QA2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C15 | sing | 1.40Å | 1.38Å | |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| 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 | 1.40Å | 1.42Å | Aromatic |
| C9 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C6 | C7 | sing | 1.41Å | 1.39Å | Aromatic |
| O1 | C1 | sing | 1.43Å | 1.42Å | |
| N | C7 | sing | 1.37Å | 1.37Å | Aromatic |
| N | C4 | sing | 1.46Å | 1.46Å | |
| N3 | C8 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | N2 | doub | 1.33Å | 1.33Å | Aromatic |
| C1 | C4 | sing | 1.54Å | 1.52Å | |
| C1 | C | sing | 1.55Å | 1.53Å | |
| C4 | O3 | sing | 1.44Å | 1.41Å | |
| C8 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C | C2 | sing | 1.54Å | 1.53Å | |
| C | O | sing | 1.43Å | 1.42Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C3 | O2 | sing | 1.43Å | 1.42Å | |
| O3 | C2 | sing | 1.44Å | 1.45Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| O1 | H3 | sing | 0.97Å | 0.95Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| O | H5 | sing | 0.97Å | 0.95Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H17 | sing | 1.08Å | 1.08Å | |
| C8 | H18 | sing | 1.08Å | 1.08Å | |
| N4 | H19 | sing | 0.97Å | 1.00Å | |
| N5 | H20 | sing | 0.97Å | 1.00Å | |
| N5 | H21 | sing | 0.97Å | 1.00Å | |
| O2 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C15 | C14 | 120.9° | 120.1° |
| N5 | C15 | C16 | 120.9° | 120.0° |
| C15 | N5 | H20 | 109.5° | 120.0° |
| C15 | N5 | H21 | 109.5° | 120.0° |
| C15 | C14 | C13 | 120.5° | 120.0° |
| C14 | C15 | C16 | 118.2° | 119.8° |
| C15 | C14 | H11 | 119.7° | 120.0° |
| C14 | C13 | C12 | 121.2° | 120.0° |
| C14 | C13 | H10 | 119.4° | 120.0° |
| C13 | C14 | H11 | 119.7° | 120.0° |
| C15 | C16 | C17 | 120.6° | 119.9° |
| C15 | C16 | H12 | 119.7° | 120.1° |
| C13 | C12 | C17 | 118.2° | 120.1° |
| C13 | C12 | C11 | 120.8° | 119.9° |
| C12 | C13 | H10 | 119.4° | 120.0° |
| C16 | C17 | C12 | 121.2° | 120.1° |
| C17 | C16 | H12 | 119.7° | 120.0° |
| C16 | C17 | H13 | 119.4° | 120.0° |
| C17 | C12 | C11 | 120.9° | 119.9° |
| C12 | C17 | H13 | 119.4° | 120.0° |
| C12 | C11 | C10 | 113.3° | 109.5° |
| C12 | C11 | H8 | 108.5° | 109.5° |
| C12 | C11 | H9 | 108.5° | 109.5° |
| C11 | C10 | N4 | 110.6° | 109.5° |
| C11 | C10 | H6 | 109.2° | 109.4° |
| C11 | C10 | H7 | 109.2° | 109.5° |
| C10 | C11 | H8 | 108.5° | 109.4° |
| C10 | C11 | H9 | 108.5° | 109.4° |
| C10 | N4 | C9 | 125.1° | 120.0° |
| N4 | C10 | H6 | 109.2° | 109.5° |
| N4 | C10 | H7 | 109.2° | 109.5° |
| C10 | N4 | H19 | 105.4° | 120.1° |
| N4 | C9 | C6 | 123.8° | 120.8° |
| N4 | C9 | N3 | 117.8° | 120.8° |
| C9 | N4 | H19 | 105.4° | 120.0° |
| C5 | N1 | C6 | 103.7° | 109.4° |
| N1 | C5 | N | 114.0° | 110.0° |
| N1 | C5 | H17 | 123.0° | 125.0° |
| N1 | C6 | C9 | 133.1° | 134.7° |
| N1 | C6 | C7 | 110.7° | 107.1° |
| C5 | N | C7 | 105.9° | 107.4° |
| C5 | N | C4 | 127.5° | 126.3° |
| N | C5 | H17 | 123.0° | 125.1° |
| C6 | C9 | N3 | 118.3° | 118.4° |
| C9 | C6 | C7 | 116.2° | 118.2° |
| C9 | N3 | C8 | 118.4° | 121.2° |
| C6 | C7 | N | 105.7° | 106.0° |
| C6 | C7 | N2 | 126.7° | 119.0° |
| O1 | C1 | C4 | 109.7° | 110.5° |
| O1 | C1 | C | 113.7° | 110.6° |
| O1 | C1 | H2 | 111.7° | 110.6° |
| C1 | O1 | H3 | 109.5° | 114.0° |
| C7 | N | C4 | 126.6° | 126.3° |
| N | C7 | N2 | 127.6° | 134.9° |
| N | C4 | C1 | 114.5° | 110.4° |
| N | C4 | O3 | 108.6° | 110.4° |
| N | C4 | H16 | 109.4° | 110.3° |
| N3 | C8 | N2 | 128.9° | 122.4° |
| N3 | C8 | H18 | 115.6° | 118.7° |
| C7 | N2 | C8 | 111.5° | 120.7° |
| C4 | C1 | C | 101.0° | 104.0° |
| C1 | C4 | O3 | 105.6° | 104.8° |
| C4 | C1 | H2 | 110.2° | 110.4° |
| C1 | C4 | H16 | 108.6° | 110.3° |
| C1 | C | C2 | 103.0° | 104.1° |
| C1 | C | O | 113.5° | 110.5° |
| C | C1 | H2 | 110.1° | 110.5° |
| C1 | C | H4 | 109.3° | 110.5° |
| C4 | O3 | C2 | 109.3° | 105.3° |
| O3 | C4 | H16 | 110.1° | 110.4° |
| N2 | C8 | H18 | 115.5° | 118.8° |
| C2 | C | O | 110.6° | 110.5° |
| C | C2 | C3 | 115.0° | 110.3° |
| C | C2 | O3 | 106.6° | 104.8° |
| C | C2 | H1 | 108.1° | 110.3° |
| C2 | C | H4 | 109.3° | 110.5° |
| O | C | H4 | 110.8° | 110.6° |
| C | O | H5 | 109.5° | 114.0° |
| C2 | C3 | O2 | 110.7° | 109.4° |
| C3 | C2 | O3 | 109.4° | 110.5° |
| C3 | C2 | H1 | 108.3° | 110.4° |
| C2 | C3 | H14 | 109.1° | 109.5° |
| C2 | C3 | H15 | 109.1° | 109.5° |
| O2 | C3 | H14 | 109.1° | 109.5° |
| O2 | C3 | H15 | 109.2° | 109.5° |
| C3 | O2 | H22 | 109.5° | 113.9° |
| O3 | C2 | H1 | 109.2° | 110.4° |
| H6 | C10 | H7 | 109.4° | 109.5° |
| H8 | C11 | H9 | 109.5° | 109.4° |
| H14 | C3 | H15 | 109.5° | 109.5° |
| H20 | N5 | H21 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C15 | C14 | C16 | 179.7° | 180.0° |
| N5 | C15 | C14 | C13 | 179.5° | 180.0° |
| N5 | C15 | C16 | C17 | 179.6° | 180.0° |
| N5 | C15 | C14 | H11 | 0.4° | 0.0° |
| N5 | C15 | C16 | H12 | 0.5° | 0.0° |
| C15 | N5 | H20 | H21 | 120.0° | 180.0° |
| C15 | C14 | C13 | H11 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.0° | 0.1° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C14 | C13 | H10 | 180.0° | 180.0° |
| C14 | C15 | C16 | H12 | 179.9° | 179.9° |
| C14 | C15 | N5 | H20 | 180.0° | 0.0° |
| C14 | C15 | N5 | H21 | 60.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C14 | C13 | C12 | H10 | 180.0° | 179.9° |
| C14 | C13 | C12 | C17 | 0.1° | 0.1° |
| C14 | C13 | C12 | C11 | 180.0° | 179.7° |
| C15 | C16 | C17 | H12 | 180.0° | 179.9° |
| C15 | C16 | C17 | C12 | 0.0° | 0.0° |
| C16 | C15 | C14 | H11 | 179.9° | 180.0° |
| C15 | C16 | C17 | H13 | 180.0° | 179.8° |
| C16 | C15 | N5 | H20 | 0.3° | 180.0° |
| C16 | C15 | N5 | H21 | 120.3° | 0.0° |
| C13 | C12 | C17 | C16 | 0.1° | 0.0° |
| C13 | C12 | C17 | C11 | 179.9° | 179.7° |
| C13 | C12 | C11 | C10 | 149.0° | 89.7° |
| C13 | C12 | C11 | H8 | 28.5° | 150.3° |
| C13 | C12 | C11 | H9 | 90.4° | 30.3° |
| C12 | C13 | C14 | H11 | 180.0° | 179.9° |
| C13 | C12 | C17 | H13 | 179.9° | 179.7° |
| C16 | C17 | C12 | H13 | 180.0° | 179.7° |
| C16 | C17 | C12 | C11 | 180.0° | 179.7° |
| C17 | C12 | C11 | C10 | 31.1° | 90.0° |
| C17 | C12 | C11 | H8 | 151.7° | 30.0° |
| C17 | C12 | C11 | H9 | 89.5° | 150.0° |
| C17 | C12 | C13 | H10 | 179.9° | 180.0° |
| C12 | C17 | C16 | H12 | 180.0° | 179.9° |
| C12 | C11 | C10 | H8 | 120.5° | 120.1° |
| C12 | C11 | C10 | H9 | 120.6° | 120.0° |
| C12 | C11 | C10 | N4 | 173.7° | 180.0° |
| C12 | C11 | C10 | H6 | 53.6° | 60.0° |
| C12 | C11 | C10 | H7 | 66.1° | 60.0° |
| C12 | C11 | H8 | H9 | 118.2° | 120.0° |
| C11 | C12 | C13 | H10 | 0.1° | 0.4° |
| C11 | C12 | C17 | H13 | 0.0° | 0.1° |
| C11 | C10 | N4 | H6 | 120.2° | 120.0° |
| C11 | C10 | N4 | H7 | 120.2° | 120.0° |
| C11 | C10 | N4 | C9 | 95.3° | 180.0° |
| C11 | C10 | H6 | H7 | 119.5° | 120.0° |
| C10 | C11 | H8 | H9 | 118.3° | 119.9° |
| C11 | C10 | N4 | H19 | 142.7° | 0.1° |
| C10 | N4 | C9 | H19 | 122.1° | 179.9° |
| C10 | N4 | C9 | C6 | 2.6° | 180.0° |
| C10 | N4 | C9 | N3 | 175.6° | 0.1° |
| N4 | C10 | H6 | H7 | 119.5° | 120.0° |
| N4 | C10 | C11 | H8 | 65.7° | 60.0° |
| N4 | C10 | C11 | H9 | 53.2° | 60.0° |
| N4 | C9 | C6 | N1 | 3.0° | 0.5° |
| N4 | C9 | C6 | N3 | 178.1° | 179.9° |
| N4 | C9 | C6 | C7 | 178.3° | 180.0° |
| N4 | C9 | N3 | C8 | 177.8° | 180.0° |
| C9 | N4 | C10 | H6 | 24.9° | 60.0° |
| C9 | N4 | C10 | H7 | 144.6° | 60.0° |
| N1 | C5 | N | H17 | 180.0° | 179.9° |
| C5 | N1 | C6 | C9 | 178.4° | 179.9° |
| C5 | N1 | C6 | C7 | 0.3° | 0.4° |
| N1 | C5 | N | C7 | 0.5° | 0.0° |
| N1 | C5 | N | C4 | 177.6° | 179.8° |
| C6 | N1 | C5 | N | 0.1° | 0.3° |
| N1 | C6 | C9 | C7 | 178.7° | 179.5° |
| N1 | C6 | C9 | N3 | 178.9° | 179.5° |
| N1 | C6 | C7 | N | 0.6° | 0.4° |
| N1 | C6 | C7 | N2 | 179.8° | 179.6° |
| C6 | N1 | C5 | H17 | 179.9° | 179.8° |
| C5 | N | C7 | C6 | 0.6° | 0.2° |
| C5 | N | C7 | C4 | 178.1° | 179.8° |
| C5 | N | C7 | N2 | 179.8° | 179.8° |
| C5 | N | C4 | C1 | 42.7° | 94.7° |
| C5 | N | C4 | O3 | 74.9° | 20.7° |
| C5 | N | C4 | H16 | 164.9° | 143.0° |
| C9 | C6 | C7 | N | 178.3° | 180.0° |
| C6 | C9 | N3 | C8 | 0.4° | 0.1° |
| C9 | C6 | C7 | N2 | 0.9° | 0.0° |
| C6 | C9 | N4 | H19 | 119.5° | 0.1° |
| N3 | C9 | C6 | C7 | 0.2° | 0.1° |
| C9 | N3 | C8 | N2 | 0.5° | 0.0° |
| C9 | N3 | C8 | H18 | 179.5° | 179.9° |
| N3 | C9 | N4 | H19 | 62.3° | 179.9° |
| C6 | C7 | N | N2 | 179.2° | 180.0° |
| C6 | C7 | N | C4 | 177.4° | 180.0° |
| C6 | C7 | N2 | C8 | 0.7° | 0.0° |
| O1 | C1 | C4 | N | 82.3° | 98.5° |
| O1 | C1 | C4 | C | 120.3° | 118.7° |
| O1 | C1 | C4 | H2 | 123.4° | 122.7° |
| O1 | C1 | C | H2 | 126.2° | 122.8° |
| O1 | C1 | C4 | O3 | 158.3° | 142.6° |
| O1 | C1 | C | C2 | 150.7° | 118.6° |
| O1 | C1 | C | O | 31.0° | 0.0° |
| O1 | C1 | C | H4 | 93.2° | 122.7° |
| O1 | C1 | C4 | H16 | 40.3° | 23.7° |
| C7 | N | C4 | C1 | 139.6° | 85.0° |
| C7 | N | C4 | O3 | 102.8° | 159.6° |
| N | C7 | N2 | C8 | 178.3° | 180.0° |
| C7 | N | C4 | H16 | 17.4° | 37.2° |
| C7 | N | C5 | H17 | 179.5° | 180.0° |
| C4 | N | C7 | N2 | 1.8° | 0.0° |
| N | C4 | C1 | O3 | 119.4° | 118.8° |
| N | C4 | C1 | H16 | 122.6° | 122.2° |
| N | C4 | C1 | C | 157.4° | 142.8° |
| N | C4 | O3 | H16 | 119.8° | 122.3° |
| N | C4 | O3 | C2 | 151.1° | 159.3° |
| N | C4 | C1 | H2 | 41.1° | 24.2° |
| C4 | N | C5 | H17 | 2.4° | 0.2° |
| N3 | C8 | N2 | C7 | 0.0° | 0.0° |
| N3 | C8 | N2 | H18 | 180.0° | 180.0° |
| C7 | N2 | C8 | H18 | 180.0° | 180.0° |
| C4 | C1 | C | H2 | 116.4° | 118.6° |
| C1 | C4 | O3 | H16 | 117.0° | 118.8° |
| C4 | C1 | C | C2 | 33.3° | 0.0° |
| C4 | C1 | C | O | 86.4° | 118.7° |
| C1 | C4 | O3 | C2 | 27.9° | 40.5° |
| C4 | C1 | O1 | H3 | 180.0° | 180.0° |
| C4 | C1 | C | H4 | 149.4° | 118.7° |
| C | C1 | C4 | O3 | 38.0° | 23.9° |
| C1 | C | C2 | O | 121.6° | 118.6° |
| C1 | C | C2 | H4 | 116.1° | 118.7° |
| C1 | C | O | H4 | 123.4° | 122.6° |
| C1 | C | C2 | C3 | 103.2° | 142.9° |
| C1 | C | C2 | O3 | 18.3° | 24.0° |
| C1 | C | C2 | H1 | 135.6° | 94.8° |
| C | C1 | O1 | H3 | 67.8° | 65.3° |
| C1 | C | O | H5 | 180.0° | 179.9° |
| C | C1 | C4 | H16 | 80.0° | 95.0° |
| C4 | O3 | C2 | C | 5.7° | 40.5° |
| C4 | O3 | C2 | C3 | 130.7° | 159.3° |
| C4 | O3 | C2 | H1 | 110.8° | 78.3° |
| O3 | C4 | C1 | H2 | 78.3° | 94.6° |
| C2 | C | O | H4 | 121.4° | 122.7° |
| C | C2 | C3 | O3 | 120.0° | 115.4° |
| C | C2 | C3 | H1 | 121.1° | 122.2° |
| C | C2 | C3 | O2 | 108.8° | 176.5° |
| C | C2 | O3 | H1 | 116.6° | 118.8° |
| C2 | C | C1 | H2 | 83.2° | 118.6° |
| C2 | C | O | H5 | 64.8° | 65.4° |
| C | C2 | C3 | H14 | 11.3° | 56.6° |
| C | C2 | C3 | H15 | 131.0° | 63.5° |
| O | C | C2 | C3 | 135.2° | 98.4° |
| O | C | C2 | O3 | 103.3° | 142.6° |
| O | C | C2 | H1 | 14.0° | 23.8° |
| O | C | C1 | H2 | 157.2° | 122.8° |
| C2 | C3 | O2 | H14 | 120.2° | 120.0° |
| C2 | C3 | O2 | H15 | 120.2° | 120.0° |
| C3 | C2 | O3 | H1 | 118.4° | 122.4° |
| C3 | C2 | C | H4 | 12.9° | 24.3° |
| C2 | C3 | H14 | H15 | 119.4° | 120.0° |
| C2 | C3 | O2 | H22 | 180.0° | 180.0° |
| O2 | C3 | C2 | O3 | 131.2° | 68.0° |
| O2 | C3 | C2 | H1 | 12.2° | 54.3° |
| O2 | C3 | H14 | H15 | 119.4° | 120.1° |
| O3 | C2 | C | H4 | 134.4° | 94.7° |
| O3 | C2 | C3 | H14 | 108.6° | 172.0° |
| O3 | C2 | C3 | H15 | 11.0° | 52.0° |
| C2 | O3 | C4 | H16 | 89.1° | 78.4° |
| H1 | C2 | C | H4 | 108.3° | 146.5° |
| H1 | C2 | C3 | H14 | 132.4° | 65.6° |
| H1 | C2 | C3 | H15 | 108.0° | 174.3° |
| H2 | C1 | O1 | H3 | 57.5° | 57.4° |
| H2 | C1 | C | H4 | 33.0° | 0.1° |
| H2 | C1 | C4 | H16 | 163.7° | 146.4° |
| H4 | C | O | H5 | 56.6° | 57.3° |
| H6 | C10 | C11 | H8 | 174.1° | 60.1° |
| H6 | C10 | C11 | H9 | 67.0° | 180.0° |
| H6 | C10 | N4 | H19 | 97.2° | 119.9° |
| H7 | C10 | C11 | H8 | 54.4° | 180.0° |
| H7 | C10 | C11 | H9 | 173.3° | 60.0° |
| H7 | C10 | N4 | H19 | 22.5° | 120.1° |
| H10 | C13 | C14 | H11 | 0.0° | 0.1° |
| H12 | C16 | C17 | H13 | 0.0° | 0.3° |
| H14 | C3 | O2 | H22 | 59.8° | 60.1° |
| H15 | C3 | O2 | H22 | 59.8° | 60.0° |
