QAQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| N1 | C1 | sing | 1.33Å | 1.35Å | Aromatic |
| C1 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| C3 | N3 | sing | 1.32Å | 1.32Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | N4 | sing | 1.39Å | 1.34Å | Aromatic |
| C10 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | N5 | sing | 1.36Å | 1.33Å | Aromatic |
| N5 | C6 | doub | 1.31Å | 1.33Å | Aromatic |
| C6 | N6 | sing | 1.38Å | 1.34Å | |
| C6 | N4 | sing | 1.37Å | 1.34Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | N6 | sing | 1.40Å | 1.34Å | |
| C13 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | O1 | sing | 1.36Å | 1.36Å | |
| C12 | N8 | trip | 1.14Å | 1.15Å | |
| C11 | C12 | sing | 1.47Å | 1.48Å | |
| C11 | N7 | sing | 1.46Å | 1.48Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C1 | N7 | sing | 1.38Å | 1.34Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| N2 | C3 | doub | 1.32Å | 1.32Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | N2 | sing | 1.33Å | 1.34Å | Aromatic |
| N4 | C2 | sing | 1.39Å | 1.35Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C1 | 120.1° | 119.8° |
| N1 | C2 | N2 | 118.5° | 120.0° |
| N1 | C2 | N4 | 122.2° | 120.1° |
| N1 | C1 | N3 | 119.4° | 119.9° |
| N1 | C1 | N7 | 122.5° | 120.0° |
| C1 | N3 | C3 | 120.5° | 120.0° |
| N3 | C1 | N7 | 118.1° | 120.0° |
| N3 | C3 | N2 | 120.4° | 120.2° |
| N3 | C3 | H3 | 119.8° | 119.9° |
| C5 | C4 | C7 | 119.4° | 119.9° |
| C5 | C4 | N4 | 106.5° | 106.1° |
| C4 | C5 | C10 | 120.4° | 119.5° |
| C4 | C5 | N5 | 107.9° | 107.2° |
| C7 | C4 | N4 | 134.1° | 133.9° |
| C4 | C7 | C8 | 120.3° | 119.9° |
| C4 | C7 | H7 | 119.9° | 120.0° |
| C4 | N4 | C6 | 108.0° | 107.1° |
| C4 | N4 | C2 | 127.1° | 126.5° |
| C10 | C5 | N5 | 131.7° | 133.3° |
| C5 | C10 | C9 | 120.0° | 119.8° |
| C5 | C10 | H10 | 120.0° | 120.1° |
| C5 | N5 | C6 | 107.8° | 109.8° |
| N5 | C6 | N6 | 125.6° | 125.1° |
| N5 | C6 | N4 | 109.8° | 109.8° |
| N6 | C6 | N4 | 124.5° | 125.1° |
| C6 | N6 | C13 | 126.7° | 120.0° |
| C6 | N6 | HN6 | 116.7° | 120.0° |
| C6 | N4 | C2 | 124.9° | 126.4° |
| C8 | C7 | H7 | 119.8° | 120.1° |
| C7 | C8 | C9 | 119.8° | 120.4° |
| C7 | C8 | H8 | 120.1° | 119.8° |
| C9 | C8 | H8 | 120.1° | 119.8° |
| C8 | C9 | C10 | 120.1° | 120.5° |
| C8 | C9 | H9 | 119.9° | 119.8° |
| C9 | C10 | H10 | 120.0° | 120.1° |
| C10 | C9 | H9 | 120.0° | 119.7° |
| C14 | C13 | N6 | 122.3° | 120.0° |
| C14 | C13 | C18 | 119.1° | 119.9° |
| C13 | C14 | C15 | 120.9° | 120.0° |
| C13 | C14 | H14 | 119.6° | 120.0° |
| N6 | C13 | C18 | 118.6° | 120.1° |
| C13 | N6 | HN6 | 116.6° | 120.0° |
| C13 | C18 | C17 | 120.2° | 119.9° |
| C13 | C18 | H18 | 119.9° | 120.0° |
| C14 | C15 | C16 | 119.6° | 120.1° |
| C14 | C15 | H15 | 120.2° | 120.0° |
| C15 | C14 | H14 | 119.6° | 120.0° |
| C16 | C15 | H15 | 120.1° | 119.9° |
| C15 | C16 | C17 | 119.8° | 120.1° |
| C15 | C16 | H16 | 120.1° | 120.0° |
| C16 | C17 | C18 | 120.4° | 119.9° |
| C16 | C17 | O1 | 119.7° | 120.0° |
| C17 | C16 | H16 | 120.1° | 119.9° |
| C18 | C17 | O1 | 119.9° | 120.0° |
| C17 | C18 | H18 | 119.9° | 120.1° |
| C17 | O1 | HO1 | 109.5° | 114.0° |
| N8 | C12 | C11 | 172.9° | 179.9° |
| C12 | C11 | N7 | 110.5° | 109.5° |
| C12 | C11 | H11 | 109.1° | 109.5° |
| C12 | C11 | H11A | 109.1° | 109.5° |
| N7 | C11 | H11 | 109.1° | 109.5° |
| N7 | C11 | H11A | 109.2° | 109.5° |
| C11 | N7 | C1 | 123.3° | 120.0° |
| C11 | N7 | HN7 | 105.1° | 120.0° |
| H11 | C11 | H11A | 109.8° | 109.5° |
| C1 | N7 | HN7 | 105.1° | 120.0° |
| N2 | C3 | H3 | 119.8° | 119.9° |
| C3 | N2 | C2 | 121.1° | 120.1° |
| N2 | C2 | N4 | 119.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C1 | N3 | 0.0° | 0.0° |
| N1 | C2 | N4 | C4 | 11.8° | 180.0° |
| N1 | C2 | N4 | C6 | 168.4° | 0.1° |
| C2 | N1 | C1 | N7 | 179.8° | 180.0° |
| N1 | C2 | N2 | C3 | 0.0° | 0.0° |
| N1 | C2 | N2 | N4 | 179.8° | 180.0° |
| N1 | C1 | N3 | N7 | 179.7° | 180.0° |
| N1 | C1 | N3 | C3 | 0.1° | 0.0° |
| N1 | C1 | N7 | C11 | 10.9° | 180.0° |
| N1 | C1 | N7 | HN7 | 130.8° | 0.1° |
| C1 | N1 | C2 | N2 | 0.1° | 0.0° |
| C1 | N1 | C2 | N4 | 179.7° | 180.0° |
| N3 | C1 | N7 | C11 | 169.4° | 0.0° |
| N3 | C1 | N7 | HN7 | 49.4° | 180.0° |
| C1 | N3 | C3 | N2 | 0.2° | 0.0° |
| C1 | N3 | C3 | H3 | 179.8° | 180.0° |
| C3 | N3 | C1 | N7 | 179.9° | 180.0° |
| N3 | C3 | N2 | H3 | 180.0° | 180.0° |
| N3 | C3 | N2 | C2 | 0.1° | 0.0° |
| C5 | C4 | C7 | N4 | 179.9° | 179.8° |
| C4 | C5 | C10 | N5 | 179.8° | 180.0° |
| C4 | C5 | N5 | C6 | 0.1° | 0.1° |
| C5 | C4 | N4 | C6 | 0.1° | 0.2° |
| C5 | C4 | C7 | C8 | 0.0° | 0.3° |
| C5 | C4 | C7 | H7 | 180.0° | 179.7° |
| C4 | C5 | C10 | C9 | 0.1° | 0.6° |
| C4 | C5 | C10 | H10 | 179.9° | 179.9° |
| C5 | C4 | N4 | C2 | 179.9° | 179.7° |
| C7 | C4 | C5 | C10 | 0.1° | 0.0° |
| C7 | C4 | C5 | N5 | 179.9° | 180.0° |
| C7 | C4 | N4 | C6 | 179.8° | 180.0° |
| C4 | C7 | C8 | H7 | 180.0° | 179.9° |
| C4 | C7 | C8 | C9 | 0.1° | 0.0° |
| C4 | C7 | C8 | H8 | 179.9° | 180.0° |
| C7 | C4 | N4 | C2 | 0.0° | 0.1° |
| N4 | C4 | C5 | C10 | 179.8° | 179.8° |
| N4 | C4 | C5 | N5 | 0.0° | 0.2° |
| C4 | N4 | C6 | N5 | 0.1° | 0.2° |
| C4 | N4 | C6 | N6 | 179.9° | 180.0° |
| C4 | N4 | C6 | C2 | 179.8° | 179.9° |
| N4 | C4 | C7 | C8 | 179.9° | 180.0° |
| N4 | C4 | C7 | H7 | 0.1° | 0.1° |
| C4 | N4 | C2 | N2 | 168.5° | 0.1° |
| C10 | C5 | N5 | C6 | 179.7° | 179.9° |
| C5 | C10 | C9 | C8 | 0.0° | 0.8° |
| C5 | C10 | C9 | H10 | 180.0° | 179.4° |
| C5 | C10 | C9 | H9 | 180.0° | 180.0° |
| C5 | N5 | C6 | N6 | 179.9° | 179.9° |
| C5 | N5 | C6 | N4 | 0.1° | 0.1° |
| N5 | C5 | C10 | C9 | 179.9° | 179.5° |
| N5 | C5 | C10 | H10 | 0.1° | 0.1° |
| N5 | C6 | N6 | N4 | 179.7° | 179.8° |
| N5 | C6 | N6 | C13 | 12.9° | 5.3° |
| N5 | C6 | N4 | C2 | 180.0° | 179.7° |
| N5 | C6 | N6 | HN6 | 167.2° | 174.7° |
| C6 | N6 | C13 | C14 | 41.6° | 30.6° |
| C6 | N6 | C13 | HN6 | 180.0° | 180.0° |
| C6 | N6 | C13 | C18 | 140.0° | 149.7° |
| N6 | C6 | N4 | C2 | 0.3° | 0.1° |
| N4 | C6 | N6 | C13 | 167.4° | 174.6° |
| C6 | N4 | C2 | N2 | 11.3° | 180.0° |
| N4 | C6 | N6 | HN6 | 12.5° | 5.4° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.6° |
| C7 | C8 | C9 | H9 | 179.9° | 179.7° |
| H7 | C7 | C8 | C9 | 179.9° | 180.0° |
| H7 | C7 | C8 | H8 | 0.1° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.2° |
| C8 | C9 | C10 | H10 | 180.0° | 179.8° |
| H8 | C8 | C9 | C10 | 179.9° | 179.4° |
| H8 | C8 | C9 | H9 | 0.1° | 0.3° |
| H10 | C10 | C9 | H9 | 0.0° | 0.6° |
| C14 | C13 | N6 | C18 | 178.4° | 179.7° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.8° | 0.0° |
| C13 | C14 | C15 | H15 | 179.2° | 180.0° |
| C14 | C13 | C18 | C17 | 0.7° | 0.3° |
| C14 | C13 | N6 | HN6 | 138.4° | 149.4° |
| C14 | C13 | C18 | H18 | 179.3° | 179.7° |
| N6 | C13 | C14 | C15 | 179.4° | 179.9° |
| N6 | C13 | C18 | C17 | 179.1° | 180.0° |
| N6 | C13 | C18 | H18 | 0.9° | 0.0° |
| N6 | C13 | C14 | H14 | 0.6° | 0.0° |
| C18 | C13 | C14 | C15 | 1.1° | 0.2° |
| C13 | C18 | C17 | C16 | 0.1° | 0.1° |
| C13 | C18 | C17 | H18 | 180.0° | 179.9° |
| C13 | C18 | C17 | O1 | 179.4° | 179.9° |
| C18 | C13 | N6 | HN6 | 40.0° | 30.3° |
| C18 | C13 | C14 | H14 | 178.9° | 179.7° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.2° | 0.2° |
| C14 | C15 | C16 | H16 | 179.8° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.8° |
| C15 | C16 | C17 | C18 | 0.2° | 0.2° |
| C15 | C16 | C17 | O1 | 179.7° | 179.8° |
| C16 | C15 | C14 | H14 | 179.2° | 180.0° |
| H15 | C15 | C16 | C17 | 179.8° | 179.8° |
| H15 | C15 | C14 | H14 | 0.8° | 0.1° |
| H15 | C15 | C16 | H16 | 0.2° | 0.0° |
| C16 | C17 | C18 | O1 | 179.5° | 179.9° |
| C16 | C17 | C18 | H18 | 179.9° | 179.9° |
| C16 | C17 | O1 | HO1 | 180.0° | 89.9° |
| C18 | C17 | C16 | H16 | 179.8° | 180.0° |
| C18 | C17 | O1 | HO1 | 0.4° | 90.0° |
| O1 | C17 | C18 | H18 | 0.6° | 0.0° |
| O1 | C17 | C16 | H16 | 0.3° | 0.0° |
| N8 | C12 | C11 | N7 | 175.4° | 147.8° |
| N8 | C12 | C11 | H11 | 64.6° | 92.2° |
| N8 | C12 | C11 | H11A | 55.4° | 27.8° |
| C12 | C11 | N7 | H11 | 120.0° | 120.0° |
| C12 | C11 | N7 | H11A | 120.0° | 120.0° |
| C12 | C11 | H11 | H11A | 119.6° | 120.0° |
| C12 | C11 | N7 | C1 | 175.3° | 180.0° |
| C12 | C11 | N7 | HN7 | 64.7° | 0.0° |
| N7 | C11 | H11 | H11A | 119.6° | 120.0° |
| C11 | N7 | C1 | HN7 | 120.0° | 179.9° |
| H11 | C11 | N7 | C1 | 55.3° | 60.0° |
| H11 | C11 | N7 | HN7 | 175.3° | 120.0° |
| H11A | C11 | N7 | C1 | 64.7° | 60.0° |
| H11A | C11 | N7 | HN7 | 55.2° | 120.0° |
| C3 | N2 | C2 | N4 | 179.7° | 180.0° |
| H3 | C3 | N2 | C2 | 179.9° | 180.0° |
