QKE
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C11 | C10 | sing | 1.55Å | 1.52Å | |
C11 | C12 | sing | 1.55Å | 1.54Å | |
C10 | C9 | sing | 1.54Å | 1.51Å | |
O1 | C13 | doub | 1.21Å | 1.23Å | |
C14 | N2 | sing | 1.47Å | 1.45Å | |
C14 | C15 | sing | 1.51Å | 1.49Å | |
C13 | N2 | sing | 1.35Å | 1.33Å | |
C13 | C12 | sing | 1.51Å | 1.53Å | |
C9 | N1 | sing | 1.47Å | 1.48Å | |
C12 | N1 | sing | 1.47Å | 1.47Å | |
N1 | C8 | sing | 1.35Å | 1.34Å | |
C15 | C16 | doub | 1.34Å | 1.34Å | Aromatic |
C15 | O2 | sing | 1.34Å | 1.40Å | Aromatic |
C16 | C17 | sing | 1.41Å | 1.42Å | Aromatic |
O2 | C18 | sing | 1.34Å | 1.40Å | Aromatic |
C8 | O | doub | 1.21Å | 1.22Å | |
C8 | C | sing | 1.51Å | 1.54Å | |
N | C | sing | 1.47Å | 1.47Å | |
C | C1 | sing | 1.53Å | 1.54Å | |
C17 | C18 | doub | 1.35Å | 1.37Å | Aromatic |
C18 | CL | sing | 1.74Å | 1.71Å | |
C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
C7 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
C1 | C2 | sing | 1.51Å | 1.50Å | |
C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
C4 | H1 | sing | 1.08Å | 1.08Å | |
C7 | H2 | sing | 1.08Å | 1.08Å | |
C6 | H3 | sing | 1.08Å | 1.08Å | |
C9 | H4 | sing | 1.09Å | 1.10Å | |
C9 | H5 | sing | 1.09Å | 1.10Å | |
C16 | H6 | sing | 1.08Å | 1.08Å | |
C1 | H7 | sing | 1.09Å | 1.10Å | |
C1 | H8 | sing | 1.09Å | 1.10Å | |
C3 | H9 | sing | 1.08Å | 1.08Å | |
C5 | H10 | sing | 1.08Å | 1.08Å | |
C10 | 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 | |
C14 | H16 | sing | 1.09Å | 1.10Å | |
C14 | H17 | sing | 1.09Å | 1.10Å | |
C17 | H18 | sing | 1.08Å | 1.08Å | |
N | H19 | sing | 1.01Å | 1.00Å | |
N | H20 | sing | 1.01Å | 1.00Å | |
C | H22 | sing | 1.09Å | 1.10Å | |
N2 | H23 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C10 | C11 | C12 | 104.9° | 101.6° |
C11 | C10 | C9 | 105.1° | 103.0° |
C11 | C10 | H11 | 110.5° | 110.7° |
C11 | C10 | H12 | 110.5° | 110.9° |
C10 | C11 | H13 | 110.6° | 111.0° |
C10 | C11 | H14 | 110.6° | 111.0° |
C11 | C12 | C13 | 111.2° | 110.4° |
C11 | C12 | N1 | 103.3° | 104.8° |
C12 | C11 | H13 | 110.6° | 111.0° |
C12 | C11 | H14 | 110.6° | 111.0° |
C11 | C12 | H15 | 110.6° | 110.4° |
C10 | C9 | N1 | 103.6° | 107.2° |
C10 | C9 | H4 | 110.9° | 109.8° |
C10 | C9 | H5 | 110.9° | 110.0° |
C9 | C10 | H11 | 110.6° | 110.7° |
C9 | C10 | H12 | 110.6° | 110.7° |
O1 | C13 | N2 | 123.2° | 120.0° |
O1 | C13 | C12 | 120.1° | 119.9° |
N2 | C14 | C15 | 114.0° | 109.5° |
C14 | N2 | C13 | 120.9° | 120.0° |
N2 | C14 | H16 | 108.4° | 109.4° |
N2 | C14 | H17 | 108.3° | 109.5° |
C14 | N2 | H23 | 119.6° | 120.0° |
C14 | C15 | C16 | 133.7° | 125.8° |
C14 | C15 | O2 | 116.8° | 125.8° |
C15 | C14 | H16 | 108.3° | 109.5° |
C15 | C14 | H17 | 108.3° | 109.5° |
N2 | C13 | C12 | 116.6° | 120.1° |
C13 | N2 | H23 | 119.6° | 120.0° |
C13 | C12 | N1 | 109.2° | 110.4° |
C13 | C12 | H15 | 110.7° | 110.3° |
C9 | N1 | C12 | 112.8° | 108.7° |
C9 | N1 | C8 | 126.3° | 125.6° |
N1 | C9 | H4 | 110.9° | 109.9° |
N1 | C9 | H5 | 110.9° | 109.9° |
C12 | N1 | C8 | 120.9° | 125.6° |
N1 | C12 | H15 | 111.6° | 110.5° |
N1 | C8 | O | 121.6° | 120.0° |
N1 | C8 | C | 118.2° | 120.0° |
C16 | C15 | O2 | 109.4° | 108.4° |
C15 | C16 | C17 | 107.3° | 106.9° |
C15 | C16 | H6 | 126.4° | 126.5° |
C15 | O2 | C18 | 107.6° | 109.5° |
C16 | C17 | C18 | 108.6° | 106.8° |
C17 | C16 | H6 | 126.3° | 126.5° |
C16 | C17 | H18 | 125.7° | 126.6° |
O2 | C18 | C17 | 107.1° | 108.4° |
O2 | C18 | CL | 119.0° | 125.7° |
O | C8 | C | 120.2° | 120.0° |
C8 | C | N | 107.0° | 109.5° |
C8 | C | C1 | 111.5° | 109.5° |
C8 | C | H22 | 109.1° | 109.5° |
N | C | C1 | 109.9° | 109.4° |
C | N | H19 | 109.5° | 111.0° |
C | N | H20 | 109.5° | 111.0° |
N | C | H22 | 110.1° | 109.4° |
C | C1 | C2 | 113.6° | 109.5° |
C | C1 | H7 | 108.5° | 109.5° |
C | C1 | H8 | 108.5° | 109.4° |
C1 | C | H22 | 109.2° | 109.5° |
C17 | C18 | CL | 133.8° | 125.9° |
C18 | C17 | H18 | 125.7° | 126.6° |
C6 | C7 | C2 | 121.2° | 120.0° |
C7 | C6 | C5 | 119.8° | 120.0° |
C6 | C7 | H2 | 119.4° | 120.0° |
C7 | C6 | H3 | 120.1° | 120.0° |
C7 | C2 | C1 | 121.0° | 120.0° |
C7 | C2 | C3 | 117.9° | 120.0° |
C2 | C7 | H2 | 119.4° | 120.0° |
C6 | C5 | C4 | 119.9° | 120.0° |
C5 | C6 | H3 | 120.2° | 120.0° |
C6 | C5 | H10 | 120.0° | 120.0° |
C1 | C2 | C3 | 121.1° | 120.0° |
C2 | C1 | H7 | 108.4° | 109.4° |
C2 | C1 | H8 | 108.4° | 109.4° |
C2 | C3 | C4 | 121.3° | 120.0° |
C2 | C3 | H9 | 119.4° | 120.0° |
C5 | C4 | C3 | 119.9° | 120.0° |
C5 | C4 | H1 | 120.1° | 120.0° |
C4 | C5 | H10 | 120.0° | 120.0° |
C3 | C4 | H1 | 120.0° | 120.0° |
C4 | C3 | H9 | 119.4° | 120.0° |
H4 | C9 | H5 | 109.5° | 109.9° |
H7 | C1 | H8 | 109.5° | 109.5° |
H11 | C10 | H12 | 109.5° | 110.7° |
H13 | C11 | H14 | 109.5° | 111.0° |
H16 | C14 | H17 | 109.5° | 109.5° |
H19 | N | H20 | 109.4° | 111.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C10 | C11 | C12 | H13 | 119.3° | 118.1° |
C10 | C11 | C12 | H14 | 119.3° | 118.1° |
C11 | C10 | C9 | H11 | 119.3° | 118.3° |
C11 | C10 | C9 | H12 | 119.3° | 118.6° |
C10 | C11 | C12 | C13 | 140.7° | 155.9° |
C11 | C10 | C9 | N1 | 28.1° | 22.1° |
C10 | C11 | C12 | N1 | 23.7° | 37.0° |
C11 | C10 | C9 | H4 | 91.0° | 97.2° |
C11 | C10 | C9 | H5 | 147.1° | 141.7° |
C11 | C10 | H11 | H12 | 122.0° | 123.4° |
C10 | C11 | H13 | H14 | 122.1° | 124.0° |
C10 | C11 | C12 | H15 | 95.8° | 82.0° |
C12 | C11 | C10 | C9 | 32.7° | 35.5° |
C11 | C12 | C13 | O1 | 69.2° | 86.2° |
C11 | C12 | C13 | N2 | 112.5° | 93.8° |
C11 | C12 | C13 | N1 | 113.4° | 115.4° |
C11 | C12 | C13 | H15 | 123.4° | 122.2° |
C11 | C12 | N1 | C9 | 6.5° | 24.1° |
C11 | C12 | N1 | H15 | 118.9° | 118.9° |
C11 | C12 | N1 | C8 | 171.5° | 155.9° |
C12 | C11 | C10 | H11 | 152.0° | 82.8° |
C12 | C11 | C10 | H12 | 86.7° | 153.9° |
C12 | C11 | H13 | H14 | 122.1° | 123.8° |
C10 | C9 | N1 | H4 | 119.0° | 119.3° |
C10 | C9 | N1 | H5 | 119.1° | 119.6° |
C10 | C9 | N1 | C12 | 13.5° | 1.1° |
C10 | C9 | N1 | C8 | 168.7° | 179.0° |
C10 | C9 | H4 | H5 | 122.7° | 121.2° |
C9 | C10 | H11 | H12 | 122.0° | 123.1° |
C9 | C10 | C11 | H13 | 151.9° | 153.5° |
C9 | C10 | C11 | H14 | 86.6° | 82.6° |
O1 | C13 | N2 | C14 | 6.1° | 0.0° |
O1 | C13 | N2 | C12 | 178.3° | 180.0° |
O1 | C13 | C12 | N1 | 44.2° | 29.2° |
O1 | C13 | C12 | H15 | 167.4° | 151.6° |
O1 | C13 | N2 | H23 | 173.9° | 180.0° |
N2 | C14 | C15 | H16 | 120.7° | 119.9° |
N2 | C14 | C15 | H17 | 120.7° | 120.0° |
C14 | N2 | C13 | H23 | 180.0° | 179.9° |
C14 | N2 | C13 | C12 | 175.6° | 180.0° |
N2 | C14 | C15 | C16 | 119.4° | 90.0° |
N2 | C14 | C15 | O2 | 65.2° | 90.1° |
N2 | C14 | H16 | H17 | 118.0° | 120.0° |
C15 | C14 | N2 | C13 | 120.6° | 180.0° |
C14 | C15 | C16 | O2 | 175.7° | 179.9° |
C14 | C15 | C16 | C17 | 175.1° | 179.9° |
C14 | C15 | O2 | C18 | 176.3° | 179.8° |
C14 | C15 | C16 | H6 | 4.9° | 0.2° |
C15 | C14 | H16 | H17 | 117.9° | 120.1° |
C15 | C14 | N2 | H23 | 59.4° | 0.0° |
N2 | C13 | C12 | N1 | 134.2° | 150.8° |
N2 | C13 | C12 | H15 | 10.9° | 28.4° |
C13 | N2 | C14 | H16 | 118.7° | 60.0° |
C13 | N2 | C14 | H17 | 0.1° | 59.9° |
C13 | C12 | N1 | C9 | 124.9° | 143.0° |
C13 | C12 | N1 | H15 | 122.7° | 122.2° |
C13 | C12 | N1 | C8 | 53.1° | 37.1° |
C13 | C12 | C11 | H13 | 100.0° | 86.1° |
C13 | C12 | C11 | H14 | 21.5° | 37.8° |
C12 | C13 | N2 | H23 | 4.4° | 0.1° |
C9 | N1 | C12 | C8 | 178.0° | 179.9° |
C9 | N1 | C8 | O | 176.6° | 175.4° |
C9 | N1 | C8 | C | 1.5° | 4.6° |
N1 | C9 | H4 | H5 | 122.8° | 121.1° |
N1 | C9 | C10 | H11 | 147.4° | 96.1° |
N1 | C9 | C10 | H12 | 91.2° | 140.7° |
C9 | N1 | C12 | H15 | 112.4° | 94.8° |
C12 | N1 | C8 | O | 1.0° | 4.7° |
C12 | N1 | C8 | C | 179.2° | 175.3° |
C12 | N1 | C9 | H4 | 105.5° | 120.4° |
C12 | N1 | C9 | H5 | 132.6° | 118.5° |
N1 | C12 | C11 | H13 | 143.0° | 155.1° |
N1 | C12 | C11 | H14 | 95.5° | 81.1° |
N1 | C8 | O | C | 178.1° | 180.0° |
N1 | C8 | C | N | 119.8° | 160.0° |
N1 | C8 | C | C1 | 120.0° | 80.1° |
C8 | N1 | C9 | H4 | 72.3° | 59.6° |
C8 | N1 | C9 | H5 | 49.6° | 61.4° |
C8 | N1 | C12 | H15 | 69.7° | 85.2° |
N1 | C8 | C | H22 | 0.7° | 40.0° |
C15 | C16 | C17 | H6 | 180.0° | 179.9° |
C16 | C15 | O2 | C18 | 0.2° | 0.1° |
C15 | C16 | C17 | C18 | 0.7° | 0.1° |
C16 | C15 | C14 | H16 | 120.0° | 150.0° |
C16 | C15 | C14 | H17 | 1.3° | 30.0° |
C15 | C16 | C17 | H18 | 179.3° | 179.9° |
O2 | C15 | C16 | C17 | 0.6° | 0.0° |
C15 | O2 | C18 | C17 | 0.2° | 0.2° |
C15 | O2 | C18 | CL | 178.2° | 180.0° |
O2 | C15 | C16 | H6 | 179.4° | 179.9° |
O2 | C15 | C14 | H16 | 55.5° | 29.9° |
O2 | C15 | C14 | H17 | 174.2° | 149.9° |
C16 | C17 | C18 | O2 | 0.6° | 0.2° |
C16 | C17 | C18 | H18 | 180.0° | 180.0° |
C16 | C17 | C18 | CL | 177.5° | 180.0° |
O2 | C18 | C17 | CL | 178.1° | 179.8° |
O2 | C18 | C17 | H18 | 179.4° | 179.8° |
O | C8 | C | N | 58.3° | 20.0° |
O | C8 | C | C1 | 61.9° | 100.0° |
O | C8 | C | H22 | 177.4° | 140.0° |
C8 | C | N | C1 | 121.2° | 120.0° |
C8 | C | N | H22 | 118.4° | 120.1° |
C8 | C | C1 | H22 | 120.7° | 120.1° |
C8 | C | C1 | C2 | 74.7° | 175.0° |
C8 | C | C1 | H7 | 45.9° | 65.0° |
C8 | C | C1 | H8 | 164.7° | 55.1° |
C8 | C | N | H19 | 180.0° | 176.0° |
C8 | C | N | H20 | 60.0° | 60.0° |
N | C | C1 | H22 | 120.8° | 119.9° |
N | C | C1 | C2 | 166.8° | 65.0° |
N | C | C1 | H7 | 72.6° | 55.0° |
N | C | C1 | H8 | 46.2° | 175.1° |
C | N | H19 | H20 | 120.0° | 124.0° |
C | C1 | C2 | C7 | 54.1° | 89.9° |
C | C1 | C2 | H7 | 120.6° | 120.0° |
C | C1 | C2 | H8 | 120.6° | 119.9° |
C | C1 | C2 | C3 | 126.4° | 89.7° |
C | C1 | H7 | H8 | 118.1° | 120.0° |
C1 | C | N | H19 | 58.7° | 64.0° |
C1 | C | N | H20 | 61.2° | 60.0° |
C18 | C17 | C16 | H6 | 179.3° | 180.0° |
CL | C18 | C17 | H18 | 2.5° | 0.1° |
C6 | C7 | C2 | H2 | 180.0° | 179.6° |
C7 | C6 | C5 | H3 | 180.0° | 179.7° |
C6 | C7 | C2 | C1 | 179.7° | 180.0° |
C6 | C7 | C2 | C3 | 0.2° | 0.3° |
C7 | C6 | C5 | C4 | 0.9° | 0.0° |
C7 | C6 | C5 | H10 | 179.0° | 180.0° |
C2 | C7 | C6 | C5 | 0.7° | 0.3° |
C7 | C2 | C1 | C3 | 179.5° | 179.6° |
C7 | C2 | C3 | C4 | 0.8° | 0.0° |
C2 | C7 | C6 | H3 | 179.3° | 180.0° |
C7 | C2 | C1 | H7 | 174.8° | 150.0° |
C7 | C2 | C1 | H8 | 66.5° | 30.0° |
C7 | C2 | C3 | H9 | 179.2° | 179.9° |
C6 | C5 | C4 | H10 | 180.0° | 179.9° |
C6 | C5 | C4 | C3 | 0.3° | 0.3° |
C6 | C5 | C4 | H1 | 179.7° | 180.0° |
C5 | C6 | C7 | H2 | 179.3° | 180.0° |
C1 | C2 | C3 | C4 | 179.6° | 179.7° |
C1 | C2 | C7 | H2 | 0.3° | 0.4° |
C2 | C1 | H7 | H8 | 118.1° | 120.0° |
C1 | C2 | C3 | H9 | 0.4° | 0.3° |
C2 | C1 | C | H22 | 46.0° | 54.9° |
C2 | C3 | C4 | C5 | 0.6° | 0.3° |
C2 | C3 | C4 | H9 | 180.0° | 180.0° |
C2 | C3 | C4 | H1 | 179.4° | 180.0° |
C3 | C2 | C7 | H2 | 179.8° | 180.0° |
C3 | C2 | C1 | H7 | 5.7° | 30.3° |
C3 | C2 | C1 | H8 | 113.0° | 150.4° |
C5 | C4 | C3 | H1 | 180.0° | 179.7° |
C4 | C5 | C6 | H3 | 179.1° | 179.7° |
C5 | C4 | C3 | H9 | 179.4° | 179.8° |
C3 | C4 | C5 | H10 | 179.7° | 179.7° |
H1 | C4 | C3 | H9 | 0.6° | 0.0° |
H1 | C4 | C5 | H10 | 0.3° | 0.1° |
H2 | C7 | C6 | H3 | 0.7° | 0.3° |
H3 | C6 | C5 | H10 | 0.9° | 0.3° |
H4 | C9 | C10 | H11 | 28.3° | 144.5° |
H4 | C9 | C10 | H12 | 149.7° | 21.4° |
H5 | C9 | C10 | H11 | 93.6° | 23.4° |
H5 | C9 | C10 | H12 | 27.8° | 99.7° |
H6 | C16 | C17 | H18 | 0.7° | 0.0° |
H7 | C1 | C | H22 | 166.6° | 174.9° |
H8 | C1 | C | H22 | 74.6° | 65.0° |
H11 | C10 | C11 | H13 | 88.8° | 35.2° |
H11 | C10 | C11 | H14 | 32.7° | 159.1° |
H12 | C10 | C11 | H13 | 32.6° | 88.0° |
H12 | C10 | C11 | H14 | 154.1° | 35.9° |
H13 | C11 | C12 | H15 | 23.5° | 36.1° |
H14 | C11 | C12 | H15 | 144.9° | 159.9° |
H16 | C14 | N2 | H23 | 61.3° | 120.0° |
H17 | C14 | N2 | H23 | 180.0° | 120.0° |
H19 | N | C | H22 | 61.6° | 56.0° |
H20 | N | C | H22 | 178.4° | 180.0° |