QH9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
| C1 | C2 | doub | 1.36Å | 1.39Å | Aromatic |
| N1 | C5 | doub | 1.31Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.48Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.42Å | Aromatic |
| C3 | C4 | doub | 1.42Å | 1.40Å | Aromatic |
| C3 | C6 | sing | 1.40Å | 1.43Å | Aromatic |
| C4 | C9 | sing | 1.40Å | 1.45Å | Aromatic |
| C6 | C7 | doub | 1.36Å | 1.41Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.41Å | 1.45Å | Aromatic |
| C7 | O2 | sing | 1.36Å | 1.37Å | |
| C8 | C10 | sing | 1.48Å | 1.54Å | |
| O2 | C27 | sing | 1.43Å | 1.43Å | |
| C10 | C13 | doub | 1.36Å | 1.42Å | Aromatic |
| C10 | C11 | sing | 1.47Å | 1.46Å | Aromatic |
| C24 | N5 | sing | 1.47Å | 1.47Å | |
| C14 | C11 | sing | 1.39Å | 1.46Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.48Å | Aromatic |
| C13 | N2 | sing | 1.37Å | 1.34Å | Aromatic |
| C11 | C12 | doub | 1.41Å | 1.41Å | Aromatic |
| C21 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C21 | C17 | sing | 1.40Å | 1.37Å | Aromatic |
| N4 | C20 | sing | 1.32Å | 1.33Å | Aromatic |
| C15 | C17 | sing | 1.48Å | 1.55Å | |
| C15 | C16 | sing | 1.40Å | 1.42Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.46Å | Aromatic |
| C20 | C19 | doub | 1.40Å | 1.42Å | Aromatic |
| N2 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | N3 | sing | 1.33Å | 1.40Å | Aromatic |
| N5 | C23 | sing | 1.47Å | 1.47Å | |
| N5 | C22 | sing | 1.35Å | 1.45Å | |
| C18 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C19 | C22 | sing | 1.48Å | 1.53Å | |
| C23 | C25 | sing | 1.47Å | 1.54Å | |
| C25 | C26 | trip | 1.17Å | 1.18Å | |
| C22 | O1 | doub | 1.22Å | 1.24Å | |
| C16 | N3 | doub | 1.31Å | 1.34Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.05Å | 1.06Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C27 | H19 | sing | 1.09Å | 1.10Å | |
| C27 | H20 | sing | 1.09Å | 1.10Å | |
| C27 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 121.1° | 121.8° |
| C1 | N1 | C5 | 121.5° | 122.8° |
| N1 | C1 | H10 | 119.5° | 119.1° |
| C1 | C2 | C3 | 119.2° | 118.8° |
| C2 | C1 | H10 | 119.4° | 119.1° |
| C1 | C2 | H11 | 120.4° | 120.6° |
| N1 | C5 | C4 | 121.4° | 119.9° |
| N1 | C5 | H1 | 119.3° | 120.1° |
| C2 | C3 | C4 | 117.4° | 118.1° |
| C2 | C3 | C6 | 122.6° | 122.0° |
| C3 | C2 | H11 | 120.4° | 120.6° |
| C5 | C4 | C3 | 119.4° | 118.6° |
| C5 | C4 | C9 | 120.3° | 121.8° |
| C4 | C5 | H1 | 119.3° | 120.0° |
| C4 | C3 | C6 | 120.0° | 119.9° |
| C3 | C4 | C9 | 120.3° | 119.6° |
| C3 | C6 | C7 | 120.2° | 119.8° |
| C3 | C6 | H2 | 119.9° | 120.1° |
| C4 | C9 | C8 | 119.9° | 119.4° |
| C4 | C9 | H12 | 120.0° | 120.3° |
| C6 | C7 | C8 | 119.6° | 120.8° |
| C6 | C7 | O2 | 119.5° | 119.6° |
| C7 | C6 | H2 | 119.9° | 120.1° |
| C9 | C8 | C7 | 120.1° | 120.5° |
| C9 | C8 | C10 | 117.3° | 119.7° |
| C8 | C9 | H12 | 120.0° | 120.3° |
| C8 | C7 | O2 | 120.9° | 119.6° |
| C7 | C8 | C10 | 122.6° | 119.7° |
| C7 | O2 | C27 | 114.0° | 117.0° |
| C8 | C10 | C13 | 124.6° | 126.7° |
| C8 | C10 | C11 | 128.5° | 126.7° |
| O2 | C27 | H19 | 109.5° | 109.5° |
| O2 | C27 | H20 | 109.5° | 109.4° |
| O2 | C27 | H21 | 109.5° | 109.5° |
| C13 | C10 | C11 | 107.0° | 106.6° |
| C10 | C13 | N2 | 108.5° | 109.7° |
| C10 | C13 | H3 | 125.8° | 125.2° |
| C10 | C11 | C14 | 137.2° | 134.1° |
| C10 | C11 | C12 | 104.4° | 106.2° |
| C24 | N5 | C23 | 119.5° | 120.0° |
| C24 | N5 | C22 | 122.8° | 120.0° |
| N5 | C24 | H6 | 109.5° | 109.5° |
| N5 | C24 | H7 | 109.5° | 109.4° |
| N5 | C24 | H8 | 109.5° | 109.4° |
| C11 | C14 | C15 | 117.0° | 118.0° |
| C14 | C11 | C12 | 118.3° | 119.7° |
| C11 | C14 | H14 | 121.5° | 121.0° |
| C14 | C15 | C17 | 122.7° | 120.5° |
| C14 | C15 | C16 | 120.5° | 119.1° |
| C15 | C14 | H14 | 121.5° | 121.0° |
| C13 | N2 | C12 | 110.2° | 110.3° |
| N2 | C13 | H3 | 125.7° | 125.1° |
| C13 | N2 | H13 | 124.9° | 124.9° |
| C11 | C12 | N2 | 109.9° | 107.2° |
| C11 | C12 | N3 | 122.2° | 120.0° |
| N4 | C21 | C17 | 120.3° | 120.9° |
| C21 | N4 | C20 | 122.2° | 122.0° |
| N4 | C21 | H5 | 119.9° | 119.6° |
| C21 | C17 | C15 | 120.2° | 120.4° |
| C21 | C17 | C18 | 119.7° | 119.1° |
| C17 | C21 | H5 | 119.9° | 119.6° |
| N4 | C20 | C19 | 121.5° | 120.8° |
| N4 | C20 | H4 | 119.3° | 119.6° |
| C17 | C15 | C16 | 116.7° | 120.4° |
| C15 | C17 | C18 | 119.9° | 120.5° |
| C15 | C16 | N3 | 119.8° | 121.4° |
| C15 | C16 | H15 | 120.1° | 119.3° |
| C17 | C18 | C19 | 117.7° | 118.2° |
| C17 | C18 | H16 | 121.1° | 120.8° |
| C20 | C19 | C18 | 118.6° | 119.0° |
| C20 | C19 | C22 | 122.7° | 120.5° |
| C19 | C20 | H4 | 119.3° | 119.6° |
| N2 | C12 | N3 | 127.9° | 132.8° |
| C12 | N2 | H13 | 124.9° | 124.8° |
| C12 | N3 | C16 | 122.2° | 121.9° |
| C23 | N5 | C22 | 117.6° | 120.0° |
| N5 | C23 | C25 | 110.7° | 109.5° |
| N5 | C23 | H17 | 109.2° | 109.5° |
| N5 | C23 | H18 | 109.2° | 109.5° |
| N5 | C22 | C19 | 125.2° | 119.9° |
| N5 | C22 | O1 | 118.4° | 120.0° |
| C18 | C19 | C22 | 118.7° | 120.5° |
| C19 | C18 | H16 | 121.2° | 120.9° |
| C19 | C22 | O1 | 116.4° | 120.0° |
| C23 | C25 | C26 | 178.6° | 179.9° |
| C25 | C23 | H17 | 109.2° | 109.5° |
| C25 | C23 | H18 | 109.2° | 109.5° |
| C25 | C26 | H9 | 180.0° | 179.9° |
| N3 | C16 | H15 | 120.1° | 119.3° |
| H6 | C24 | H7 | 109.5° | 109.5° |
| H6 | C24 | H8 | 109.5° | 109.5° |
| H7 | C24 | H8 | 109.4° | 109.5° |
| H17 | C23 | H18 | 109.4° | 109.4° |
| H19 | C27 | H20 | 109.5° | 109.4° |
| H19 | C27 | H21 | 109.5° | 109.5° |
| H20 | C27 | H21 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | H10 | 180.0° | 180.0° |
| N1 | C1 | C2 | C3 | 0.2° | 0.0° |
| C1 | N1 | C5 | C4 | 0.1° | 0.0° |
| C1 | N1 | C5 | H1 | 179.9° | 179.9° |
| N1 | C1 | C2 | H11 | 179.8° | 180.0° |
| C2 | C1 | N1 | C5 | 0.2° | 0.0° |
| C1 | C2 | C3 | H11 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | C6 | 180.0° | 180.0° |
| N1 | C5 | C4 | H1 | 180.0° | 179.9° |
| N1 | C5 | C4 | C3 | 0.1° | 0.0° |
| N1 | C5 | C4 | C9 | 179.8° | 179.9° |
| C5 | N1 | C1 | H10 | 179.8° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | C6 | 179.9° | 180.0° |
| C2 | C3 | C4 | C9 | 179.8° | 180.0° |
| C2 | C3 | C6 | C7 | 179.8° | 180.0° |
| C2 | C3 | C6 | H2 | 0.3° | 0.0° |
| C3 | C2 | C1 | H10 | 179.8° | 180.0° |
| C5 | C4 | C3 | C9 | 179.7° | 179.9° |
| C5 | C4 | C3 | C6 | 180.0° | 180.0° |
| C5 | C4 | C9 | C8 | 179.8° | 179.9° |
| C5 | C4 | C9 | H12 | 0.3° | 0.1° |
| C4 | C3 | C6 | C7 | 0.2° | 0.0° |
| C3 | C4 | C9 | C8 | 0.5° | 0.2° |
| C3 | C4 | C5 | H1 | 180.0° | 180.0° |
| C4 | C3 | C6 | H2 | 179.8° | 180.0° |
| C4 | C3 | C2 | H11 | 179.9° | 180.0° |
| C3 | C4 | C9 | H12 | 179.5° | 180.0° |
| C6 | C3 | C4 | C9 | 0.3° | 0.1° |
| C3 | C6 | C7 | H2 | 180.0° | 180.0° |
| C3 | C6 | C7 | C8 | 0.4° | 0.0° |
| C3 | C6 | C7 | O2 | 180.0° | 180.0° |
| C6 | C3 | C2 | H11 | 0.0° | 0.0° |
| C4 | C9 | C8 | H12 | 180.0° | 179.8° |
| C4 | C9 | C8 | C7 | 0.3° | 0.1° |
| C4 | C9 | C8 | C10 | 179.2° | 179.9° |
| C9 | C4 | C5 | H1 | 0.2° | 0.1° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C6 | C7 | C8 | O2 | 179.6° | 179.9° |
| C6 | C7 | C8 | C10 | 179.6° | 180.0° |
| C6 | C7 | O2 | C27 | 49.9° | 0.1° |
| C9 | C8 | C7 | C10 | 179.4° | 180.0° |
| C9 | C8 | C7 | O2 | 179.8° | 179.9° |
| C9 | C8 | C10 | C13 | 38.5° | 65.0° |
| C9 | C8 | C10 | C11 | 141.8° | 115.0° |
| C8 | C7 | O2 | C27 | 130.5° | 180.0° |
| C7 | C8 | C10 | C13 | 140.9° | 115.0° |
| C7 | C8 | C10 | C11 | 38.7° | 65.0° |
| C8 | C7 | C6 | H2 | 179.6° | 180.0° |
| C7 | C8 | C9 | H12 | 179.7° | 180.0° |
| O2 | C7 | C8 | C10 | 0.8° | 0.1° |
| O2 | C7 | C6 | H2 | 0.0° | 0.1° |
| C7 | O2 | C27 | H19 | 180.0° | 60.0° |
| C7 | O2 | C27 | H20 | 60.0° | 180.0° |
| C7 | O2 | C27 | H21 | 60.0° | 60.1° |
| C8 | C10 | C13 | C11 | 179.7° | 180.0° |
| C8 | C10 | C11 | C14 | 0.2° | 0.0° |
| C8 | C10 | C13 | N2 | 179.8° | 180.0° |
| C8 | C10 | C11 | C12 | 179.8° | 180.0° |
| C8 | C10 | C13 | H3 | 0.2° | 0.1° |
| C10 | C8 | C9 | H12 | 0.8° | 0.1° |
| O2 | C27 | H19 | H20 | 120.0° | 120.0° |
| O2 | C27 | H19 | H21 | 120.0° | 120.0° |
| O2 | C27 | H20 | H21 | 120.0° | 120.0° |
| C13 | C10 | C11 | C14 | 179.9° | 180.0° |
| C10 | C13 | N2 | H3 | 180.0° | 179.9° |
| C13 | C10 | C11 | C12 | 0.1° | 0.0° |
| C10 | C13 | N2 | C12 | 0.0° | 0.0° |
| C10 | C13 | N2 | H13 | 179.9° | 180.0° |
| C10 | C11 | C14 | C12 | 179.9° | 180.0° |
| C10 | C11 | C14 | C15 | 179.4° | 180.0° |
| C11 | C10 | C13 | N2 | 0.0° | 0.0° |
| C10 | C11 | C12 | N2 | 0.1° | 0.0° |
| C10 | C11 | C12 | N3 | 179.9° | 180.0° |
| C11 | C10 | C13 | H3 | 180.0° | 179.9° |
| C10 | C11 | C14 | H14 | 0.6° | 0.0° |
| C24 | N5 | C23 | C22 | 178.9° | 180.0° |
| C24 | N5 | C22 | C19 | 1.0° | 5.6° |
| C24 | N5 | C23 | C25 | 107.3° | 90.0° |
| C24 | N5 | C22 | O1 | 179.8° | 174.4° |
| N5 | C24 | H6 | H7 | 120.0° | 120.0° |
| N5 | C24 | H6 | H8 | 120.0° | 120.0° |
| N5 | C24 | H7 | H8 | 120.0° | 119.9° |
| C24 | N5 | C23 | H17 | 132.5° | 150.0° |
| C24 | N5 | C23 | H18 | 12.9° | 30.0° |
| C11 | C14 | C15 | H14 | 180.0° | 180.0° |
| C11 | C14 | C15 | C17 | 178.7° | 180.0° |
| C11 | C14 | C15 | C16 | 1.1° | 0.0° |
| C14 | C11 | C12 | N2 | 179.9° | 180.0° |
| C14 | C11 | C12 | N3 | 0.1° | 0.0° |
| C15 | C14 | C11 | C12 | 0.5° | 0.0° |
| C14 | C15 | C17 | C21 | 38.0° | 0.3° |
| C14 | C15 | C17 | C16 | 177.6° | 180.0° |
| C14 | C15 | C17 | C18 | 145.7° | 180.0° |
| C14 | C15 | C16 | N3 | 1.3° | 0.0° |
| C14 | C15 | C16 | H15 | 178.7° | 180.0° |
| C13 | N2 | C12 | C11 | 0.1° | 0.0° |
| C13 | N2 | C12 | H13 | 180.0° | 179.9° |
| C13 | N2 | C12 | N3 | 179.9° | 180.0° |
| C11 | C12 | N2 | N3 | 180.0° | 180.0° |
| C11 | C12 | N3 | C16 | 0.3° | 0.0° |
| C11 | C12 | N2 | H13 | 179.9° | 180.0° |
| C12 | C11 | C14 | H14 | 179.5° | 180.0° |
| N4 | C21 | C17 | H5 | 180.0° | 179.9° |
| N4 | C21 | C17 | C15 | 178.4° | 180.0° |
| N4 | C21 | C17 | C18 | 2.1° | 0.3° |
| C21 | N4 | C20 | C19 | 0.7° | 0.3° |
| C21 | N4 | C20 | H4 | 179.3° | 180.0° |
| C17 | C21 | N4 | C20 | 1.1° | 0.0° |
| C21 | C17 | C15 | C18 | 176.3° | 179.8° |
| C21 | C17 | C15 | C16 | 139.6° | 179.7° |
| C21 | C17 | C18 | C19 | 2.6° | 0.3° |
| C21 | C17 | C18 | H16 | 177.4° | 179.7° |
| N4 | C20 | C19 | H4 | 180.0° | 179.7° |
| N4 | C20 | C19 | C18 | 1.3° | 0.3° |
| N4 | C20 | C19 | C22 | 178.9° | 180.0° |
| C20 | N4 | C21 | H5 | 178.9° | 179.9° |
| C15 | C17 | C18 | C19 | 179.0° | 180.0° |
| C17 | C15 | C16 | N3 | 179.0° | 180.0° |
| C15 | C17 | C21 | H5 | 1.6° | 0.0° |
| C17 | C15 | C14 | H14 | 1.3° | 0.0° |
| C17 | C15 | C16 | H15 | 1.0° | 0.0° |
| C15 | C17 | C18 | H16 | 1.0° | 0.1° |
| C16 | C15 | C17 | C18 | 36.7° | 0.0° |
| C15 | C16 | N3 | C12 | 0.9° | 0.0° |
| C15 | C16 | N3 | H15 | 180.0° | 180.0° |
| C16 | C15 | C14 | H14 | 178.9° | 180.0° |
| C17 | C18 | C19 | C20 | 2.2° | 0.0° |
| C17 | C18 | C19 | H16 | 180.0° | 180.0° |
| C17 | C18 | C19 | C22 | 179.9° | 179.8° |
| C18 | C17 | C21 | H5 | 178.0° | 179.8° |
| C20 | C19 | C22 | N5 | 55.6° | 149.6° |
| C20 | C19 | C18 | C22 | 177.7° | 179.7° |
| C20 | C19 | C22 | O1 | 123.6° | 30.4° |
| C20 | C19 | C18 | H16 | 177.8° | 180.0° |
| N2 | C12 | N3 | C16 | 179.7° | 180.0° |
| C12 | N2 | C13 | H3 | 179.9° | 179.9° |
| N3 | C12 | N2 | H13 | 0.1° | 0.1° |
| C12 | N3 | C16 | H15 | 179.1° | 180.0° |
| C23 | N5 | C22 | C19 | 179.9° | 174.4° |
| N5 | C23 | C25 | H17 | 120.2° | 120.0° |
| N5 | C23 | C25 | H18 | 120.2° | 120.1° |
| N5 | C23 | C25 | C26 | 27.5° | 39.9° |
| C23 | N5 | C22 | O1 | 0.9° | 5.6° |
| C23 | N5 | C24 | H6 | 180.0° | 90.1° |
| C23 | N5 | C24 | H7 | 60.0° | 149.9° |
| C23 | N5 | C24 | H8 | 60.0° | 29.9° |
| N5 | C23 | H17 | H18 | 119.4° | 120.0° |
| N5 | C22 | C19 | C18 | 126.8° | 30.1° |
| N5 | C22 | C19 | O1 | 179.2° | 180.0° |
| C22 | N5 | C23 | C25 | 71.6° | 90.0° |
| C22 | N5 | C24 | H6 | 1.1° | 89.9° |
| C22 | N5 | C24 | H7 | 118.9° | 30.1° |
| C22 | N5 | C24 | H8 | 121.2° | 150.1° |
| C22 | N5 | C23 | H17 | 48.6° | 30.0° |
| C22 | N5 | C23 | H18 | 168.2° | 150.0° |
| C18 | C19 | C22 | O1 | 54.0° | 149.9° |
| C18 | C19 | C20 | H4 | 178.7° | 180.0° |
| C22 | C19 | C20 | H4 | 1.1° | 0.3° |
| C22 | C19 | C18 | H16 | 0.1° | 0.3° |
| C23 | C25 | C26 | H9 | 101.4° | 151.1° |
| C25 | C23 | H17 | H18 | 119.4° | 120.0° |
| C26 | C25 | C23 | H17 | 92.7° | 159.9° |
| C26 | C25 | C23 | H18 | 147.7° | 80.2° |
| H3 | C13 | N2 | H13 | 0.1° | 0.0° |
| H6 | C24 | H7 | H8 | 120.0° | 120.1° |
| H10 | C1 | C2 | H11 | 0.2° | 0.0° |
| H19 | C27 | H20 | H21 | 120.0° | 120.0° |
