QAY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C8 | sing | 1.47Å | 1.46Å | |
| O | C16 | doub | 1.22Å | 1.22Å | |
| N1 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| N1 | C11 | sing | 1.36Å | 1.35Å | Aromatic |
| N1 | C13 | sing | 1.40Å | 1.42Å | |
| N2 | C12 | doub | 1.31Å | 1.32Å | Aromatic |
| N3 | C14 | sing | 1.35Å | 1.35Å | |
| N3 | C15 | doub | 1.30Å | 1.30Å | |
| N4 | C15 | sing | 1.36Å | 1.34Å | |
| N4 | C16 | sing | 1.35Å | 1.32Å | |
| N5 | C13 | doub | 1.32Å | 1.34Å | Aromatic |
| N5 | C19 | sing | 1.32Å | 1.34Å | Aromatic |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | doub | 1.35Å | 1.38Å | Aromatic |
| C10 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C17 | doub | 1.41Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.47Å | 1.45Å | |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
| N | HN | sing | 1.01Å | 1.00Å | |
| N | HNA | sing | 1.01Å | 1.00Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C8 | C9 | 112.6° | 109.5° |
| C8 | N | HN | 109.5° | 111.0° |
| C8 | N | HNA | 109.5° | 111.0° |
| N | C8 | H8 | 108.7° | 109.5° |
| N | C8 | H8A | 108.7° | 109.5° |
| O | C16 | N4 | 122.5° | 121.4° |
| O | C16 | C17 | 122.8° | 121.4° |
| N2 | N1 | C11 | 111.3° | 107.8° |
| N2 | N1 | C13 | 120.4° | 126.1° |
| N1 | N2 | C12 | 104.8° | 108.3° |
| C11 | N1 | C13 | 128.1° | 126.1° |
| N1 | C11 | C10 | 107.1° | 107.6° |
| N1 | C11 | H11 | 126.4° | 126.2° |
| N1 | C13 | N5 | 113.1° | 120.0° |
| N1 | C13 | C14 | 121.0° | 120.0° |
| N2 | C12 | C10 | 112.4° | 108.4° |
| N2 | C12 | H12 | 123.8° | 125.8° |
| C14 | N3 | C15 | 115.8° | 121.6° |
| N3 | C14 | C13 | 122.6° | 122.5° |
| N3 | C14 | C17 | 122.6° | 119.0° |
| N3 | C15 | N4 | 125.3° | 123.4° |
| N3 | C15 | H15 | 117.3° | 118.3° |
| C15 | N4 | C16 | 123.3° | 120.5° |
| C15 | N4 | HN4 | 118.4° | 119.7° |
| N4 | C15 | H15 | 117.4° | 118.2° |
| N4 | C16 | C17 | 114.6° | 117.2° |
| C16 | N4 | HN4 | 118.3° | 119.7° |
| C13 | N5 | C19 | 117.0° | 122.7° |
| N5 | C13 | C14 | 125.3° | 119.9° |
| N5 | C19 | C18 | 124.0° | 121.5° |
| N5 | C19 | H19 | 118.0° | 119.2° |
| C8 | C9 | C10 | 111.3° | 109.5° |
| C9 | C8 | H8 | 108.7° | 109.5° |
| C9 | C8 | H8A | 108.7° | 109.5° |
| C8 | C9 | H9 | 109.0° | 109.5° |
| C8 | C9 | H9A | 109.0° | 109.5° |
| C9 | C10 | C11 | 127.9° | 126.0° |
| C9 | C10 | C12 | 127.5° | 126.0° |
| C10 | C9 | H9 | 109.0° | 109.5° |
| C10 | C9 | H9A | 109.0° | 109.4° |
| C11 | C10 | C12 | 104.4° | 107.9° |
| C10 | C11 | H11 | 126.4° | 126.1° |
| C10 | C12 | H12 | 123.8° | 125.8° |
| C13 | C14 | C17 | 114.8° | 118.5° |
| C14 | C17 | C16 | 118.3° | 118.2° |
| C14 | C17 | C18 | 121.3° | 118.9° |
| C16 | C17 | C18 | 120.4° | 122.9° |
| C17 | C18 | C19 | 117.5° | 118.5° |
| C17 | C18 | H18 | 121.3° | 120.8° |
| C19 | C18 | H18 | 121.3° | 120.7° |
| C18 | C19 | H19 | 118.0° | 119.2° |
| HN | N | HNA | 109.5° | 111.0° |
| H8 | C8 | H8A | 109.5° | 109.5° |
| H9 | C9 | H9A | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C8 | C9 | H8 | 120.5° | 120.0° |
| N | C8 | C9 | H8A | 120.4° | 120.0° |
| N | C8 | C9 | C10 | 173.8° | 180.0° |
| C8 | N | HN | HNA | 120.0° | 124.0° |
| N | C8 | H8 | H8A | 118.5° | 120.0° |
| N | C8 | C9 | H9 | 53.6° | 60.0° |
| N | C8 | C9 | H9A | 65.9° | 60.0° |
| O | C16 | N4 | C15 | 173.5° | 180.0° |
| O | C16 | N4 | C17 | 175.2° | 180.0° |
| O | C16 | C17 | C14 | 172.0° | 180.0° |
| O | C16 | C17 | C18 | 8.9° | 0.1° |
| O | C16 | N4 | HN4 | 6.5° | 0.1° |
| N2 | N1 | C11 | C13 | 174.3° | 179.8° |
| N2 | N1 | C13 | N5 | 0.9° | 155.0° |
| N2 | N1 | C11 | C10 | 1.4° | 0.0° |
| N1 | N2 | C12 | C10 | 0.3° | 0.1° |
| N2 | N1 | C13 | C14 | 170.0° | 25.0° |
| N2 | N1 | C11 | H11 | 178.6° | 180.0° |
| N1 | N2 | C12 | H12 | 179.7° | 180.0° |
| C11 | N1 | N2 | C12 | 0.7° | 0.0° |
| C11 | N1 | C13 | N5 | 174.8° | 25.3° |
| N1 | C11 | C10 | C9 | 173.9° | 180.0° |
| N1 | C11 | C10 | H11 | 180.0° | 180.0° |
| N1 | C11 | C10 | C12 | 1.4° | 0.0° |
| C11 | N1 | C13 | C14 | 3.9° | 154.7° |
| C13 | N1 | N2 | C12 | 174.1° | 179.8° |
| N1 | C13 | C14 | N3 | 16.2° | 0.0° |
| N1 | C13 | N5 | C14 | 170.4° | 180.0° |
| N1 | C13 | N5 | C19 | 166.8° | 179.9° |
| C13 | N1 | C11 | C10 | 173.0° | 179.7° |
| N1 | C13 | C14 | C17 | 164.5° | 179.9° |
| C13 | N1 | C11 | H11 | 7.1° | 0.2° |
| N2 | C12 | C10 | C9 | 174.3° | 180.0° |
| N2 | C12 | C10 | C11 | 1.1° | 0.1° |
| N2 | C12 | C10 | H12 | 180.0° | 179.9° |
| C14 | N3 | C15 | N4 | 1.1° | 0.1° |
| N3 | C14 | C13 | N5 | 174.1° | 180.0° |
| N3 | C14 | C13 | C17 | 179.3° | 180.0° |
| N3 | C14 | C17 | C16 | 2.9° | 0.0° |
| N3 | C14 | C17 | C18 | 176.3° | 180.0° |
| C14 | N3 | C15 | H15 | 178.8° | 180.0° |
| N3 | C15 | N4 | H15 | 180.0° | 179.9° |
| N3 | C15 | N4 | C16 | 0.6° | 0.1° |
| C15 | N3 | C14 | C13 | 179.9° | 179.9° |
| C15 | N3 | C14 | C17 | 0.7° | 0.1° |
| N3 | C15 | N4 | HN4 | 179.4° | 180.0° |
| C15 | N4 | C16 | HN4 | 180.0° | 179.9° |
| C15 | N4 | C16 | C17 | 1.7° | 0.1° |
| N4 | C16 | C17 | C14 | 3.2° | 0.0° |
| N4 | C16 | C17 | C18 | 176.0° | 179.9° |
| C16 | N4 | C15 | H15 | 179.4° | 180.0° |
| N5 | C13 | C14 | C17 | 5.2° | 0.1° |
| C13 | N5 | C19 | C18 | 0.2° | 0.1° |
| C13 | N5 | C19 | H19 | 179.8° | 180.0° |
| C19 | N5 | C13 | C14 | 3.7° | 0.1° |
| N5 | C19 | C18 | C17 | 2.1° | 0.1° |
| N5 | C19 | C18 | H19 | 180.0° | 179.9° |
| N5 | C19 | C18 | H18 | 177.9° | 180.0° |
| C8 | C9 | C10 | H9 | 120.3° | 120.1° |
| C8 | C9 | C10 | H9A | 120.3° | 120.0° |
| C8 | C9 | C10 | C11 | 100.8° | 90.0° |
| C8 | C9 | C10 | C12 | 73.5° | 90.0° |
| C9 | C8 | N | HN | 180.0° | 180.0° |
| C9 | C8 | N | HNA | 60.0° | 56.1° |
| C9 | C8 | H8 | H8A | 118.6° | 120.0° |
| C8 | C9 | H9 | H9A | 119.1° | 120.0° |
| C9 | C10 | C11 | C12 | 175.3° | 180.0° |
| C10 | C9 | C8 | H8 | 65.7° | 60.0° |
| C10 | C9 | C8 | H8A | 53.4° | 60.0° |
| C10 | C9 | H9 | H9A | 119.2° | 119.9° |
| C9 | C10 | C11 | H11 | 6.1° | 0.0° |
| C9 | C10 | C12 | H12 | 5.7° | 0.1° |
| C11 | C10 | C9 | H9 | 19.4° | 30.1° |
| C11 | C10 | C9 | H9A | 138.9° | 150.0° |
| C11 | C10 | C12 | H12 | 178.9° | 180.0° |
| C12 | C10 | C9 | H9 | 166.2° | 150.0° |
| C12 | C10 | C9 | H9A | 46.8° | 30.1° |
| C12 | C10 | C11 | H11 | 178.6° | 180.0° |
| C13 | C14 | C17 | C16 | 177.9° | 180.0° |
| C13 | C14 | C17 | C18 | 3.0° | 0.1° |
| C14 | C17 | C16 | C18 | 179.2° | 179.9° |
| C14 | C17 | C18 | C19 | 0.3° | 0.1° |
| C14 | C17 | C18 | H18 | 179.7° | 180.0° |
| C16 | C17 | C18 | C19 | 178.8° | 180.0° |
| C17 | C16 | N4 | HN4 | 178.3° | 180.0° |
| C16 | C17 | C18 | H18 | 1.2° | 0.1° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | H19 | 177.9° | 180.0° |
| HN | N | C8 | H8 | 59.5° | 60.0° |
| HN | N | C8 | H8A | 59.6° | 60.0° |
| HNA | N | C8 | H8 | 60.5° | 63.9° |
| HNA | N | C8 | H8A | 179.6° | 176.0° |
| HN4 | N4 | C15 | H15 | 0.6° | 0.1° |
| H8 | C8 | C9 | H9 | 174.0° | 180.0° |
| H8 | C8 | C9 | H9A | 54.6° | 60.0° |
| H8A | C8 | C9 | H9 | 66.9° | 60.0° |
| H8A | C8 | C9 | H9A | 173.7° | 180.0° |
| H18 | C18 | C19 | H19 | 2.1° | 0.1° |
