81H
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F34 | C33 | sing | 1.35Å | 1.37Å | |
C33 | C32 | doub | 1.38Å | 1.36Å | Aromatic |
C33 | C35 | sing | 1.38Å | 1.37Å | Aromatic |
C32 | C30 | sing | 1.38Å | 1.37Å | Aromatic |
C35 | C36 | doub | 1.38Å | 1.39Å | Aromatic |
C30 | F31 | sing | 1.35Å | 1.35Å | |
C30 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
F19 | C18 | sing | 1.40Å | 1.35Å | |
C36 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
F20 | C18 | sing | 1.40Å | 1.34Å | |
C29 | C21 | sing | 1.51Å | 1.53Å | |
C18 | C21 | sing | 1.53Å | 1.55Å | |
C18 | C17 | sing | 1.51Å | 1.53Å | |
C21 | C22 | sing | 1.53Å | 1.54Å | |
C21 | O28 | sing | 1.43Å | 1.43Å | |
C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
C17 | N14 | sing | 1.32Å | 1.34Å | Aromatic |
C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
C22 | N23 | sing | 1.46Å | 1.45Å | |
N14 | C13 | doub | 1.32Å | 1.33Å | Aromatic |
N24 | N23 | sing | 1.29Å | 1.34Å | Aromatic |
N24 | N25 | doub | 1.29Å | 1.28Å | Aromatic |
N23 | C27 | sing | 1.35Å | 1.32Å | Aromatic |
N25 | N26 | sing | 1.29Å | 1.35Å | Aromatic |
C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
C15 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
C12 | C11 | sing | 1.48Å | 1.48Å | |
C27 | N26 | doub | 1.31Å | 1.29Å | Aromatic |
C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
C11 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
C9 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
F4 | C2 | sing | 1.40Å | 1.33Å | |
F1 | C2 | sing | 1.40Å | 1.32Å | |
C7 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
C6 | O5 | sing | 1.36Å | 1.41Å | |
C2 | O5 | sing | 1.43Å | 1.33Å | |
C2 | F3 | sing | 1.40Å | 1.33Å | |
C10 | H1 | sing | 1.08Å | 1.08Å | |
C13 | H2 | sing | 1.08Å | 1.08Å | |
C15 | H3 | sing | 1.08Å | 1.08Å | |
C16 | H4 | sing | 1.08Å | 1.08Å | |
C22 | H5 | sing | 1.09Å | 1.10Å | |
C22 | H6 | sing | 1.09Å | 1.10Å | |
C27 | H7 | sing | 1.08Å | 1.08Å | |
C32 | H8 | sing | 1.08Å | 1.08Å | |
C35 | H9 | sing | 1.08Å | 1.08Å | |
C36 | H10 | sing | 1.08Å | 1.08Å | |
C7 | H11 | sing | 1.08Å | 1.08Å | |
C8 | H12 | sing | 1.08Å | 1.08Å | |
C9 | H13 | sing | 1.08Å | 1.08Å | |
O28 | H14 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F34 | C33 | C32 | 117.8° | 120.0° |
F34 | C33 | C35 | 119.1° | 120.0° |
C32 | C33 | C35 | 123.0° | 120.0° |
C33 | C32 | C30 | 116.8° | 119.9° |
C33 | C32 | H8 | 121.6° | 120.0° |
C33 | C35 | C36 | 118.3° | 120.0° |
C33 | C35 | H9 | 120.8° | 120.0° |
C32 | C30 | F31 | 116.9° | 120.0° |
C32 | C30 | C29 | 124.2° | 120.0° |
C30 | C32 | H8 | 121.6° | 120.1° |
C35 | C36 | C29 | 121.5° | 120.0° |
C36 | C35 | H9 | 120.8° | 120.0° |
C35 | C36 | H10 | 119.2° | 120.0° |
F31 | C30 | C29 | 118.8° | 120.0° |
C30 | C29 | C36 | 116.0° | 120.0° |
C30 | C29 | C21 | 123.0° | 120.0° |
F19 | C18 | F20 | 107.8° | 109.5° |
F19 | C18 | C21 | 104.5° | 109.5° |
F19 | C18 | C17 | 108.6° | 109.5° |
C36 | C29 | C21 | 120.9° | 120.0° |
C29 | C36 | H10 | 119.2° | 120.0° |
F20 | C18 | C21 | 107.7° | 109.5° |
F20 | C18 | C17 | 109.3° | 109.5° |
C29 | C21 | C18 | 109.1° | 109.5° |
C29 | C21 | C22 | 111.7° | 109.5° |
C29 | C21 | O28 | 112.6° | 109.4° |
C21 | C18 | C17 | 118.5° | 109.5° |
C18 | C21 | C22 | 109.1° | 109.5° |
C18 | C21 | O28 | 105.8° | 109.5° |
C18 | C17 | C16 | 122.8° | 119.5° |
C18 | C17 | N14 | 114.4° | 119.5° |
C22 | C21 | O28 | 108.4° | 109.5° |
C21 | C22 | N23 | 111.9° | 109.5° |
C21 | C22 | H5 | 108.9° | 109.5° |
C21 | C22 | H6 | 108.8° | 109.5° |
C21 | O28 | H14 | 109.5° | 114.0° |
C16 | C17 | N14 | 122.6° | 121.0° |
C17 | C16 | C15 | 118.1° | 119.3° |
C17 | C16 | H4 | 120.9° | 120.4° |
C17 | N14 | C13 | 118.0° | 121.8° |
C16 | C15 | C12 | 120.6° | 118.3° |
C16 | C15 | H3 | 119.7° | 120.8° |
C15 | C16 | H4 | 120.9° | 120.3° |
C22 | N23 | N24 | 121.5° | 126.5° |
C22 | N23 | C27 | 130.0° | 126.4° |
N23 | C22 | H5 | 108.9° | 109.5° |
N23 | C22 | H6 | 108.9° | 109.4° |
N14 | C13 | C12 | 124.2° | 120.6° |
N14 | C13 | H2 | 117.9° | 119.7° |
N23 | N24 | N25 | 106.4° | 108.8° |
N24 | N23 | C27 | 108.0° | 107.1° |
N24 | N25 | N26 | 110.5° | 109.4° |
N23 | C27 | N26 | 109.4° | 106.7° |
N23 | C27 | H7 | 125.3° | 126.7° |
N25 | N26 | C27 | 105.7° | 108.0° |
C13 | C12 | C15 | 116.5° | 119.0° |
C13 | C12 | C11 | 121.8° | 120.6° |
C12 | C13 | H2 | 117.9° | 119.7° |
C15 | C12 | C11 | 121.7° | 120.5° |
C12 | C15 | H3 | 119.7° | 120.9° |
C12 | C11 | C10 | 120.9° | 120.1° |
C12 | C11 | C8 | 121.2° | 120.1° |
N26 | C27 | H7 | 125.3° | 126.6° |
C10 | C11 | C8 | 118.0° | 119.8° |
C11 | C10 | C9 | 121.3° | 119.9° |
C11 | C10 | H1 | 119.3° | 120.0° |
C11 | C8 | C7 | 121.3° | 119.9° |
C11 | C8 | H12 | 119.3° | 120.1° |
C10 | C9 | C6 | 119.6° | 120.1° |
C9 | C10 | H1 | 119.3° | 120.0° |
C10 | C9 | H13 | 120.2° | 119.9° |
C8 | C7 | C6 | 119.7° | 120.1° |
C8 | C7 | H11 | 120.2° | 120.0° |
C7 | C8 | H12 | 119.4° | 120.0° |
C9 | C6 | C7 | 120.1° | 120.1° |
C9 | C6 | O5 | 119.3° | 120.0° |
C6 | C9 | H13 | 120.2° | 120.0° |
F4 | C2 | F1 | 108.4° | 109.5° |
F4 | C2 | O5 | 110.7° | 109.5° |
F4 | C2 | F3 | 108.1° | 109.5° |
F1 | C2 | O5 | 110.8° | 109.4° |
F1 | C2 | F3 | 106.9° | 109.4° |
C7 | C6 | O5 | 120.5° | 119.9° |
C6 | C7 | H11 | 120.2° | 119.9° |
C6 | O5 | C2 | 118.1° | 116.9° |
O5 | C2 | F3 | 111.8° | 109.5° |
H5 | C22 | H6 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F34 | C33 | C32 | C35 | 179.1° | 179.9° |
F34 | C33 | C32 | C30 | 179.1° | 180.0° |
F34 | C33 | C35 | C36 | 179.4° | 179.8° |
F34 | C33 | C32 | H8 | 0.9° | 0.0° |
F34 | C33 | C35 | H9 | 0.6° | 0.0° |
C33 | C32 | C30 | H8 | 180.0° | 180.0° |
C32 | C33 | C35 | C36 | 1.5° | 0.3° |
C33 | C32 | C30 | F31 | 175.2° | 180.0° |
C33 | C32 | C30 | C29 | 2.6° | 0.1° |
C32 | C33 | C35 | H9 | 178.5° | 180.0° |
C35 | C33 | C32 | C30 | 0.1° | 0.1° |
C33 | C35 | C36 | H9 | 180.0° | 179.8° |
C33 | C35 | C36 | C29 | 0.7° | 0.5° |
C35 | C33 | C32 | H8 | 180.0° | 180.0° |
C33 | C35 | C36 | H10 | 179.3° | 180.0° |
C32 | C30 | F31 | C29 | 177.9° | 179.9° |
C32 | C30 | C29 | C36 | 3.3° | 0.3° |
C32 | C30 | C29 | C21 | 175.1° | 180.0° |
C35 | C36 | C29 | C30 | 1.5° | 0.6° |
C35 | C36 | C29 | H10 | 180.0° | 179.5° |
C35 | C36 | C29 | C21 | 176.9° | 179.7° |
F31 | C30 | C29 | C36 | 174.4° | 179.8° |
F31 | C30 | C29 | C21 | 7.2° | 0.0° |
F31 | C30 | C32 | H8 | 4.8° | 0.0° |
C30 | C29 | C36 | C21 | 178.4° | 179.7° |
C30 | C29 | C21 | C18 | 81.0° | 60.0° |
C30 | C29 | C21 | C22 | 39.6° | 60.0° |
C30 | C29 | C21 | O28 | 161.9° | 179.9° |
C29 | C30 | C32 | H8 | 177.4° | 180.0° |
C30 | C29 | C36 | H10 | 178.5° | 180.0° |
F19 | C18 | F20 | C21 | 112.2° | 120.0° |
F19 | C18 | F20 | C17 | 117.8° | 120.0° |
F19 | C18 | C21 | C29 | 60.6° | 60.0° |
F19 | C18 | C21 | C17 | 121.0° | 120.0° |
F19 | C18 | C21 | C22 | 61.6° | 180.0° |
F19 | C18 | C21 | O28 | 178.0° | 60.0° |
F19 | C18 | C17 | C16 | 136.3° | 60.0° |
F19 | C18 | C17 | N14 | 38.8° | 119.7° |
C36 | C29 | C21 | C18 | 100.7° | 120.3° |
C36 | C29 | C21 | C22 | 138.7° | 119.7° |
C36 | C29 | C21 | O28 | 16.4° | 0.2° |
C29 | C36 | C35 | H9 | 179.3° | 179.7° |
F20 | C18 | C21 | C29 | 53.8° | 60.0° |
F20 | C18 | C21 | C17 | 124.6° | 120.0° |
F20 | C18 | C21 | C22 | 176.0° | 60.0° |
F20 | C18 | C21 | O28 | 67.5° | 180.0° |
F20 | C18 | C17 | C16 | 18.9° | 60.0° |
F20 | C18 | C17 | N14 | 156.1° | 120.3° |
C29 | C21 | C18 | C22 | 122.2° | 120.0° |
C29 | C21 | C18 | O28 | 121.4° | 120.0° |
C29 | C21 | C18 | C17 | 178.4° | NaN° |
C29 | C21 | C22 | O28 | 124.6° | 120.0° |
C29 | C21 | C22 | N23 | 56.6° | 55.0° |
C29 | C21 | C22 | H5 | 63.7° | 65.0° |
C29 | C21 | C22 | H6 | 177.0° | 175.0° |
C21 | C29 | C36 | H10 | 3.1° | 0.3° |
C29 | C21 | O28 | H14 | 180.0° | 60.1° |
C18 | C21 | C22 | O28 | 114.7° | 120.0° |
C21 | C18 | C17 | C16 | 104.8° | 180.0° |
C21 | C18 | C17 | N14 | 80.1° | 0.3° |
C18 | C21 | C22 | N23 | 177.3° | 175.0° |
C18 | C21 | C22 | H5 | 56.9° | 55.0° |
C18 | C21 | C22 | H6 | 62.4° | 65.0° |
C18 | C21 | O28 | H14 | 61.0° | 59.9° |
C17 | C18 | C21 | C22 | 59.4° | 60.0° |
C17 | C18 | C21 | O28 | 57.0° | 60.0° |
C18 | C17 | C16 | N14 | 174.7° | 179.8° |
C18 | C17 | C16 | C15 | 173.0° | 180.0° |
C18 | C17 | N14 | C13 | 172.9° | 180.0° |
C18 | C17 | C16 | H4 | 7.0° | 0.1° |
C21 | C22 | N23 | H5 | 120.4° | 120.0° |
C21 | C22 | N23 | H6 | 120.3° | 120.0° |
C21 | C22 | N23 | N24 | 118.7° | 55.0° |
C21 | C22 | N23 | C27 | 51.4° | 125.0° |
C21 | C22 | H5 | H6 | 118.9° | 120.0° |
C22 | C21 | O28 | H14 | 55.9° | 180.0° |
O28 | C21 | C22 | N23 | 68.0° | 65.0° |
O28 | C21 | C22 | H5 | 171.6° | 175.1° |
O28 | C21 | C22 | H6 | 52.4° | 55.0° |
C17 | C16 | C15 | H4 | 180.0° | 179.9° |
C16 | C17 | N14 | C13 | 2.2° | 0.2° |
C17 | C16 | C15 | C12 | 0.3° | 0.0° |
C17 | C16 | C15 | H3 | 179.7° | 179.9° |
N14 | C17 | C16 | C15 | 1.7° | 0.2° |
C17 | N14 | C13 | C12 | 0.7° | 0.0° |
C17 | N14 | C13 | H2 | 179.3° | 180.0° |
N14 | C17 | C16 | H4 | 178.3° | 179.7° |
C16 | C15 | C12 | C13 | 1.6° | 0.3° |
C16 | C15 | C12 | H3 | 180.0° | 180.0° |
C16 | C15 | C12 | C11 | 175.2° | 180.0° |
C22 | N23 | N24 | C27 | 172.0° | 180.0° |
C22 | N23 | N24 | N25 | 170.4° | 180.0° |
C22 | N23 | C27 | N26 | 169.2° | 180.0° |
N23 | C22 | H5 | H6 | 118.9° | 120.0° |
C22 | N23 | C27 | H7 | 10.8° | 0.3° |
N14 | C13 | C12 | H2 | 180.0° | 180.0° |
N14 | C13 | C12 | C15 | 1.2° | 0.3° |
N14 | C13 | C12 | C11 | 175.6° | 180.0° |
N23 | N24 | N25 | N26 | 0.7° | 0.0° |
N24 | N23 | C27 | N26 | 1.9° | 0.0° |
N24 | N23 | C22 | H5 | 1.7° | 175.0° |
N24 | N23 | C22 | H6 | 120.9° | 65.0° |
N24 | N23 | C27 | H7 | 178.1° | 179.7° |
N25 | N24 | N23 | C27 | 1.6° | 0.0° |
N24 | N25 | N26 | C27 | 0.5° | 0.0° |
N23 | C27 | N26 | N25 | 1.5° | 0.0° |
N23 | C27 | N26 | H7 | 180.0° | 179.7° |
C27 | N23 | C22 | H5 | 171.8° | 5.0° |
C27 | N23 | C22 | H6 | 68.9° | 115.0° |
N25 | N26 | C27 | H7 | 178.5° | 179.7° |
C13 | C12 | C15 | C11 | 176.8° | 179.7° |
C13 | C12 | C11 | C10 | 12.3° | 0.0° |
C13 | C12 | C11 | C8 | 167.6° | 179.9° |
C13 | C12 | C15 | H3 | 178.4° | 179.7° |
C15 | C12 | C11 | C10 | 164.3° | 179.7° |
C15 | C12 | C11 | C8 | 15.8° | 0.2° |
C15 | C12 | C13 | H2 | 178.8° | 179.7° |
C12 | C15 | C16 | H4 | 179.7° | 179.9° |
C12 | C11 | C10 | C8 | 179.9° | 180.0° |
C12 | C11 | C10 | C9 | 178.5° | 180.0° |
C12 | C11 | C8 | C7 | 178.5° | 180.0° |
C12 | C11 | C10 | H1 | 1.5° | 0.3° |
C11 | C12 | C13 | H2 | 4.4° | 0.0° |
C11 | C12 | C15 | H3 | 4.8° | 0.0° |
C12 | C11 | C8 | H12 | 1.5° | 0.1° |
C11 | C10 | C9 | H1 | 180.0° | 179.7° |
C10 | C11 | C8 | C7 | 1.4° | 0.0° |
C11 | C10 | C9 | C6 | 0.2° | 0.3° |
C10 | C11 | C8 | H12 | 178.6° | 180.0° |
C11 | C10 | C9 | H13 | 179.8° | 179.7° |
C8 | C11 | C10 | C9 | 1.5° | 0.0° |
C11 | C8 | C7 | H12 | 180.0° | 180.0° |
C11 | C8 | C7 | C6 | 0.3° | 0.3° |
C8 | C11 | C10 | H1 | 178.6° | 179.7° |
C11 | C8 | C7 | H11 | 179.7° | 179.7° |
C10 | C9 | C6 | H13 | 180.0° | 180.0° |
C10 | C9 | C6 | C7 | 2.0° | 0.6° |
C10 | C9 | C6 | O5 | 173.6° | 180.0° |
C8 | C7 | C6 | C9 | 2.1° | 0.6° |
C8 | C7 | C6 | H11 | 180.0° | 180.0° |
C8 | C7 | C6 | O5 | 173.5° | 180.0° |
C9 | C6 | C7 | O5 | 175.5° | 179.4° |
C9 | C6 | O5 | C2 | 87.0° | 0.6° |
C6 | C9 | C10 | H1 | 179.7° | 180.0° |
C9 | C6 | C7 | H11 | 177.9° | 179.5° |
F4 | C2 | F1 | O5 | 121.6° | 120.0° |
F4 | C2 | F1 | F3 | 116.3° | 120.0° |
F4 | C2 | O5 | C6 | 66.1° | 60.1° |
F4 | C2 | O5 | F3 | 120.6° | 120.1° |
F1 | C2 | O5 | C6 | 54.1° | 180.0° |
F1 | C2 | O5 | F3 | 119.2° | 119.9° |
C7 | C6 | O5 | C2 | 97.4° | 180.0° |
C6 | C7 | C8 | H12 | 179.7° | 179.7° |
C7 | C6 | C9 | H13 | 178.0° | 179.4° |
C6 | O5 | C2 | F3 | 173.3° | 60.0° |
O5 | C6 | C7 | H11 | 6.5° | 0.0° |
O5 | C6 | C9 | H13 | 6.4° | 0.0° |
H1 | C10 | C9 | H13 | 0.3° | 0.0° |
H3 | C15 | C16 | H4 | 0.3° | 0.0° |
H9 | C35 | C36 | H10 | 0.7° | 0.2° |
H11 | C7 | C8 | H12 | 0.3° | 0.3° |