HJQ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F22 | C19 | sing | 1.35Å | 1.34Å | |
C19 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
C15 | N06 | sing | 1.47Å | 1.42Å | |
C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
C13 | C14 | sing | 1.53Å | 1.54Å | |
C13 | N04 | sing | 1.47Å | 1.51Å | |
C21 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
C12 | N04 | sing | 1.47Å | 1.44Å | |
C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
C14 | N06 | sing | 1.47Å | 1.51Å | |
N06 | C10 | sing | 1.47Å | 1.56Å | |
C11 | N04 | sing | 1.47Å | 1.49Å | |
C11 | C10 | sing | 1.53Å | 1.55Å | |
C16 | C05 | sing | 1.51Å | 1.54Å | |
C08 | C09 | sing | 1.53Å | 1.57Å | |
C08 | N02 | sing | 1.47Å | 1.50Å | |
C10 | C09 | sing | 1.53Å | 1.61Å | |
C03 | C05 | sing | 1.55Å | 1.56Å | |
C03 | C01 | sing | 1.54Å | 1.52Å | |
C05 | C07 | sing | 1.55Å | 1.55Å | |
N02 | C01 | sing | 1.48Å | 1.49Å | |
N02 | C07 | sing | 1.49Å | 1.50Å | |
C01 | H1 | sing | 1.09Å | 1.10Å | |
C01 | H2 | sing | 1.09Å | 1.10Å | |
C03 | H3 | sing | 1.09Å | 1.10Å | |
C03 | H4 | sing | 1.09Å | 1.10Å | |
C05 | H5 | sing | 1.09Å | 1.10Å | |
C07 | H6 | sing | 1.09Å | 1.10Å | |
C07 | H7 | sing | 1.09Å | 1.10Å | |
C08 | H8 | sing | 1.09Å | 1.10Å | |
C08 | H9 | sing | 1.09Å | 1.10Å | |
C09 | H10 | sing | 1.09Å | 1.10Å | |
C09 | H11 | sing | 1.09Å | 1.10Å | |
C10 | H12 | sing | 1.09Å | 1.10Å | |
C11 | H13 | sing | 1.09Å | 1.10Å | |
C11 | H14 | sing | 1.09Å | 1.10Å | |
C12 | H15 | sing | 1.09Å | 1.10Å | |
C12 | H16 | sing | 1.09Å | 1.10Å | |
C12 | H17 | sing | 1.09Å | 1.10Å | |
C13 | H18 | sing | 1.09Å | 1.10Å | |
C13 | H19 | sing | 1.09Å | 1.10Å | |
C14 | H20 | sing | 1.09Å | 1.10Å | |
C14 | H21 | sing | 1.09Å | 1.10Å | |
C15 | H22 | sing | 1.09Å | 1.10Å | |
C15 | H23 | sing | 1.09Å | 1.10Å | |
C15 | H24 | sing | 1.09Å | 1.10Å | |
C17 | H25 | sing | 1.08Å | 1.08Å | |
C18 | H26 | sing | 1.08Å | 1.08Å | |
C20 | H27 | sing | 1.08Å | 1.08Å | |
C21 | H28 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F22 | C19 | C20 | 120.7° | 120.0° |
F22 | C19 | C18 | 118.8° | 120.0° |
C20 | C19 | C18 | 120.5° | 120.0° |
C19 | C20 | C21 | 119.2° | 119.9° |
C19 | C20 | H27 | 120.4° | 120.0° |
C19 | C18 | C17 | 119.4° | 120.0° |
C19 | C18 | H26 | 120.3° | 120.0° |
C20 | C21 | C16 | 120.3° | 120.0° |
C21 | C20 | H27 | 120.4° | 120.0° |
C20 | C21 | H28 | 119.9° | 120.0° |
C15 | N06 | C14 | 113.0° | 111.0° |
C15 | N06 | C10 | 114.5° | 111.0° |
N06 | C15 | H22 | 109.5° | 109.5° |
N06 | C15 | H23 | 109.5° | 109.5° |
N06 | C15 | H24 | 109.5° | 109.5° |
C18 | C17 | C16 | 122.1° | 120.0° |
C18 | C17 | H25 | 118.9° | 120.0° |
C17 | C18 | H26 | 120.3° | 120.0° |
C14 | C13 | N04 | 108.7° | 109.4° |
C13 | C14 | N06 | 113.0° | 109.3° |
C14 | C13 | H18 | 109.6° | 109.5° |
C14 | C13 | H19 | 109.6° | 109.5° |
C13 | C14 | H20 | 108.6° | 109.5° |
C13 | C14 | H21 | 108.6° | 109.4° |
C13 | N04 | C12 | 113.8° | 111.0° |
C13 | N04 | C11 | 113.2° | 110.9° |
N04 | C13 | H18 | 109.7° | 109.5° |
N04 | C13 | H19 | 109.7° | 109.5° |
C21 | C16 | C17 | 118.5° | 120.0° |
C21 | C16 | C05 | 121.9° | 120.0° |
C16 | C21 | H28 | 119.9° | 120.0° |
C12 | N04 | C11 | 106.2° | 111.0° |
N04 | C12 | H15 | 109.5° | 109.5° |
N04 | C12 | H16 | 109.5° | 109.5° |
N04 | C12 | H17 | 109.4° | 109.5° |
C17 | C16 | C05 | 119.6° | 120.0° |
C16 | C17 | H25 | 118.9° | 120.0° |
C14 | N06 | C10 | 112.7° | 110.9° |
N06 | C14 | H20 | 108.6° | 109.5° |
N06 | C14 | H21 | 108.6° | 109.5° |
N06 | C10 | C11 | 113.1° | 109.4° |
N06 | C10 | C09 | 113.5° | 109.5° |
N06 | C10 | H12 | 105.2° | 109.5° |
N04 | C11 | C10 | 110.0° | 109.3° |
N04 | C11 | H13 | 109.3° | 109.5° |
N04 | C11 | H14 | 109.3° | 109.5° |
C11 | C10 | C09 | 114.0° | 109.5° |
C11 | C10 | H12 | 105.3° | 109.5° |
C10 | C11 | H13 | 109.3° | 109.5° |
C10 | C11 | H14 | 109.4° | 109.5° |
C16 | C05 | C03 | 116.5° | 110.7° |
C16 | C05 | C07 | 114.7° | 110.7° |
C16 | C05 | H5 | 106.4° | 110.8° |
C09 | C08 | N02 | 111.0° | 109.5° |
C08 | C09 | C10 | 111.8° | 109.5° |
C09 | C08 | H8 | 109.1° | 109.5° |
C09 | C08 | H9 | 109.1° | 109.4° |
C08 | C09 | H10 | 108.9° | 109.5° |
C08 | C09 | H11 | 108.8° | 109.5° |
C08 | N02 | C01 | 112.4° | 111.0° |
C08 | N02 | C07 | 111.6° | 111.2° |
N02 | C08 | H8 | 109.1° | 109.5° |
N02 | C08 | H9 | 109.1° | 109.4° |
C10 | C09 | H10 | 108.9° | 109.5° |
C10 | C09 | H11 | 108.9° | 109.5° |
C09 | C10 | H12 | 104.6° | 109.5° |
C05 | C03 | C01 | 106.6° | 105.1° |
C03 | C05 | C07 | 105.8° | 102.9° |
C05 | C03 | H3 | 110.2° | 110.3° |
C05 | C03 | H4 | 110.2° | 110.3° |
C03 | C05 | H5 | 106.3° | 110.7° |
C03 | C01 | N02 | 108.0° | 107.3° |
C03 | C01 | H1 | 109.8° | 109.9° |
C03 | C01 | H2 | 109.9° | 109.9° |
C01 | C03 | H3 | 110.2° | 110.3° |
C01 | C03 | H4 | 110.2° | 110.3° |
C05 | C07 | N02 | 107.1° | 103.4° |
C07 | C05 | H5 | 106.4° | 110.7° |
C05 | C07 | H6 | 110.1° | 110.7° |
C05 | C07 | H7 | 110.1° | 110.7° |
C01 | N02 | C07 | 107.7° | 105.6° |
N02 | C01 | H1 | 109.8° | 109.9° |
N02 | C01 | H2 | 109.8° | 109.9° |
N02 | C07 | H6 | 110.0° | 110.5° |
N02 | C07 | H7 | 110.0° | 110.8° |
H1 | C01 | H2 | 109.5° | 110.0° |
H3 | C03 | H4 | 109.5° | 110.4° |
H6 | C07 | H7 | 109.5° | 110.6° |
H8 | C08 | H9 | 109.5° | 109.5° |
H10 | C09 | H11 | 109.5° | 109.4° |
H13 | C11 | H14 | 109.5° | 109.5° |
H15 | C12 | H16 | 109.5° | 109.5° |
H15 | C12 | H17 | 109.5° | 109.5° |
H16 | C12 | H17 | 109.5° | 109.4° |
H18 | C13 | H19 | 109.5° | 109.5° |
H20 | C14 | H21 | 109.5° | 109.5° |
H22 | C15 | H23 | 109.5° | 109.5° |
H22 | C15 | H24 | 109.5° | 109.5° |
H23 | C15 | H24 | 109.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F22 | C19 | C20 | C18 | 179.6° | 179.8° |
F22 | C19 | C20 | C21 | 179.6° | 180.0° |
F22 | C19 | C18 | C17 | 179.9° | 179.8° |
F22 | C19 | C18 | H26 | 0.1° | 0.2° |
F22 | C19 | C20 | H27 | 0.4° | 0.2° |
C19 | C20 | C21 | H27 | 180.0° | 179.8° |
C20 | C19 | C18 | C17 | 0.3° | 0.0° |
C19 | C20 | C21 | C16 | 0.0° | 0.5° |
C20 | C19 | C18 | H26 | 179.7° | 180.0° |
C19 | C20 | C21 | H28 | 180.0° | 180.0° |
C18 | C19 | C20 | C21 | 0.1° | 0.2° |
C19 | C18 | C17 | H26 | 180.0° | 180.0° |
C19 | C18 | C17 | C16 | 0.5° | 0.0° |
C19 | C18 | C17 | H25 | 179.5° | 180.0° |
C18 | C19 | C20 | H27 | 179.9° | 180.0° |
C20 | C21 | C16 | H28 | 180.0° | 179.5° |
C20 | C21 | C16 | C17 | 0.2° | 0.5° |
C20 | C21 | C16 | C05 | 179.6° | 179.8° |
C15 | N06 | C14 | C13 | 82.0° | 64.6° |
C15 | N06 | C14 | C10 | 131.7° | 123.9° |
C15 | N06 | C10 | C11 | 84.3° | 64.5° |
C15 | N06 | C10 | C09 | 47.5° | 55.4° |
C15 | N06 | C10 | H12 | 161.3° | 175.5° |
C15 | N06 | C14 | H20 | 38.5° | 55.4° |
C15 | N06 | C14 | H21 | 157.5° | 175.5° |
N06 | C15 | H22 | H23 | 120.0° | 120.0° |
N06 | C15 | H22 | H24 | 120.0° | 120.0° |
N06 | C15 | H23 | H24 | 120.0° | 120.0° |
C18 | C17 | C16 | C21 | 0.5° | 0.2° |
C18 | C17 | C16 | H25 | 180.0° | 180.0° |
C18 | C17 | C16 | C05 | 179.8° | 180.0° |
C14 | C13 | N04 | H18 | 119.9° | 119.9° |
C14 | C13 | N04 | H19 | 119.9° | 120.0° |
C14 | C13 | N04 | C12 | 177.8° | 176.8° |
C13 | C14 | N06 | H20 | 120.5° | 120.0° |
C13 | C14 | N06 | H21 | 120.5° | 119.9° |
C13 | C14 | N06 | C10 | 49.7° | 59.3° |
C14 | C13 | N04 | C11 | 60.8° | 59.4° |
C14 | C13 | H18 | H19 | 120.3° | 120.1° |
C13 | C14 | H20 | H21 | 118.4° | 120.0° |
C13 | N04 | C12 | C11 | 125.2° | 123.8° |
N04 | C13 | C14 | N06 | 55.5° | 58.4° |
C13 | N04 | C11 | C10 | 58.3° | 59.3° |
C13 | N04 | C11 | H13 | 178.4° | 60.6° |
C13 | N04 | C11 | H14 | 61.8° | 179.3° |
C13 | N04 | C12 | H15 | 180.0° | 176.2° |
C13 | N04 | C12 | H16 | 60.0° | 56.2° |
C13 | N04 | C12 | H17 | 60.0° | 63.8° |
N04 | C13 | H18 | H19 | 120.4° | 120.1° |
N04 | C13 | C14 | H20 | 176.0° | 178.4° |
N04 | C13 | C14 | H21 | 65.0° | 61.5° |
C21 | C16 | C17 | C05 | 179.4° | 179.8° |
C21 | C16 | C05 | C03 | 124.4° | 58.8° |
C21 | C16 | C05 | C07 | 0.0° | 54.7° |
C21 | C16 | C05 | H5 | 117.3° | 177.9° |
C21 | C16 | C17 | H25 | 179.5° | 179.8° |
C16 | C21 | C20 | H27 | 180.0° | 179.8° |
C12 | N04 | C11 | C10 | 176.0° | 176.8° |
C12 | N04 | C11 | H13 | 56.0° | 63.3° |
C12 | N04 | C11 | H14 | 63.9° | 56.9° |
N04 | C12 | H15 | H16 | 120.0° | 120.0° |
N04 | C12 | H15 | H17 | 120.0° | 120.0° |
N04 | C12 | H16 | H17 | 120.0° | 120.0° |
C12 | N04 | C13 | H18 | 57.9° | 56.8° |
C12 | N04 | C13 | H19 | 62.3° | 63.2° |
C17 | C16 | C05 | C03 | 56.3° | 121.4° |
C17 | C16 | C05 | C07 | 179.3° | 125.1° |
C17 | C16 | C05 | H5 | 62.0° | 1.8° |
C16 | C17 | C18 | H26 | 179.5° | 180.0° |
C17 | C16 | C21 | H28 | 179.8° | 180.0° |
C14 | N06 | C10 | C11 | 46.6° | 59.4° |
C14 | N06 | C10 | C09 | 178.4° | 179.3° |
C14 | N06 | C10 | H12 | 67.8° | 60.6° |
N06 | C14 | C13 | H18 | 175.4° | 178.3° |
N06 | C14 | C13 | H19 | 64.4° | 61.6° |
N06 | C14 | H20 | H21 | 118.4° | 120.1° |
C14 | N06 | C15 | H22 | 180.0° | 56.0° |
C14 | N06 | C15 | H23 | 60.0° | 176.1° |
C14 | N06 | C15 | H24 | 60.0° | 64.0° |
N06 | C10 | C11 | N04 | 49.9° | 58.4° |
N06 | C10 | C11 | C09 | 131.6° | 120.0° |
N06 | C10 | C11 | H12 | 114.3° | 120.0° |
N06 | C10 | C09 | C08 | 141.8° | 65.1° |
N06 | C10 | C09 | H12 | 114.1° | 120.1° |
N06 | C10 | C09 | H10 | 97.8° | 55.0° |
N06 | C10 | C09 | H11 | 21.5° | 174.9° |
N06 | C10 | C11 | H13 | 170.0° | 61.5° |
N06 | C10 | C11 | H14 | 70.2° | 178.4° |
C10 | N06 | C14 | H20 | 170.2° | 179.3° |
C10 | N06 | C14 | H21 | 70.9° | 60.6° |
C10 | N06 | C15 | H22 | 49.2° | 179.9° |
C10 | N06 | C15 | H23 | 70.8° | 60.1° |
C10 | N06 | C15 | H24 | 169.3° | 59.8° |
N04 | C11 | C10 | H13 | 120.1° | 120.0° |
N04 | C11 | C10 | H14 | 120.1° | 119.9° |
N04 | C11 | C10 | C09 | 178.5° | 178.4° |
N04 | C11 | C10 | H12 | 64.4° | 61.6° |
N04 | C11 | H13 | H14 | 119.8° | 120.1° |
C11 | N04 | C12 | H15 | 54.7° | 60.0° |
C11 | N04 | C12 | H16 | 174.7° | 180.0° |
C11 | N04 | C12 | H17 | 65.3° | 60.0° |
C11 | N04 | C13 | H18 | 179.3° | 179.3° |
C11 | N04 | C13 | H19 | 59.1° | 60.7° |
C11 | C10 | C09 | C08 | 10.4° | 175.0° |
C11 | C10 | C09 | H12 | 114.5° | 120.0° |
C11 | C10 | C09 | H10 | 130.8° | 64.9° |
C11 | C10 | C09 | H11 | 109.9° | 55.1° |
C10 | C11 | H13 | H14 | 119.8° | 120.1° |
C16 | C05 | C03 | C07 | 128.8° | 118.3° |
C16 | C05 | C03 | H5 | 118.4° | 123.3° |
C16 | C05 | C03 | C01 | 130.8° | 140.3° |
C16 | C05 | C07 | H5 | 117.3° | 123.3° |
C16 | C05 | C07 | N02 | 118.5° | 155.7° |
C16 | C05 | C03 | H3 | 109.7° | 21.4° |
C16 | C05 | C03 | H4 | 11.2° | 100.8° |
C16 | C05 | C07 | H6 | 1.1° | 37.3° |
C16 | C05 | C07 | H7 | 121.9° | 85.6° |
C05 | C16 | C17 | H25 | 0.2° | 0.0° |
C05 | C16 | C21 | H28 | 0.4° | 0.2° |
C09 | C08 | N02 | H8 | 120.2° | 120.0° |
C09 | C08 | N02 | H9 | 120.2° | 119.9° |
C08 | C09 | C10 | H10 | 120.4° | 120.0° |
C08 | C09 | C10 | H11 | 120.3° | 120.0° |
C09 | C08 | N02 | C01 | 121.5° | 69.9° |
C09 | C08 | N02 | C07 | 117.3° | 172.8° |
C09 | C08 | H8 | H9 | 119.3° | 120.0° |
C08 | C09 | H10 | H11 | 118.9° | 120.0° |
C08 | C09 | C10 | H12 | 104.1° | 55.0° |
N02 | C08 | C09 | C10 | 96.1° | 180.0° |
C08 | N02 | C01 | C03 | 101.0° | 145.7° |
C08 | N02 | C07 | C05 | 103.0° | 159.5° |
C08 | N02 | C01 | C07 | 123.4° | 120.6° |
C08 | N02 | C01 | H1 | 139.2° | 94.8° |
C08 | N02 | C01 | H2 | 18.8° | 26.3° |
C08 | N02 | C07 | H6 | 16.6° | 41.0° |
C08 | N02 | C07 | H7 | 137.3° | 81.9° |
N02 | C08 | H8 | H9 | 119.3° | 120.0° |
N02 | C08 | C09 | H10 | 24.2° | 60.0° |
N02 | C08 | C09 | H11 | 143.5° | 60.0° |
C10 | C09 | C08 | H8 | 24.1° | 60.0° |
C10 | C09 | C08 | H9 | 143.6° | 60.0° |
C10 | C09 | H10 | H11 | 118.9° | 120.0° |
C09 | C10 | C11 | H13 | 58.4° | 58.4° |
C09 | C10 | C11 | H14 | 61.4° | 61.7° |
C05 | C03 | C01 | H3 | 119.5° | 118.9° |
C05 | C03 | C01 | H4 | 119.6° | 118.9° |
C03 | C05 | C07 | H5 | 112.8° | 118.3° |
C05 | C03 | C01 | N02 | 14.8° | 1.1° |
C03 | C05 | C07 | N02 | 11.4° | 37.3° |
C05 | C03 | C01 | H1 | 104.9° | 120.5° |
C05 | C03 | C01 | H2 | 134.6° | 118.3° |
C05 | C03 | H3 | H4 | 121.3° | 122.2° |
C03 | C05 | C07 | H6 | 131.0° | 81.0° |
C03 | C05 | C07 | H7 | 108.2° | 156.0° |
C01 | C03 | C05 | C07 | 2.0° | 22.0° |
C03 | C01 | N02 | H1 | 119.8° | 119.4° |
C03 | C01 | N02 | H2 | 119.8° | 119.4° |
C03 | C01 | N02 | C07 | 22.4° | 25.1° |
C03 | C01 | H1 | H2 | 120.7° | 121.1° |
C01 | C03 | H3 | H4 | 121.3° | 122.1° |
C01 | C03 | C05 | H5 | 110.8° | 96.4° |
C05 | C07 | N02 | C01 | 20.9° | 39.0° |
C05 | C07 | N02 | H6 | 119.6° | 118.5° |
C05 | C07 | N02 | H7 | 119.6° | 118.6° |
C07 | C05 | C03 | H3 | 121.5° | 96.9° |
C07 | C05 | C03 | H4 | 117.6° | 140.8° |
C05 | C07 | H6 | H7 | 121.1° | 123.0° |
N02 | C01 | H1 | H2 | 120.7° | 121.1° |
N02 | C01 | C03 | H3 | 134.4° | 120.1° |
N02 | C01 | C03 | H4 | 104.7° | 117.8° |
C01 | N02 | C07 | H6 | 140.5° | 79.5° |
C01 | N02 | C07 | H7 | 98.7° | 157.6° |
C01 | N02 | C08 | H8 | 118.3° | 170.1° |
C01 | N02 | C08 | H9 | 1.3° | 50.1° |
C07 | N02 | C01 | H1 | 97.4° | 144.5° |
C07 | N02 | C01 | H2 | 142.2° | 94.3° |
N02 | C07 | C05 | H5 | 124.1° | 81.0° |
N02 | C07 | H6 | H7 | 121.1° | 123.1° |
C07 | N02 | C08 | H8 | 2.9° | 52.8° |
C07 | N02 | C08 | H9 | 122.5° | 67.2° |
H1 | C01 | C03 | H3 | 14.6° | 120.5° |
H1 | C01 | C03 | H4 | 135.5° | 1.6° |
H2 | C01 | C03 | H3 | 105.9° | 0.6° |
H2 | C01 | C03 | H4 | 15.0° | 122.8° |
H3 | C03 | C05 | H5 | 8.7° | 144.7° |
H4 | C03 | C05 | H5 | 129.6° | 22.5° |
H5 | C05 | C07 | H6 | 116.3° | 160.6° |
H5 | C05 | C07 | H7 | 4.5° | 37.7° |
H8 | C08 | C09 | H10 | 144.4° | 60.0° |
H8 | C08 | C09 | H11 | 96.3° | 180.0° |
H9 | C08 | C09 | H10 | 96.0° | 179.9° |
H9 | C08 | C09 | H11 | 23.3° | 60.0° |
H10 | C09 | C10 | H12 | 16.3° | 175.1° |
H11 | C09 | C10 | H12 | 135.6° | 65.0° |
H12 | C10 | C11 | H13 | 55.7° | 178.4° |
H12 | C10 | C11 | H14 | 175.5° | 58.4° |
H15 | C12 | H16 | H17 | 120.0° | 120.0° |
H18 | C13 | C14 | H20 | 64.1° | 61.7° |
H18 | C13 | C14 | H21 | 54.8° | 58.4° |
H19 | C13 | C14 | H20 | 56.1° | 58.4° |
H19 | C13 | C14 | H21 | 175.1° | 178.4° |
H22 | C15 | H23 | H24 | 120.0° | 120.0° |
H25 | C17 | C18 | H26 | 0.5° | 0.0° |
H27 | C20 | C21 | H28 | 0.0° | 0.2° |