K4X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C15 | trip | 1.14Å | 1.14Å | |
| C15 | C | sing | 1.43Å | 1.43Å | |
| S | C10 | sing | 1.81Å | 1.82Å | |
| S | C9 | sing | 1.76Å | 1.75Å | |
| F2 | C14 | sing | 1.40Å | 1.29Å | |
| C | C9 | doub | 1.41Å | 1.40Å | Aromatic |
| C | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| O2 | C11 | doub | 1.21Å | 1.23Å | |
| F1 | C14 | sing | 1.40Å | 1.29Å | |
| C9 | N | sing | 1.32Å | 1.32Å | Aromatic |
| C14 | C1 | sing | 1.51Å | 1.52Å | |
| C14 | F | sing | 1.40Å | 1.31Å | |
| C11 | N1 | sing | 1.35Å | 1.33Å | |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| N | C8 | doub | 1.33Å | 1.34Å | Aromatic |
| C2 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C8 | C7 | sing | 1.51Å | 1.50Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| C4 | C6 | sing | 1.53Å | 1.51Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| N1 | C12 | sing | 1.47Å | 95.33Å | |
| C12 | C13 | sing | 1.51Å | 0.00Å | |
| C13 | O3 | sing | 1.34Å | 0.00Å | |
| C13 | O1 | doub | 1.21Å | 0.00Å | |
| C12 | H14 | sing | 1.09Å | 0.00Å | |
| C12 | H15 | sing | 1.09Å | 0.00Å | |
| O3 | H16 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C15 | C | 178.1° | 180.0° |
| C15 | C | C9 | 118.4° | 120.8° |
| C15 | C | C1 | 123.6° | 120.8° |
| C10 | S | C9 | 101.5° | 100.0° |
| S | C10 | C11 | 112.1° | 109.5° |
| S | C10 | H1 | 108.8° | 109.5° |
| S | C10 | H2 | 108.8° | 109.5° |
| S | C9 | C | 116.5° | 119.9° |
| S | C9 | N | 120.3° | 119.9° |
| F2 | C14 | F1 | 104.9° | 109.5° |
| F2 | C14 | C1 | 115.6° | 109.4° |
| F2 | C14 | F | 105.6° | 109.4° |
| C9 | C | C1 | 118.0° | 118.4° |
| C | C9 | N | 123.3° | 120.1° |
| C | C1 | C14 | 122.1° | 120.6° |
| C | C1 | C2 | 118.8° | 118.9° |
| C10 | C11 | O2 | 121.3° | 120.0° |
| C10 | C11 | N1 | 115.6° | 119.9° |
| C11 | C10 | H1 | 108.8° | 109.4° |
| C11 | C10 | H2 | 108.8° | 109.5° |
| O2 | C11 | N1 | 123.1° | 120.1° |
| F1 | C14 | C1 | 111.4° | 109.5° |
| F1 | C14 | F | 104.7° | 109.5° |
| C9 | N | C8 | 118.9° | 122.6° |
| C1 | C14 | F | 113.8° | 109.5° |
| C14 | C1 | C2 | 119.1° | 120.5° |
| C11 | N1 | H13 | 147.3° | 120.1° |
| C11 | N1 | C12 | 65.4° | 119.9° |
| C1 | C2 | C8 | 117.9° | 119.5° |
| C1 | C2 | C3 | 120.9° | 117.7° |
| N | C8 | C2 | 123.0° | 120.4° |
| N | C8 | C7 | 115.4° | 117.3° |
| C8 | C2 | C3 | 121.1° | 122.7° |
| C2 | C8 | C7 | 121.6° | 122.3° |
| C2 | C3 | C4 | 113.4° | 110.6° |
| C2 | C3 | H3 | 108.5° | 109.2° |
| C2 | C3 | H4 | 108.5° | 109.3° |
| C8 | C7 | C6 | 113.7° | 110.6° |
| C8 | C7 | H6 | 108.4° | 109.3° |
| C8 | C7 | H7 | 108.4° | 109.3° |
| C3 | C4 | C6 | 109.9° | 108.4° |
| C3 | C4 | C5 | 111.6° | 109.7° |
| C4 | C3 | H3 | 108.5° | 109.3° |
| C4 | C3 | H4 | 108.5° | 109.3° |
| C3 | C4 | H5 | 107.8° | 109.7° |
| C7 | C6 | C4 | 111.6° | 108.4° |
| C6 | C7 | H6 | 108.4° | 109.2° |
| C6 | C7 | H7 | 108.4° | 109.2° |
| C7 | C6 | H8 | 108.9° | 109.7° |
| C7 | C6 | H9 | 108.9° | 109.6° |
| C6 | C4 | C5 | 111.7° | 109.7° |
| C6 | C4 | H5 | 107.9° | 109.7° |
| C4 | C6 | H8 | 108.9° | 109.7° |
| C4 | C6 | H9 | 108.9° | 109.7° |
| C5 | C4 | H5 | 107.8° | 109.7° |
| C4 | C5 | H10 | 109.5° | 109.5° |
| C4 | C5 | H11 | 109.4° | 109.4° |
| C4 | C5 | H12 | 109.4° | 109.5° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H3 | C3 | H4 | 109.5° | 109.2° |
| H6 | C7 | H7 | 109.5° | 109.3° |
| H8 | C6 | H9 | 109.5° | 109.7° |
| H10 | C5 | H11 | 109.4° | 109.4° |
| H10 | C5 | H12 | 109.5° | 109.5° |
| H11 | C5 | H12 | 109.5° | 109.5° |
| H13 | N1 | C12 | 147.3° | 120.0° |
| N1 | C12 | C13 | 90.0° | 109.5° |
| N1 | C12 | H14 | 90.0° | 109.5° |
| N1 | C12 | H15 | 90.0° | 109.5° |
| C12 | C13 | O3 | 90.0° | 120.0° |
| C12 | C13 | O1 | 90.0° | 120.0° |
| C13 | C12 | H14 | 90.0° | 109.5° |
| C13 | C12 | H15 | 90.0° | 109.5° |
| O3 | C13 | O1 | 90.0° | 120.0° |
| C13 | O3 | H16 | 90.0° | 117.0° |
| H14 | C12 | H15 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C15 | C | C9 | 165.4° | 133.9° |
| N2 | C15 | C | C1 | 14.7° | 46.1° |
| C15 | C | C9 | S | 0.1° | 0.0° |
| C15 | C | C9 | C1 | 179.9° | 180.0° |
| C15 | C | C9 | N | 179.7° | 179.7° |
| C15 | C | C1 | C14 | 1.1° | 0.0° |
| C15 | C | C1 | C2 | 179.5° | 179.9° |
| C10 | S | C9 | C | 161.8° | 179.7° |
| S | C10 | C11 | H1 | 120.4° | 120.0° |
| S | C10 | C11 | H2 | 120.4° | 120.0° |
| S | C10 | C11 | O2 | 33.9° | 0.0° |
| C10 | S | C9 | N | 18.5° | 0.0° |
| S | C10 | C11 | N1 | 145.9° | 180.0° |
| S | C10 | H1 | H2 | 118.8° | 120.0° |
| S | C9 | C | N | 179.7° | 179.7° |
| S | C9 | C | C1 | 179.9° | 180.0° |
| C9 | S | C10 | C11 | 66.6° | 180.0° |
| S | C9 | N | C8 | 179.6° | 180.0° |
| C9 | S | C10 | H1 | 53.8° | 60.0° |
| C9 | S | C10 | H2 | 173.0° | 60.0° |
| F2 | C14 | C1 | C | 15.9° | 30.0° |
| F2 | C14 | F1 | C1 | 125.7° | 120.0° |
| F2 | C14 | F1 | F | 111.0° | 120.0° |
| F2 | C14 | C1 | F | 122.4° | 120.0° |
| F2 | C14 | C1 | C2 | 165.6° | 150.1° |
| C9 | C | C1 | C14 | 178.9° | 180.0° |
| C9 | C | C1 | C2 | 0.4° | 0.1° |
| C | C9 | N | C8 | 0.1° | 0.3° |
| C | C1 | C14 | F1 | 103.6° | 150.0° |
| C1 | C | C9 | N | 0.2° | 0.3° |
| C | C1 | C14 | C2 | 178.5° | 180.0° |
| C | C1 | C14 | F | 138.4° | 90.0° |
| C | C1 | C2 | C8 | 0.3° | 0.1° |
| C | C1 | C2 | C3 | 178.9° | 179.5° |
| C10 | C11 | O2 | N1 | 179.8° | 179.9° |
| C11 | C10 | H1 | H2 | 118.8° | 120.0° |
| C10 | C11 | N1 | H13 | 132.0° | 0.1° |
| C10 | C11 | N1 | C12 | 48.1° | 180.0° |
| O2 | C11 | C10 | H1 | 154.3° | 120.0° |
| O2 | C11 | C10 | H2 | 86.5° | 120.0° |
| O2 | C11 | N1 | H13 | 48.2° | 180.0° |
| O2 | C11 | N1 | C12 | 131.7° | 0.1° |
| F1 | C14 | C1 | F | 118.1° | 120.0° |
| F1 | C14 | C1 | C2 | 74.9° | 30.1° |
| C9 | N | C8 | C2 | 0.1° | 0.1° |
| C9 | N | C8 | C7 | 179.9° | 179.9° |
| C14 | C1 | C2 | C8 | 178.9° | 179.8° |
| C14 | C1 | C2 | C3 | 0.3° | 0.5° |
| F | C14 | C1 | C2 | 43.2° | 90.0° |
| N1 | C11 | C10 | H1 | 25.5° | 60.1° |
| N1 | C11 | C10 | H2 | 93.7° | 60.0° |
| C11 | N1 | H13 | C12 | 180.0° | 179.9° |
| C11 | N1 | C12 | C13 | 90.0° | 180.0° |
| C11 | N1 | C12 | H14 | 90.0° | 60.0° |
| C11 | N1 | C12 | H15 | 90.0° | 60.1° |
| C1 | C2 | C8 | N | 0.1° | 0.1° |
| C1 | C2 | C8 | C3 | 179.2° | 179.7° |
| C1 | C2 | C8 | C7 | 179.6° | 179.8° |
| C1 | C2 | C3 | C4 | 162.0° | 162.9° |
| C1 | C2 | C3 | H3 | 41.4° | 42.6° |
| C1 | C2 | C3 | H4 | 77.4° | 76.8° |
| N | C8 | C2 | C7 | 179.7° | 179.9° |
| N | C8 | C2 | C3 | 179.1° | 179.5° |
| N | C8 | C7 | C6 | 167.5° | 162.2° |
| N | C8 | C7 | H6 | 46.9° | 41.9° |
| N | C8 | C7 | H7 | 71.9° | 77.6° |
| C8 | C2 | C3 | C4 | 17.2° | 17.5° |
| C2 | C8 | C7 | C6 | 12.2° | 17.9° |
| C8 | C2 | C3 | H3 | 137.8° | 137.8° |
| C8 | C2 | C3 | H4 | 103.4° | 102.9° |
| C2 | C8 | C7 | H6 | 132.9° | 138.1° |
| C2 | C8 | C7 | H7 | 108.4° | 102.4° |
| C3 | C2 | C8 | C7 | 1.2° | 0.5° |
| C2 | C3 | C4 | H3 | 120.6° | 120.3° |
| C2 | C3 | C4 | H4 | 120.6° | 120.3° |
| C2 | C3 | C4 | C6 | 47.9° | 50.9° |
| C2 | C3 | C4 | C5 | 172.4° | 170.6° |
| C2 | C3 | H3 | H4 | 118.2° | 119.4° |
| C2 | C3 | C4 | H5 | 69.5° | 68.8° |
| C8 | C7 | C6 | H6 | 120.6° | 120.3° |
| C8 | C7 | C6 | H7 | 120.6° | 120.2° |
| C8 | C7 | C6 | C4 | 43.8° | 51.4° |
| C8 | C7 | H6 | H7 | 118.1° | 119.5° |
| C8 | C7 | C6 | H8 | 76.5° | 171.1° |
| C8 | C7 | C6 | H9 | 164.1° | 68.4° |
| C3 | C4 | C6 | C7 | 62.2° | 70.0° |
| C3 | C4 | C6 | C5 | 124.4° | 119.7° |
| C3 | C4 | C6 | H5 | 117.3° | 119.8° |
| C3 | C4 | C5 | H5 | 118.2° | 120.6° |
| C4 | C3 | H3 | H4 | 118.2° | 119.5° |
| C3 | C4 | C6 | H8 | 58.1° | 170.3° |
| C3 | C4 | C6 | H9 | 177.5° | 49.7° |
| C3 | C4 | C5 | H10 | 180.0° | 60.1° |
| C3 | C4 | C5 | H11 | 60.0° | 180.0° |
| C3 | C4 | C5 | H12 | 60.0° | 60.0° |
| C7 | C6 | C4 | H8 | 120.3° | 119.7° |
| C7 | C6 | C4 | H9 | 120.3° | 119.7° |
| C7 | C6 | C4 | C5 | 173.4° | 170.3° |
| C7 | C6 | C4 | H5 | 55.1° | 49.8° |
| C6 | C7 | H6 | H7 | 118.1° | 119.4° |
| C7 | C6 | H8 | H9 | 119.0° | 120.4° |
| C6 | C4 | C5 | H5 | 118.4° | 120.5° |
| C6 | C4 | C3 | H3 | 168.5° | 171.2° |
| C6 | C4 | C3 | H4 | 72.7° | 69.4° |
| C4 | C6 | C7 | H6 | 164.4° | 171.7° |
| C4 | C6 | C7 | H7 | 76.8° | 68.9° |
| C4 | C6 | H8 | H9 | 119.0° | 120.6° |
| C6 | C4 | C5 | H10 | 56.6° | 58.8° |
| C6 | C4 | C5 | H11 | 176.5° | 61.1° |
| C6 | C4 | C5 | H12 | 63.5° | 178.9° |
| C5 | C4 | C3 | H3 | 67.0° | 69.1° |
| C5 | C4 | C3 | H4 | 51.8° | 50.3° |
| C5 | C4 | C6 | H8 | 66.3° | 50.6° |
| C5 | C4 | C6 | H9 | 53.1° | 70.0° |
| C4 | C5 | H10 | H11 | 120.0° | 119.9° |
| C4 | C5 | H10 | H12 | 120.0° | 120.1° |
| C4 | C5 | H11 | H12 | 120.0° | 120.0° |
| H3 | C3 | C4 | H5 | 51.1° | 51.5° |
| H4 | C3 | C4 | H5 | 169.9° | 170.9° |
| H5 | C4 | C6 | H8 | 175.4° | 69.9° |
| H5 | C4 | C6 | H9 | 65.2° | 169.4° |
| H5 | C4 | C5 | H10 | 61.8° | 179.3° |
| H5 | C4 | C5 | H11 | 58.2° | 59.4° |
| H5 | C4 | C5 | H12 | 178.2° | 60.6° |
| H6 | C7 | C6 | H8 | 44.1° | 68.6° |
| H6 | C7 | C6 | H9 | 75.3° | 52.0° |
| H7 | C7 | C6 | H8 | 162.9° | 50.9° |
| H7 | C7 | C6 | H9 | 43.5° | 171.4° |
| H10 | C5 | H11 | H12 | 120.0° | 120.0° |
| H13 | N1 | C12 | C13 | 90.0° | 0.0° |
| H13 | N1 | C12 | H14 | 90.0° | 120.0° |
| H13 | N1 | C12 | H15 | 90.0° | 120.0° |
| N1 | C12 | C13 | H14 | 90.0° | 120.0° |
| N1 | C12 | C13 | H15 | 90.0° | 120.0° |
| N1 | C12 | C13 | O3 | 90.0° | 179.9° |
| N1 | C12 | C13 | O1 | 90.0° | 0.0° |
| N1 | C12 | H14 | H15 | 90.0° | 120.0° |
| C12 | C13 | O3 | O1 | 90.0° | 179.9° |
| C13 | C12 | H14 | H15 | 90.0° | 120.0° |
| C12 | C13 | O3 | H16 | 90.0° | 179.9° |
| O3 | C13 | C12 | H14 | 90.0° | 60.0° |
| O3 | C13 | C12 | H15 | 90.0° | 60.0° |
| O1 | C13 | C12 | H14 | 90.0° | 120.0° |
| O1 | C13 | C12 | H15 | 90.0° | 120.0° |
| O1 | C13 | O3 | H16 | 90.0° | 0.1° |
