QDE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | S | doub | 1.42Å | 1.43Å | |
| S | C6 | sing | 1.81Å | 1.75Å | |
| S | N1 | sing | 1.66Å | 1.62Å | |
| S | O2 | doub | 1.42Å | 1.43Å | |
| N1 | C5 | sing | 1.40Å | 1.42Å | |
| C14 | N3 | sing | 1.47Å | 1.46Å | |
| O | C | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.36Å | 1.35Å | |
| C5 | C1 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | N3 | sing | 1.47Å | 1.47Å | |
| C1 | N | sing | 1.32Å | 1.33Å | Aromatic |
| N3 | C13 | sing | 1.47Å | 1.47Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| N | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | N2 | sing | 1.40Å | 1.44Å | |
| C12 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | N2 | sing | 1.40Å | 1.42Å | |
| C17 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| N2 | C7 | sing | 1.47Å | 1.48Å | |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | O3 | sing | 1.36Å | 1.37Å | |
| C7 | C8 | sing | 1.54Å | 1.50Å | |
| O3 | C8 | sing | 1.43Å | 1.43Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H20 | sing | 1.08Å | 1.08Å | |
| C16 | H21 | sing | 1.08Å | 1.08Å | |
| C11 | H22 | sing | 1.08Å | 1.08Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å | |
| C14 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S | C6 | 108.6° | 110.6° |
| O1 | S | N1 | 106.5° | 104.3° |
| O1 | S | O2 | 118.9° | 121.0° |
| C6 | S | N1 | 106.5° | 104.4° |
| C6 | S | O2 | 108.5° | 110.6° |
| S | C6 | H4 | 109.5° | 109.5° |
| S | C6 | H5 | 109.4° | 109.4° |
| S | C6 | H6 | 109.5° | 109.5° |
| N1 | S | O2 | 107.2° | 104.3° |
| S | N1 | C5 | 126.0° | 120.0° |
| S | N1 | H1 | 105.2° | 120.0° |
| N1 | C5 | C1 | 119.9° | 120.5° |
| N1 | C5 | C4 | 122.0° | 120.5° |
| C5 | N1 | H1 | 105.2° | 120.0° |
| C14 | N3 | C15 | 109.4° | 111.0° |
| C14 | N3 | C13 | 112.4° | 111.0° |
| N3 | C14 | H23 | 109.5° | 109.5° |
| N3 | C14 | H24 | 109.5° | 109.5° |
| N3 | C14 | H25 | 109.5° | 109.4° |
| C | O | C1 | 117.7° | 117.0° |
| O | C | H17 | 109.5° | 109.5° |
| O | C | H18 | 109.4° | 109.5° |
| O | C | H19 | 109.5° | 109.5° |
| O | C1 | C5 | 114.7° | 119.7° |
| O | C1 | N | 121.9° | 119.7° |
| C1 | C5 | C4 | 118.1° | 119.1° |
| C5 | C1 | N | 123.4° | 120.7° |
| C5 | C4 | C3 | 119.3° | 118.4° |
| C5 | C4 | H3 | 120.4° | 120.8° |
| C15 | N3 | C13 | 110.5° | 111.1° |
| N3 | C15 | H14 | 109.5° | 109.4° |
| N3 | C15 | H15 | 109.5° | 109.5° |
| N3 | C15 | H16 | 109.4° | 109.5° |
| C1 | N | C2 | 117.6° | 121.8° |
| N3 | C13 | C12 | 114.1° | 109.5° |
| N3 | C13 | H12 | 108.3° | 109.4° |
| N3 | C13 | H13 | 108.3° | 109.4° |
| C4 | C3 | C2 | 117.9° | 119.2° |
| C4 | C3 | N2 | 120.5° | 120.4° |
| C3 | C4 | H3 | 120.4° | 120.8° |
| C13 | C12 | C16 | 119.3° | 120.0° |
| C13 | C12 | C11 | 121.6° | 120.0° |
| C12 | C13 | H12 | 108.3° | 109.5° |
| C12 | C13 | H13 | 108.3° | 109.5° |
| N | C2 | C3 | 123.7° | 120.9° |
| N | C2 | H20 | 118.2° | 119.5° |
| C2 | C3 | N2 | 121.6° | 120.4° |
| C3 | C2 | H20 | 118.1° | 119.6° |
| C3 | N2 | C17 | 122.7° | 121.1° |
| C3 | N2 | C7 | 113.9° | 121.2° |
| C16 | C12 | C11 | 118.8° | 120.1° |
| C12 | C16 | C17 | 121.3° | 119.8° |
| C12 | C16 | H21 | 119.4° | 120.1° |
| C12 | C11 | C10 | 121.1° | 120.3° |
| C12 | C11 | H22 | 119.5° | 119.8° |
| C16 | C17 | N2 | 122.1° | 120.1° |
| C16 | C17 | C9 | 118.8° | 120.2° |
| C17 | C16 | H21 | 119.3° | 120.1° |
| C11 | C10 | C9 | 119.3° | 120.1° |
| C11 | C10 | H11 | 120.4° | 120.0° |
| C10 | C11 | H22 | 119.4° | 119.9° |
| N2 | C17 | C9 | 119.1° | 119.7° |
| C17 | N2 | C7 | 117.6° | 117.7° |
| C17 | C9 | C10 | 120.6° | 119.5° |
| C17 | C9 | O3 | 122.3° | 120.8° |
| N2 | C7 | C8 | 109.4° | 107.6° |
| N2 | C7 | H7 | 109.5° | 109.8° |
| N2 | C7 | H8 | 109.5° | 109.9° |
| C10 | C9 | O3 | 117.0° | 119.7° |
| C9 | C10 | H11 | 120.3° | 120.0° |
| C9 | O3 | C8 | 113.8° | 117.8° |
| C7 | C8 | O3 | 110.7° | 108.8° |
| C8 | C7 | H7 | 109.5° | 109.8° |
| C8 | C7 | H8 | 109.5° | 109.8° |
| C7 | C8 | H9 | 109.2° | 109.6° |
| C7 | C8 | H10 | 109.2° | 109.6° |
| O3 | C8 | H9 | 109.1° | 109.6° |
| O3 | C8 | H10 | 109.1° | 109.8° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H4 | C6 | H6 | 109.5° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.8° |
| H9 | C8 | H10 | 109.5° | 109.6° |
| H12 | C13 | H13 | 109.5° | 109.4° |
| H14 | C15 | H15 | 109.4° | 109.5° |
| H14 | C15 | H16 | 109.5° | 109.5° |
| H15 | C15 | H16 | 109.5° | 109.5° |
| H17 | C | H18 | 109.5° | 109.4° |
| H17 | C | H19 | 109.5° | 109.4° |
| H18 | C | H19 | 109.5° | 109.4° |
| H23 | C14 | H24 | 109.5° | 109.4° |
| H23 | C14 | H25 | 109.5° | 109.5° |
| H24 | C14 | H25 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S | C6 | N1 | 114.3° | 111.6° |
| O1 | S | C6 | O2 | 130.6° | 136.8° |
| O1 | S | N1 | O2 | 128.3° | 127.8° |
| O1 | S | N1 | C5 | 178.3° | 51.1° |
| O1 | S | N1 | H1 | 56.1° | 129.2° |
| O1 | S | C6 | H4 | 180.0° | 171.6° |
| O1 | S | C6 | H5 | 60.0° | 68.4° |
| O1 | S | C6 | H6 | 60.0° | 51.6° |
| C6 | S | N1 | O2 | 116.0° | 116.1° |
| C6 | S | N1 | C5 | 62.6° | 65.0° |
| C6 | S | N1 | H1 | 59.6° | 114.7° |
| S | C6 | H4 | H5 | 120.0° | 120.0° |
| S | C6 | H4 | H6 | 120.0° | 120.0° |
| S | C6 | H5 | H6 | 120.0° | 120.0° |
| S | N1 | C5 | H1 | 122.2° | 179.7° |
| S | N1 | C5 | C1 | 136.4° | 144.7° |
| S | N1 | C5 | C4 | 43.3° | 35.2° |
| N1 | S | C6 | H4 | 65.8° | 60.0° |
| N1 | S | C6 | H5 | 174.3° | 180.0° |
| N1 | S | C6 | H6 | 54.3° | 60.0° |
| O2 | S | N1 | C5 | 53.4° | 178.9° |
| O2 | S | N1 | H1 | 175.6° | 1.4° |
| O2 | S | C6 | H4 | 49.4° | 51.6° |
| O2 | S | C6 | H5 | 70.6° | 68.4° |
| O2 | S | C6 | H6 | 169.4° | 171.6° |
| N1 | C5 | C1 | O | 0.5° | 0.0° |
| N1 | C5 | C1 | C4 | 179.7° | 180.0° |
| N1 | C5 | C1 | N | 179.8° | 180.0° |
| N1 | C5 | C4 | C3 | 178.5° | 180.0° |
| N1 | C5 | C4 | H3 | 1.5° | 0.2° |
| C14 | N3 | C15 | C13 | 124.2° | 124.0° |
| C14 | N3 | C13 | C12 | 42.9° | 66.0° |
| C14 | N3 | C13 | H12 | 77.8° | 54.0° |
| C14 | N3 | C13 | H13 | 163.6° | 173.9° |
| C14 | N3 | C15 | H14 | 180.0° | 64.0° |
| C14 | N3 | C15 | H15 | 60.0° | 56.0° |
| C14 | N3 | C15 | H16 | 60.0° | 176.0° |
| N3 | C14 | H23 | H24 | 120.0° | 120.0° |
| N3 | C14 | H23 | H25 | 120.0° | 120.0° |
| N3 | C14 | H24 | H25 | 120.0° | 120.0° |
| C | O | C1 | C5 | 175.2° | 180.0° |
| C | O | C1 | N | 5.2° | 0.0° |
| O | C | H17 | H18 | 120.0° | 120.0° |
| O | C | H17 | H19 | 120.0° | 120.0° |
| O | C | H18 | H19 | 120.0° | 120.1° |
| O | C1 | C5 | N | 179.6° | 180.0° |
| O | C1 | C5 | C4 | 179.1° | 180.0° |
| O | C1 | N | C2 | 178.3° | 179.7° |
| C1 | O | C | H17 | 180.0° | 60.0° |
| C1 | O | C | H18 | 60.0° | 60.0° |
| C1 | O | C | H19 | 60.0° | 180.0° |
| C1 | C5 | C4 | C3 | 1.1° | 0.1° |
| C5 | C1 | N | C2 | 1.3° | 0.3° |
| C1 | C5 | N1 | H1 | 101.4° | 35.0° |
| C1 | C5 | C4 | H3 | 178.9° | 179.7° |
| C4 | C5 | C1 | N | 0.5° | 0.0° |
| C5 | C4 | C3 | H3 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 1.9° | 0.2° |
| C5 | C4 | C3 | N2 | 177.6° | 179.7° |
| C4 | C5 | N1 | H1 | 78.9° | 145.0° |
| C15 | N3 | C13 | C12 | 165.4° | 170.0° |
| C15 | N3 | C13 | H12 | 44.7° | 70.0° |
| C15 | N3 | C13 | H13 | 73.9° | 49.9° |
| N3 | C15 | H14 | H15 | 120.0° | 120.0° |
| N3 | C15 | H14 | H16 | 120.0° | 120.0° |
| N3 | C15 | H15 | H16 | 120.0° | 120.0° |
| C15 | N3 | C14 | H23 | 180.0° | 176.0° |
| C15 | N3 | C14 | H24 | 60.0° | 56.0° |
| C15 | N3 | C14 | H25 | 60.0° | 64.0° |
| C1 | N | C2 | C3 | 0.5° | 0.6° |
| C1 | N | C2 | H20 | 179.5° | 180.0° |
| N3 | C13 | C12 | H12 | 120.7° | 120.0° |
| N3 | C13 | C12 | H13 | 120.7° | 120.0° |
| N3 | C13 | C12 | C16 | 123.9° | 90.0° |
| N3 | C13 | C12 | C11 | 62.3° | 90.1° |
| N3 | C13 | H12 | H13 | 117.9° | 119.9° |
| C13 | N3 | C15 | H14 | 55.8° | 60.0° |
| C13 | N3 | C15 | H15 | 64.2° | 180.0° |
| C13 | N3 | C15 | H16 | 175.8° | 59.9° |
| C13 | N3 | C14 | H23 | 56.9° | 60.0° |
| C13 | N3 | C14 | H24 | 176.9° | 179.9° |
| C13 | N3 | C14 | H25 | 63.1° | 60.1° |
| C4 | C3 | C2 | N | 1.1° | 0.5° |
| C4 | C3 | C2 | N2 | 179.5° | 179.9° |
| C4 | C3 | N2 | C17 | 32.6° | 112.7° |
| C4 | C3 | N2 | C7 | 119.7° | 67.3° |
| C4 | C3 | C2 | H20 | 178.9° | 179.9° |
| C13 | C12 | C16 | C11 | 173.9° | 180.0° |
| C13 | C12 | C16 | C17 | 173.5° | 180.0° |
| C13 | C12 | C11 | C10 | 171.8° | 179.9° |
| C12 | C13 | H12 | H13 | 117.8° | 120.0° |
| C13 | C12 | C16 | H21 | 6.5° | 0.0° |
| C13 | C12 | C11 | H22 | 8.2° | 0.1° |
| N | C2 | C3 | H20 | 180.0° | 179.4° |
| N | C2 | C3 | N2 | 178.4° | 179.4° |
| C2 | C3 | N2 | C17 | 146.9° | 67.4° |
| C2 | C3 | N2 | C7 | 60.8° | 112.6° |
| C2 | C3 | C4 | H3 | 178.1° | 180.0° |
| C3 | N2 | C17 | C16 | 25.9° | 13.8° |
| C3 | N2 | C17 | C7 | 151.4° | 180.0° |
| C3 | N2 | C17 | C9 | 156.0° | 166.1° |
| C3 | N2 | C7 | C8 | 171.9° | 138.0° |
| N2 | C3 | C4 | H3 | 2.4° | 0.1° |
| C3 | N2 | C7 | H7 | 68.1° | 102.5° |
| C3 | N2 | C7 | H8 | 52.0° | 18.4° |
| N2 | C3 | C2 | H20 | 1.6° | 0.0° |
| C12 | C16 | C17 | H21 | 180.0° | 180.0° |
| C16 | C12 | C11 | C10 | 2.0° | 0.1° |
| C12 | C16 | C17 | N2 | 179.7° | 179.8° |
| C12 | C16 | C17 | C9 | 1.6° | 0.1° |
| C16 | C12 | C13 | H12 | 3.3° | 30.0° |
| C16 | C12 | C13 | H13 | 115.3° | 150.0° |
| C16 | C12 | C11 | H22 | 178.0° | 179.9° |
| C11 | C12 | C16 | C17 | 0.4° | 0.0° |
| C12 | C11 | C10 | H22 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 1.5° | 0.0° |
| C12 | C11 | C10 | H11 | 178.5° | 179.9° |
| C11 | C12 | C13 | H12 | 177.0° | 149.9° |
| C11 | C12 | C13 | H13 | 58.4° | 30.0° |
| C11 | C12 | C16 | H21 | 179.6° | 180.0° |
| C16 | C17 | N2 | C9 | 178.1° | 180.0° |
| C16 | C17 | N2 | C7 | 177.2° | 166.1° |
| C16 | C17 | C9 | C10 | 2.1° | 0.2° |
| C16 | C17 | C9 | O3 | 175.4° | 179.5° |
| C11 | C10 | C9 | C17 | 0.6° | 0.1° |
| C11 | C10 | C9 | H11 | 180.0° | 179.9° |
| C11 | C10 | C9 | O3 | 177.1° | 179.6° |
| N2 | C17 | C9 | C10 | 179.7° | 179.8° |
| N2 | C17 | C9 | O3 | 2.8° | 0.5° |
| C17 | N2 | C7 | C8 | 34.3° | 42.0° |
| C17 | N2 | C7 | H7 | 85.7° | 77.5° |
| C17 | N2 | C7 | H8 | 154.2° | 161.6° |
| N2 | C17 | C16 | H21 | 0.3° | 0.2° |
| C9 | C17 | N2 | C7 | 4.7° | 13.9° |
| C17 | C9 | C10 | O3 | 177.6° | 179.7° |
| C17 | C9 | O3 | C8 | 22.3° | 20.3° |
| C17 | C9 | C10 | H11 | 179.4° | 179.8° |
| C9 | C17 | C16 | H21 | 178.4° | 179.8° |
| N2 | C7 | C8 | H7 | 120.0° | 119.5° |
| N2 | C7 | C8 | H8 | 120.0° | 119.6° |
| N2 | C7 | C8 | O3 | 58.4° | 58.1° |
| N2 | C7 | H7 | H8 | 120.1° | 121.0° |
| N2 | C7 | C8 | H9 | 178.6° | 61.6° |
| N2 | C7 | C8 | H10 | 61.8° | 178.1° |
| C10 | C9 | O3 | C8 | 155.3° | 160.0° |
| C9 | C10 | C11 | H22 | 178.5° | 179.9° |
| C9 | O3 | C8 | C7 | 53.0° | 49.4° |
| C9 | O3 | C8 | H9 | 173.2° | 70.3° |
| C9 | O3 | C8 | H10 | 67.2° | 169.3° |
| O3 | C9 | C10 | H11 | 3.0° | 0.5° |
| C7 | C8 | O3 | H9 | 120.2° | 119.7° |
| C7 | C8 | O3 | H10 | 120.2° | 119.9° |
| C8 | C7 | H7 | H8 | 120.0° | 120.9° |
| C7 | C8 | H9 | H10 | 119.4° | 120.3° |
| O3 | C8 | C7 | H7 | 61.6° | 61.4° |
| O3 | C8 | C7 | H8 | 178.4° | 177.8° |
| O3 | C8 | H9 | H10 | 119.4° | 120.5° |
| H4 | C6 | H5 | H6 | 120.0° | 120.0° |
| H7 | C7 | C8 | H9 | 58.6° | 178.9° |
| H7 | C7 | C8 | H10 | 178.2° | 58.6° |
| H8 | C7 | C8 | H9 | 61.4° | 58.0° |
| H8 | C7 | C8 | H10 | 58.2° | 62.3° |
| H11 | C10 | C11 | H22 | 1.5° | 0.0° |
| H14 | C15 | H15 | H16 | 120.0° | 120.0° |
| H17 | C | H18 | H19 | 120.0° | 119.9° |
| H23 | C14 | H24 | H25 | 120.0° | 120.0° |
