QA6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C16 | sing | 1.36Å | 1.36Å | |
| C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | N4 | sing | 1.46Å | 1.45Å | |
| N4 | C9 | sing | 1.38Å | 1.35Å | |
| N1 | C5 | doub | 1.30Å | 1.31Å | Aromatic |
| N1 | C6 | sing | 1.35Å | 1.39Å | Aromatic |
| C5 | N | sing | 1.36Å | 1.37Å | Aromatic |
| C9 | C6 | doub | 1.41Å | 1.42Å | Aromatic |
| C9 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C6 | C7 | sing | 1.41Å | 1.38Å | Aromatic |
| N | C7 | sing | 1.37Å | 1.37Å | Aromatic |
| N | C4 | sing | 1.47Å | 1.46Å | |
| O1 | C1 | sing | 1.43Å | 1.42Å | |
| N3 | C8 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
| C1 | C4 | sing | 1.55Å | 1.52Å | |
| C1 | C | sing | 1.55Å | 1.54Å | |
| O2 | C3 | sing | 1.43Å | 1.42Å | |
| C4 | O3 | sing | 1.44Å | 1.41Å | |
| C8 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C | C2 | sing | 1.54Å | 1.54Å | |
| C | O | sing | 1.43Å | 1.42Å | |
| O3 | C2 | sing | 1.44Å | 1.45Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| O | H2 | sing | 0.97Å | 0.95Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C4 | H17 | sing | 1.09Å | 1.10Å | |
| C5 | H18 | sing | 1.08Å | 1.08Å | |
| C8 | H19 | sing | 1.08Å | 1.08Å | |
| N4 | H20 | sing | 0.97Å | 1.00Å | |
| O1 | H21 | sing | 0.97Å | 0.95Å | |
| O2 | H22 | sing | 0.97Å | 0.95Å | |
| O4 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C16 | C15 | 120.1° | 120.0° |
| O4 | C16 | C17 | 120.3° | 120.1° |
| C16 | O4 | H23 | 109.5° | 114.0° |
| C15 | C16 | C17 | 119.7° | 119.9° |
| C16 | C15 | C14 | 119.8° | 119.9° |
| C16 | C15 | H11 | 120.1° | 120.1° |
| C16 | C17 | C18 | 119.8° | 119.9° |
| C16 | C17 | H12 | 120.1° | 120.0° |
| C15 | C14 | C13 | 121.2° | 120.1° |
| C15 | C14 | H10 | 119.4° | 119.9° |
| C14 | C15 | H11 | 120.1° | 120.0° |
| C17 | C18 | C13 | 121.2° | 120.1° |
| C18 | C17 | H12 | 120.1° | 120.0° |
| C17 | C18 | H13 | 119.4° | 120.0° |
| C14 | C13 | C18 | 118.3° | 120.1° |
| C14 | C13 | C12 | 120.7° | 119.9° |
| C13 | C14 | H10 | 119.4° | 120.0° |
| C18 | C13 | C12 | 121.0° | 120.0° |
| C13 | C18 | H13 | 119.4° | 120.0° |
| C13 | C12 | C11 | 113.4° | 109.5° |
| C13 | C12 | H8 | 108.5° | 109.5° |
| C13 | C12 | H9 | 108.5° | 109.5° |
| C12 | C11 | C10 | 112.6° | 109.5° |
| C12 | C11 | H6 | 108.7° | 109.5° |
| C12 | C11 | H7 | 108.7° | 109.5° |
| C11 | C12 | H8 | 108.5° | 109.5° |
| C11 | C12 | H9 | 108.5° | 109.4° |
| C11 | C10 | N4 | 111.6° | 109.5° |
| C11 | C10 | H4 | 108.9° | 109.5° |
| C11 | C10 | H5 | 108.9° | 109.4° |
| C10 | C11 | H6 | 108.7° | 109.4° |
| C10 | C11 | H7 | 108.7° | 109.5° |
| C10 | N4 | C9 | 125.0° | 120.0° |
| N4 | C10 | H4 | 108.9° | 109.5° |
| N4 | C10 | H5 | 108.9° | 109.5° |
| C10 | N4 | H20 | 105.5° | 120.0° |
| N4 | C9 | C6 | 123.7° | 120.8° |
| N4 | C9 | N3 | 117.9° | 120.8° |
| C9 | N4 | H20 | 105.5° | 120.0° |
| C5 | N1 | C6 | 103.7° | 109.4° |
| N1 | C5 | N | 114.1° | 110.0° |
| N1 | C5 | H18 | 123.0° | 125.0° |
| N1 | C6 | C9 | 133.1° | 134.7° |
| N1 | C6 | C7 | 110.7° | 107.2° |
| C5 | N | C7 | 105.7° | 107.4° |
| C5 | N | C4 | 127.6° | 126.3° |
| N | C5 | H18 | 122.9° | 125.0° |
| C6 | C9 | N3 | 118.3° | 118.4° |
| C9 | C6 | C7 | 116.2° | 118.2° |
| C9 | N3 | C8 | 118.4° | 121.2° |
| C6 | C7 | N | 105.8° | 106.0° |
| C6 | C7 | N2 | 126.7° | 119.1° |
| C7 | N | C4 | 126.6° | 126.3° |
| N | C7 | N2 | 127.5° | 134.9° |
| N | C4 | C1 | 115.0° | 110.6° |
| N | C4 | O3 | 108.5° | 110.6° |
| N | C4 | H17 | 109.4° | 110.6° |
| O1 | C1 | C4 | 110.1° | 110.9° |
| O1 | C1 | C | 111.5° | 110.9° |
| O1 | C1 | H3 | 112.1° | 110.8° |
| C1 | O1 | H21 | 109.5° | 113.9° |
| N3 | C8 | N2 | 128.9° | 122.4° |
| N3 | C8 | H19 | 115.6° | 118.7° |
| C7 | N2 | C8 | 111.4° | 120.7° |
| C4 | C1 | C | 101.6° | 102.1° |
| C1 | C4 | O3 | 105.0° | 103.5° |
| C4 | C1 | H3 | 110.6° | 111.0° |
| C1 | C4 | H17 | 108.6° | 110.6° |
| C1 | C | C2 | 103.9° | 104.2° |
| C1 | C | O | 112.0° | 110.5° |
| C1 | C | H1 | 109.5° | 110.7° |
| C | C1 | H3 | 110.4° | 110.9° |
| O2 | C3 | C2 | 111.6° | 109.5° |
| O2 | C3 | H15 | 108.9° | 109.5° |
| O2 | C3 | H16 | 108.9° | 109.5° |
| C3 | O2 | H22 | 109.5° | 114.0° |
| C4 | O3 | C2 | 107.9° | 106.9° |
| O3 | C4 | H17 | 110.1° | 110.7° |
| N2 | C8 | H19 | 115.6° | 118.8° |
| C2 | C | O | 110.8° | 110.4° |
| C | C2 | O3 | 106.8° | 107.3° |
| C | C2 | C3 | 115.3° | 109.9° |
| C2 | C | H1 | 109.4° | 110.5° |
| C | C2 | H14 | 107.8° | 109.9° |
| O | C | H1 | 111.1° | 110.4° |
| C | O | H2 | 109.5° | 114.0° |
| O3 | C2 | C3 | 109.7° | 110.0° |
| O3 | C2 | H14 | 109.0° | 109.9° |
| C3 | C2 | H14 | 108.1° | 109.9° |
| C2 | C3 | H15 | 108.9° | 109.4° |
| C2 | C3 | H16 | 108.9° | 109.5° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H6 | C11 | H7 | 109.4° | 109.5° |
| H8 | C12 | H9 | 109.4° | 109.5° |
| H15 | C3 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C16 | C15 | C17 | 179.5° | 180.0° |
| O4 | C16 | C15 | C14 | 179.2° | 180.0° |
| O4 | C16 | C17 | C18 | 179.3° | 179.7° |
| O4 | C16 | C15 | H11 | 0.8° | 0.0° |
| O4 | C16 | C17 | H12 | 0.7° | 0.1° |
| C16 | C15 | C14 | H11 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.2° | 0.3° |
| C16 | C15 | C14 | C13 | 0.1° | 0.0° |
| C16 | C15 | C14 | H10 | 179.9° | 179.9° |
| C15 | C16 | C17 | H12 | 179.8° | 179.9° |
| C15 | C16 | O4 | H23 | 180.0° | 90.0° |
| C17 | C16 | C15 | C14 | 0.3° | 0.0° |
| C16 | C17 | C18 | H12 | 180.0° | 179.7° |
| C16 | C17 | C18 | C13 | 0.0° | 0.5° |
| C17 | C16 | C15 | H11 | 179.7° | 180.0° |
| C16 | C17 | C18 | H13 | 180.0° | 180.0° |
| C17 | C16 | O4 | H23 | 0.5° | 90.0° |
| C15 | C14 | C13 | H10 | 180.0° | 179.9° |
| C15 | C14 | C13 | C18 | 0.2° | 0.3° |
| C15 | C14 | C13 | C12 | 179.4° | 180.0° |
| C17 | C18 | C13 | C14 | 0.2° | 0.5° |
| C17 | C18 | C13 | H13 | 180.0° | 179.5° |
| C17 | C18 | C13 | C12 | 179.4° | 179.7° |
| C14 | C13 | C18 | C12 | 179.6° | 179.7° |
| C14 | C13 | C12 | C11 | 80.4° | 90.0° |
| C14 | C13 | C12 | H8 | 159.0° | 30.0° |
| C14 | C13 | C12 | H9 | 40.2° | 150.0° |
| C13 | C14 | C15 | H11 | 179.9° | 180.0° |
| C14 | C13 | C18 | H13 | 179.8° | 180.0° |
| C18 | C13 | C12 | C11 | 99.2° | 90.3° |
| C18 | C13 | C12 | H8 | 21.4° | 149.7° |
| C18 | C13 | C12 | H9 | 140.2° | 29.7° |
| C18 | C13 | C14 | H10 | 179.8° | 179.8° |
| C13 | C18 | C17 | H12 | 180.0° | 179.8° |
| C13 | C12 | C11 | H8 | 120.6° | 120.0° |
| C13 | C12 | C11 | H9 | 120.6° | 120.0° |
| C13 | C12 | C11 | C10 | 172.2° | 180.0° |
| C13 | C12 | C11 | H6 | 51.7° | 60.0° |
| C13 | C12 | C11 | H7 | 67.3° | 60.0° |
| C13 | C12 | H8 | H9 | 118.2° | 120.0° |
| C12 | C13 | C14 | H10 | 0.6° | 0.1° |
| C12 | C13 | C18 | H13 | 0.6° | 0.3° |
| C12 | C11 | C10 | H6 | 120.5° | 120.0° |
| C12 | C11 | C10 | H7 | 120.5° | 120.0° |
| C12 | C11 | C10 | N4 | 165.6° | 180.0° |
| C12 | C11 | C10 | H4 | 45.3° | 60.0° |
| C12 | C11 | C10 | H5 | 74.1° | 60.0° |
| C12 | C11 | H6 | H7 | 118.5° | 120.0° |
| C11 | C12 | H8 | H9 | 118.2° | 120.0° |
| C11 | C10 | N4 | H4 | 120.3° | 120.0° |
| C11 | C10 | N4 | H5 | 120.3° | 120.0° |
| C11 | C10 | N4 | C9 | 87.4° | 180.0° |
| C11 | C10 | H4 | H5 | 119.0° | 120.0° |
| C10 | C11 | H6 | H7 | 118.6° | 120.0° |
| C10 | C11 | C12 | H8 | 67.2° | 60.0° |
| C10 | C11 | C12 | H9 | 51.6° | 60.0° |
| C11 | C10 | N4 | H20 | 150.5° | 0.0° |
| C10 | N4 | C9 | H20 | 122.1° | 180.0° |
| C10 | N4 | C9 | C6 | 1.5° | 180.0° |
| C10 | N4 | C9 | N3 | 174.5° | 0.0° |
| N4 | C10 | H4 | H5 | 119.0° | 120.0° |
| N4 | C10 | C11 | H6 | 73.9° | 60.0° |
| N4 | C10 | C11 | H7 | 45.1° | 60.0° |
| N4 | C9 | C6 | N1 | 5.9° | 0.5° |
| N4 | C9 | C6 | N3 | 176.0° | 180.0° |
| N4 | C9 | C6 | C7 | 174.2° | 180.0° |
| N4 | C9 | N3 | C8 | 175.0° | 180.0° |
| C9 | N4 | C10 | H4 | 33.0° | 60.0° |
| C9 | N4 | C10 | H5 | 152.3° | 60.0° |
| N1 | C5 | N | H18 | 180.0° | 180.0° |
| C5 | N1 | C6 | C9 | 179.7° | 180.0° |
| C5 | N1 | C6 | C7 | 0.4° | 0.4° |
| N1 | C5 | N | C7 | 0.9° | 0.0° |
| N1 | C5 | N | C4 | 175.2° | 179.7° |
| C6 | N1 | C5 | N | 0.3° | 0.3° |
| N1 | C6 | C9 | C7 | 179.9° | 179.5° |
| N1 | C6 | C9 | N3 | 178.2° | 179.5° |
| N1 | C6 | C7 | N | 1.0° | 0.4° |
| N1 | C6 | C7 | N2 | 178.8° | 179.6° |
| C6 | N1 | C5 | H18 | 179.7° | 179.7° |
| C5 | N | C7 | C6 | 1.1° | 0.2° |
| C5 | N | C7 | C4 | 176.2° | 179.8° |
| C5 | N | C7 | N2 | 178.6° | 179.8° |
| C5 | N | C4 | C1 | 45.5° | 94.7° |
| C5 | N | C4 | O3 | 71.8° | 19.4° |
| C5 | N | C4 | H17 | 168.0° | 142.4° |
| C9 | C6 | C7 | N | 179.1° | 180.0° |
| C6 | C9 | N3 | C8 | 1.2° | 0.0° |
| C9 | C6 | C7 | N2 | 1.1° | 0.0° |
| C6 | C9 | N4 | H20 | 123.6° | 0.1° |
| N3 | C9 | C6 | C7 | 1.7° | 0.0° |
| C9 | N3 | C8 | N2 | 0.1° | 0.0° |
| C9 | N3 | C8 | H19 | 179.9° | 179.9° |
| N3 | C9 | N4 | H20 | 52.4° | 179.9° |
| C6 | C7 | N | N2 | 179.7° | 180.0° |
| C6 | C7 | N | C4 | 175.1° | 180.0° |
| C6 | C7 | N2 | C8 | 0.1° | 0.0° |
| C7 | N | C4 | C1 | 139.1° | 85.0° |
| C7 | N | C4 | O3 | 103.6° | 160.9° |
| N | C7 | N2 | C8 | 179.6° | 180.0° |
| C7 | N | C4 | H17 | 16.6° | 37.9° |
| C7 | N | C5 | H18 | 179.1° | 180.0° |
| N | C4 | C1 | O1 | 84.3° | 86.3° |
| C4 | N | C7 | N2 | 5.2° | 0.0° |
| N | C4 | C1 | O3 | 119.2° | 118.5° |
| N | C4 | C1 | H17 | 123.0° | 122.9° |
| N | C4 | C1 | C | 157.4° | 155.5° |
| N | C4 | O3 | H17 | 119.8° | 123.0° |
| N | C4 | O3 | C2 | 159.7° | 158.6° |
| N | C4 | C1 | H3 | 40.1° | 37.3° |
| C4 | N | C5 | H18 | 4.8° | 0.3° |
| O1 | C1 | C4 | C | 118.3° | 118.2° |
| O1 | C1 | C4 | H3 | 124.5° | 123.6° |
| O1 | C1 | C | H3 | 125.3° | 123.5° |
| O1 | C1 | C4 | O3 | 156.5° | 155.2° |
| O1 | C1 | C | C2 | 143.0° | 139.1° |
| O1 | C1 | C | O | 23.4° | 20.5° |
| O1 | C1 | C | H1 | 100.2° | 102.2° |
| O1 | C1 | C4 | H17 | 38.7° | 36.6° |
| N3 | C8 | N2 | C7 | 0.7° | 0.0° |
| N3 | C8 | N2 | H19 | 180.0° | 179.9° |
| C7 | N2 | C8 | H19 | 179.3° | 180.0° |
| C4 | C1 | C | H3 | 117.4° | 118.2° |
| C1 | C4 | O3 | H17 | 116.7° | 118.6° |
| C4 | C1 | C | C2 | 25.7° | 20.9° |
| C4 | C1 | C | O | 93.9° | 97.7° |
| C1 | C4 | O3 | C2 | 36.2° | 40.1° |
| C4 | C1 | C | H1 | 142.5° | 139.6° |
| C4 | C1 | O1 | H21 | 180.0° | 180.0° |
| C | C1 | C4 | O3 | 38.2° | 37.0° |
| C1 | C | C2 | O | 120.4° | 118.6° |
| C1 | C | C2 | H1 | 116.8° | 118.9° |
| C1 | C | O | H1 | 122.7° | 122.8° |
| C1 | C | C2 | O3 | 5.7° | 2.1° |
| C1 | C | C2 | C3 | 116.5° | 121.6° |
| C1 | C | O | H2 | 180.0° | 176.2° |
| C1 | C | C2 | H14 | 122.6° | 117.4° |
| C | C1 | C4 | H17 | 79.6° | 81.6° |
| C | C1 | O1 | H21 | 67.9° | 67.2° |
| O2 | C3 | C2 | C | 50.6° | 175.0° |
| O2 | C3 | C2 | O3 | 70.0° | 67.1° |
| O2 | C3 | C2 | H15 | 120.3° | 120.0° |
| O2 | C3 | C2 | H16 | 120.3° | 120.0° |
| O2 | C3 | C2 | H14 | 171.3° | 54.0° |
| O2 | C3 | H15 | H16 | 119.0° | 120.0° |
| C4 | O3 | C2 | C | 18.9° | 26.6° |
| C4 | O3 | C2 | C3 | 144.5° | 146.0° |
| O3 | C4 | C1 | H3 | 79.0° | 81.2° |
| C4 | O3 | C2 | H14 | 97.3° | 92.9° |
| C2 | C | O | H1 | 121.8° | 122.5° |
| C | C2 | O3 | C3 | 125.6° | 119.5° |
| C | C2 | O3 | H14 | 116.2° | 119.5° |
| C | C2 | C3 | H14 | 120.7° | 121.0° |
| C2 | C | O | H2 | 64.6° | 61.5° |
| C2 | C | C1 | H3 | 91.7° | 97.4° |
| C | C2 | C3 | H15 | 69.7° | 55.0° |
| C | C2 | C3 | H16 | 170.9° | 65.0° |
| O | C | C2 | O3 | 114.8° | 120.7° |
| O | C | C2 | C3 | 123.0° | 119.7° |
| O | C | C1 | H3 | 148.7° | 144.0° |
| O | C | C2 | H14 | 2.2° | 1.3° |
| O3 | C2 | C3 | H14 | 118.7° | 121.0° |
| O3 | C2 | C | H1 | 122.5° | 116.8° |
| O3 | C2 | C3 | H15 | 169.7° | 172.9° |
| O3 | C2 | C3 | H16 | 50.3° | 52.9° |
| C2 | O3 | C4 | H17 | 80.5° | 78.5° |
| C3 | C2 | C | H1 | 0.3° | 2.8° |
| C2 | C3 | H15 | H16 | 119.0° | 120.0° |
| C2 | C3 | O2 | H22 | 180.0° | 180.0° |
| H1 | C | O | H2 | 57.3° | 61.0° |
| H1 | C | C1 | H3 | 25.1° | 21.4° |
| H1 | C | C2 | H14 | 120.6° | 123.8° |
| H3 | C1 | C4 | H17 | 163.2° | 160.2° |
| H3 | C1 | O1 | H21 | 56.4° | 56.3° |
| H4 | C10 | C11 | H6 | 165.8° | 60.0° |
| H4 | C10 | C11 | H7 | 75.2° | 180.0° |
| H4 | C10 | N4 | H20 | 89.2° | 120.0° |
| H5 | C10 | C11 | H6 | 46.4° | 180.0° |
| H5 | C10 | C11 | H7 | 165.4° | 60.0° |
| H5 | C10 | N4 | H20 | 30.2° | 120.0° |
| H6 | C11 | C12 | H8 | 172.3° | 180.0° |
| H6 | C11 | C12 | H9 | 68.9° | 60.0° |
| H7 | C11 | C12 | H8 | 53.3° | 60.0° |
| H7 | C11 | C12 | H9 | 172.1° | 180.0° |
| H10 | C14 | C15 | H11 | 0.1° | 0.1° |
| H12 | C17 | C18 | H13 | 0.0° | 0.3° |
| H14 | C2 | C3 | H15 | 51.0° | 66.1° |
| H14 | C2 | C3 | H16 | 68.4° | 174.0° |
| H15 | C3 | O2 | H22 | 59.7° | 60.0° |
| H16 | C3 | O2 | H22 | 59.6° | 60.0° |
