° | 180.0° |
F17 | C16 | C15 | H9 | 0.1° | 0.0° |
F17 | C16 | C18 | H10 | 0.1° | 0.3° |
C16 | C15 | C14 | C21 | 0.1° | 0.3° |
C16 | C15 | C14 | H9 | 180.0° | 180.0° |
C16 | C15 | C14 | C13 | 179.2° | 180.0° |
C15 | C16 | C18 | H10 | 179.9° | 179.7° |
C21 | C14 | C15 | C13 | 179.3° | 179.7° |
C21 | C14 | C13 | N12 | 112.7° | 114.7° |
C21 | C14 | C13 | C05 | 127.0° | 65.3° |
C21 | C14 | C15 | H9 | 179.9° | 179.7° |
C15 | C14 | C13 | N12 | 66.5° | 65.0° |
C15 | C14 | C13 | C05 | 53.7° | 115.0° |
C15 | C14 | C21 | H11 | 179.8° | 180.0° |
C14 | C13 | N12 | N11 | 62.6° | 0.0° |
C14 | C13 | N12 | C05 | 121.3° | 180.0° |
C14 | C13 | N12 | C08 | 115.0° | 179.7° |
C14 | C13 | C05 | C03 | 68.1° | 0.1° |
C14 | C13 | C05 | C06 | 105.9° | 180.0° |
C13 | C14 | C15 | H9 | 0.8° | 0.0° |
C13 | C14 | C21 | H11 | 0.9° | 0.3° |
C10 | N11 | N12 | C13 | 179.7° | 180.0° |
N11 | C10 | N09 | H1 | 180.0° | 179.7° |
C10 | N11 | N12 | C08 | 1.7° | 0.2° |
N11 | C10 | N09 | C08 | 1.2° | 0.3° |
N11 | N12 | C13 | C08 | 177.6° | 179.7° |
N11 | N12 | C13 | C05 | 176.1° | 180.0° |
N12 | N11 | C10 | N09 | 1.8° | 0.0° |
N11 | N12 | C08 | N09 | 1.0° | 0.4° |
N11 | N12 | C08 | N07 | 179.2° | 179.6° |
N12 | N11 | C10 | H1 | 178.2° | 179.7° |
C13 | N12 | C08 | N09 | 179.1° | 179.8° |
N12 | C13 | C05 | C03 | 172.9° | 179.9° |
N12 | C13 | C05 | C06 | 13.1° | 0.1° |
C13 | N12 | C08 | N07 | 1.1° | 0.6° |
C05 | C13 | N12 | C08 | 6.3° | 0.3° |
C13 | C05 | C03 | O04 | 14.4° | 6.3° |
C13 | C05 | C03 | C06 | 174.0° | 179.9° |
C13 | C05 | C03 | O02 | 164.2° | 173.8° |
C13 | C05 | C06 | N07 | 15.1° | 0.1° |
C13 | C05 | C06 | C22 | 173.8° | 180.0° |
C10 | N09 | C08 | N12 | 0.1° | 0.4° |
C10 | N09 | C08 | N07 | 179.7° | 179.6° |
N12 | C08 | N09 | N07 | 179.8° | 179.1° |
N12 | C08 | N07 | C06 | 1.6° | 0.6° |
O04 | C03 | C05 | O02 | 178.6° | 179.9° |
O04 | C03 | C05 | C06 | 171.7° | 173.9° |
O04 | C03 | O02 | C01 | 3.6° | 5.5° |
N09 | C08 | N07 | C06 | 178.6° | 179.7° |
C08 | N09 | C10 | H1 | 178.8° | 180.0° |
C05 | C03 | O02 | C01 | 177.8° | 174.4° |
C03 | C05 | C06 | N07 | 171.3° | 180.0° |
C03 | C05 | C06 | C22 | 12.7° | 0.1° |
C06 | C05 | C03 | O02 | 9.7° | 6.1° |
C05 | C06 | N07 | C08 | 8.7° | 0.4° |
C05 | C06 | N07 | C22 | 161.3° | 179.9° |
C05 | C06 | C22 | C27 | 99.1° | 90.5° |
C05 | C06 | C22 | C23 | 83.7° | 89.5° |
C03 | O02 | C01 | H6 | 180.0° | 180.0° |
C03 | O02 | C01 | H7 | 60.0° | 60.0° |
C03 | O02 | C01 | H8 | 60.0° | 60.0° |
C08 | N07 | C06 | C22 | 169.9° | 179.7° |
O02 | C01 | H6 | H7 | 120.0° | 120.0° |
O02 | C01 | H6 | H8 | 120.0° | 120.0° |
O02 | C01 | H7 | H8 | 120.0° | 120.0° |
N07 | C06 | C22 | C27 | 100.4° | 89.5° |
N07 | C06 | C22 | C23 | 76.7° | 90.5° |
C06 | C22 | C27 | C23 | 177.2° | 180.0° |
C06 | C22 | C27 | N26 | 178.9° | 180.0° |
C06 | C22 | C23 | C24 | 179.0° | 180.0° |
C06 | C22 | C23 | H2 | 1.0° | 0.3° |
C06 | C22 | C27 | H3 | 1.1° | 0.0° |
C22 | C27 | N26 | H3 | 180.0° | 180.0° |
C22 | C27 | N26 | C25 | 0.7° | 0.3° |
C27 | C22 | C23 | C24 | 1.8° | 0.0° |
C27 | C22 | C23 | H2 | 178.2° | 179.7° |
N26 | C27 | C22 | C23 | 1.8° | 0.0° |
C27 | N26 | C25 | C24 | 0.3° | 0.5° |
C27 | N26 | C25 | H4 | 179.7° | 179.9° |
C22 | C23 | C24 | H2 | 180.0° | 179.7° |
C22 | C23 | C24 | C25 | 0.9° | 0.3° |
C23 | C22 | C27 | H3 | 178.3° | 180.0° |
C22 | C23 | C24 | H5 | 179.1° | 179.7° |
N26 | C25 | C24 | C23 | 0.2° | 0.5° |
N26 | C25 | C24 | H4 | 180.0° | 179.5° |
C25 | N26 | C27 | H3 | 179.3° | 179.7° |
N26 | C25 | C24 | H5 | 179.8° | 179.5° |
C23 | C24 | C25 | H5 | 180.0° | 180.0° |
C23 | C24 | C25 | H4 | 179.8° | 179.9° |
C25 | C24 | C23 | H2 | 179.1° | 180.0° |
H2 | C23 | C24 | H5 | 0.9° | 0.1° |
H4 | C25 | C24 | H5 | 0.2° | 0.1° |
H6 | C01 | H7 | H8 | 120.0° | 120.0° |