QK2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | O1 | sing | 1.43Å | 1.43Å | |
| C15 | C14 | sing | 1.53Å | 1.51Å | |
| O1 | C16 | sing | 1.43Å | 1.42Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C13 | C17 | sing | 1.53Å | 1.53Å | |
| C13 | N3 | sing | 1.47Å | 1.48Å | |
| N3 | C11 | sing | 1.47Å | 1.50Å | |
| N3 | C10 | sing | 1.47Å | 1.52Å | |
| C18 | C3 | sing | 1.51Å | 1.51Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C12 | C8 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | N2 | sing | 1.47Å | 1.48Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | N2 | sing | 1.39Å | 1.40Å | |
| C1 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| N2 | C7 | sing | 1.35Å | 1.39Å | |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | F1 | sing | 1.35Å | 1.35Å | |
| C6 | N1 | sing | 1.39Å | 1.39Å | |
| C7 | N1 | sing | 1.35Å | 1.37Å | |
| C7 | O2 | doub | 1.22Å | 1.23Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | 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 | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H23 | sing | 1.08Å | 1.08Å | |
| C9 | H24 | sing | 1.09Å | 1.10Å | |
| C9 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C15 | C14 | 110.9° | 109.4° |
| C15 | O1 | C16 | 110.5° | 114.1° |
| O1 | C15 | H8 | 109.1° | 109.5° |
| O1 | C15 | H9 | 109.1° | 109.4° |
| C15 | C14 | C13 | 111.3° | 109.2° |
| C14 | C15 | H8 | 109.1° | 109.5° |
| C14 | C15 | H9 | 109.1° | 109.5° |
| C15 | C14 | H16 | 109.0° | 109.6° |
| C15 | C14 | H17 | 109.0° | 109.5° |
| O1 | C16 | C17 | 110.8° | 109.4° |
| O1 | C16 | H18 | 109.2° | 109.4° |
| O1 | C16 | H19 | 109.1° | 109.5° |
| C14 | C13 | C17 | 111.4° | 109.0° |
| C14 | C13 | N3 | 114.0° | 109.5° |
| C14 | C13 | H7 | 103.8° | 109.6° |
| C13 | C14 | H16 | 109.0° | 109.5° |
| C13 | C14 | H17 | 109.0° | 109.5° |
| C16 | C17 | C13 | 113.0° | 109.2° |
| C16 | C17 | H10 | 108.6° | 109.5° |
| C16 | C17 | H11 | 108.6° | 109.6° |
| C17 | C16 | H18 | 109.1° | 109.5° |
| C17 | C16 | H19 | 109.2° | 109.5° |
| C17 | C13 | N3 | 117.9° | 109.5° |
| C17 | C13 | H7 | 103.6° | 109.6° |
| C13 | C17 | H10 | 108.6° | 109.5° |
| C13 | C17 | H11 | 108.6° | 109.5° |
| C13 | N3 | C11 | 109.6° | 111.0° |
| C13 | N3 | C10 | 113.5° | 111.0° |
| N3 | C13 | H7 | 104.1° | 109.6° |
| C11 | N3 | C10 | 111.6° | 111.2° |
| N3 | C11 | C12 | 113.0° | 109.5° |
| N3 | C11 | H12 | 108.6° | 109.5° |
| N3 | C11 | H13 | 108.6° | 109.4° |
| N3 | C10 | C9 | 113.2° | 109.6° |
| N3 | C10 | H5 | 108.5° | 109.5° |
| N3 | C10 | H6 | 108.5° | 109.5° |
| C18 | C3 | C2 | 120.5° | 119.8° |
| C18 | C3 | C4 | 119.5° | 119.9° |
| C3 | C18 | H20 | 109.5° | 109.5° |
| C3 | C18 | H21 | 109.5° | 109.4° |
| C3 | C18 | H22 | 109.5° | 109.5° |
| C11 | C12 | C8 | 111.3° | 109.3° |
| C12 | C11 | H12 | 108.6° | 109.5° |
| C12 | C11 | H13 | 108.6° | 109.5° |
| C11 | C12 | H14 | 109.0° | 109.5° |
| C11 | C12 | H15 | 109.0° | 109.5° |
| C10 | C9 | C8 | 111.0° | 109.3° |
| C9 | C10 | H5 | 108.5° | 109.5° |
| C9 | C10 | H6 | 108.5° | 109.4° |
| C10 | C9 | H24 | 109.0° | 109.6° |
| C10 | C9 | H25 | 109.1° | 109.5° |
| C12 | C8 | C9 | 111.5° | 109.2° |
| C12 | C8 | N2 | 112.6° | 109.6° |
| C12 | C8 | H4 | 106.4° | 109.5° |
| C8 | C12 | H14 | 109.0° | 109.5° |
| C8 | C12 | H15 | 109.0° | 109.5° |
| C2 | C3 | C4 | 120.0° | 120.3° |
| C3 | C2 | C1 | 119.3° | 119.9° |
| C3 | C2 | H23 | 120.3° | 120.0° |
| C3 | C4 | C5 | 121.2° | 120.2° |
| C3 | C4 | H3 | 119.4° | 119.8° |
| C2 | C1 | N2 | 131.7° | 133.4° |
| C2 | C1 | C6 | 120.7° | 119.9° |
| C1 | C2 | H23 | 120.3° | 120.1° |
| C9 | C8 | N2 | 112.6° | 109.5° |
| C9 | C8 | H4 | 106.4° | 109.5° |
| C8 | C9 | H24 | 109.1° | 109.5° |
| C8 | C9 | H25 | 109.1° | 109.5° |
| C8 | N2 | C1 | 127.2° | 125.8° |
| C8 | N2 | C7 | 124.2° | 125.8° |
| N2 | C8 | H4 | 106.9° | 109.5° |
| C4 | C5 | C6 | 118.6° | 119.8° |
| C4 | C5 | F1 | 119.6° | 120.0° |
| C5 | C4 | H3 | 119.4° | 119.9° |
| N2 | C1 | C6 | 107.6° | 106.8° |
| C1 | N2 | C7 | 108.6° | 108.4° |
| C1 | C6 | C5 | 120.1° | 119.9° |
| C1 | C6 | N1 | 106.6° | 106.8° |
| N2 | C7 | N1 | 106.6° | 109.7° |
| N2 | C7 | O2 | 126.5° | 125.2° |
| C6 | C5 | F1 | 121.8° | 120.1° |
| C5 | C6 | N1 | 133.3° | 133.3° |
| C6 | N1 | C7 | 110.6° | 108.3° |
| C6 | N1 | H1 | 124.7° | 125.8° |
| N1 | C7 | O2 | 126.9° | 125.1° |
| C7 | N1 | H1 | 124.7° | 125.9° |
| H5 | C10 | H6 | 109.5° | 109.4° |
| H8 | C15 | H9 | 109.4° | 109.5° |
| H10 | C17 | H11 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.5° |
| H14 | C12 | H15 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.6° |
| H18 | C16 | H19 | 109.4° | 109.5° |
| H20 | C18 | H21 | 109.4° | 109.5° |
| H20 | C18 | H22 | 109.4° | 109.5° |
| H21 | C18 | H22 | 109.5° | 109.5° |
| H24 | C9 | H25 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C15 | C14 | H8 | 120.2° | 120.0° |
| O1 | C15 | C14 | H9 | 120.2° | 119.9° |
| O1 | C15 | C14 | C13 | 56.4° | 57.6° |
| C15 | O1 | C16 | C17 | 62.8° | 61.1° |
| O1 | C15 | H8 | H9 | 119.3° | 120.0° |
| O1 | C15 | C14 | H16 | 176.7° | 62.4° |
| O1 | C15 | C14 | H17 | 63.9° | 177.5° |
| C15 | O1 | C16 | H18 | 177.0° | 58.9° |
| C15 | O1 | C16 | H19 | 57.4° | 178.9° |
| C14 | C15 | O1 | C16 | 65.6° | 61.1° |
| C15 | C14 | C13 | H16 | 120.3° | 119.9° |
| C15 | C14 | C13 | H17 | 120.3° | 119.9° |
| C15 | C14 | C13 | C17 | 45.2° | 57.0° |
| C15 | C14 | C13 | N3 | 178.3° | 176.8° |
| C15 | C14 | C13 | H7 | 65.7° | 62.9° |
| C14 | C15 | H8 | H9 | 119.3° | 120.0° |
| C15 | C14 | H16 | H17 | 119.2° | 120.2° |
| O1 | C16 | C17 | H18 | 120.2° | 120.0° |
| O1 | C16 | C17 | H19 | 120.2° | 120.0° |
| O1 | C16 | C17 | C13 | 52.1° | 57.6° |
| C16 | O1 | C15 | H8 | 54.6° | 178.9° |
| C16 | O1 | C15 | H9 | 174.1° | 58.9° |
| O1 | C16 | C17 | H10 | 68.4° | 177.5° |
| O1 | C16 | C17 | H11 | 172.6° | 62.3° |
| O1 | C16 | H18 | H19 | 119.4° | 120.0° |
| C14 | C13 | C17 | C16 | 43.6° | 57.0° |
| C14 | C13 | C17 | N3 | 134.6° | 119.8° |
| C14 | C13 | C17 | H7 | 111.0° | 120.0° |
| C14 | C13 | N3 | H7 | 112.4° | 120.3° |
| C14 | C13 | N3 | C11 | 124.5° | 60.5° |
| C14 | C13 | N3 | C10 | 109.9° | 175.3° |
| C13 | C14 | C15 | H8 | 63.8° | 177.6° |
| C13 | C14 | C15 | H9 | 176.6° | 62.4° |
| C14 | C13 | C17 | H10 | 76.9° | 176.9° |
| C14 | C13 | C17 | H11 | 164.1° | 63.0° |
| C13 | C14 | H16 | H17 | 119.1° | 120.1° |
| C16 | C17 | C13 | H10 | 120.6° | 119.9° |
| C16 | C17 | C13 | H11 | 120.5° | 120.0° |
| C16 | C17 | C13 | N3 | 178.3° | 176.8° |
| C16 | C17 | C13 | H7 | 67.3° | 62.9° |
| C16 | C17 | H10 | H11 | 118.4° | 120.2° |
| C17 | C16 | H18 | H19 | 119.4° | 120.0° |
| C17 | C13 | N3 | H7 | 114.1° | 120.2° |
| C17 | C13 | N3 | C11 | 102.0° | 180.0° |
| C17 | C13 | N3 | C10 | 23.6° | 55.8° |
| C13 | C17 | H10 | H11 | 118.4° | 120.1° |
| C17 | C13 | C14 | H16 | 165.5° | 63.0° |
| C17 | C13 | C14 | H17 | 75.1° | 176.9° |
| C13 | C17 | C16 | H18 | 172.3° | 62.3° |
| C13 | C17 | C16 | H19 | 68.1° | 177.6° |
| C13 | N3 | C11 | C10 | 126.7° | 124.1° |
| C13 | N3 | C11 | C12 | 179.3° | 174.2° |
| C13 | N3 | C10 | C9 | 177.0° | 174.2° |
| C13 | N3 | C10 | H5 | 62.5° | 54.2° |
| C13 | N3 | C10 | H6 | 56.4° | 65.8° |
| N3 | C13 | C17 | H10 | 57.7° | 63.3° |
| N3 | C13 | C17 | H11 | 61.2° | 56.8° |
| C13 | N3 | C11 | H12 | 58.7° | 65.8° |
| C13 | N3 | C11 | H13 | 60.2° | 54.2° |
| N3 | C13 | C14 | H16 | 58.0° | 56.9° |
| N3 | C13 | C14 | H17 | 61.4° | 63.3° |
| N3 | C11 | C12 | H12 | 120.5° | 120.0° |
| N3 | C11 | C12 | H13 | 120.5° | 120.0° |
| C11 | N3 | C10 | C9 | 52.5° | 61.8° |
| N3 | C11 | C12 | C8 | 53.9° | 59.2° |
| C11 | N3 | C10 | H5 | 173.0° | 178.2° |
| C11 | N3 | C10 | H6 | 68.1° | 58.3° |
| C11 | N3 | C13 | H7 | 12.1° | 59.8° |
| N3 | C11 | H12 | H13 | 118.4° | 119.9° |
| N3 | C11 | C12 | H14 | 174.2° | 60.8° |
| N3 | C11 | C12 | H15 | 66.3° | 179.1° |
| C10 | N3 | C11 | C12 | 52.6° | 61.8° |
| N3 | C10 | C9 | H5 | 120.5° | 120.1° |
| N3 | C10 | C9 | H6 | 120.6° | 120.1° |
| N3 | C10 | C9 | C8 | 53.3° | 59.2° |
| N3 | C10 | H5 | H6 | 118.3° | 120.0° |
| C10 | N3 | C13 | H7 | 137.7° | 64.3° |
| C10 | N3 | C11 | H12 | 67.9° | 58.3° |
| C10 | N3 | C11 | H13 | 173.1° | 178.2° |
| N3 | C10 | C9 | H24 | 67.0° | 179.1° |
| N3 | C10 | C9 | H25 | 173.5° | 60.7° |
| C18 | C3 | C2 | C4 | 178.2° | 180.0° |
| C18 | C3 | C2 | C1 | 179.6° | 180.0° |
| C18 | C3 | C4 | C5 | 179.8° | 179.8° |
| C18 | C3 | C4 | H3 | 0.1° | 0.2° |
| C3 | C18 | H20 | H21 | 120.0° | 120.0° |
| C3 | C18 | H20 | H22 | 120.0° | 120.0° |
| C3 | C18 | H21 | H22 | 120.0° | 120.0° |
| C18 | C3 | C2 | H23 | 0.4° | 0.0° |
| C11 | C12 | C8 | H14 | 120.3° | 120.0° |
| C11 | C12 | C8 | H15 | 120.3° | 120.0° |
| C11 | C12 | C8 | C9 | 54.2° | 57.7° |
| C11 | C12 | C8 | N2 | 178.2° | 177.6° |
| C11 | C12 | C8 | H4 | 61.4° | 62.3° |
| C12 | C11 | H12 | H13 | 118.4° | 120.0° |
| C11 | C12 | H14 | H15 | 119.2° | 120.1° |
| C10 | C9 | C8 | C12 | 53.9° | 57.6° |
| C10 | C9 | C8 | H24 | 120.2° | 120.0° |
| C10 | C9 | C8 | H25 | 120.2° | 119.9° |
| C10 | C9 | C8 | N2 | 178.5° | 177.5° |
| C10 | C9 | C8 | H4 | 61.7° | 62.3° |
| C9 | C10 | H5 | H6 | 118.3° | 119.9° |
| C10 | C9 | H24 | H25 | 119.3° | 120.1° |
| C12 | C8 | C9 | N2 | 127.6° | 119.9° |
| C12 | C8 | C9 | H4 | 115.6° | 119.9° |
| C12 | C8 | N2 | H4 | 116.5° | 120.2° |
| C12 | C8 | N2 | C1 | 52.3° | 120.1° |
| C12 | C8 | N2 | C7 | 129.3° | 59.8° |
| C8 | C12 | C11 | H12 | 66.6° | 60.8° |
| C8 | C12 | C11 | H13 | 174.5° | 179.2° |
| C8 | C12 | H14 | H15 | 119.1° | 120.0° |
| C12 | C8 | C9 | H24 | 66.3° | 177.6° |
| C12 | C8 | C9 | H25 | 174.1° | 62.3° |
| C3 | C2 | C1 | H23 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.9° | 0.2° |
| C3 | C2 | C1 | N2 | 178.4° | 180.0° |
| C3 | C2 | C1 | C6 | 0.8° | 0.0° |
| C2 | C3 | C4 | H3 | 178.1° | 179.8° |
| C2 | C3 | C18 | H20 | 90.9° | 90.0° |
| C2 | C3 | C18 | H21 | 149.1° | 150.0° |
| C2 | C3 | C18 | H22 | 29.1° | 30.0° |
| C4 | C3 | C2 | C1 | 2.2° | 0.0° |
| C3 | C4 | C5 | H3 | 180.0° | 179.6° |
| C3 | C4 | C5 | C6 | 0.2° | 0.4° |
| C3 | C4 | C5 | F1 | 178.8° | 179.6° |
| C4 | C3 | C18 | H20 | 90.9° | 90.0° |
| C4 | C3 | C18 | H21 | 29.1° | 30.0° |
| C4 | C3 | C18 | H22 | 149.2° | 150.0° |
| C4 | C3 | C2 | H23 | 177.8° | 180.0° |
| C2 | C1 | N2 | C8 | 0.9° | 0.0° |
| C2 | C1 | N2 | C6 | 179.3° | 180.0° |
| C2 | C1 | N2 | C7 | 177.7° | 180.0° |
| C2 | C1 | C6 | C5 | 0.9° | 0.2° |
| C2 | C1 | C6 | N1 | 179.3° | 179.9° |
| C9 | C8 | N2 | H4 | 116.5° | 120.1° |
| C9 | C8 | N2 | C1 | 74.7° | 120.2° |
| C9 | C8 | N2 | C7 | 103.6° | 59.9° |
| C8 | C9 | C10 | H5 | 173.8° | 179.2° |
| C8 | C9 | C10 | H6 | 67.3° | 60.9° |
| C9 | C8 | C12 | H14 | 174.5° | 62.3° |
| C9 | C8 | C12 | H15 | 66.1° | 177.6° |
| C8 | C9 | H24 | H25 | 119.3° | 120.1° |
| C8 | N2 | C1 | C7 | 178.6° | 180.0° |
| C8 | N2 | C1 | C6 | 179.9° | 180.0° |
| C8 | N2 | C7 | N1 | 178.9° | 179.8° |
| C8 | N2 | C7 | O2 | 0.1° | 0.2° |
| N2 | C8 | C12 | H14 | 57.9° | 57.6° |
| N2 | C8 | C12 | H15 | 61.5° | 62.5° |
| N2 | C8 | C9 | H24 | 61.3° | 62.5° |
| N2 | C8 | C9 | H25 | 58.3° | 57.7° |
| C4 | C5 | C6 | C1 | 1.1° | 0.4° |
| C4 | C5 | C6 | F1 | 179.0° | 180.0° |
| C4 | C5 | C6 | N1 | 179.1° | 179.7° |
| N2 | C1 | C6 | C5 | 179.8° | 179.8° |
| N2 | C1 | C6 | N1 | 0.0° | 0.1° |
| C1 | N2 | C7 | N1 | 2.5° | 0.1° |
| C1 | N2 | C7 | O2 | 178.5° | 179.8° |
| C1 | N2 | C8 | H4 | 168.8° | 0.0° |
| N2 | C1 | C2 | H23 | 1.6° | 0.0° |
| C6 | C1 | N2 | C7 | 1.6° | 0.0° |
| C1 | C6 | C5 | N1 | 179.8° | 179.9° |
| C1 | C6 | C5 | F1 | 179.9° | 179.6° |
| C1 | C6 | N1 | C7 | 1.5° | 0.2° |
| C1 | C6 | N1 | H1 | 178.5° | 180.0° |
| C6 | C1 | C2 | H23 | 179.2° | 180.0° |
| N2 | C7 | N1 | C6 | 2.5° | 0.2° |
| N2 | C7 | N1 | O2 | 179.0° | 179.9° |
| N2 | C7 | N1 | H1 | 177.5° | 180.0° |
| C7 | N2 | C8 | H4 | 12.8° | 180.0° |
| C5 | C6 | N1 | C7 | 178.7° | 179.7° |
| C5 | C6 | N1 | H1 | 1.3° | 0.1° |
| C6 | C5 | C4 | H3 | 179.8° | 180.0° |
| F1 | C5 | C6 | N1 | 0.1° | 0.3° |
| F1 | C5 | C4 | H3 | 1.2° | 0.0° |
| C6 | N1 | C7 | H1 | 180.0° | 179.8° |
| C6 | N1 | C7 | O2 | 178.5° | 179.7° |
| O2 | C7 | N1 | H1 | 1.5° | 0.1° |
| H4 | C8 | C12 | H14 | 58.9° | 177.7° |
| H4 | C8 | C12 | H15 | 178.4° | 57.7° |
| H4 | C8 | C9 | H24 | 178.1° | 57.7° |
| H4 | C8 | C9 | H25 | 58.5° | 177.8° |
| H5 | C10 | C9 | H24 | 53.6° | 60.8° |
| H5 | C10 | C9 | H25 | 66.0° | 59.4° |
| H6 | C10 | C9 | H24 | 172.5° | 59.0° |
| H6 | C10 | C9 | H25 | 52.9° | 179.2° |
| H7 | C13 | C17 | H10 | 172.1° | 56.9° |
| H7 | C13 | C17 | H11 | 53.2° | 177.1° |
| H7 | C13 | C14 | H16 | 54.6° | 177.1° |
| H7 | C13 | C14 | H17 | 174.0° | 57.0° |
| H8 | C15 | C14 | H16 | 56.4° | 57.7° |
| H8 | C15 | C14 | H17 | 175.9° | 62.5° |
| H9 | C15 | C14 | H16 | 63.1° | 177.7° |
| H9 | C15 | C14 | H17 | 56.4° | 57.5° |
| H10 | C17 | C16 | H18 | 51.8° | 57.5° |
| H10 | C17 | C16 | H19 | 171.4° | 62.5° |
| H11 | C17 | C16 | H18 | 67.2° | 177.7° |
| H11 | C17 | C16 | H19 | 52.4° | 57.7° |
| H12 | C11 | C12 | H14 | 53.7° | 179.2° |
| H12 | C11 | C12 | H15 | 173.2° | 59.1° |
| H13 | C11 | C12 | H14 | 65.3° | 59.2° |
| H13 | C11 | C12 | H15 | 54.2° | 60.9° |
| H20 | C18 | H21 | H22 | 120.0° | 120.0° |
