QHQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | S1 | doub | 1.42Å | 1.43Å | |
| O7 | S1 | doub | 1.42Å | 1.44Å | |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| S1 | N1 | sing | 1.66Å | 1.71Å | |
| S1 | C16 | sing | 1.76Å | 1.76Å | |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C3 | sing | 1.40Å | 1.41Å | |
| N1 | C1 | sing | 1.47Å | 1.45Å | |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| O3 | C2 | doub | 1.21Å | 1.25Å | |
| C17 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | N2 | sing | 1.40Å | 1.43Å | |
| C2 | O2 | sing | 1.34Å | 1.25Å | |
| C18 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | O6 | sing | 1.36Å | 1.37Å | |
| O6 | C19 | sing | 1.43Å | 1.43Å | |
| C11 | C10 | sing | 1.53Å | 1.50Å | |
| C11 | C12 | sing | 1.53Å | 1.47Å | |
| N2 | N3 | sing | 1.40Å | 1.39Å | Aromatic |
| N2 | C9 | sing | 1.35Å | 1.35Å | Aromatic |
| N3 | C6 | doub | 1.30Å | 1.32Å | Aromatic |
| C10 | C12 | sing | 1.53Å | 1.50Å | |
| C10 | C9 | sing | 1.51Å | 1.45Å | |
| C9 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.41Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.47Å | 1.45Å | |
| C8 | O4 | sing | 1.35Å | 1.31Å | |
| C8 | O5 | doub | 1.22Å | 1.22Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H20 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| O2 | H21 | sing | 0.97Å | 0.95Å | |
| O4 | H5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S1 | O7 | 120.2° | 123.1° |
| O1 | S1 | N1 | 110.1° | 106.4° |
| O1 | S1 | C16 | 107.1° | 106.4° |
| O7 | S1 | N1 | 107.2° | 106.4° |
| O7 | S1 | C16 | 108.8° | 106.4° |
| C14 | C15 | C3 | 120.1° | 120.0° |
| C15 | C14 | C13 | 121.0° | 120.1° |
| C15 | C14 | H12 | 119.5° | 119.9° |
| C14 | C15 | H13 | 119.9° | 119.9° |
| C15 | C3 | N1 | 121.4° | 120.0° |
| C15 | C3 | C4 | 119.7° | 120.0° |
| C3 | C15 | H13 | 120.0° | 120.0° |
| N1 | S1 | C16 | 102.0° | 107.2° |
| S1 | N1 | C3 | 123.8° | 120.0° |
| S1 | N1 | C1 | 112.1° | 120.0° |
| S1 | C16 | C22 | 119.0° | 120.0° |
| S1 | C16 | C17 | 120.6° | 120.0° |
| C14 | C13 | C5 | 118.5° | 120.0° |
| C14 | C13 | H11 | 120.7° | 119.9° |
| C13 | C14 | H12 | 119.5° | 119.9° |
| C3 | N1 | C1 | 122.3° | 119.9° |
| N1 | C3 | C4 | 118.9° | 120.1° |
| N1 | C1 | C2 | 118.7° | 109.4° |
| N1 | C1 | H1 | 107.1° | 109.5° |
| N1 | C1 | H2 | 107.1° | 109.4° |
| C3 | C4 | C5 | 119.6° | 119.9° |
| C3 | C4 | H3 | 120.2° | 120.1° |
| C22 | C16 | C17 | 120.3° | 120.0° |
| C16 | C22 | C21 | 119.1° | 120.1° |
| C16 | C22 | H20 | 120.5° | 119.9° |
| C16 | C17 | C18 | 120.2° | 120.0° |
| C16 | C17 | H14 | 119.9° | 120.0° |
| C13 | C5 | C4 | 121.1° | 120.0° |
| C13 | C5 | N2 | 120.8° | 120.0° |
| C5 | C13 | H11 | 120.7° | 120.0° |
| C22 | C21 | C20 | 121.0° | 120.0° |
| C22 | C21 | H19 | 119.5° | 120.0° |
| C21 | C22 | H20 | 120.4° | 120.0° |
| O3 | C2 | C1 | 118.0° | 120.0° |
| O3 | C2 | O2 | 126.4° | 120.0° |
| C17 | C18 | C20 | 119.9° | 119.9° |
| C17 | C18 | O6 | 119.6° | 120.1° |
| C18 | C17 | H14 | 119.9° | 120.1° |
| C1 | C2 | O2 | 115.5° | 120.0° |
| C2 | C1 | H1 | 107.2° | 109.5° |
| C2 | C1 | H2 | 107.1° | 109.4° |
| C4 | C5 | N2 | 118.0° | 120.1° |
| C5 | C4 | H3 | 120.2° | 120.1° |
| C21 | C20 | C18 | 119.4° | 119.9° |
| C21 | C20 | H18 | 120.3° | 120.0° |
| C20 | C21 | H19 | 119.5° | 120.0° |
| C5 | N2 | N3 | 119.4° | 125.7° |
| C5 | N2 | C9 | 129.0° | 125.8° |
| C2 | O2 | H21 | 109.5° | 117.0° |
| C20 | C18 | O6 | 120.5° | 120.0° |
| C18 | C20 | H18 | 120.3° | 120.1° |
| C18 | O6 | C19 | 118.0° | 117.0° |
| O6 | C19 | H15 | 109.5° | 109.5° |
| O6 | C19 | H16 | 109.5° | 109.5° |
| O6 | C19 | H17 | 109.5° | 109.5° |
| C10 | C11 | C12 | 60.9° | 60.0° |
| C11 | C10 | C12 | 58.5° | 60.0° |
| C11 | C10 | C9 | 118.8° | 117.5° |
| C11 | C10 | H6 | 116.3° | 117.6° |
| C10 | C11 | H8 | 119.9° | 117.5° |
| C10 | C11 | H7 | 119.9° | 117.5° |
| C11 | C12 | C10 | 60.7° | 60.0° |
| C12 | C11 | H8 | 119.9° | 117.5° |
| C12 | C11 | H7 | 119.9° | 117.5° |
| C11 | C12 | H10 | 119.9° | 117.5° |
| C11 | C12 | H9 | 119.9° | 117.5° |
| N3 | N2 | C9 | 111.1° | 108.5° |
| N2 | N3 | C6 | 104.6° | 108.9° |
| N2 | C9 | C10 | 119.3° | 126.3° |
| N2 | C9 | C7 | 107.5° | 107.4° |
| N3 | C6 | C7 | 112.6° | 108.1° |
| N3 | C6 | H4 | 123.7° | 126.0° |
| C12 | C10 | C9 | 116.8° | 117.5° |
| C12 | C10 | H6 | 116.2° | 117.6° |
| C10 | C12 | H10 | 119.9° | 117.5° |
| C10 | C12 | H9 | 119.9° | 117.5° |
| C10 | C9 | C7 | 132.4° | 126.3° |
| C9 | C10 | H6 | 117.2° | 115.5° |
| C9 | C7 | C6 | 104.1° | 107.1° |
| C9 | C7 | C8 | 128.9° | 126.4° |
| C6 | C7 | C8 | 127.0° | 126.4° |
| C7 | C6 | H4 | 123.7° | 125.9° |
| C7 | C8 | O4 | 113.6° | 120.0° |
| C7 | C8 | O5 | 124.8° | 120.0° |
| O4 | C8 | O5 | 121.3° | 120.0° |
| C8 | O4 | H5 | 109.5° | 117.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H8 | C11 | H7 | 109.4° | 115.6° |
| H10 | C12 | H9 | 109.5° | 115.5° |
| H15 | C19 | H16 | 109.5° | 109.5° |
| H15 | C19 | H17 | 109.5° | 109.5° |
| H16 | C19 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S1 | O7 | N1 | 126.5° | 123.0° |
| O1 | S1 | O7 | C16 | 123.9° | 122.9° |
| O1 | S1 | N1 | C16 | 113.4° | 113.6° |
| O1 | S1 | N1 | C3 | 19.3° | 22.0° |
| O1 | S1 | N1 | C1 | 175.8° | 158.0° |
| O1 | S1 | C16 | C22 | 41.2° | 163.1° |
| O1 | S1 | C16 | C17 | 143.4° | 17.2° |
| O7 | S1 | N1 | C16 | 114.3° | 113.5° |
| O7 | S1 | N1 | C3 | 151.6° | 154.9° |
| O7 | S1 | N1 | C1 | 43.5° | 25.1° |
| O7 | S1 | C16 | C22 | 172.5° | 30.2° |
| O7 | S1 | C16 | C17 | 12.0° | 150.1° |
| C14 | C15 | C3 | H13 | 180.0° | 180.0° |
| C15 | C14 | C13 | H12 | 180.0° | 179.9° |
| C14 | C15 | C3 | N1 | 179.5° | 180.0° |
| C14 | C15 | C3 | C4 | 1.5° | 0.1° |
| C15 | C14 | C13 | C5 | 1.0° | 0.0° |
| C15 | C14 | C13 | H11 | 179.0° | 179.8° |
| C15 | C3 | N1 | S1 | 52.4° | 26.1° |
| C3 | C15 | C14 | C13 | 1.0° | 0.0° |
| C15 | C3 | N1 | C4 | 179.0° | 179.9° |
| C15 | C3 | N1 | C1 | 144.2° | 153.9° |
| C15 | C3 | C4 | C5 | 1.9° | 0.0° |
| C3 | C15 | C14 | H12 | 178.9° | 180.0° |
| C15 | C3 | C4 | H3 | 178.1° | 180.0° |
| S1 | N1 | C3 | C1 | 163.4° | 180.0° |
| S1 | N1 | C3 | C4 | 128.6° | 153.9° |
| N1 | S1 | C16 | C22 | 74.5° | 83.3° |
| N1 | S1 | C16 | C17 | 101.0° | 96.4° |
| S1 | N1 | C1 | C2 | 150.8° | 95.0° |
| S1 | N1 | C1 | H1 | 87.9° | 145.0° |
| S1 | N1 | C1 | H2 | 29.5° | 25.0° |
| C16 | S1 | N1 | C3 | 94.2° | 91.5° |
| C16 | S1 | N1 | C1 | 70.7° | 88.5° |
| S1 | C16 | C22 | C17 | 175.5° | 179.7° |
| S1 | C16 | C22 | C21 | 178.2° | 179.7° |
| S1 | C16 | C17 | C18 | 178.0° | 179.7° |
| S1 | C16 | C17 | H14 | 2.1° | 0.3° |
| S1 | C16 | C22 | H20 | 1.8° | 0.3° |
| C14 | C13 | C5 | H11 | 180.0° | 179.7° |
| C14 | C13 | C5 | C4 | 1.4° | 0.0° |
| C14 | C13 | C5 | N2 | 177.4° | 179.7° |
| C13 | C14 | C15 | H13 | 179.0° | 179.9° |
| C3 | N1 | C1 | C2 | 44.1° | 85.0° |
| N1 | C3 | C4 | C5 | 179.1° | 180.0° |
| C3 | N1 | C1 | H1 | 77.2° | 35.0° |
| C3 | N1 | C1 | H2 | 165.4° | 155.1° |
| N1 | C3 | C15 | H13 | 0.4° | 0.0° |
| N1 | C3 | C4 | H3 | 0.9° | 0.1° |
| C1 | N1 | C3 | C4 | 34.8° | 26.1° |
| N1 | C1 | C2 | O3 | 35.9° | 0.1° |
| N1 | C1 | C2 | H1 | 121.3° | 120.0° |
| N1 | C1 | C2 | H2 | 121.3° | 119.9° |
| N1 | C1 | C2 | O2 | 145.7° | 180.0° |
| N1 | C1 | H1 | H2 | 115.8° | 120.0° |
| C3 | C4 | C5 | C13 | 1.9° | 0.0° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | N2 | 178.0° | 179.7° |
| C4 | C3 | C15 | H13 | 178.5° | 179.9° |
| C16 | C22 | C21 | H20 | 180.0° | 180.0° |
| C22 | C16 | C17 | C18 | 2.6° | 0.0° |
| C16 | C22 | C21 | C20 | 1.2° | 0.1° |
| C22 | C16 | C17 | H14 | 177.5° | 179.9° |
| C16 | C22 | C21 | H19 | 178.8° | 180.0° |
| C17 | C16 | C22 | C21 | 2.7° | 0.0° |
| C16 | C17 | C18 | H14 | 180.0° | 179.9° |
| C16 | C17 | C18 | C20 | 0.9° | 0.0° |
| C16 | C17 | C18 | O6 | 178.9° | 180.0° |
| C17 | C16 | C22 | H20 | 177.3° | 180.0° |
| C13 | C5 | C4 | N2 | 176.1° | 179.7° |
| C13 | C5 | N2 | N3 | 57.9° | 145.0° |
| C13 | C5 | N2 | C9 | 131.6° | 35.5° |
| C5 | C13 | C14 | H12 | 179.0° | 179.9° |
| C13 | C5 | C4 | H3 | 178.2° | 180.0° |
| C22 | C21 | C20 | H19 | 180.0° | 179.9° |
| C22 | C21 | C20 | C18 | 0.4° | 0.1° |
| C22 | C21 | C20 | H18 | 179.7° | 180.0° |
| O3 | C2 | C1 | O2 | 178.4° | 179.9° |
| O3 | C2 | C1 | H1 | 157.2° | 119.9° |
| O3 | C2 | C1 | H2 | 85.4° | 120.0° |
| O3 | C2 | O2 | H21 | 0.0° | 0.0° |
| C17 | C18 | C20 | C21 | 0.5° | 0.1° |
| C17 | C18 | C20 | O6 | 179.9° | 180.0° |
| C17 | C18 | O6 | C19 | 164.7° | 180.0° |
| C17 | C18 | C20 | H18 | 179.5° | 180.0° |
| C2 | C1 | H1 | H2 | 115.8° | 120.0° |
| C1 | C2 | O2 | H21 | 178.3° | 180.0° |
| C4 | C5 | N2 | N3 | 118.2° | 35.2° |
| C4 | C5 | N2 | C9 | 52.3° | 144.3° |
| C4 | C5 | C13 | H11 | 178.6° | 179.8° |
| C21 | C20 | C18 | H18 | 180.0° | 179.9° |
| C21 | C20 | C18 | O6 | 179.6° | 179.9° |
| C20 | C21 | C22 | H20 | 178.8° | 179.9° |
| C5 | N2 | N3 | C9 | 172.1° | 179.6° |
| C5 | N2 | N3 | C6 | 175.7° | 180.0° |
| C5 | N2 | C9 | C10 | 13.4° | 0.2° |
| C5 | N2 | C9 | C7 | 175.1° | 179.8° |
| N2 | C5 | C13 | H11 | 2.6° | 0.0° |
| N2 | C5 | C4 | H3 | 2.0° | 0.2° |
| O2 | C2 | C1 | H1 | 24.4° | 60.0° |
| O2 | C2 | C1 | H2 | 93.0° | 60.1° |
| C20 | C18 | O6 | C19 | 15.4° | 0.0° |
| C20 | C18 | C17 | H14 | 179.1° | 180.0° |
| C18 | C20 | C21 | H19 | 179.6° | 180.0° |
| O6 | C18 | C17 | H14 | 1.0° | 0.0° |
| C18 | O6 | C19 | H15 | 180.0° | 180.0° |
| C18 | O6 | C19 | H16 | 60.0° | 60.0° |
| C18 | O6 | C19 | H17 | 60.0° | 60.0° |
| O6 | C18 | C20 | H18 | 0.4° | 0.0° |
| O6 | C19 | H15 | H16 | 120.0° | 120.1° |
| O6 | C19 | H15 | H17 | 120.0° | 120.0° |
| O6 | C19 | H16 | H17 | 120.0° | 120.0° |
| C10 | C11 | C12 | H8 | 109.7° | 107.5° |
| C10 | C11 | C12 | H7 | 109.7° | 107.5° |
| C11 | C10 | C9 | N2 | 45.5° | 45.4° |
| C11 | C10 | C12 | C9 | 108.8° | 107.5° |
| C11 | C10 | C12 | H6 | 106.1° | 107.5° |
| C11 | C10 | C9 | H6 | 148.2° | 145.7° |
| C11 | C10 | C9 | C7 | 123.5° | 134.7° |
| C10 | C11 | H8 | H7 | 144.3° | 145.7° |
| C10 | C11 | C12 | H10 | 109.7° | 107.4° |
| C10 | C11 | C12 | H9 | 109.7° | 107.5° |
| C12 | C11 | H8 | H7 | 144.3° | 145.6° |
| C11 | C12 | H10 | H9 | 144.4° | 145.7° |
| N3 | N2 | C9 | C10 | 175.4° | 179.8° |
| N3 | N2 | C9 | C7 | 3.9° | 0.2° |
| N2 | N3 | C6 | C7 | 1.9° | 0.4° |
| N2 | N3 | C6 | H4 | 178.1° | 179.9° |
| C9 | N2 | N3 | C6 | 3.6° | 0.4° |
| N2 | C9 | C10 | C12 | 112.5° | 114.0° |
| N2 | C9 | C10 | C7 | 169.0° | 179.9° |
| N2 | C9 | C7 | C6 | 2.6° | 0.0° |
| N2 | C9 | C7 | C8 | 178.0° | 180.0° |
| N2 | C9 | C10 | H6 | 102.7° | 100.3° |
| N3 | C6 | C7 | C9 | 0.4° | 0.2° |
| N3 | C6 | C7 | H4 | 180.0° | 179.7° |
| N3 | C6 | C7 | C8 | 179.8° | 179.8° |
| C12 | C10 | C9 | H6 | 144.8° | 145.7° |
| C12 | C10 | C9 | C7 | 56.6° | 66.1° |
| C10 | C12 | H10 | H9 | 144.4° | 145.7° |
| C10 | C9 | C7 | C6 | 172.5° | 179.9° |
| C10 | C9 | C7 | C8 | 8.0° | 0.0° |
| C9 | C10 | C11 | H8 | 4.2° | 0.0° |
| C9 | C10 | C11 | H7 | 144.8° | 145.1° |
| C9 | C10 | C12 | H10 | 0.9° | 145.0° |
| C9 | C10 | C12 | H9 | 141.6° | 0.0° |
| C9 | C7 | C6 | C8 | 179.5° | 180.0° |
| C9 | C7 | C8 | O4 | 33.0° | 176.6° |
| C9 | C7 | C8 | O5 | 152.5° | 3.4° |
| C7 | C9 | C10 | H6 | 88.2° | 79.6° |
| C9 | C7 | C6 | H4 | 179.6° | 179.9° |
| C6 | C7 | C8 | O4 | 146.3° | 3.4° |
| C6 | C7 | C8 | O5 | 28.2° | 176.6° |
| C7 | C8 | O4 | O5 | 174.7° | 180.0° |
| C8 | C7 | C6 | H4 | 0.2° | 0.1° |
| C7 | C8 | O4 | H5 | 174.7° | 180.0° |
| O5 | C8 | O4 | H5 | 0.0° | 0.0° |
| H6 | C10 | C11 | H8 | 144.3° | 145.0° |
| H6 | C10 | C11 | H7 | 3.7° | 0.1° |
| H6 | C10 | C12 | H10 | 144.3° | 0.0° |
| H6 | C10 | C12 | H9 | 3.6° | 144.9° |
| H8 | C11 | C12 | H10 | 0.1° | 145.0° |
| H8 | C11 | C12 | H9 | 140.6° | 0.0° |
| H7 | C11 | C12 | H10 | 140.6° | 0.0° |
| H7 | C11 | C12 | H9 | 0.1° | 145.0° |
| H11 | C13 | C14 | H12 | 1.0° | 0.3° |
| H12 | C14 | C15 | H13 | 1.0° | 0.0° |
| H15 | C19 | H16 | H17 | 120.0° | 119.9° |
| H18 | C20 | C21 | H19 | 0.4° | 0.1° |
| H19 | C21 | C22 | H20 | 1.2° | 0.0° |
