QKO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | C | doub | 1.71Å | 1.69Å | |
| N2 | C | sing | 1.35Å | 1.36Å | |
| N2 | C7 | sing | 1.46Å | 1.48Å | |
| C8 | C7 | sing | 1.54Å | 1.56Å | |
| C8 | N3 | sing | 1.48Å | 1.48Å | |
| C | N | sing | 1.35Å | 1.34Å | |
| C7 | C9 | sing | 1.55Å | 1.51Å | |
| N | C1 | sing | 1.40Å | 1.42Å | |
| N3 | C11 | sing | 1.39Å | 1.37Å | |
| N3 | C10 | sing | 1.48Å | 1.45Å | |
| C11 | N5 | doub | 1.32Å | 1.33Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.55Å | 1.52Å | |
| O3 | N4 | sing | 1.22Å | 1.23Å | |
| N5 | C15 | sing | 1.32Å | 1.35Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | N4 | sing | 1.48Å | 1.51Å | |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| N4 | O2 | doub | 1.22Å | 1.23Å | |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | S1 | sing | 1.76Å | 1.77Å | |
| N1 | S1 | sing | 1.66Å | 1.54Å | |
| O | S1 | doub | 1.42Å | 1.42Å | |
| S1 | O1 | doub | 1.42Å | 1.47Å | |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| N | H17 | sing | 0.97Å | 1.00Å | |
| C3 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S | C | N2 | 125.2° | 120.0° |
| S | C | N | 118.1° | 120.0° |
| C | N2 | C7 | 126.1° | 120.0° |
| N2 | C | N | 116.6° | 119.9° |
| C | N2 | H16 | 117.0° | 120.0° |
| N2 | C7 | C8 | 115.7° | 110.3° |
| N2 | C7 | C9 | 113.6° | 110.3° |
| N2 | C7 | H15 | 107.7° | 110.4° |
| C7 | N2 | H16 | 117.0° | 120.0° |
| C7 | C8 | N3 | 104.4° | 107.1° |
| C8 | C7 | C9 | 105.2° | 105.1° |
| C7 | C8 | H1 | 110.7° | 109.9° |
| C7 | C8 | H2 | 110.7° | 109.9° |
| C8 | C7 | H15 | 106.8° | 110.3° |
| C8 | N3 | C11 | 131.0° | 111.0° |
| C8 | N3 | C10 | 108.8° | 105.8° |
| N3 | C8 | H1 | 110.7° | 109.9° |
| N3 | C8 | H2 | 110.7° | 109.9° |
| C | N | C1 | 130.9° | 120.0° |
| C | N | H17 | 114.5° | 120.0° |
| C7 | C9 | C10 | 108.0° | 102.9° |
| C7 | C9 | H13 | 109.8° | 110.7° |
| C7 | C9 | H14 | 109.8° | 110.8° |
| C9 | C7 | H15 | 107.5° | 110.3° |
| N | C1 | C6 | 119.3° | 120.1° |
| N | C1 | C2 | 121.3° | 120.0° |
| C1 | N | H17 | 114.6° | 120.0° |
| C11 | N3 | C10 | 120.1° | 111.0° |
| N3 | C11 | N5 | 115.3° | 119.7° |
| N3 | C11 | C12 | 120.7° | 119.7° |
| N3 | C10 | C9 | 105.3° | 103.2° |
| N3 | C10 | H11 | 110.5° | 110.6° |
| N3 | C10 | H12 | 110.5° | 110.7° |
| N5 | C11 | C12 | 122.4° | 120.6° |
| C11 | N5 | C15 | 118.2° | 121.6° |
| C11 | C12 | C13 | 118.1° | 119.1° |
| C11 | C12 | H10 | 121.0° | 120.4° |
| C9 | C10 | H11 | 110.5° | 110.7° |
| C9 | C10 | H12 | 110.5° | 110.8° |
| C10 | C9 | H13 | 109.8° | 110.8° |
| C10 | C9 | H14 | 109.8° | 110.7° |
| O3 | N4 | C15 | 118.1° | 120.0° |
| O3 | N4 | O2 | 123.3° | 120.0° |
| N5 | C15 | N4 | 117.2° | 119.6° |
| N5 | C15 | C14 | 123.5° | 120.9° |
| C6 | C1 | C2 | 119.4° | 119.9° |
| C1 | C6 | C5 | 120.1° | 119.9° |
| C1 | C6 | H4 | 119.9° | 120.0° |
| C1 | C2 | C3 | 120.5° | 119.9° |
| C1 | C2 | H7 | 119.7° | 120.1° |
| C12 | C13 | C14 | 120.6° | 118.5° |
| C12 | C13 | H9 | 119.7° | 120.7° |
| C13 | C12 | H10 | 121.0° | 120.5° |
| C6 | C5 | C4 | 119.7° | 120.1° |
| C6 | C5 | H3 | 120.2° | 120.0° |
| C5 | C6 | H4 | 120.0° | 120.0° |
| C2 | C3 | C4 | 119.3° | 120.1° |
| C3 | C2 | H7 | 119.7° | 120.0° |
| C2 | C3 | H18 | 120.3° | 120.0° |
| N4 | C15 | C14 | 119.3° | 119.6° |
| C15 | N4 | O2 | 118.6° | 120.0° |
| C15 | C14 | C13 | 117.1° | 119.3° |
| C15 | C14 | H8 | 121.5° | 120.3° |
| C13 | C14 | H8 | 121.5° | 120.4° |
| C14 | C13 | H9 | 119.8° | 120.8° |
| C5 | C4 | C3 | 121.0° | 120.1° |
| C5 | C4 | S1 | 119.7° | 119.9° |
| C4 | C5 | H3 | 120.2° | 119.9° |
| C3 | C4 | S1 | 119.3° | 120.0° |
| C4 | C3 | H18 | 120.4° | 119.9° |
| C4 | S1 | N1 | 107.0° | 107.2° |
| C4 | S1 | O | 106.9° | 106.4° |
| C4 | S1 | O1 | 107.4° | 106.4° |
| N1 | S1 | O | 112.2° | 106.4° |
| N1 | S1 | O1 | 109.1° | 106.4° |
| S1 | N1 | H5 | 109.5° | 120.0° |
| S1 | N1 | H6 | 109.5° | 120.0° |
| O | S1 | O1 | 113.9° | 123.1° |
| H1 | C8 | H2 | 109.5° | 110.1° |
| H5 | N1 | H6 | 109.4° | 120.0° |
| H11 | C10 | H12 | 109.5° | 110.6° |
| H13 | C9 | H14 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C | N2 | N | 175.8° | 180.0° |
| S | C | N2 | C7 | 173.5° | 0.0° |
| S | C | N | C1 | 5.0° | 4.2° |
| S | C | N2 | H16 | 6.5° | 180.0° |
| S | C | N | H17 | 175.0° | 175.8° |
| C | N2 | C7 | H16 | 180.0° | 179.9° |
| C | N2 | C7 | C8 | 151.4° | 155.0° |
| C | N2 | C7 | C9 | 29.7° | 89.3° |
| N2 | C | N | C1 | 178.9° | 175.8° |
| C | N2 | C7 | H15 | 89.2° | 32.8° |
| N2 | C | N | H17 | 1.1° | 4.2° |
| N2 | C7 | C8 | C9 | 126.1° | 118.9° |
| N2 | C7 | C8 | H15 | 119.9° | 122.2° |
| N2 | C7 | C8 | N3 | 142.9° | 120.1° |
| C7 | N2 | C | N | 2.3° | 180.0° |
| N2 | C7 | C9 | H15 | 119.1° | 122.2° |
| N2 | C7 | C9 | C10 | 127.5° | 96.9° |
| N2 | C7 | C8 | H1 | 97.9° | 0.8° |
| N2 | C7 | C8 | H2 | 23.7° | 120.5° |
| N2 | C7 | C9 | H13 | 7.7° | 144.6° |
| N2 | C7 | C9 | H14 | 112.8° | 21.5° |
| C7 | C8 | N3 | H1 | 119.2° | 119.3° |
| C7 | C8 | N3 | H2 | 119.2° | 119.4° |
| C8 | C7 | C9 | H15 | 113.5° | 118.9° |
| C7 | C8 | N3 | C11 | 155.4° | 145.9° |
| C7 | C8 | N3 | C10 | 28.5° | 25.3° |
| C8 | C7 | C9 | C10 | 0.0° | 22.0° |
| C7 | C8 | H1 | H2 | 122.3° | 121.2° |
| C8 | C7 | C9 | H13 | 119.8° | 96.4° |
| C8 | C7 | C9 | H14 | 119.8° | 140.4° |
| C8 | C7 | N2 | H16 | 28.6° | 24.9° |
| N3 | C8 | C7 | C9 | 16.7° | 1.2° |
| C8 | N3 | C11 | C10 | 175.7° | 117.4° |
| C8 | N3 | C11 | N5 | 74.1° | 0.0° |
| C8 | N3 | C11 | C12 | 119.7° | 179.5° |
| C8 | N3 | C10 | C9 | 28.7° | 39.2° |
| N3 | C8 | H1 | H2 | 122.3° | 121.2° |
| C8 | N3 | C10 | H11 | 148.0° | 157.6° |
| C8 | N3 | C10 | H12 | 90.7° | 79.4° |
| N3 | C8 | C7 | H15 | 97.2° | 117.7° |
| C | N | C1 | H17 | 180.0° | 180.0° |
| C | N | C1 | C6 | 139.1° | 45.4° |
| C | N | C1 | C2 | 41.6° | 134.6° |
| N | C | N2 | H16 | 177.7° | 0.1° |
| C7 | C9 | C10 | N3 | 17.0° | 37.5° |
| C7 | C9 | C10 | H13 | 119.8° | 118.4° |
| C7 | C9 | C10 | H14 | 119.8° | 118.5° |
| C9 | C7 | C8 | H1 | 135.9° | 118.2° |
| C9 | C7 | C8 | H2 | 102.4° | 120.6° |
| C7 | C9 | C10 | H11 | 136.4° | 155.9° |
| C7 | C9 | C10 | H12 | 102.3° | 81.1° |
| C7 | C9 | H13 | H14 | 120.6° | 123.3° |
| C9 | C7 | N2 | H16 | 150.3° | 90.8° |
| N | C1 | C6 | C2 | 179.3° | 180.0° |
| N | C1 | C6 | C5 | 177.7° | 180.0° |
| N | C1 | C2 | C3 | 179.0° | 179.7° |
| N | C1 | C6 | H4 | 2.3° | 0.0° |
| N | C1 | C2 | H7 | 1.0° | 0.3° |
| N3 | C11 | N5 | C12 | 166.0° | 179.5° |
| C11 | N3 | C10 | C9 | 154.7° | 159.7° |
| N3 | C11 | N5 | C15 | 160.9° | 180.0° |
| N3 | C11 | C12 | C13 | 160.5° | 179.7° |
| C11 | N3 | C8 | H1 | 36.2° | 26.5° |
| C11 | N3 | C8 | H2 | 85.5° | 94.8° |
| N3 | C11 | C12 | H10 | 19.5° | 0.3° |
| C11 | N3 | C10 | H11 | 35.4° | 81.9° |
| C11 | N3 | C10 | H12 | 85.9° | 41.1° |
| C10 | N3 | C11 | N5 | 101.7° | 117.4° |
| C10 | N3 | C11 | C12 | 64.6° | 62.1° |
| N3 | C10 | C9 | H11 | 119.3° | 118.4° |
| N3 | C10 | C9 | H12 | 119.4° | 118.5° |
| C10 | N3 | C8 | H1 | 147.7° | 94.0° |
| C10 | N3 | C8 | H2 | 90.7° | 144.7° |
| N3 | C10 | H11 | H12 | 122.0° | 123.0° |
| N3 | C10 | C9 | H13 | 136.8° | 80.9° |
| N3 | C10 | C9 | H14 | 102.7° | 155.9° |
| N5 | C11 | C12 | C13 | 4.8° | 0.3° |
| C11 | N5 | C15 | N4 | 177.8° | 179.8° |
| C11 | N5 | C15 | C14 | 2.1° | 0.5° |
| N5 | C11 | C12 | H10 | 175.2° | 179.8° |
| C12 | C11 | N5 | C15 | 5.1° | 0.5° |
| C11 | C12 | C13 | H10 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 1.3° | 0.1° |
| C11 | C12 | C13 | H9 | 178.7° | 179.9° |
| C9 | C10 | H11 | H12 | 121.9° | 123.2° |
| C10 | C9 | H13 | H14 | 120.7° | 123.2° |
| C10 | C9 | C7 | H15 | 113.5° | 140.9° |
| O3 | N4 | C15 | N5 | 64.7° | 179.7° |
| O3 | N4 | C15 | O2 | 177.5° | 180.0° |
| O3 | N4 | C15 | C14 | 115.4° | 0.0° |
| N5 | C15 | N4 | C14 | 179.9° | 179.7° |
| N5 | C15 | C14 | C13 | 1.2° | 0.3° |
| N5 | C15 | N4 | O2 | 112.8° | 0.3° |
| N5 | C15 | C14 | H8 | 178.8° | 179.7° |
| C1 | C6 | C5 | H4 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.3° |
| C1 | C6 | C5 | C4 | 2.3° | 0.0° |
| C1 | C6 | C5 | H3 | 177.7° | 179.8° |
| C6 | C1 | C2 | H7 | 179.7° | 179.7° |
| C6 | C1 | N | H17 | 40.9° | 134.6° |
| C2 | C1 | C6 | C5 | 1.6° | 0.0° |
| C1 | C2 | C3 | H7 | 180.0° | 179.4° |
| C1 | C2 | C3 | C4 | 0.3° | 0.5° |
| C2 | C1 | C6 | H4 | 178.4° | 180.0° |
| C2 | C1 | N | H17 | 138.4° | 45.5° |
| C1 | C2 | C3 | H18 | 179.7° | 180.0° |
| C12 | C13 | C14 | C15 | 1.5° | 0.0° |
| C12 | C13 | C14 | H9 | 180.0° | 180.0° |
| C12 | C13 | C14 | H8 | 178.6° | 180.0° |
| C6 | C5 | C4 | H3 | 180.0° | 179.8° |
| C6 | C5 | C4 | C3 | 1.7° | 0.2° |
| C6 | C5 | C4 | S1 | 179.9° | 179.8° |
| C2 | C3 | C4 | C5 | 0.4° | 0.5° |
| C2 | C3 | C4 | H18 | 180.0° | 179.5° |
| C2 | C3 | C4 | S1 | 178.5° | 179.5° |
| N4 | C15 | C14 | C13 | 178.9° | 180.0° |
| N4 | C15 | C14 | H8 | 1.0° | 0.0° |
| C15 | C14 | C13 | H8 | 180.0° | 180.0° |
| C14 | C15 | N4 | O2 | 67.1° | 180.0° |
| C15 | C14 | C13 | H9 | 178.5° | 180.0° |
| C14 | C13 | C12 | H10 | 178.7° | 180.0° |
| C5 | C4 | C3 | S1 | 178.2° | 180.0° |
| C5 | C4 | S1 | N1 | 44.0° | 90.0° |
| C5 | C4 | S1 | O | 164.5° | 156.4° |
| C5 | C4 | S1 | O1 | 73.0° | 23.5° |
| C4 | C5 | C6 | H4 | 177.7° | 179.9° |
| C5 | C4 | C3 | H18 | 179.6° | 180.0° |
| C3 | C4 | S1 | N1 | 137.8° | 90.0° |
| C3 | C4 | S1 | O | 17.4° | 23.6° |
| C3 | C4 | S1 | O1 | 105.2° | 156.5° |
| C3 | C4 | C5 | H3 | 178.3° | 180.0° |
| C4 | C3 | C2 | H7 | 179.7° | 180.0° |
| C4 | S1 | N1 | O | 117.0° | 113.5° |
| C4 | S1 | N1 | O1 | 115.8° | 113.6° |
| C4 | S1 | O | O1 | 118.4° | 123.0° |
| S1 | C4 | C5 | H3 | 0.2° | 0.0° |
| C4 | S1 | N1 | H5 | 180.0° | 0.0° |
| C4 | S1 | N1 | H6 | 60.0° | 179.9° |
| S1 | C4 | C3 | H18 | 1.5° | 0.0° |
| N1 | S1 | O | O1 | 124.6° | 122.9° |
| S1 | N1 | H5 | H6 | 120.0° | 179.9° |
| O | S1 | N1 | H5 | 63.0° | 113.5° |
| O | S1 | N1 | H6 | 57.0° | 66.4° |
| O1 | S1 | N1 | H5 | 64.2° | 113.6° |
| O1 | S1 | N1 | H6 | 175.8° | 66.5° |
| H1 | C8 | C7 | H15 | 22.0° | 123.0° |
| H2 | C8 | C7 | H15 | 143.6° | 1.7° |
| H3 | C5 | C6 | H4 | 2.3° | 0.2° |
| H7 | C2 | C3 | H18 | 0.3° | 0.5° |
| H8 | C14 | C13 | H9 | 1.5° | 0.0° |
| H9 | C13 | C12 | H10 | 1.3° | 0.0° |
| H11 | C10 | C9 | H13 | 103.8° | 37.5° |
| H11 | C10 | C9 | H14 | 16.6° | 85.6° |
| H12 | C10 | C9 | H13 | 17.5° | 160.5° |
| H12 | C10 | C9 | H14 | 137.9° | 37.4° |
| H13 | C9 | C7 | H15 | 126.7° | 22.5° |
| H14 | C9 | C7 | H15 | 6.3° | 100.7° |
| H15 | C7 | N2 | H16 | 90.8° | 147.1° |
