QH5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | S1 | doub | 1.42Å | 1.43Å | |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| O2 | S1 | doub | 1.42Å | 1.44Å | |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| S1 | N1 | sing | 1.66Å | 1.64Å | |
| S1 | C1 | sing | 1.76Å | 1.76Å | |
| N1 | C7 | sing | 1.40Å | 1.43Å | |
| C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | N2 | sing | 1.40Å | 1.42Å | |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| N2 | N7 | sing | 1.40Å | 1.37Å | Aromatic |
| N2 | C10 | sing | 1.35Å | 1.35Å | Aromatic |
| N7 | C16 | doub | 1.31Å | 1.32Å | Aromatic |
| C13 | C11 | sing | 1.53Å | 1.50Å | |
| C13 | C12 | sing | 1.53Å | 1.47Å | |
| C10 | C11 | sing | 1.51Å | 1.46Å | |
| C10 | C14 | doub | 1.36Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.50Å | |
| C16 | C14 | sing | 1.41Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.49Å | 1.44Å | |
| C15 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C15 | N6 | sing | 1.34Å | 1.34Å | Aromatic |
| N3 | N4 | sing | 1.29Å | 1.32Å | Aromatic |
| N6 | N5 | doub | 1.29Å | 1.33Å | Aromatic |
| N4 | N5 | sing | 1.29Å | 1.31Å | Aromatic |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S1 | O2 | 119.2° | 123.2° |
| O1 | S1 | N1 | 108.3° | 106.4° |
| O1 | S1 | C1 | 106.8° | 106.4° |
| C18 | C19 | C7 | 119.9° | 120.0° |
| C19 | C18 | C17 | 120.8° | 120.2° |
| C19 | C18 | H16 | 119.6° | 119.9° |
| C18 | C19 | H17 | 120.1° | 120.0° |
| C19 | C7 | N1 | 122.9° | 120.1° |
| C19 | C7 | C8 | 120.0° | 119.9° |
| C7 | C19 | H17 | 120.0° | 120.0° |
| O2 | S1 | N1 | 106.1° | 106.4° |
| O2 | S1 | C1 | 107.9° | 106.4° |
| C18 | C17 | C9 | 118.5° | 120.1° |
| C18 | C17 | H15 | 120.8° | 120.0° |
| C17 | C18 | H16 | 119.5° | 119.9° |
| N1 | S1 | C1 | 108.2° | 107.2° |
| S1 | N1 | C7 | 128.7° | 120.0° |
| S1 | N1 | H6 | 104.5° | 120.0° |
| S1 | C1 | C2 | 119.7° | 120.0° |
| S1 | C1 | C6 | 119.7° | 119.9° |
| N1 | C7 | C8 | 117.0° | 120.0° |
| C7 | N1 | H6 | 104.5° | 120.0° |
| C7 | C8 | C9 | 119.2° | 119.8° |
| C7 | C8 | H7 | 120.4° | 120.1° |
| C17 | C9 | C8 | 121.5° | 120.0° |
| C17 | C9 | N2 | 121.4° | 120.0° |
| C9 | C17 | H15 | 120.8° | 120.0° |
| C2 | C1 | C6 | 120.6° | 120.0° |
| C1 | C2 | C3 | 119.2° | 120.0° |
| C1 | C2 | H1 | 120.4° | 119.9° |
| C1 | C6 | C5 | 119.2° | 120.0° |
| C1 | C6 | H5 | 120.4° | 120.0° |
| C2 | C3 | C4 | 120.6° | 120.0° |
| C3 | C2 | H1 | 120.4° | 120.1° |
| C2 | C3 | H2 | 119.7° | 120.0° |
| C6 | C5 | C4 | 120.5° | 120.0° |
| C6 | C5 | H4 | 119.7° | 120.0° |
| C5 | C6 | H5 | 120.4° | 120.0° |
| C8 | C9 | N2 | 116.9° | 120.0° |
| C9 | C8 | H7 | 120.4° | 120.1° |
| C9 | N2 | N7 | 119.0° | 125.9° |
| C9 | N2 | C10 | 130.4° | 126.0° |
| C3 | C4 | C5 | 119.9° | 120.0° |
| C4 | C3 | H2 | 119.7° | 120.0° |
| C3 | C4 | H3 | 120.0° | 120.0° |
| C5 | C4 | H3 | 120.1° | 120.0° |
| C4 | C5 | H4 | 119.7° | 120.0° |
| N7 | N2 | C10 | 110.2° | 108.1° |
| N2 | N7 | C16 | 106.5° | 108.5° |
| N2 | C10 | C11 | 124.0° | 126.2° |
| N2 | C10 | C14 | 106.8° | 107.6° |
| N7 | C16 | C14 | 110.9° | 108.1° |
| N7 | C16 | H14 | 124.6° | 125.9° |
| C11 | C13 | C12 | 60.7° | 60.0° |
| C13 | C11 | C10 | 118.6° | 117.5° |
| C13 | C11 | C12 | 58.9° | 60.0° |
| C13 | C11 | H8 | 116.2° | 117.5° |
| C11 | C13 | H11 | 119.9° | 117.5° |
| C11 | C13 | H12 | 119.9° | 117.6° |
| C13 | C12 | C11 | 60.4° | 60.0° |
| C13 | C12 | H9 | 119.9° | 117.5° |
| C13 | C12 | H10 | 119.9° | 117.5° |
| C12 | C13 | H11 | 119.9° | 117.5° |
| C12 | C13 | H12 | 119.9° | 117.5° |
| C11 | C10 | C14 | 128.8° | 126.2° |
| C10 | C11 | C12 | 117.6° | 117.5° |
| C10 | C11 | H8 | 116.9° | 115.6° |
| C10 | C14 | C16 | 105.5° | 107.6° |
| C10 | C14 | C15 | 127.9° | 126.2° |
| C12 | C11 | H8 | 116.1° | 117.4° |
| C11 | C12 | H9 | 119.9° | 117.5° |
| C11 | C12 | H10 | 119.9° | 117.5° |
| C16 | C14 | C15 | 126.5° | 126.2° |
| C14 | C16 | H14 | 124.5° | 126.0° |
| C14 | C15 | N3 | 124.2° | 126.7° |
| C14 | C15 | N6 | 125.5° | 126.6° |
| N3 | C15 | N6 | 110.1° | 106.7° |
| C15 | N3 | N4 | 103.9° | 107.8° |
| C15 | N6 | N5 | 106.8° | 107.3° |
| N3 | N4 | N5 | 112.2° | 109.3° |
| N3 | N4 | H13 | 123.9° | 125.3° |
| N6 | N5 | N4 | 106.8° | 108.9° |
| N5 | N4 | H13 | 123.9° | 125.4° |
| H9 | C12 | H10 | 109.5° | 115.6° |
| H11 | C13 | H12 | 109.4° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S1 | O2 | N1 | 122.4° | 123.0° |
| O1 | S1 | O2 | C1 | 121.8° | 123.0° |
| O1 | S1 | N1 | C1 | 115.4° | 113.6° |
| O1 | S1 | N1 | C7 | 30.3° | 48.5° |
| O1 | S1 | C1 | C2 | 46.1° | 156.5° |
| O1 | S1 | C1 | C6 | 132.2° | 23.2° |
| O1 | S1 | N1 | H6 | 152.8° | 131.5° |
| C18 | C19 | C7 | H17 | 180.0° | 179.9° |
| C19 | C18 | C17 | H16 | 180.0° | 180.0° |
| C18 | C19 | C7 | N1 | 178.4° | 180.0° |
| C18 | C19 | C7 | C8 | 1.2° | 0.1° |
| C19 | C18 | C17 | C9 | 0.6° | 0.0° |
| C19 | C18 | C17 | H15 | 179.4° | 179.8° |
| C7 | C19 | C18 | C17 | 0.2° | 0.0° |
| C19 | C7 | N1 | S1 | 61.1° | 45.0° |
| C19 | C7 | N1 | C8 | 177.2° | 180.0° |
| C19 | C7 | C8 | C9 | 2.5° | 0.0° |
| C7 | C19 | C18 | H16 | 179.8° | 180.0° |
| C19 | C7 | C8 | H7 | 177.5° | 180.0° |
| C19 | C7 | N1 | H6 | 176.4° | 135.0° |
| O2 | S1 | N1 | C1 | 115.5° | 113.5° |
| O2 | S1 | N1 | C7 | 159.4° | 178.6° |
| O2 | S1 | C1 | C2 | 175.3° | 23.5° |
| O2 | S1 | C1 | C6 | 2.9° | 156.2° |
| O2 | S1 | N1 | H6 | 78.1° | 1.5° |
| C18 | C17 | C9 | H15 | 180.0° | 179.7° |
| C18 | C17 | C9 | C8 | 2.0° | 0.0° |
| C18 | C17 | C9 | N2 | 176.9° | 179.7° |
| C17 | C18 | C19 | H17 | 179.8° | 180.0° |
| S1 | N1 | C7 | H6 | 122.5° | 180.0° |
| S1 | N1 | C7 | C8 | 121.7° | 135.1° |
| N1 | S1 | C1 | C2 | 70.3° | 90.0° |
| N1 | S1 | C1 | C6 | 111.5° | 90.3° |
| C1 | S1 | N1 | C7 | 85.1° | 65.1° |
| S1 | C1 | C2 | C6 | 178.2° | 179.7° |
| S1 | C1 | C2 | C3 | 179.8° | 179.7° |
| S1 | C1 | C6 | C5 | 179.6° | 179.7° |
| S1 | C1 | C2 | H1 | 0.2° | 0.3° |
| S1 | C1 | C6 | H5 | 0.3° | 0.3° |
| C1 | S1 | N1 | H6 | 37.4° | 115.0° |
| N1 | C7 | C8 | C9 | 179.9° | 180.0° |
| N1 | C7 | C19 | H17 | 1.6° | 0.1° |
| N1 | C7 | C8 | H7 | 0.1° | 0.0° |
| C7 | C8 | C9 | C17 | 3.0° | 0.0° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | N2 | 178.1° | 179.7° |
| C8 | C7 | C19 | H17 | 178.8° | 180.0° |
| C8 | C7 | N1 | H6 | 0.8° | 45.0° |
| C17 | C9 | C8 | N2 | 175.1° | 179.7° |
| C17 | C9 | N2 | N7 | 48.4° | 145.0° |
| C17 | C9 | N2 | C10 | 139.4° | 35.5° |
| C9 | C17 | C18 | H16 | 179.4° | 180.0° |
| C17 | C9 | C8 | H7 | 177.0° | 180.0° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 1.4° | 0.0° |
| C1 | C2 | C3 | C4 | 0.8° | 0.0° |
| C1 | C2 | C3 | H2 | 179.2° | 180.0° |
| C2 | C1 | C6 | H5 | 178.5° | 179.9° |
| C6 | C1 | C2 | C3 | 1.6° | 0.0° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.4° | 0.0° |
| C6 | C1 | C2 | H1 | 178.4° | 179.9° |
| C1 | C6 | C5 | H4 | 179.6° | 180.0° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C2 | C3 | C4 | H3 | 179.8° | 180.0° |
| C6 | C5 | C4 | C3 | 0.5° | 0.0° |
| C6 | C5 | C4 | H4 | 180.0° | 179.9° |
| C6 | C5 | C4 | H3 | 179.6° | 179.9° |
| C8 | C9 | N2 | N7 | 126.7° | 35.2° |
| C8 | C9 | N2 | C10 | 45.5° | 144.2° |
| C8 | C9 | C17 | H15 | 178.0° | 179.7° |
| C9 | N2 | N7 | C10 | 173.7° | 179.5° |
| C9 | N2 | N7 | C16 | 175.1° | 179.9° |
| C9 | N2 | C10 | C11 | 11.0° | 0.4° |
| C9 | N2 | C10 | C14 | 175.6° | 180.0° |
| N2 | C9 | C17 | H15 | 3.1° | 0.0° |
| N2 | C9 | C8 | H7 | 1.9° | 0.3° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | H1 | 179.2° | 180.0° |
| C3 | C4 | C5 | H4 | 179.6° | 180.0° |
| C5 | C4 | C3 | H2 | 179.8° | 180.0° |
| C4 | C5 | C6 | H5 | 179.6° | 179.9° |
| N7 | N2 | C10 | C11 | 176.3° | 179.9° |
| N7 | N2 | C10 | C14 | 2.9° | 0.4° |
| N2 | N7 | C16 | C14 | 0.7° | 0.2° |
| N2 | N7 | C16 | H14 | 179.3° | 179.7° |
| C10 | N2 | N7 | C16 | 1.4° | 0.4° |
| N2 | C10 | C11 | C13 | 55.0° | 48.8° |
| N2 | C10 | C11 | C14 | 171.8° | 179.6° |
| N2 | C10 | C11 | C12 | 122.7° | 117.4° |
| N2 | C10 | C14 | C16 | 3.2° | 0.3° |
| N2 | C10 | C14 | C15 | 179.1° | 179.7° |
| N2 | C10 | C11 | H8 | 92.0° | 97.0° |
| N7 | C16 | C14 | C10 | 2.4° | 0.1° |
| N7 | C16 | C14 | H14 | 180.0° | 179.9° |
| N7 | C16 | C14 | C15 | 178.4° | 180.0° |
| C11 | C13 | C12 | H11 | 109.7° | 107.5° |
| C11 | C13 | C12 | H12 | 109.7° | 107.6° |
| C13 | C11 | C10 | C12 | 67.7° | 68.6° |
| C13 | C11 | C10 | H8 | 147.0° | 145.8° |
| C13 | C11 | C10 | C14 | 116.8° | 131.7° |
| C13 | C11 | C12 | H8 | 106.1° | 107.5° |
| C11 | C13 | C12 | H9 | 109.6° | 107.5° |
| C11 | C13 | C12 | H10 | 109.6° | 107.5° |
| C11 | C13 | H11 | H12 | 144.3° | 145.7° |
| C13 | C12 | H9 | H10 | 144.5° | 145.7° |
| C12 | C13 | H11 | H12 | 144.3° | 145.6° |
| C10 | C11 | C12 | H8 | 145.5° | 145.0° |
| C11 | C10 | C14 | C16 | 176.1° | 180.0° |
| C11 | C10 | C14 | C15 | 8.0° | 0.1° |
| C10 | C11 | C12 | H9 | 1.2° | 145.0° |
| C10 | C11 | C12 | H10 | 142.1° | 0.0° |
| C10 | C11 | C13 | H11 | 2.9° | 0.1° |
| C10 | C11 | C13 | H12 | 143.6° | 145.1° |
| C14 | C10 | C11 | C12 | 49.1° | 63.0° |
| C10 | C14 | C16 | C15 | 176.0° | 180.0° |
| C10 | C14 | C15 | N3 | 28.0° | 174.6° |
| C10 | C14 | C15 | N6 | 156.4° | 5.1° |
| C14 | C10 | C11 | H8 | 96.1° | 82.6° |
| C10 | C14 | C16 | H14 | 177.5° | 180.0° |
| C11 | C12 | H9 | H10 | 144.5° | 145.7° |
| C16 | C14 | C15 | N3 | 147.1° | 5.3° |
| C16 | C14 | C15 | N6 | 28.6° | 174.9° |
| C14 | C15 | N3 | N6 | 176.2° | 179.8° |
| C14 | C15 | N3 | N4 | 178.6° | 179.9° |
| C14 | C15 | N6 | N5 | 179.1° | 179.9° |
| C15 | C14 | C16 | H14 | 1.6° | 0.0° |
| N3 | C15 | N6 | N5 | 2.9° | 0.3° |
| C15 | N3 | N4 | N5 | 1.0° | 0.0° |
| C15 | N3 | N4 | H13 | 179.0° | 180.0° |
| N6 | C15 | N3 | N4 | 2.4° | 0.2° |
| C15 | N6 | N5 | N4 | 2.2° | 0.3° |
| N3 | N4 | N5 | N6 | 0.8° | 0.2° |
| N3 | N4 | N5 | H13 | 180.0° | 180.0° |
| N6 | N5 | N4 | H13 | 179.2° | 179.8° |
| H8 | C11 | C12 | H9 | 144.3° | 0.0° |
| H8 | C11 | C12 | H10 | 3.4° | 145.0° |
| H8 | C11 | C13 | H11 | 144.3° | 145.0° |
| H8 | C11 | C13 | H12 | 3.7° | 0.0° |
| H9 | C12 | C13 | H11 | 0.1° | 145.0° |
| H9 | C12 | C13 | H12 | 140.8° | 0.1° |
| H10 | C12 | C13 | H11 | 140.7° | 0.0° |
| H10 | C12 | C13 | H12 | 0.1° | 145.0° |
| H15 | C17 | C18 | H16 | 0.6° | 0.3° |
| H16 | C18 | C19 | H17 | 0.2° | 0.0° |
| H1 | C2 | C3 | H2 | 0.8° | 0.1° |
| H2 | C3 | C4 | H3 | 0.2° | 0.0° |
| H3 | C4 | C5 | H4 | 0.4° | 0.0° |
| H4 | C5 | C6 | H5 | 0.4° | 0.0° |
