49Q
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C17 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
C17 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
C14 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
C15 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
C11 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
C12 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
C9 | C7 | sing | 1.51Å | 1.49Å | |
O4 | C7 | sing | 1.43Å | 1.43Å | |
O4 | C1 | sing | 1.36Å | 1.37Å | |
C2 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
C2 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
C1 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
C5 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
C3 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
C8 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
C8 | C10 | sing | 1.51Å | 1.47Å | |
C10 | C13 | sing | 1.53Å | 1.51Å | |
C16 | C13 | sing | 1.53Å | 1.50Å | |
C16 | O18 | sing | 1.43Å | 1.43Å | |
C17 | H1 | sing | 1.08Å | 1.08Å | |
C14 | H2 | sing | 1.08Å | 1.08Å | |
C15 | H3 | sing | 1.08Å | 1.08Å | |
C11 | H4 | sing | 1.08Å | 1.08Å | |
C12 | H5 | sing | 1.08Å | 1.08Å | |
C5 | H6 | sing | 1.08Å | 1.08Å | |
C6 | H7 | sing | 1.08Å | 1.08Å | |
C2 | H8 | sing | 1.08Å | 1.08Å | |
C3 | H9 | sing | 1.08Å | 1.08Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
C10 | H11 | sing | 1.09Å | 1.10Å | |
C7 | H12 | sing | 1.09Å | 1.10Å | |
C7 | H13 | sing | 1.09Å | 1.10Å | |
C13 | H14 | sing | 1.09Å | 1.10Å | |
C13 | H15 | sing | 1.09Å | 1.10Å | |
C16 | H16 | sing | 1.09Å | 1.10Å | |
C16 | H17 | sing | 1.09Å | 1.10Å | |
O18 | H18 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C14 | C17 | C15 | 120.2° | 120.0° |
C17 | C14 | C11 | 119.0° | 120.0° |
C14 | C17 | H1 | 119.9° | 120.0° |
C17 | C14 | H2 | 120.5° | 120.0° |
C17 | C15 | C12 | 120.8° | 120.0° |
C15 | C17 | H1 | 119.9° | 120.0° |
C17 | C15 | H3 | 119.6° | 120.0° |
C14 | C11 | C9 | 120.6° | 120.0° |
C11 | C14 | H2 | 120.5° | 119.9° |
C14 | C11 | H4 | 119.7° | 120.0° |
C15 | C12 | C9 | 119.0° | 120.0° |
C12 | C15 | H3 | 119.6° | 120.0° |
C15 | C12 | H5 | 120.5° | 120.0° |
C11 | C9 | C12 | 120.3° | 120.0° |
C11 | C9 | C7 | 119.1° | 120.0° |
C9 | C11 | H4 | 119.7° | 120.0° |
C12 | C9 | C7 | 120.6° | 120.0° |
C9 | C12 | H5 | 120.5° | 120.0° |
C9 | C7 | O4 | 99.1° | 109.4° |
C9 | C7 | H12 | 112.0° | 109.4° |
C9 | C7 | H13 | 112.0° | 109.5° |
C7 | O4 | C1 | 116.2° | 117.0° |
O4 | C7 | H12 | 112.0° | 109.5° |
O4 | C7 | H13 | 112.0° | 109.5° |
O4 | C1 | C2 | 113.6° | 120.0° |
O4 | C1 | C3 | 123.5° | 120.1° |
C1 | C2 | C5 | 121.2° | 119.9° |
C2 | C1 | C3 | 122.9° | 119.9° |
C1 | C2 | H8 | 119.4° | 120.0° |
C2 | C5 | C8 | 116.8° | 120.0° |
C2 | C5 | H6 | 121.6° | 120.0° |
C5 | C2 | H8 | 119.4° | 120.0° |
C1 | C3 | C6 | 115.4° | 119.9° |
C1 | C3 | H9 | 122.3° | 120.1° |
C5 | C8 | C6 | 121.6° | 120.1° |
C5 | C8 | C10 | 116.8° | 119.9° |
C8 | C5 | H6 | 121.6° | 120.0° |
C3 | C6 | C8 | 122.1° | 120.0° |
C3 | C6 | H7 | 119.0° | 120.0° |
C6 | C3 | H9 | 122.3° | 120.0° |
C6 | C8 | C10 | 121.7° | 119.9° |
C8 | C6 | H7 | 119.0° | 120.0° |
C8 | C10 | C13 | 105.5° | 109.5° |
C8 | C10 | H10 | 110.5° | 109.5° |
C8 | C10 | H11 | 110.5° | 109.4° |
C10 | C13 | C16 | 114.5° | 109.5° |
C13 | C10 | H10 | 110.5° | 109.5° |
C13 | C10 | H11 | 110.4° | 109.5° |
C10 | C13 | H14 | 108.2° | 109.4° |
C10 | C13 | H15 | 108.2° | 109.5° |
C13 | C16 | O18 | 103.7° | 109.5° |
C16 | C13 | H14 | 108.2° | 109.5° |
C16 | C13 | H15 | 108.2° | 109.5° |
C13 | C16 | H16 | 110.9° | 109.5° |
C13 | C16 | H17 | 110.9° | 109.5° |
O18 | C16 | H16 | 110.9° | 109.4° |
O18 | C16 | H17 | 110.9° | 109.5° |
C16 | O18 | H18 | 109.5° | 114.0° |
H10 | C10 | H11 | 109.4° | 109.4° |
H12 | C7 | H13 | 109.5° | 109.5° |
H14 | C13 | H15 | 109.4° | 109.5° |
H16 | C16 | H17 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C14 | C17 | C15 | H1 | 180.0° | 179.7° |
C17 | C14 | C11 | H2 | 180.0° | 180.0° |
C14 | C17 | C15 | C12 | 0.8° | 0.0° |
C17 | C14 | C11 | C9 | 0.9° | 0.0° |
C14 | C17 | C15 | H3 | 179.2° | 180.0° |
C17 | C14 | C11 | H4 | 179.1° | 180.0° |
C15 | C17 | C14 | C11 | 0.1° | 0.0° |
C17 | C15 | C12 | H3 | 180.0° | 180.0° |
C17 | C15 | C12 | C9 | 0.5° | 0.1° |
C15 | C17 | C14 | H2 | 179.9° | 180.0° |
C17 | C15 | C12 | H5 | 179.5° | 180.0° |
C14 | C11 | C9 | H4 | 180.0° | 180.0° |
C14 | C11 | C9 | C12 | 1.2° | 0.0° |
C14 | C11 | C9 | C7 | 179.2° | 179.9° |
C11 | C14 | C17 | H1 | 179.9° | 179.7° |
C15 | C12 | C9 | C11 | 0.5° | 0.1° |
C15 | C12 | C9 | H5 | 180.0° | 179.9° |
C15 | C12 | C9 | C7 | 178.4° | 180.0° |
C12 | C15 | C17 | H1 | 179.2° | 179.8° |
C11 | C9 | C12 | C7 | 177.9° | 179.9° |
C11 | C9 | C7 | O4 | 51.9° | 90.0° |
C9 | C11 | C14 | H2 | 179.1° | 180.0° |
C11 | C9 | C12 | H5 | 179.5° | 180.0° |
C11 | C9 | C7 | H12 | 66.4° | 150.0° |
C11 | C9 | C7 | H13 | 170.1° | 30.0° |
C12 | C9 | C7 | O4 | 126.0° | 90.1° |
C9 | C12 | C15 | H3 | 179.5° | 179.9° |
C12 | C9 | C11 | H4 | 178.8° | 179.9° |
C12 | C9 | C7 | H12 | 115.7° | 29.9° |
C12 | C9 | C7 | H13 | 7.8° | 149.9° |
C9 | C7 | O4 | H12 | 118.3° | 119.9° |
C9 | C7 | O4 | H13 | 118.3° | 120.0° |
C9 | C7 | O4 | C1 | 163.2° | 180.0° |
C7 | C9 | C11 | H4 | 0.8° | 0.0° |
C7 | C9 | C12 | H5 | 1.6° | 0.2° |
C9 | C7 | H12 | H13 | 124.8° | 120.0° |
C7 | O4 | C1 | C2 | 132.7° | 180.0° |
C7 | O4 | C1 | C3 | 48.9° | 0.1° |
O4 | C7 | H12 | H13 | 124.8° | 120.1° |
O4 | C1 | C2 | C3 | 178.4° | 179.9° |
O4 | C1 | C2 | C5 | 179.1° | 180.0° |
O4 | C1 | C3 | C6 | 179.1° | 179.6° |
O4 | C1 | C2 | H8 | 0.9° | 0.1° |
O4 | C1 | C3 | H9 | 0.8° | 0.3° |
C1 | O4 | C7 | H12 | 78.5° | 60.1° |
C1 | O4 | C7 | H13 | 44.9° | 60.0° |
C1 | C2 | C5 | H8 | 180.0° | 179.9° |
C1 | C2 | C5 | C8 | 0.3° | 0.1° |
C2 | C1 | C3 | C6 | 0.8° | 0.2° |
C1 | C2 | C5 | H6 | 179.7° | 179.7° |
C2 | C1 | C3 | H9 | 179.1° | 179.8° |
C5 | C2 | C1 | C3 | 0.7° | 0.1° |
C2 | C5 | C8 | H6 | 180.0° | 179.8° |
C2 | C5 | C8 | C6 | 0.1° | 0.2° |
C2 | C5 | C8 | C10 | 179.8° | 179.8° |
C1 | C3 | C6 | H9 | 180.0° | 180.0° |
C1 | C3 | C6 | C8 | 0.7° | 0.5° |
C1 | C3 | C6 | H7 | 179.3° | 179.9° |
C3 | C1 | C2 | H8 | 179.3° | 180.0° |
C5 | C8 | C6 | C3 | 0.3° | 0.5° |
C5 | C8 | C6 | C10 | 179.7° | 180.0° |
C5 | C8 | C10 | C13 | 101.0° | 90.0° |
C5 | C8 | C6 | H7 | 179.6° | 179.9° |
C8 | C5 | C2 | H8 | 179.7° | 180.0° |
C5 | C8 | C10 | H10 | 139.6° | 150.0° |
C5 | C8 | C10 | H11 | 18.4° | 30.0° |
C3 | C6 | C8 | H7 | 180.0° | 179.4° |
C3 | C6 | C8 | C10 | 179.9° | 179.4° |
C6 | C8 | C10 | C13 | 78.7° | 90.0° |
C6 | C8 | C5 | H6 | 179.9° | 180.0° |
C8 | C6 | C3 | H9 | 179.3° | 179.5° |
C6 | C8 | C10 | H10 | 40.7° | 30.0° |
C6 | C8 | C10 | H11 | 161.9° | 150.0° |
C8 | C10 | C13 | H10 | 119.4° | 120.0° |
C8 | C10 | C13 | H11 | 119.4° | 120.0° |
C8 | C10 | C13 | C16 | 82.3° | 180.0° |
C10 | C8 | C5 | H6 | 0.1° | 0.0° |
C10 | C8 | C6 | H7 | 0.1° | 0.0° |
C8 | C10 | H10 | H11 | 121.8° | 119.9° |
C8 | C10 | C13 | H14 | 38.4° | 60.0° |
C8 | C10 | C13 | H15 | 156.9° | 60.0° |
C10 | C13 | C16 | H14 | 120.8° | 120.0° |
C10 | C13 | C16 | H15 | 120.8° | 120.0° |
C10 | C13 | C16 | O18 | 174.3° | 180.0° |
C13 | C10 | H10 | H11 | 121.8° | 120.0° |
C10 | C13 | H14 | H15 | 117.7° | 120.0° |
C10 | C13 | C16 | H16 | 55.2° | 60.1° |
C10 | C13 | C16 | H17 | 66.7° | 60.0° |
C13 | C16 | O18 | H16 | 119.1° | 119.9° |
C13 | C16 | O18 | H17 | 119.1° | 120.0° |
C16 | C13 | C10 | H10 | 158.3° | 60.0° |
C16 | C13 | C10 | H11 | 37.1° | 60.0° |
C16 | C13 | H14 | H15 | 117.7° | 120.1° |
C13 | C16 | H16 | H17 | 122.7° | 120.1° |
C13 | C16 | O18 | H18 | 180.0° | 180.0° |
O18 | C16 | C13 | H14 | 65.0° | 60.1° |
O18 | C16 | C13 | H15 | 53.5° | 60.0° |
O18 | C16 | H16 | H17 | 122.7° | 120.0° |
H1 | C17 | C14 | H2 | 0.1° | 0.3° |
H1 | C17 | C15 | H3 | 0.8° | 0.3° |
H2 | C14 | C11 | H4 | 0.9° | 0.1° |
H3 | C15 | C12 | H5 | 0.5° | 0.1° |
H6 | C5 | C2 | H8 | 0.3° | 0.3° |
H7 | C6 | C3 | H9 | 0.7° | 0.1° |
H10 | C10 | C13 | H14 | 80.9° | 180.0° |
H10 | C10 | C13 | H15 | 37.5° | 60.0° |
H11 | C10 | C13 | H14 | 157.8° | 60.0° |
H11 | C10 | C13 | H15 | 83.7° | 180.0° |
H14 | C13 | C16 | H16 | 175.9° | 180.0° |
H14 | C13 | C16 | H17 | 54.1° | 60.0° |
H15 | C13 | C16 | H16 | 65.6° | 59.9° |
H15 | C13 | C16 | H17 | 172.6° | 180.0° |
H16 | C16 | O18 | H18 | 60.9° | 60.0° |
H17 | C16 | O18 | H18 | 60.9° | 60.0° |