5Q6
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F | C16 | sing | 1.35Å | 1.34Å | |
O2 | C15 | sing | 1.36Å | 1.35Å | |
O1 | C5 | doub | 1.22Å | 1.23Å | |
C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
C16 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
O3 | C17 | sing | 1.36Å | 1.35Å | |
C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
C5 | C6 | sing | 1.48Å | 1.51Å | |
C5 | C4 | sing | 1.47Å | 1.49Å | |
C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
C6 | N | doub | 1.33Å | 1.34Å | Aromatic |
N | C10 | sing | 1.32Å | 1.35Å | Aromatic |
C9 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
C10 | C11 | sing | 1.48Å | 1.48Å | |
C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
C17 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
C17 | C | sing | 1.39Å | 1.39Å | Aromatic |
C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
C4 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
O | C | sing | 1.36Å | 1.35Å | |
C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
C | C1 | doub | 1.38Å | 1.39Å | Aromatic |
C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
C1 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C7 | H4 | sing | 1.08Å | 1.08Å | |
C8 | H5 | sing | 1.08Å | 1.08Å | |
C9 | H6 | sing | 1.08Å | 1.08Å | |
O2 | H7 | sing | 0.97Å | 0.95Å | |
C14 | H8 | sing | 1.08Å | 1.08Å | |
C13 | H9 | sing | 1.08Å | 1.08Å | |
C12 | H10 | sing | 1.08Å | 1.08Å | |
O3 | H11 | sing | 0.97Å | 0.95Å | |
O | H12 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F | C16 | C15 | 118.8° | 120.1° |
F | C16 | C11 | 119.6° | 120.2° |
O2 | C15 | C16 | 120.1° | 120.0° |
O2 | C15 | C14 | 120.8° | 120.0° |
C15 | O2 | H7 | 109.5° | 114.0° |
O1 | C5 | C6 | 120.2° | 120.0° |
O1 | C5 | C4 | 118.4° | 120.0° |
C15 | C16 | C11 | 121.6° | 119.7° |
C16 | C15 | C14 | 119.2° | 120.0° |
C16 | C11 | C10 | 121.6° | 120.1° |
C16 | C11 | C12 | 118.6° | 119.8° |
O3 | C17 | C4 | 120.6° | 120.2° |
O3 | C17 | C | 119.1° | 120.2° |
C17 | O3 | H11 | 109.5° | 114.0° |
C15 | C14 | C13 | 119.9° | 120.2° |
C15 | C14 | H8 | 120.1° | 119.9° |
C6 | C5 | C4 | 121.3° | 120.0° |
C5 | C6 | C7 | 120.7° | 119.7° |
C5 | C6 | N | 116.4° | 119.7° |
C5 | C4 | C17 | 119.6° | 120.2° |
C5 | C4 | C3 | 121.5° | 120.2° |
C8 | C7 | C6 | 118.4° | 119.3° |
C7 | C8 | C9 | 119.6° | 118.6° |
C8 | C7 | H4 | 120.8° | 120.4° |
C7 | C8 | H5 | 120.2° | 120.7° |
C7 | C6 | N | 123.0° | 120.7° |
C6 | C7 | H4 | 120.8° | 120.3° |
C8 | C9 | C10 | 118.8° | 119.3° |
C9 | C8 | H5 | 120.2° | 120.7° |
C8 | C9 | H6 | 120.6° | 120.4° |
C6 | N | C10 | 118.1° | 121.5° |
N | C10 | C9 | 122.3° | 120.7° |
N | C10 | C11 | 115.5° | 119.6° |
C9 | C10 | C11 | 122.2° | 119.7° |
C10 | C9 | H6 | 120.6° | 120.3° |
C10 | C11 | C12 | 119.6° | 120.1° |
C11 | C12 | C13 | 120.3° | 120.0° |
C11 | C12 | H10 | 119.9° | 120.0° |
C4 | C17 | C | 120.1° | 119.6° |
C17 | C4 | C3 | 118.9° | 119.6° |
C17 | C | O | 118.5° | 120.0° |
C17 | C | C1 | 120.1° | 120.0° |
C14 | C13 | C12 | 120.3° | 120.2° |
C13 | C14 | H8 | 120.0° | 119.8° |
C14 | C13 | H9 | 119.8° | 119.9° |
C4 | C3 | C2 | 120.5° | 120.0° |
C4 | C3 | H3 | 119.8° | 120.0° |
O | C | C1 | 121.4° | 120.0° |
C | O | H12 | 109.5° | 114.0° |
C12 | C13 | H9 | 119.9° | 119.9° |
C13 | C12 | H10 | 119.8° | 120.0° |
C | C1 | C2 | 119.9° | 120.4° |
C | C1 | H1 | 120.0° | 119.9° |
C3 | C2 | C1 | 120.4° | 120.4° |
C3 | C2 | H2 | 119.8° | 119.8° |
C2 | C3 | H3 | 119.8° | 120.0° |
C2 | C1 | H1 | 120.0° | 119.8° |
C1 | C2 | H2 | 119.8° | 119.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F | C16 | C15 | O2 | 0.2° | 0.0° |
F | C16 | C15 | C11 | 179.7° | 179.7° |
F | C16 | C15 | C14 | 179.9° | 180.0° |
F | C16 | C11 | C10 | 3.4° | 0.1° |
F | C16 | C11 | C12 | 179.7° | 179.8° |
O2 | C15 | C16 | C14 | 179.9° | 179.9° |
O2 | C15 | C16 | C11 | 179.9° | 179.7° |
O2 | C15 | C14 | C13 | 179.6° | 180.0° |
O2 | C15 | C14 | H8 | 0.4° | 0.0° |
O1 | C5 | C6 | C4 | 177.7° | 180.0° |
O1 | C5 | C6 | C7 | 53.5° | 84.7° |
O1 | C5 | C6 | N | 125.2° | 95.0° |
O1 | C5 | C4 | C17 | 22.2° | 5.3° |
O1 | C5 | C4 | C3 | 159.5° | 174.7° |
C15 | C16 | C11 | C10 | 176.2° | 179.8° |
C15 | C16 | C11 | C12 | 0.6° | 0.5° |
C16 | C15 | C14 | C13 | 0.2° | 0.0° |
C16 | C15 | O2 | H7 | 180.0° | 90.0° |
C16 | C15 | C14 | H8 | 179.7° | 180.0° |
C11 | C16 | C15 | C14 | 0.2° | 0.3° |
C16 | C11 | C10 | N | 61.0° | 5.7° |
C16 | C11 | C10 | C9 | 119.2° | 174.5° |
C16 | C11 | C10 | C12 | 176.8° | 179.7° |
C16 | C11 | C12 | C13 | 0.6° | 0.5° |
C16 | C11 | C12 | H10 | 179.4° | 179.6° |
O3 | C17 | C4 | C5 | 9.7° | 0.0° |
O3 | C17 | C4 | C | 174.5° | 179.7° |
O3 | C17 | C4 | C3 | 172.0° | 180.0° |
O3 | C17 | C | O | 10.5° | 0.3° |
O3 | C17 | C | C1 | 171.3° | 179.7° |
C15 | C14 | C13 | H8 | 180.0° | 180.0° |
C15 | C14 | C13 | C12 | 0.3° | 0.0° |
C14 | C15 | O2 | H7 | 0.1° | 90.0° |
C15 | C14 | C13 | H9 | 179.7° | 180.0° |
C5 | C6 | C7 | C8 | 178.7° | 180.0° |
C5 | C6 | C7 | N | 178.7° | 179.7° |
C5 | C6 | N | C10 | 179.0° | 179.8° |
C6 | C5 | C4 | C17 | 155.5° | 174.7° |
C6 | C5 | C4 | C3 | 22.8° | 5.2° |
C5 | C6 | C7 | H4 | 1.3° | 0.1° |
C4 | C5 | C6 | C7 | 128.8° | 95.3° |
C4 | C5 | C6 | N | 52.4° | 85.0° |
C5 | C4 | C17 | C3 | 178.3° | 180.0° |
C5 | C4 | C17 | C | 175.8° | 179.7° |
C5 | C4 | C3 | C2 | 177.6° | 180.0° |
C5 | C4 | C3 | H3 | 2.4° | 0.0° |
C8 | C7 | C6 | H4 | 180.0° | 179.9° |
C7 | C8 | C9 | H5 | 180.0° | 179.9° |
C8 | C7 | C6 | N | 0.0° | 0.3° |
C7 | C8 | C9 | C10 | 0.1° | 0.0° |
C7 | C8 | C9 | H6 | 180.0° | 180.0° |
C6 | C7 | C8 | C9 | 0.1° | 0.1° |
C7 | C6 | N | C10 | 0.3° | 0.6° |
C6 | C7 | C8 | H5 | 180.0° | 180.0° |
C8 | C9 | C10 | N | 0.3° | 0.3° |
C8 | C9 | C10 | H6 | 180.0° | 180.0° |
C8 | C9 | C10 | C11 | 179.6° | 180.0° |
C9 | C8 | C7 | H4 | 180.0° | 180.0° |
C6 | N | C10 | C9 | 0.4° | 0.5° |
C6 | N | C10 | C11 | 179.5° | 179.7° |
N | C6 | C7 | H4 | 180.0° | 179.8° |
N | C10 | C9 | C11 | 179.9° | 179.8° |
N | C10 | C11 | C12 | 115.9° | 174.0° |
N | C10 | C9 | H6 | 179.7° | 179.8° |
C9 | C10 | C11 | C12 | 64.0° | 5.8° |
C10 | C9 | C8 | H5 | 179.9° | 180.0° |
C10 | C11 | C12 | C13 | 176.4° | 179.8° |
C11 | C10 | C9 | H6 | 0.4° | 0.0° |
C10 | C11 | C12 | H10 | 3.6° | 0.0° |
C11 | C12 | C13 | C14 | 0.1° | 0.3° |
C11 | C12 | C13 | H10 | 180.0° | 179.8° |
C11 | C12 | C13 | H9 | 179.9° | 179.7° |
C4 | C17 | C | O | 174.9° | 180.0° |
C4 | C17 | C | C1 | 3.3° | 0.6° |
C17 | C4 | C3 | C2 | 0.7° | 0.0° |
C17 | C4 | C3 | H3 | 179.3° | 179.9° |
C4 | C17 | O3 | H11 | 0.4° | 90.0° |
C | C17 | C4 | C3 | 2.5° | 0.3° |
C17 | C | O | C1 | 178.1° | 179.5° |
C17 | C | C1 | C2 | 2.1° | 0.6° |
C17 | C | C1 | H1 | 177.9° | 179.7° |
C | C17 | O3 | H11 | 174.2° | 89.7° |
C17 | C | O | H12 | 180.0° | 90.0° |
C14 | C13 | C12 | H9 | 180.0° | 180.0° |
C14 | C13 | C12 | H10 | 179.9° | 179.9° |
C4 | C3 | C2 | H3 | 180.0° | 179.9° |
C4 | C3 | C2 | C1 | 0.5° | 0.0° |
C4 | C3 | C2 | H2 | 179.5° | 180.0° |
O | C | C1 | C2 | 176.0° | 180.0° |
O | C | C1 | H1 | 4.0° | 0.3° |
C12 | C13 | C14 | H8 | 179.7° | 180.0° |
C | C1 | C2 | C3 | 0.2° | 0.3° |
C | C1 | C2 | H1 | 180.0° | 179.7° |
C | C1 | C2 | H2 | 179.7° | 179.7° |
C1 | C | O | H12 | 1.9° | 90.5° |
C3 | C2 | C1 | H2 | 180.0° | 180.0° |
C3 | C2 | C1 | H1 | 179.8° | 180.0° |
C1 | C2 | C3 | H3 | 179.5° | 179.9° |
H1 | C1 | C2 | H2 | 0.3° | 0.0° |
H2 | C2 | C3 | H3 | 0.5° | 0.1° |
H4 | C7 | C8 | H5 | 0.0° | 0.1° |
H5 | C8 | C9 | H6 | 0.1° | 0.1° |
H8 | C14 | C13 | H9 | 0.4° | 0.0° |
H9 | C13 | C12 | H10 | 0.1° | 0.1° |