K5E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | C8 | doub | 1.71Å | 1.60Å | |
| C1 | O1 | sing | 1.36Å | 1.38Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| N1 | C7 | sing | 1.47Å | 1.47Å | |
| N1 | C8 | sing | 1.35Å | 1.34Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | C8 | sing | 1.34Å | 1.34Å | |
| N2 | C9 | sing | 1.40Å | 1.35Å | |
| O2 | C11 | sing | 1.43Å | 1.22Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C7 | sing | 1.51Å | 1.51Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C10 | sing | 1.52Å | 1.48Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | doub | 1.31Å | 1.48Å | |
| C9 | C14 | sing | 1.51Å | 1.52Å | |
| C10 | C11 | sing | 1.50Å | 1.50Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S | C8 | N1 | 118.8° | 119.2° |
| S | C8 | N2 | 119.8° | 119.2° |
| O1 | C1 | C2 | 119.5° | 120.0° |
| O1 | C1 | C6 | 120.9° | 120.0° |
| C1 | O1 | HO1 | 109.5° | 114.1° |
| C2 | C1 | C6 | 119.6° | 119.9° |
| C1 | C2 | C3 | 119.9° | 119.9° |
| C1 | C2 | H2 | 120.1° | 120.1° |
| C1 | C6 | C5 | 121.7° | 119.9° |
| C1 | C6 | H6 | 119.1° | 120.1° |
| C7 | N1 | C8 | 126.0° | 117.9° |
| C7 | N1 | HN1 | 117.0° | 121.1° |
| N1 | C7 | C5 | 107.1° | 107.8° |
| N1 | C7 | C10 | 110.4° | 117.6° |
| N1 | C7 | H7 | 110.9° | 107.8° |
| C8 | N1 | HN1 | 117.0° | 121.0° |
| N1 | C8 | N2 | 121.5° | 121.6° |
| C3 | C2 | H2 | 120.1° | 120.0° |
| C2 | C3 | C4 | 119.8° | 120.1° |
| C2 | C3 | H3 | 120.1° | 120.0° |
| C8 | N2 | C9 | 121.8° | 124.3° |
| C8 | N2 | H15 | 119.1° | 117.8° |
| N2 | C9 | C10 | 119.9° | 120.2° |
| N2 | C9 | C14 | 120.3° | 117.1° |
| C9 | N2 | H15 | 119.1° | 117.9° |
| C11 | O2 | HO2 | 109.5° | 113.9° |
| O2 | C11 | C10 | 120.6° | 109.2° |
| O2 | C11 | C12 | 119.4° | 109.2° |
| O2 | C11 | H16 | 90.7° | 109.2° |
| C4 | C3 | H3 | 120.1° | 119.9° |
| C3 | C4 | C5 | 121.4° | 120.1° |
| C3 | C4 | H4 | 119.3° | 120.0° |
| C5 | C4 | H4 | 119.3° | 119.9° |
| C4 | C5 | C6 | 117.5° | 120.0° |
| C4 | C5 | C7 | 120.8° | 120.0° |
| C6 | C5 | C7 | 121.8° | 120.0° |
| C5 | C6 | H6 | 119.1° | 120.0° |
| C5 | C7 | C10 | 110.5° | 107.8° |
| C5 | C7 | H7 | 110.7° | 107.6° |
| C10 | C7 | H7 | 107.3° | 107.8° |
| C7 | C10 | C9 | 120.4° | 118.4° |
| C7 | C10 | C11 | 121.3° | 117.8° |
| C10 | C9 | C14 | 119.8° | 122.7° |
| C9 | C10 | C11 | 118.4° | 123.9° |
| C9 | C14 | C13 | 112.5° | 110.9° |
| C9 | C14 | H14 | 108.5° | 109.2° |
| C9 | C14 | H14A | 108.5° | 109.2° |
| C10 | C11 | C12 | 120.0° | 110.8° |
| C10 | C11 | H16 | 80.6° | 109.2° |
| C11 | C12 | C13 | 109.4° | 108.0° |
| C11 | C12 | H12 | 109.5° | 109.8° |
| C11 | C12 | H12A | 109.5° | 109.8° |
| C12 | C11 | H16 | 101.7° | 109.2° |
| C13 | C12 | H12 | 109.5° | 109.8° |
| C13 | C12 | H12A | 109.5° | 109.7° |
| C12 | C13 | C14 | 110.7° | 108.2° |
| C12 | C13 | H13 | 109.0° | 109.7° |
| C12 | C13 | H13A | 109.0° | 109.7° |
| H12 | C12 | H12A | 109.4° | 109.8° |
| C14 | C13 | H13 | 109.1° | 109.7° |
| C14 | C13 | H13A | 109.0° | 109.7° |
| C13 | C14 | H14 | 108.5° | 109.2° |
| C13 | C14 | H14A | 108.4° | 109.2° |
| H13 | C13 | H13A | 109.9° | 109.8° |
| H14 | C14 | H14A | 110.5° | 109.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C8 | N1 | C7 | 178.2° | 179.8° |
| S | C8 | N1 | N2 | 180.0° | 180.0° |
| S | C8 | N1 | HN1 | 1.8° | 0.1° |
| S | C8 | N2 | C9 | 179.6° | 180.0° |
| S | C8 | N2 | H15 | 0.4° | 0.0° |
| O1 | C1 | C2 | C6 | 179.8° | 179.8° |
| O1 | C1 | C2 | C3 | 179.8° | 180.0° |
| O1 | C1 | C2 | H2 | 0.2° | 0.0° |
| O1 | C1 | C6 | C5 | 179.4° | 179.7° |
| O1 | C1 | C6 | H6 | 0.6° | 0.0° |
| C2 | C1 | O1 | HO1 | 180.0° | 90.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.9° | 0.1° |
| C1 | C2 | C3 | H3 | 179.1° | 180.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.5° |
| C2 | C1 | C6 | H6 | 179.5° | 179.8° |
| C6 | C1 | O1 | HO1 | 0.2° | 90.2° |
| C6 | C1 | C2 | C3 | 0.0° | 0.2° |
| C6 | C1 | C2 | H2 | 180.0° | 179.8° |
| C1 | C6 | C5 | C4 | 0.0° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.7° |
| C1 | C6 | C5 | C7 | 179.9° | 179.7° |
| C7 | N1 | C8 | HN1 | 180.0° | 179.7° |
| C7 | N1 | C8 | N2 | 1.8° | 0.2° |
| N1 | C7 | C5 | C4 | 49.6° | 40.0° |
| N1 | C7 | C5 | C6 | 130.2° | 139.7° |
| N1 | C7 | C5 | C10 | 120.3° | 127.9° |
| N1 | C7 | C5 | H7 | 120.9° | 116.0° |
| N1 | C7 | C10 | H7 | 120.9° | 122.0° |
| N1 | C7 | C10 | C9 | 2.6° | 0.3° |
| N1 | C7 | C10 | C11 | 177.1° | 179.3° |
| N1 | C8 | N2 | C9 | 0.4° | 0.0° |
| C8 | N1 | C7 | C5 | 117.2° | 122.0° |
| C8 | N1 | C7 | C10 | 3.2° | 0.1° |
| C8 | N1 | C7 | H7 | 122.0° | 122.0° |
| N1 | C8 | N2 | H15 | 179.6° | 180.0° |
| HN1 | N1 | C8 | N2 | 178.2° | 179.9° |
| HN1 | N1 | C7 | C5 | 62.8° | 57.7° |
| HN1 | N1 | C7 | C10 | 176.9° | 179.8° |
| HN1 | N1 | C7 | H7 | 58.0° | 58.3° |
| C2 | C3 | C4 | H3 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 1.4° | 0.1° |
| C2 | C3 | C4 | H4 | 178.6° | 179.9° |
| H2 | C2 | C3 | C4 | 179.1° | 179.9° |
| H2 | C2 | C3 | H3 | 0.9° | 0.1° |
| C8 | N2 | C9 | H15 | 180.0° | 180.0° |
| C8 | N2 | C9 | C10 | 0.7° | 0.4° |
| C8 | N2 | C9 | C14 | 179.2° | 179.2° |
| N2 | C9 | C10 | C7 | 0.9° | 0.5° |
| N2 | C9 | C10 | C14 | 180.0° | 179.5° |
| N2 | C9 | C10 | C11 | 178.7° | 179.0° |
| N2 | C9 | C14 | C13 | 156.1° | 162.0° |
| N2 | C9 | C14 | H14 | 36.1° | 41.5° |
| N2 | C9 | C14 | H14A | 83.9° | 77.7° |
| O2 | C11 | C10 | C7 | 2.2° | 42.4° |
| O2 | C11 | C10 | C9 | 178.2° | 138.1° |
| O2 | C11 | C10 | C12 | 176.7° | 120.3° |
| O2 | C11 | C10 | H16 | 85.2° | 119.3° |
| O2 | C11 | C12 | H16 | 97.5° | 119.4° |
| O2 | C11 | C12 | C13 | 147.7° | 170.2° |
| O2 | C11 | C12 | H12 | 92.3° | 50.5° |
| O2 | C11 | C12 | H12A | 27.7° | 70.3° |
| HO2 | O2 | C11 | C10 | 180.0° | 179.9° |
| HO2 | O2 | C11 | C12 | 3.3° | 58.6° |
| HO2 | O2 | C11 | H16 | 100.6° | 60.8° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.9° | 0.2° |
| C3 | C4 | C5 | C7 | 179.0° | 180.0° |
| H3 | C3 | C4 | C5 | 178.6° | 179.9° |
| H3 | C3 | C4 | H4 | 1.4° | 0.1° |
| C4 | C5 | C6 | C7 | 179.9° | 179.8° |
| C4 | C5 | C6 | H6 | 180.0° | 179.8° |
| C4 | C5 | C7 | C10 | 70.6° | 87.9° |
| C4 | C5 | C7 | H7 | 170.6° | 156.1° |
| H4 | C4 | C5 | C6 | 179.1° | 179.7° |
| H4 | C4 | C5 | C7 | 1.0° | 0.0° |
| C6 | C5 | C7 | C10 | 109.5° | 92.3° |
| C6 | C5 | C7 | H7 | 9.3° | 23.7° |
| C7 | C5 | C6 | H6 | 0.1° | 0.0° |
| C5 | C7 | C10 | H7 | 120.8° | 115.9° |
| C5 | C7 | C10 | C9 | 115.7° | 122.4° |
| C5 | C7 | C10 | C11 | 64.7° | 57.2° |
| C7 | C10 | C9 | C11 | 179.7° | 179.5° |
| C7 | C10 | C9 | C14 | 179.1° | 179.1° |
| C7 | C10 | C11 | C12 | 174.6° | 162.7° |
| C7 | C10 | C11 | H16 | 87.3° | 77.0° |
| H7 | C7 | C10 | C9 | 123.5° | 121.7° |
| H7 | C7 | C10 | C11 | 56.1° | 58.8° |
| C9 | C10 | C11 | C12 | 5.1° | 17.7° |
| C10 | C9 | C14 | C13 | 23.9° | 18.5° |
| C10 | C9 | C14 | H14 | 143.9° | 138.9° |
| C10 | C9 | C14 | H14A | 96.1° | 101.9° |
| C10 | C9 | N2 | H15 | 179.3° | 179.6° |
| C9 | C10 | C11 | H16 | 93.0° | 102.6° |
| C14 | C9 | C10 | C11 | 1.3° | 1.4° |
| C9 | C14 | C13 | C12 | 55.4° | 50.8° |
| C9 | C14 | C13 | H14 | 120.0° | 120.4° |
| C9 | C14 | C13 | H14A | 120.0° | 120.3° |
| C9 | C14 | C13 | H13 | 175.3° | 170.5° |
| C9 | C14 | C13 | H13A | 64.6° | 68.9° |
| C9 | C14 | H14 | H14A | 118.8° | 119.3° |
| C14 | C9 | N2 | H15 | 0.8° | 0.8° |
| C10 | C11 | C12 | H16 | 85.8° | 120.3° |
| C10 | C11 | C12 | C13 | 35.5° | 49.9° |
| C10 | C11 | C12 | H12 | 84.5° | 69.8° |
| C10 | C11 | C12 | H12A | 155.5° | 169.4° |
| C11 | C12 | C13 | H12 | 120.0° | 119.7° |
| C11 | C12 | C13 | H12A | 120.0° | 119.6° |
| C11 | C12 | H12 | H12A | 120.1° | 120.8° |
| C11 | C12 | C13 | C14 | 60.3° | 68.0° |
| C11 | C12 | C13 | H13 | 179.7° | 172.4° |
| C11 | C12 | C13 | H13A | 59.6° | 51.7° |
| C13 | C12 | H12 | H12A | 120.0° | 120.6° |
| C12 | C13 | C14 | H13 | 120.0° | 119.7° |
| C12 | C13 | C14 | H13A | 120.0° | 119.7° |
| C12 | C13 | H13 | H13A | 119.5° | 120.7° |
| C12 | C13 | C14 | H14 | 175.4° | 171.2° |
| C12 | C13 | C14 | H14A | 64.6° | 69.5° |
| C13 | C12 | C11 | H16 | 50.2° | 70.4° |
| H12 | C12 | C13 | C14 | 59.7° | 51.7° |
| H12 | C12 | C13 | H13 | 60.3° | 68.0° |
| H12 | C12 | C13 | H13A | 179.6° | 171.3° |
| H12 | C12 | C11 | H16 | 170.2° | 169.9° |
| H12A | C12 | C13 | C14 | 179.6° | 172.4° |
| H12A | C12 | C13 | H13 | 59.6° | 52.7° |
| H12A | C12 | C13 | H13A | 60.4° | 68.0° |
| H12A | C12 | C11 | H16 | 69.8° | 49.1° |
| C14 | C13 | H13 | H13A | 119.5° | 120.6° |
| C13 | C14 | H14 | H14A | 118.7° | 119.3° |
| H13 | C13 | C14 | H14 | 64.6° | 69.1° |
| H13 | C13 | C14 | H14A | 55.3° | 50.1° |
| H13A | C13 | C14 | H14 | 55.4° | 51.6° |
| H13A | C13 | C14 | H14A | 175.4° | 170.8° |
