QJ5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C8 | doub | 1.21Å | 1.21Å | |
| O2 | C8 | sing | 1.35Å | 1.21Å | |
| C8 | C7 | sing | 1.47Å | 1.44Å | |
| C7 | C6 | sing | 1.41Å | 1.38Å | Aromatic |
| C7 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| C6 | N3 | doub | 1.30Å | 1.32Å | Aromatic |
| C11 | C10 | sing | 1.53Å | 1.50Å | |
| C11 | C12 | sing | 1.53Å | 1.47Å | |
| C10 | C9 | sing | 1.51Å | 1.46Å | |
| C10 | C12 | sing | 1.53Å | 1.50Å | |
| C9 | N2 | sing | 1.35Å | 1.36Å | Aromatic |
| C19 | C18 | sing | 1.53Å | 1.50Å | |
| C18 | C17 | sing | 1.51Å | 1.51Å | |
| N3 | N2 | sing | 1.40Å | 1.37Å | Aromatic |
| N2 | C5 | sing | 1.40Å | 1.42Å | |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | S1 | sing | 1.76Å | 1.76Å | |
| C1 | N1 | sing | 1.40Å | 1.42Å | |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| N1 | S1 | sing | 1.66Å | 1.63Å | |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| S1 | O1 | doub | 1.42Å | 1.43Å | |
| S1 | O4 | doub | 1.42Å | 1.43Å | |
| 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 | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| O2 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C8 | O2 | 121.4° | 120.0° |
| O3 | C8 | C7 | 119.4° | 120.0° |
| O2 | C8 | C7 | 119.2° | 119.9° |
| C8 | O2 | H23 | 109.5° | 117.0° |
| C8 | C7 | C6 | 128.4° | 126.4° |
| C8 | C7 | C9 | 125.8° | 126.4° |
| C6 | C7 | C9 | 105.8° | 107.2° |
| C7 | C6 | N3 | 111.3° | 108.0° |
| C7 | C6 | H5 | 124.3° | 126.0° |
| C7 | C9 | C10 | 129.3° | 126.3° |
| C7 | C9 | N2 | 106.3° | 107.3° |
| C20 | C19 | C18 | 112.9° | 109.5° |
| C20 | C19 | H17 | 108.6° | 109.5° |
| C20 | C19 | H16 | 108.6° | 109.4° |
| C19 | C20 | H20 | 109.5° | 109.5° |
| C19 | C20 | H19 | 109.5° | 109.5° |
| C19 | C20 | H18 | 109.5° | 109.4° |
| C6 | N3 | N2 | 106.0° | 109.0° |
| N3 | C6 | H5 | 124.4° | 126.0° |
| C10 | C11 | C12 | 60.5° | 60.0° |
| C11 | C10 | C9 | 118.7° | 117.5° |
| C11 | C10 | C12 | 58.8° | 60.0° |
| C11 | C10 | H6 | 115.7° | 117.5° |
| C10 | C11 | H8 | 119.9° | 117.5° |
| C10 | C11 | H7 | 119.9° | 117.4° |
| 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° |
| C9 | C10 | C12 | 119.3° | 117.5° |
| C10 | C9 | N2 | 124.4° | 126.4° |
| C9 | C10 | H6 | 116.4° | 115.6° |
| C12 | C10 | H6 | 115.7° | 117.5° |
| C10 | C12 | H10 | 119.9° | 117.5° |
| C10 | C12 | H9 | 119.9° | 117.5° |
| C9 | N2 | N3 | 110.6° | 108.5° |
| C9 | N2 | C5 | 129.8° | 125.7° |
| C19 | C18 | C17 | 116.3° | 109.4° |
| C19 | C18 | H15 | 107.7° | 109.5° |
| C19 | C18 | H14 | 107.8° | 109.4° |
| C18 | C19 | H17 | 108.6° | 109.5° |
| C18 | C19 | H16 | 108.6° | 109.5° |
| C18 | C17 | C16 | 120.4° | 120.0° |
| C18 | C17 | C21 | 121.5° | 120.1° |
| C17 | C18 | H15 | 107.7° | 109.5° |
| C17 | C18 | H14 | 107.7° | 109.5° |
| N3 | N2 | C5 | 119.6° | 125.8° |
| N2 | C5 | C13 | 118.6° | 120.1° |
| N2 | C5 | C4 | 120.0° | 120.0° |
| C16 | C17 | C21 | 118.1° | 120.0° |
| C17 | C16 | C15 | 121.5° | 120.0° |
| C17 | C16 | H13 | 119.2° | 120.0° |
| C17 | C21 | C22 | 121.3° | 120.1° |
| C17 | C21 | H21 | 119.3° | 119.9° |
| C16 | C15 | C14 | 119.3° | 120.0° |
| C16 | C15 | H12 | 120.3° | 120.0° |
| C15 | C16 | H13 | 119.3° | 120.0° |
| C21 | C22 | C14 | 119.3° | 120.0° |
| C22 | C21 | H21 | 119.3° | 120.0° |
| C21 | C22 | H22 | 120.3° | 120.0° |
| C13 | C5 | C4 | 121.3° | 119.9° |
| C5 | C13 | C1 | 119.0° | 119.9° |
| C5 | C13 | H11 | 120.5° | 120.1° |
| C5 | C4 | C3 | 118.9° | 120.1° |
| C5 | C4 | H4 | 120.5° | 119.9° |
| C13 | C1 | N1 | 118.4° | 120.1° |
| C13 | C1 | C2 | 120.4° | 119.9° |
| C1 | C13 | H11 | 120.6° | 120.0° |
| C15 | C14 | C22 | 120.4° | 120.0° |
| C15 | C14 | S1 | 119.6° | 120.0° |
| C14 | C15 | H12 | 120.3° | 120.0° |
| C22 | C14 | S1 | 120.0° | 120.0° |
| C14 | C22 | H22 | 120.3° | 120.0° |
| C4 | C3 | C2 | 120.7° | 120.1° |
| C4 | C3 | H3 | 119.6° | 120.0° |
| C3 | C4 | H4 | 120.6° | 120.0° |
| C14 | S1 | N1 | 105.9° | 107.2° |
| C14 | S1 | O1 | 108.1° | 106.4° |
| C14 | S1 | O4 | 108.1° | 106.4° |
| N1 | C1 | C2 | 121.2° | 120.0° |
| C1 | N1 | S1 | 125.9° | 120.0° |
| C1 | N1 | H1 | 105.2° | 120.0° |
| C1 | C2 | C3 | 119.7° | 120.1° |
| C1 | C2 | H2 | 120.1° | 120.0° |
| N1 | S1 | O1 | 107.7° | 106.4° |
| N1 | S1 | O4 | 106.9° | 106.4° |
| S1 | N1 | H1 | 105.2° | 120.0° |
| C3 | C2 | H2 | 120.2° | 120.0° |
| C2 | C3 | H3 | 119.7° | 119.9° |
| O1 | S1 | O4 | 119.4° | 123.2° |
| H8 | C11 | H7 | 109.5° | 115.6° |
| H10 | C12 | H9 | 109.5° | 115.5° |
| H15 | C18 | H14 | 109.5° | 109.5° |
| H17 | C19 | H16 | 109.4° | 109.5° |
| H20 | C20 | H19 | 109.5° | 109.5° |
| H20 | C20 | H18 | 109.4° | 109.5° |
| H19 | C20 | H18 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C8 | O2 | C7 | 179.8° | 179.9° |
| O3 | C8 | C7 | C6 | 9.7° | 174.3° |
| O3 | C8 | C7 | C9 | 169.5° | 5.7° |
| O3 | C8 | O2 | H23 | 0.0° | 0.1° |
| O2 | C8 | C7 | C6 | 170.0° | 5.6° |
| O2 | C8 | C7 | C9 | 10.7° | 174.4° |
| C8 | C7 | C6 | C9 | 179.4° | 180.0° |
| C8 | C7 | C6 | N3 | 179.5° | 180.0° |
| C8 | C7 | C9 | C10 | 0.3° | 0.0° |
| C8 | C7 | C9 | N2 | 180.0° | 180.0° |
| C8 | C7 | C6 | H5 | 0.5° | 0.2° |
| C7 | C8 | O2 | H23 | 179.7° | 180.0° |
| C7 | C6 | N3 | H5 | 180.0° | 179.8° |
| C6 | C7 | C9 | C10 | 179.1° | 180.0° |
| C6 | C7 | C9 | N2 | 0.6° | 0.0° |
| C7 | C6 | N3 | N2 | 0.4° | 0.0° |
| C9 | C7 | C6 | N3 | 0.1° | 0.0° |
| C7 | C9 | C10 | C11 | 68.3° | 49.8° |
| C7 | C9 | C10 | N2 | 179.6° | 180.0° |
| C7 | C9 | C10 | C12 | 136.5° | 118.5° |
| C7 | C9 | N2 | N3 | 0.8° | 0.0° |
| C7 | C9 | N2 | C5 | 179.6° | 180.0° |
| C7 | C9 | C10 | H6 | 77.0° | 95.9° |
| C9 | C7 | C6 | H5 | 179.9° | 179.7° |
| C20 | C19 | C18 | H17 | 120.5° | 120.0° |
| C20 | C19 | C18 | H16 | 120.5° | 119.9° |
| C20 | C19 | C18 | C17 | 172.8° | 180.0° |
| C20 | C19 | C18 | H15 | 51.8° | 60.0° |
| C20 | C19 | C18 | H14 | 66.2° | 60.0° |
| C20 | C19 | H17 | H16 | 118.4° | 119.9° |
| C19 | C20 | H20 | H19 | 120.0° | 120.0° |
| C19 | C20 | H20 | H18 | 120.0° | 119.9° |
| C19 | C20 | H19 | H18 | 120.0° | 119.9° |
| C6 | N3 | N2 | C9 | 0.8° | 0.0° |
| C6 | N3 | N2 | C5 | 179.6° | 180.0° |
| C10 | C11 | C12 | H8 | 109.6° | 107.5° |
| C10 | C11 | C12 | H7 | 109.6° | 107.4° |
| C11 | C10 | C9 | C12 | 68.2° | 68.7° |
| C11 | C10 | C9 | H6 | 145.3° | 145.7° |
| C11 | C10 | C12 | H6 | 105.7° | 107.5° |
| C11 | C10 | C9 | N2 | 111.3° | 130.2° |
| C10 | C11 | H8 | H7 | 144.5° | 145.7° |
| C10 | C11 | C12 | H10 | 109.6° | 107.5° |
| C10 | C11 | C12 | H9 | 109.6° | 107.6° |
| C12 | C11 | H8 | H7 | 144.4° | 145.7° |
| C11 | C12 | H10 | H9 | 144.4° | 145.6° |
| C9 | C10 | C12 | H6 | 146.7° | 145.0° |
| C10 | C9 | N2 | N3 | 178.8° | 180.0° |
| C10 | C9 | N2 | C5 | 0.8° | 0.0° |
| C9 | C10 | C11 | H8 | 141.7° | 145.0° |
| C9 | C10 | C11 | H7 | 0.9° | 0.1° |
| C9 | C10 | C12 | H10 | 142.7° | 0.0° |
| C9 | C10 | C12 | H9 | 2.0° | 145.0° |
| C12 | C10 | C9 | N2 | 43.1° | 61.6° |
| C10 | C12 | H10 | H9 | 144.3° | 145.7° |
| C9 | N2 | N3 | C5 | 179.6° | 180.0° |
| C9 | N2 | C5 | C13 | 64.6° | 138.1° |
| C9 | N2 | C5 | C4 | 117.2° | 41.9° |
| N2 | C9 | C10 | H6 | 103.4° | 84.1° |
| C19 | C18 | C17 | H15 | 121.0° | 120.0° |
| C19 | C18 | C17 | H14 | 121.0° | 120.0° |
| C19 | C18 | C17 | C16 | 160.6° | 90.0° |
| C19 | C18 | C17 | C21 | 18.9° | 90.0° |
| C19 | C18 | H15 | H14 | 116.9° | 120.0° |
| C18 | C19 | H17 | H16 | 118.4° | 120.0° |
| C18 | C19 | C20 | H20 | 180.0° | 180.0° |
| C18 | C19 | C20 | H19 | 60.0° | 60.0° |
| C18 | C19 | C20 | H18 | 60.0° | 60.0° |
| C18 | C17 | C16 | C21 | 179.5° | 180.0° |
| C18 | C17 | C16 | C15 | 179.8° | 179.9° |
| C18 | C17 | C21 | C22 | 179.8° | 179.8° |
| C18 | C17 | C16 | H13 | 0.2° | 0.1° |
| C17 | C18 | H15 | H14 | 116.9° | 120.0° |
| C17 | C18 | C19 | H17 | 66.7° | 60.0° |
| C17 | C18 | C19 | H16 | 52.3° | 60.1° |
| C18 | C17 | C21 | H21 | 0.2° | 0.0° |
| N3 | N2 | C5 | C13 | 115.9° | 41.8° |
| N3 | N2 | C5 | C4 | 62.3° | 138.2° |
| N2 | N3 | C6 | H5 | 179.6° | 179.8° |
| N2 | C5 | C13 | C4 | 178.2° | 180.0° |
| N2 | C5 | C13 | C1 | 178.5° | 180.0° |
| N2 | C5 | C4 | C3 | 179.6° | 179.7° |
| N2 | C5 | C13 | H11 | 1.5° | 0.0° |
| N2 | C5 | C4 | H4 | 0.4° | 0.0° |
| C17 | C16 | C15 | H13 | 180.0° | 179.9° |
| C16 | C17 | C21 | C22 | 0.2° | 0.3° |
| C17 | C16 | C15 | C14 | 0.1° | 0.0° |
| C17 | C16 | C15 | H12 | 179.9° | 180.0° |
| C16 | C17 | C18 | H15 | 39.7° | 150.0° |
| C16 | C17 | C18 | H14 | 78.4° | 30.0° |
| C16 | C17 | C21 | H21 | 179.7° | 180.0° |
| C21 | C17 | C16 | C15 | 0.3° | 0.0° |
| C17 | C21 | C22 | H21 | 180.0° | 179.7° |
| C17 | C21 | C22 | C14 | 0.1° | 0.6° |
| C21 | C17 | C16 | H13 | 179.7° | 179.9° |
| C21 | C17 | C18 | H15 | 139.8° | 30.0° |
| C21 | C17 | C18 | H14 | 102.1° | 150.0° |
| C17 | C21 | C22 | H22 | 179.9° | 179.9° |
| C16 | C15 | C14 | H12 | 180.0° | 180.0° |
| C16 | C15 | C14 | C22 | 0.1° | 0.2° |
| C16 | C15 | C14 | S1 | 179.9° | 180.0° |
| C21 | C22 | C14 | C15 | 0.1° | 0.5° |
| C21 | C22 | C14 | H22 | 180.0° | 179.5° |
| C21 | C22 | C14 | S1 | 179.9° | 179.7° |
| C5 | C13 | C1 | H11 | 180.0° | 179.9° |
| C13 | C5 | C4 | C3 | 1.4° | 0.3° |
| C5 | C13 | C1 | N1 | 179.5° | 180.0° |
| C5 | C13 | C1 | C2 | 1.3° | 0.2° |
| C13 | C5 | C4 | H4 | 178.6° | 180.0° |
| C4 | C5 | C13 | C1 | 0.4° | 0.0° |
| C5 | C4 | C3 | H4 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 0.9° | 0.3° |
| C4 | C5 | C13 | H11 | 179.6° | 179.9° |
| C5 | C4 | C3 | H3 | 179.1° | 179.7° |
| C13 | C1 | N1 | C2 | 178.2° | 179.8° |
| C13 | C1 | N1 | S1 | 122.2° | 134.7° |
| C13 | C1 | C2 | C3 | 1.8° | 0.2° |
| C13 | C1 | C2 | H2 | 178.2° | 179.7° |
| C13 | C1 | N1 | H1 | 115.6° | 45.3° |
| C15 | C14 | C22 | S1 | 179.9° | 179.7° |
| C15 | C14 | S1 | N1 | 83.6° | 90.0° |
| C15 | C14 | S1 | O1 | 161.2° | 156.5° |
| C15 | C14 | S1 | O4 | 30.7° | 23.5° |
| C14 | C15 | C16 | H13 | 179.9° | 179.9° |
| C15 | C14 | C22 | H22 | 179.9° | 179.9° |
| C22 | C14 | S1 | N1 | 96.6° | 90.3° |
| C22 | C14 | S1 | O1 | 18.6° | 23.2° |
| C22 | C14 | S1 | O4 | 149.2° | 156.2° |
| C22 | C14 | C15 | H12 | 180.0° | 179.7° |
| C14 | C22 | C21 | H21 | 179.9° | 179.7° |
| C4 | C3 | C2 | C1 | 0.7° | 0.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | H2 | 179.2° | 179.9° |
| C14 | S1 | N1 | C1 | 93.5° | 65.0° |
| C14 | S1 | N1 | O1 | 115.5° | 113.5° |
| C14 | S1 | N1 | O4 | 115.1° | 113.6° |
| C14 | S1 | O1 | O4 | 124.0° | 123.0° |
| S1 | C14 | C15 | H12 | 0.1° | 0.0° |
| S1 | C14 | C22 | H22 | 0.1° | 0.2° |
| C14 | S1 | N1 | H1 | 144.3° | 115.0° |
| C1 | N1 | S1 | H1 | 122.2° | 180.0° |
| N1 | C1 | C2 | C3 | 180.0° | 180.0° |
| C1 | N1 | S1 | O1 | 151.0° | 48.6° |
| C1 | N1 | S1 | O4 | 21.6° | 178.5° |
| N1 | C1 | C13 | H11 | 0.5° | 0.0° |
| N1 | C1 | C2 | H2 | 0.0° | 0.1° |
| C2 | C1 | N1 | S1 | 56.0° | 45.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C2 | C1 | C13 | H11 | 178.7° | 179.7° |
| C1 | C2 | C3 | H3 | 179.2° | 179.9° |
| C2 | C1 | N1 | H1 | 66.2° | 135.0° |
| N1 | S1 | O1 | O4 | 122.0° | 122.9° |
| C2 | C3 | C4 | H4 | 179.1° | 180.0° |
| O1 | S1 | N1 | H1 | 28.8° | 131.4° |
| O4 | S1 | N1 | H1 | 100.6° | 1.5° |
| H6 | C10 | C11 | H8 | 3.8° | 0.0° |
| H6 | C10 | C11 | H7 | 144.6° | 145.1° |
| H6 | C10 | C12 | H10 | 4.0° | 145.0° |
| H6 | C10 | C12 | H9 | 144.7° | 0.0° |
| H8 | C11 | C12 | H10 | 0.0° | 145.0° |
| H8 | C11 | C12 | H9 | 140.7° | 0.1° |
| H7 | C11 | C12 | H10 | 140.7° | 0.1° |
| H7 | C11 | C12 | H9 | 0.0° | 145.0° |
| H12 | C15 | C16 | H13 | 0.1° | 0.1° |
| H15 | C18 | C19 | H17 | 172.4° | 180.0° |
| H15 | C18 | C19 | H16 | 68.7° | 59.9° |
| H14 | C18 | C19 | H17 | 54.3° | 60.0° |
| H14 | C18 | C19 | H16 | 173.2° | 180.0° |
| H17 | C19 | C20 | H20 | 59.5° | 60.0° |
| H17 | C19 | C20 | H19 | 60.6° | 180.0° |
| H17 | C19 | C20 | H18 | 179.5° | 60.0° |
| H16 | C19 | C20 | H20 | 59.5° | 60.0° |
| H16 | C19 | C20 | H19 | 179.5° | 60.0° |
| H16 | C19 | C20 | H18 | 60.5° | 180.0° |
| H2 | C2 | C3 | H3 | 0.8° | 0.1° |
| H20 | C20 | H19 | H18 | 119.9° | 120.0° |
| H21 | C21 | C22 | H22 | 0.1° | 0.2° |
| H3 | C3 | C4 | H4 | 0.9° | 0.0° |
