KQU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C | sing | 1.53Å | 1.56Å | |
| O | C | sing | 1.43Å | 1.43Å | |
| C | C6 | sing | 1.53Å | 1.55Å | |
| C6 | SE1 | sing | 1.96Å | 1.96Å | |
| SE1 | C7 | sing | 1.96Å | 1.92Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | S | sing | 1.76Å | 1.77Å | |
| N | S | sing | 1.66Å | 1.57Å | |
| S | O2 | doub | 1.42Å | 1.46Å | |
| S | O1 | doub | 1.42Å | 1.50Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| O | H13 | sing | 0.97Å | 0.95Å | |
| C1 | SE | sing | 1.96Å | 29.57Å | |
| SE | C2 | sing | 1.96Å | 0.00Å | |
| C2 | C3 | sing | 1.53Å | 0.00Å | |
| C3 | C4 | sing | 1.53Å | 0.00Å | |
| C4 | C5 | sing | 1.53Å | 0.00Å | |
| C2 | H5 | sing | 1.09Å | 0.00Å | |
| C2 | H14 | sing | 1.09Å | 0.00Å | |
| C3 | H15 | sing | 1.09Å | 0.00Å | |
| C3 | H16 | sing | 1.09Å | 0.00Å | |
| C4 | H17 | sing | 1.09Å | 0.00Å | |
| C4 | H18 | sing | 1.09Å | 0.00Å | |
| C5 | H19 | sing | 1.09Å | 0.00Å | |
| C5 | H20 | sing | 1.09Å | 0.00Å | |
| C5 | H21 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C | O | 109.3° | 109.5° |
| C1 | C | C6 | 113.5° | 109.5° |
| C | C1 | H3 | 115.0° | 109.4° |
| C | C1 | H4 | 115.0° | 109.5° |
| C1 | C | H12 | 108.8° | 109.5° |
| C | C1 | SE | 85.8° | 109.5° |
| O | C | C6 | 105.8° | 109.5° |
| O | C | H12 | 110.5° | 109.4° |
| C | O | H13 | 109.5° | 114.0° |
| C | C6 | SE1 | 116.0° | 109.5° |
| C | C6 | H6 | 107.8° | 109.5° |
| C | C6 | H7 | 107.8° | 109.5° |
| C6 | C | H12 | 108.9° | 109.5° |
| C6 | SE1 | C7 | 100.7° | 101.0° |
| SE1 | C6 | H6 | 107.8° | 109.5° |
| SE1 | C6 | H7 | 107.8° | 109.4° |
| SE1 | C7 | C8 | 121.3° | 120.0° |
| SE1 | C7 | C12 | 118.7° | 120.0° |
| C8 | C7 | C12 | 120.0° | 120.0° |
| C7 | C8 | C9 | 120.3° | 120.0° |
| C7 | C8 | H1 | 119.8° | 120.0° |
| C7 | C12 | C11 | 120.2° | 119.9° |
| C7 | C12 | H11 | 119.9° | 120.0° |
| C8 | C9 | C10 | 119.2° | 120.0° |
| C9 | C8 | H1 | 119.9° | 120.0° |
| C8 | C9 | H2 | 120.4° | 120.0° |
| C12 | C11 | C10 | 119.3° | 120.1° |
| C12 | C11 | H10 | 120.3° | 120.0° |
| C11 | C12 | H11 | 119.9° | 120.0° |
| C9 | C10 | C11 | 120.9° | 119.9° |
| C9 | C10 | S | 119.8° | 120.0° |
| C10 | C9 | H2 | 120.4° | 120.0° |
| C11 | C10 | S | 119.2° | 120.0° |
| C10 | C11 | H10 | 120.3° | 120.0° |
| C10 | S | N | 108.8° | 107.2° |
| C10 | S | O2 | 105.9° | 106.4° |
| C10 | S | O1 | 107.8° | 106.4° |
| N | S | O2 | 111.6° | 106.4° |
| N | S | O1 | 108.3° | 106.4° |
| S | N | H8 | 109.5° | 120.0° |
| S | N | H9 | 109.4° | 120.0° |
| O2 | S | O1 | 114.2° | 123.2° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H3 | C1 | SE | 115.0° | 109.5° |
| H4 | C1 | SE | 115.0° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.4° |
| H8 | N | H9 | 109.5° | 120.0° |
| C1 | SE | C2 | 90.0° | 101.0° |
| SE | C2 | C3 | 90.0° | 109.4° |
| SE | C2 | H5 | 90.0° | 109.5° |
| SE | C2 | H14 | 90.0° | 109.5° |
| C2 | C3 | C4 | 90.0° | 109.5° |
| C3 | C2 | H5 | 90.0° | 109.5° |
| C3 | C2 | H14 | 90.0° | 109.5° |
| C2 | C3 | H15 | 90.0° | 109.5° |
| C2 | C3 | H16 | 90.0° | 109.5° |
| C3 | C4 | C5 | 90.0° | 109.5° |
| C4 | C3 | H15 | 90.0° | 109.4° |
| C4 | C3 | H16 | 90.0° | 109.4° |
| C3 | C4 | H17 | 90.0° | 109.5° |
| C3 | C4 | H18 | 90.0° | 109.5° |
| C5 | C4 | H17 | 90.0° | 109.4° |
| C5 | C4 | H18 | 90.0° | 109.4° |
| C4 | C5 | H19 | 90.0° | 109.4° |
| C4 | C5 | H20 | 90.0° | 109.5° |
| C4 | C5 | H21 | 90.0° | 109.5° |
| H5 | C2 | H14 | 90.0° | 109.4° |
| H15 | C3 | H16 | 90.0° | 109.5° |
| H17 | C4 | H18 | 90.0° | 109.4° |
| H19 | C5 | H20 | 90.0° | 109.4° |
| H19 | C5 | H21 | 90.0° | 109.5° |
| H20 | C5 | H21 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C | O | C6 | 122.6° | 120.0° |
| C1 | C | O | H12 | 119.7° | 120.0° |
| C1 | C | C6 | H12 | 121.4° | 120.0° |
| C1 | C | C6 | SE1 | 168.6° | 175.0° |
| C | C1 | H3 | H4 | 131.3° | 120.0° |
| C | C1 | H3 | SE | 97.4° | 120.0° |
| C | C1 | H4 | SE | 97.4° | 120.0° |
| C1 | C | C6 | H6 | 70.5° | 55.0° |
| C1 | C | C6 | H7 | 47.6° | 65.0° |
| C1 | C | O | H13 | 180.0° | 59.9° |
| C | C1 | SE | C2 | 90.0° | 180.0° |
| O | C | C6 | H12 | 118.8° | 120.0° |
| O | C | C6 | SE1 | 71.6° | 65.0° |
| O | C | C1 | H3 | 71.7° | 175.0° |
| O | C | C1 | H4 | 159.7° | 55.0° |
| O | C | C6 | H6 | 49.4° | 175.0° |
| O | C | C6 | H7 | 167.5° | 55.0° |
| O | C | C1 | SE | 44.0° | 65.0° |
| C | C6 | SE1 | H6 | 120.9° | 120.1° |
| C | C6 | SE1 | H7 | 121.0° | 120.0° |
| C | C6 | SE1 | C7 | 109.0° | 180.0° |
| C6 | C | C1 | H3 | 170.4° | 55.0° |
| C6 | C | C1 | H4 | 41.8° | 65.0° |
| C | C6 | H6 | H7 | 117.1° | 120.0° |
| C6 | C | O | H13 | 57.4° | 60.0° |
| C6 | C | C1 | SE | 73.9° | 175.0° |
| C6 | SE1 | C7 | C8 | 18.2° | 90.0° |
| C6 | SE1 | C7 | C12 | 163.7° | 90.3° |
| SE1 | C6 | H6 | H7 | 117.0° | 119.9° |
| SE1 | C6 | C | H12 | 47.2° | 55.0° |
| SE1 | C7 | C8 | C12 | 178.1° | 179.7° |
| SE1 | C7 | C8 | C9 | 177.9° | 179.7° |
| SE1 | C7 | C12 | C11 | 176.7° | 179.6° |
| SE1 | C7 | C8 | H1 | 2.1° | 0.3° |
| C7 | SE1 | C6 | H6 | 130.1° | 59.9° |
| C7 | SE1 | C6 | H7 | 12.0° | 60.0° |
| SE1 | C7 | C12 | H11 | 3.2° | 0.3° |
| C7 | C8 | C9 | H1 | 180.0° | 180.0° |
| C8 | C7 | C12 | C11 | 1.4° | 0.0° |
| C7 | C8 | C9 | C10 | 0.6° | 0.0° |
| C7 | C8 | C9 | H2 | 179.3° | 179.9° |
| C8 | C7 | C12 | H11 | 178.6° | 179.9° |
| C12 | C7 | C8 | C9 | 0.2° | 0.0° |
| C7 | C12 | C11 | H11 | 180.0° | 179.9° |
| C7 | C12 | C11 | C10 | 1.7° | 0.1° |
| C12 | C7 | C8 | H1 | 179.8° | 180.0° |
| C7 | C12 | C11 | H10 | 178.2° | 179.9° |
| C8 | C9 | C10 | H2 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.3° | 0.1° |
| C8 | C9 | C10 | S | 177.3° | 180.0° |
| C12 | C11 | C10 | C9 | 0.9° | 0.1° |
| C12 | C11 | C10 | H10 | 180.0° | 180.0° |
| C12 | C11 | C10 | S | 176.2° | 179.9° |
| C9 | C10 | C11 | S | 177.1° | 180.0° |
| C9 | C10 | S | N | 19.1° | 90.0° |
| C9 | C10 | S | O2 | 139.2° | 156.5° |
| C9 | C10 | S | O1 | 98.2° | 23.6° |
| C10 | C9 | C8 | H1 | 179.4° | 180.0° |
| C9 | C10 | C11 | H10 | 179.1° | 179.9° |
| C11 | C10 | S | N | 158.0° | 90.0° |
| C11 | C10 | S | O2 | 37.9° | 23.5° |
| C11 | C10 | S | O1 | 84.7° | 156.5° |
| C11 | C10 | C9 | H2 | 179.7° | 180.0° |
| C10 | C11 | C12 | H11 | 178.3° | 180.0° |
| C10 | S | N | O2 | 116.5° | 113.5° |
| C10 | S | N | O1 | 117.0° | 113.5° |
| C10 | S | O2 | O1 | 118.4° | 122.9° |
| S | C10 | C9 | H2 | 2.6° | 0.1° |
| C10 | S | N | H8 | 180.0° | 90.0° |
| C10 | S | N | H9 | 60.0° | 90.0° |
| S | C10 | C11 | H10 | 3.9° | 0.1° |
| N | S | O2 | O1 | 123.3° | 123.0° |
| S | N | H8 | H9 | 120.0° | 179.9° |
| O2 | S | N | H8 | 63.5° | 156.4° |
| O2 | S | N | H9 | 176.5° | 23.5° |
| O1 | S | N | H8 | 63.0° | 23.4° |
| O1 | S | N | H9 | 57.0° | 156.5° |
| H1 | C8 | C9 | H2 | 0.7° | 0.1° |
| H3 | C1 | H4 | SE | 131.3° | 120.0° |
| H3 | C1 | C | H12 | 49.0° | 65.0° |
| H3 | C1 | SE | C2 | 90.0° | 60.1° |
| H4 | C1 | C | H12 | 79.6° | 175.0° |
| H4 | C1 | SE | C2 | 90.0° | 60.0° |
| H6 | C6 | C | H12 | 168.1° | 65.0° |
| H7 | C6 | C | H12 | 73.8° | 175.0° |
| H10 | C11 | C12 | H11 | 1.7° | 0.0° |
| H12 | C | O | H13 | 60.3° | 179.9° |
| H12 | C | C1 | SE | 164.7° | 54.9° |
| C1 | SE | C2 | C3 | 90.0° | 180.0° |
| C1 | SE | C2 | H5 | 90.0° | 60.0° |
| C1 | SE | C2 | H14 | 90.0° | 60.0° |
| SE | C2 | C3 | H5 | 90.0° | 120.0° |
| SE | C2 | C3 | H14 | 90.0° | 120.0° |
| SE | C2 | C3 | C4 | 90.0° | 180.0° |
| SE | C2 | H5 | H14 | 90.0° | 120.1° |
| SE | C2 | C3 | H15 | 90.0° | 60.0° |
| SE | C2 | C3 | H16 | 90.0° | 60.0° |
| C2 | C3 | C4 | H15 | 90.0° | 120.0° |
| C2 | C3 | C4 | H16 | 90.0° | 120.0° |
| C2 | C3 | C4 | C5 | 90.0° | 180.0° |
| C3 | C2 | H5 | H14 | 90.0° | 120.0° |
| C2 | C3 | H15 | H16 | 90.0° | 120.1° |
| C2 | C3 | C4 | H17 | 90.0° | 60.0° |
| C2 | C3 | C4 | H18 | 90.0° | 60.0° |
| C3 | C4 | C5 | H17 | 90.0° | 120.0° |
| C3 | C4 | C5 | H18 | 90.0° | 120.0° |
| C4 | C3 | C2 | H5 | 90.0° | 60.0° |
| C4 | C3 | C2 | H14 | 90.0° | 60.0° |
| C4 | C3 | H15 | H16 | 90.0° | 119.9° |
| C3 | C4 | H17 | H18 | 90.0° | 120.0° |
| C3 | C4 | C5 | H19 | 90.0° | 60.0° |
| C3 | C4 | C5 | H20 | 90.0° | 60.0° |
| C3 | C4 | C5 | H21 | 90.0° | 180.0° |
| C5 | C4 | C3 | H15 | 90.0° | 60.0° |
| C5 | C4 | C3 | H16 | 90.0° | 60.0° |
| C5 | C4 | H17 | H18 | 90.0° | 119.9° |
| C4 | C5 | H19 | H20 | 90.0° | 120.0° |
| C4 | C5 | H19 | H21 | 90.0° | 120.0° |
| C4 | C5 | H20 | H21 | 90.0° | 120.1° |
| H5 | C2 | C3 | H15 | 90.0° | 179.9° |
| H5 | C2 | C3 | H16 | 90.0° | 60.0° |
| H14 | C2 | C3 | H15 | 90.0° | 60.0° |
| H14 | C2 | C3 | H16 | 90.0° | 179.9° |
| H15 | C3 | C4 | H17 | 90.0° | 180.0° |
| H15 | C3 | C4 | H18 | 90.0° | 60.0° |
| H16 | C3 | C4 | H17 | 90.0° | 60.0° |
| H16 | C3 | C4 | H18 | 90.0° | 180.0° |
| H17 | C4 | C5 | H19 | 90.0° | 180.0° |
| H17 | C4 | C5 | H20 | 90.0° | 60.1° |
| H17 | C4 | C5 | H21 | 90.0° | 60.0° |
| H18 | C4 | C5 | H19 | 90.0° | 60.0° |
| H18 | C4 | C5 | H20 | 90.0° | 180.0° |
| H18 | C4 | C5 | H21 | 90.0° | 59.9° |
| H19 | C5 | H20 | H21 | 90.0° | 120.0° |
