2QH
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F34 | C25 | sing | 1.35Å | 1.35Å | |
C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
C24 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
C25 | C26 | sing | 1.40Å | 1.40Å | Aromatic |
C29 | C30 | doub | 1.38Å | 1.38Å | Aromatic |
C29 | C28 | sing | 1.40Å | 1.40Å | Aromatic |
C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
C30 | C31 | sing | 1.38Å | 1.38Å | Aromatic |
C26 | C28 | sing | 1.48Å | 1.48Å | |
C26 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
F20 | C14 | sing | 1.40Å | 1.40Å | |
C28 | C33 | doub | 1.39Å | 1.39Å | Aromatic |
C31 | N32 | doub | 1.32Å | 1.32Å | Aromatic |
C13 | N12 | sing | 1.47Å | 1.48Å | |
C13 | C14 | sing | 1.53Å | 1.54Å | |
C33 | N32 | sing | 1.32Å | 1.32Å | Aromatic |
N12 | C11 | doub | 1.28Å | 1.29Å | |
C22 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
C22 | C10 | sing | 1.51Å | 1.51Å | |
C14 | F21 | sing | 1.40Å | 1.40Å | |
C14 | C15 | sing | 1.54Å | 1.54Å | |
C11 | C10 | sing | 1.51Å | 1.50Å | |
C11 | N16 | sing | 1.38Å | 1.38Å | |
C10 | C4 | sing | 1.51Å | 1.51Å | |
C10 | N18 | sing | 1.47Å | 1.47Å | |
C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
C15 | N16 | sing | 1.47Å | 1.48Å | |
C1 | C2 | sing | 1.51Å | 1.51Å | |
N16 | C17 | sing | 1.37Å | 1.37Å | |
C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
N18 | C17 | doub | 1.30Å | 1.30Å | |
C17 | N19 | sing | 1.37Å | 1.38Å | |
C2 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
C7 | O8 | sing | 1.36Å | 1.36Å | |
O8 | C9 | sing | 1.43Å | 1.43Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C1 | H3 | sing | 1.09Å | 1.10Å | |
C3 | H4 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C9 | H7 | sing | 1.09Å | 1.10Å | |
C9 | H8 | sing | 1.09Å | 1.10Å | |
C9 | H9 | sing | 1.09Å | 1.10Å | |
C13 | H10 | sing | 1.09Å | 1.10Å | |
C13 | H11 | sing | 1.09Å | 1.10Å | |
C15 | H12 | sing | 1.09Å | 1.10Å | |
C15 | H13 | sing | 1.09Å | 1.10Å | |
N19 | H14 | sing | 0.97Å | 1.00Å | |
N19 | H15 | sing | 0.97Å | 1.00Å | |
C23 | H16 | sing | 1.08Å | 1.08Å | |
C24 | H17 | sing | 1.08Å | 1.08Å | |
C27 | H18 | sing | 1.08Å | 1.08Å | |
C29 | H19 | sing | 1.08Å | 1.08Å | |
C30 | H20 | sing | 1.08Å | 1.08Å | |
C31 | H21 | sing | 1.08Å | 1.08Å | |
C33 | H22 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F34 | C25 | C24 | 120.1° | 120.1° |
F34 | C25 | C26 | 120.1° | 120.1° |
C25 | C24 | C23 | 120.1° | 120.1° |
C24 | C25 | C26 | 119.8° | 119.8° |
C25 | C24 | H17 | 120.0° | 120.0° |
C24 | C23 | C22 | 120.3° | 120.3° |
C24 | C23 | H16 | 119.9° | 119.9° |
C23 | C24 | H17 | 120.0° | 119.9° |
C25 | C26 | C28 | 120.1° | 120.1° |
C25 | C26 | C27 | 119.7° | 119.8° |
C30 | C29 | C28 | 118.3° | 118.3° |
C29 | C30 | C31 | 119.3° | 119.3° |
C30 | C29 | H19 | 120.9° | 120.8° |
C29 | C30 | H20 | 120.3° | 120.4° |
C29 | C28 | C26 | 120.6° | 120.5° |
C29 | C28 | C33 | 118.9° | 118.9° |
C28 | C29 | H19 | 120.8° | 120.9° |
C23 | C22 | C27 | 120.2° | 120.2° |
C23 | C22 | C10 | 119.9° | 119.9° |
C22 | C23 | H16 | 119.9° | 119.9° |
C30 | C31 | N32 | 121.0° | 121.0° |
C31 | C30 | H20 | 120.3° | 120.3° |
C30 | C31 | H21 | 119.5° | 119.5° |
C28 | C26 | C27 | 120.1° | 120.1° |
C26 | C28 | C33 | 120.6° | 120.5° |
C26 | C27 | C22 | 119.9° | 119.8° |
C26 | C27 | H18 | 120.0° | 120.1° |
F20 | C14 | C13 | 109.5° | 109.5° |
F20 | C14 | F21 | 109.4° | 109.4° |
F20 | C14 | C15 | 109.5° | 109.4° |
C28 | C33 | N32 | 120.6° | 120.6° |
C28 | C33 | H22 | 119.7° | 119.7° |
C31 | N32 | C33 | 121.9° | 121.9° |
N32 | C31 | H21 | 119.5° | 119.5° |
N12 | C13 | C14 | 114.9° | 110.4° |
C13 | N12 | C11 | 121.4° | 119.3° |
N12 | C13 | H10 | 108.1° | 109.3° |
N12 | C13 | H11 | 108.1° | 109.4° |
C13 | C14 | F21 | 109.4° | 109.4° |
C13 | C14 | C15 | 109.6° | 109.7° |
C14 | C13 | H10 | 108.1° | 109.3° |
C14 | C13 | H11 | 108.1° | 109.3° |
N32 | C33 | H22 | 119.7° | 119.7° |
N12 | C11 | C10 | 131.7° | 130.3° |
N12 | C11 | N16 | 122.6° | 124.5° |
C27 | C22 | C10 | 119.9° | 119.9° |
C22 | C27 | H18 | 120.0° | 120.1° |
C22 | C10 | C11 | 110.7° | 110.7° |
C22 | C10 | C4 | 110.6° | 110.5° |
C22 | C10 | N18 | 110.6° | 110.6° |
F21 | C14 | C15 | 109.5° | 109.4° |
C14 | C15 | N16 | 109.7° | 107.2° |
C14 | C15 | H12 | 109.4° | 109.9° |
C14 | C15 | H13 | 109.4° | 109.9° |
C10 | C11 | N16 | 105.6° | 105.2° |
C11 | C10 | C4 | 110.6° | 110.5° |
C11 | C10 | N18 | 103.4° | 103.8° |
C11 | N16 | C15 | 122.3° | 121.8° |
C11 | N16 | C17 | 109.3° | 109.8° |
C4 | C10 | N18 | 110.7° | 110.5° |
C10 | C4 | C3 | 120.0° | 120.0° |
C10 | C4 | C5 | 120.0° | 119.9° |
C10 | N18 | C17 | 108.2° | 108.1° |
C4 | C3 | C2 | 120.1° | 120.1° |
C3 | C4 | C5 | 120.1° | 120.1° |
C4 | C3 | H4 | 119.9° | 120.0° |
C3 | C2 | C1 | 120.0° | 120.1° |
C3 | C2 | C7 | 119.9° | 119.9° |
C2 | C3 | H4 | 120.0° | 120.0° |
C15 | N16 | C17 | 128.4° | 128.4° |
N16 | C15 | H12 | 109.4° | 109.9° |
N16 | C15 | H13 | 109.4° | 109.9° |
C1 | C2 | C7 | 120.0° | 120.0° |
C2 | C1 | H1 | 109.5° | 109.5° |
C2 | C1 | H2 | 109.5° | 109.5° |
C2 | C1 | H3 | 109.4° | 109.5° |
N16 | C17 | N18 | 113.0° | 113.0° |
N16 | C17 | N19 | 123.5° | 123.5° |
C4 | C5 | C6 | 120.1° | 120.0° |
C4 | C5 | H5 | 119.9° | 120.0° |
N18 | C17 | N19 | 123.5° | 123.5° |
C17 | N19 | H14 | 120.0° | 119.9° |
C17 | N19 | H15 | 120.0° | 120.0° |
C2 | C7 | C6 | 119.9° | 119.9° |
C2 | C7 | O8 | 120.1° | 120.0° |
C5 | C6 | C7 | 119.9° | 119.9° |
C6 | C5 | H5 | 119.9° | 119.9° |
C5 | C6 | H6 | 120.0° | 120.0° |
C6 | C7 | O8 | 120.1° | 120.1° |
C7 | C6 | H6 | 120.0° | 120.0° |
C7 | O8 | C9 | 117.0° | 117.0° |
O8 | C9 | H7 | 109.5° | 109.5° |
O8 | C9 | H8 | 109.5° | 109.5° |
O8 | C9 | H9 | 109.4° | 109.5° |
H1 | C1 | H2 | 109.5° | 109.4° |
H1 | C1 | H3 | 109.5° | 109.4° |
H2 | C1 | H3 | 109.5° | 109.5° |
H7 | C9 | H8 | 109.5° | 109.5° |
H7 | C9 | H9 | 109.5° | 109.4° |
H8 | C9 | H9 | 109.5° | 109.5° |
H10 | C13 | H11 | 109.5° | 109.2° |
H12 | C15 | H13 | 109.5° | 110.0° |
H14 | N19 | H15 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F34 | C25 | C24 | C26 | 180.0° | 180.0° |
F34 | C25 | C24 | C23 | 180.0° | 179.9° |
F34 | C25 | C26 | C28 | 0.0° | 0.0° |
F34 | C25 | C26 | C27 | 180.0° | 179.9° |
F34 | C25 | C24 | H17 | 0.0° | 0.1° |
C25 | C24 | C23 | H17 | 180.0° | 180.0° |
C25 | C24 | C23 | C22 | 0.1° | 0.0° |
C24 | C25 | C26 | C28 | 180.0° | 179.9° |
C24 | C25 | C26 | C27 | 0.0° | 0.0° |
C25 | C24 | C23 | H16 | 179.9° | 180.0° |
C23 | C24 | C25 | C26 | 0.1° | 0.0° |
C24 | C23 | C22 | H16 | 180.0° | 180.0° |
C24 | C23 | C22 | C27 | 0.1° | 0.0° |
C24 | C23 | C22 | C10 | 180.0° | 179.7° |
C25 | C26 | C28 | C29 | 72.4° | 49.7° |
C25 | C26 | C28 | C27 | 180.0° | 179.9° |
C25 | C26 | C28 | C33 | 107.5° | 130.0° |
C25 | C26 | C27 | C22 | 0.0° | 0.0° |
C26 | C25 | C24 | H17 | 180.0° | 180.0° |
C25 | C26 | C27 | H18 | 180.0° | 179.7° |
C30 | C29 | C28 | H19 | 180.0° | 180.0° |
C29 | C30 | C31 | H20 | 180.0° | 180.0° |
C30 | C29 | C28 | C26 | 180.0° | 180.0° |
C30 | C29 | C28 | C33 | 0.1° | 0.3° |
C29 | C30 | C31 | N32 | 0.0° | 0.0° |
C29 | C30 | C31 | H21 | 180.0° | 180.0° |
C28 | C29 | C30 | C31 | 0.0° | 0.0° |
C29 | C28 | C26 | C33 | 179.9° | 179.7° |
C29 | C28 | C26 | C27 | 107.6° | 130.2° |
C29 | C28 | C33 | N32 | 0.1° | 0.5° |
C28 | C29 | C30 | H20 | 180.0° | 180.0° |
C29 | C28 | C33 | H22 | 179.9° | 179.8° |
C23 | C22 | C27 | C26 | 0.1° | 0.0° |
C23 | C22 | C27 | C10 | 179.9° | 179.7° |
C23 | C22 | C10 | C11 | 12.3° | 31.8° |
C23 | C22 | C10 | C4 | 135.3° | 91.0° |
C23 | C22 | C10 | N18 | 101.7° | 146.3° |
C22 | C23 | C24 | H17 | 179.9° | 180.0° |
C23 | C22 | C27 | H18 | 180.0° | 179.7° |
C30 | C31 | N32 | H21 | 180.0° | 179.9° |
C30 | C31 | N32 | C33 | 0.0° | 0.3° |
C31 | C30 | C29 | H19 | 180.0° | 180.0° |
C26 | C28 | C33 | N32 | 180.0° | 179.8° |
C28 | C26 | C27 | C22 | 180.0° | 179.9° |
C28 | C26 | C27 | H18 | 0.0° | 0.3° |
C26 | C28 | C29 | H19 | 0.0° | 0.0° |
C26 | C28 | C33 | H22 | 0.0° | 0.1° |
C27 | C26 | C28 | C33 | 72.5° | 50.1° |
C26 | C27 | C22 | H18 | 180.0° | 179.7° |
C26 | C27 | C22 | C10 | 180.0° | 179.7° |
F20 | C14 | C13 | N12 | 76.1° | 177.2° |
F20 | C14 | C13 | F21 | 119.9° | 119.9° |
F20 | C14 | C13 | C15 | 120.1° | 120.1° |
F20 | C14 | F21 | C15 | 120.0° | 119.8° |
F20 | C14 | C15 | N16 | 72.2° | 172.9° |
F20 | C14 | C13 | H10 | 44.7° | 57.0° |
F20 | C14 | C13 | H11 | 163.1° | 62.5° |
F20 | C14 | C15 | H12 | 47.8° | 53.5° |
F20 | C14 | C15 | H13 | 167.8° | 67.8° |
C28 | C33 | N32 | C31 | 0.1° | 0.6° |
C28 | C33 | N32 | H22 | 180.0° | 179.7° |
C33 | C28 | C29 | H19 | 179.9° | 179.7° |
N32 | C31 | C30 | H20 | 180.0° | 179.9° |
C31 | N32 | C33 | H22 | 180.0° | 179.7° |
N12 | C13 | C14 | H10 | 120.8° | 120.3° |
N12 | C13 | C14 | H11 | 120.8° | 120.3° |
N12 | C13 | C14 | F21 | 164.0° | 62.9° |
N12 | C13 | C14 | C15 | 44.0° | 57.2° |
C13 | N12 | C11 | C10 | 179.9° | 178.9° |
C13 | N12 | C11 | N16 | 0.7° | 1.5° |
N12 | C13 | H10 | H11 | 117.6° | 119.6° |
C14 | C13 | N12 | C11 | 20.6° | 31.1° |
C13 | C14 | F21 | C15 | 120.1° | 120.3° |
C13 | C14 | C15 | N16 | 47.9° | 52.8° |
C14 | C13 | H10 | H11 | 117.5° | 119.5° |
C13 | C14 | C15 | H12 | 167.9° | 66.6° |
C13 | C14 | C15 | H13 | 72.1° | 172.1° |
C33 | N32 | C31 | H21 | 180.0° | 179.7° |
N12 | C11 | C10 | C22 | 54.2° | 60.6° |
N12 | C11 | C10 | N16 | 179.3° | 179.6° |
N12 | C11 | C10 | C4 | 68.8° | 62.1° |
N12 | C11 | C10 | N18 | 172.7° | 179.3° |
N12 | C11 | N16 | C15 | 7.6° | 1.1° |
N12 | C11 | N16 | C17 | 172.5° | 179.1° |
C11 | N12 | C13 | H10 | 141.4° | 89.2° |
C11 | N12 | C13 | H11 | 100.2° | 151.3° |
C27 | C22 | C10 | C11 | 167.8° | 147.9° |
C27 | C22 | C10 | C4 | 44.8° | 89.3° |
C27 | C22 | C10 | N18 | 78.2° | 33.4° |
C27 | C22 | C23 | H16 | 179.9° | 180.0° |
C22 | C10 | C11 | C4 | 123.0° | 122.7° |
C22 | C10 | C11 | N18 | 118.5° | 118.7° |
C22 | C10 | C11 | N16 | 125.1° | 119.7° |
C22 | C10 | C4 | N18 | 123.0° | 122.7° |
C22 | C10 | C4 | C3 | 49.4° | 91.3° |
C22 | C10 | C4 | C5 | 130.6° | 88.8° |
C22 | C10 | N18 | C17 | 122.7° | 119.3° |
C10 | C22 | C23 | H16 | 0.0° | 0.3° |
C10 | C22 | C27 | H18 | 0.1° | 0.1° |
F21 | C14 | C15 | N16 | 167.9° | 67.3° |
F21 | C14 | C13 | H10 | 75.2° | 176.8° |
F21 | C14 | C13 | H11 | 43.2° | 57.4° |
F21 | C14 | C15 | H12 | 72.1° | 173.3° |
F21 | C14 | C15 | H13 | 47.9° | 52.1° |
C14 | C15 | N16 | C11 | 32.4° | 25.5° |
C14 | C15 | N16 | H12 | 120.0° | 119.4° |
C14 | C15 | N16 | H13 | 120.0° | 119.4° |
C14 | C15 | N16 | C17 | 147.8° | 154.2° |
C15 | C14 | C13 | H10 | 164.8° | 63.1° |
C15 | C14 | C13 | H11 | 76.8° | 177.5° |
C14 | C15 | H12 | H13 | 119.9° | 121.2° |
C11 | C10 | C4 | N18 | 114.0° | 114.4° |
C11 | C10 | C4 | C3 | 73.7° | 145.8° |
C10 | C11 | N16 | C15 | 173.0° | 178.5° |
C10 | C11 | N16 | C17 | 6.9° | 1.2° |
C11 | C10 | C4 | C5 | 106.3° | 34.1° |
C11 | C10 | N18 | C17 | 4.1° | 0.5° |
N16 | C11 | C10 | C4 | 111.9° | 117.5° |
N16 | C11 | C10 | N18 | 6.6° | 1.1° |
C11 | N16 | C15 | C17 | 179.9° | 179.7° |
C11 | N16 | C17 | N18 | 4.5° | 1.0° |
C11 | N16 | C17 | N19 | 175.4° | 179.0° |
C11 | N16 | C15 | H12 | 152.4° | 94.0° |
C11 | N16 | C15 | H13 | 87.7° | 144.9° |
C10 | C4 | C3 | C5 | 180.0° | 179.9° |
C10 | C4 | C3 | C2 | 180.0° | 180.0° |
C4 | C10 | N18 | C17 | 114.3° | 118.0° |
C10 | C4 | C5 | C6 | 180.0° | 180.0° |
C10 | C4 | C3 | H4 | 0.0° | 0.1° |
C10 | C4 | C5 | H5 | 0.0° | 0.0° |
N18 | C10 | C4 | C3 | 172.4° | 31.4° |
C10 | N18 | C17 | N16 | 0.1° | 0.2° |
N18 | C10 | C4 | C5 | 7.6° | 148.5° |
C10 | N18 | C17 | N19 | 180.0° | 179.7° |
C4 | C3 | C2 | H4 | 180.0° | 180.0° |
C4 | C3 | C2 | C1 | 180.0° | 180.0° |
C4 | C3 | C2 | C7 | 0.0° | 0.3° |
C3 | C4 | C5 | C6 | 0.0° | 0.0° |
C3 | C4 | C5 | H5 | 180.0° | 179.9° |
C3 | C2 | C1 | C7 | 180.0° | 179.7° |
C2 | C3 | C4 | C5 | 0.0° | 0.0° |
C3 | C2 | C7 | C6 | 0.0° | 0.5° |
C3 | C2 | C7 | O8 | 180.0° | 179.7° |
C3 | C2 | C1 | H1 | 90.0° | 89.7° |
C3 | C2 | C1 | H2 | 150.0° | 30.3° |
C3 | C2 | C1 | H3 | 30.0° | 150.3° |
C15 | N16 | C17 | N18 | 175.3° | 178.8° |
C15 | N16 | C17 | N19 | 4.7° | 1.3° |
N16 | C15 | H12 | H13 | 119.8° | 121.1° |
C1 | C2 | C7 | C6 | 180.0° | 179.7° |
C1 | C2 | C7 | O8 | 0.0° | 0.0° |
C2 | C1 | H1 | H2 | 120.0° | 120.0° |
C2 | C1 | H1 | H3 | 120.0° | 120.1° |
C2 | C1 | H2 | H3 | 120.0° | 120.0° |
C1 | C2 | C3 | H4 | 0.0° | 0.0° |
N16 | C17 | N18 | N19 | 179.9° | 180.0° |
C17 | N16 | C15 | H12 | 27.7° | 86.4° |
C17 | N16 | C15 | H13 | 92.2° | 34.8° |
N16 | C17 | N19 | H14 | 179.9° | 0.0° |
N16 | C17 | N19 | H15 | 0.1° | 180.0° |
C4 | C5 | C6 | H5 | 180.0° | 180.0° |
C4 | C5 | C6 | C7 | 0.0° | 0.2° |
C5 | C4 | C3 | H4 | 180.0° | 180.0° |
C4 | C5 | C6 | H6 | 180.0° | 180.0° |
N18 | C17 | N19 | H14 | 0.0° | 180.0° |
N18 | C17 | N19 | H15 | 180.0° | 0.1° |
C17 | N19 | H14 | H15 | 180.0° | 179.9° |
C2 | C7 | C6 | C5 | 0.0° | 0.5° |
C2 | C7 | C6 | O8 | 180.0° | 179.8° |
C2 | C7 | O8 | C9 | 115.7° | 180.0° |
C7 | C2 | C1 | H1 | 90.0° | 90.0° |
C7 | C2 | C1 | H2 | 30.0° | 150.0° |
C7 | C2 | C1 | H3 | 150.0° | 30.0° |
C7 | C2 | C3 | H4 | 180.0° | 179.7° |
C2 | C7 | C6 | H6 | 180.0° | 179.8° |
C5 | C6 | C7 | H6 | 180.0° | 179.7° |
C5 | C6 | C7 | O8 | 180.0° | 179.7° |
C6 | C7 | O8 | C9 | 64.3° | 0.3° |
C7 | C6 | C5 | H5 | 180.0° | 179.8° |
O8 | C7 | C6 | H6 | 0.0° | 0.0° |
C7 | O8 | C9 | H7 | 180.0° | 60.0° |
C7 | O8 | C9 | H8 | 60.0° | 180.0° |
C7 | O8 | C9 | H9 | 60.0° | 60.0° |
O8 | C9 | H7 | H8 | 120.0° | 120.0° |
O8 | C9 | H7 | H9 | 120.0° | 120.0° |
O8 | C9 | H8 | H9 | 120.0° | 120.0° |
H1 | C1 | H2 | H3 | 120.0° | 119.9° |
H5 | C5 | C6 | H6 | 0.0° | 0.1° |
H7 | C9 | H8 | H9 | 120.0° | 120.0° |
H16 | C23 | C24 | H17 | 0.1° | 0.0° |
H19 | C29 | C30 | H20 | 0.0° | 0.0° |
H20 | C30 | C31 | H21 | 0.0° | 0.0° |