K4H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | sing | 1.54Å | 1.49Å | |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| C12 | N | sing | 1.48Å | 1.45Å | |
| C8 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | N1 | sing | 1.46Å | 1.47Å | |
| C7 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| N | C | sing | 1.35Å | 1.31Å | |
| N | C1 | sing | 1.45Å | 1.42Å | |
| O | C | doub | 1.22Å | 1.21Å | |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C | C13 | sing | 1.48Å | 1.49Å | |
| N1 | C3 | sing | 1.47Å | 1.49Å | |
| N1 | C2 | sing | 1.41Å | 1.47Å | |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | sing | 1.55Å | 1.55Å | |
| C13 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.37Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.42Å | Aromatic |
| C16 | S | sing | 1.76Å | 1.68Å | |
| N2 | S | sing | 1.66Å | 1.56Å | |
| O1 | S | doub | 1.42Å | 1.41Å | |
| S | O2 | doub | 1.42Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.08Å | 1.08Å | |
| C8 | H22 | sing | 1.08Å | 1.08Å | |
| C6 | H23 | sing | 1.08Å | 1.08Å | |
| C5 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 112.2° | 109.6° |
| C11 | C12 | N | 102.5° | 111.3° |
| C11 | C12 | H10 | 111.2° | 109.1° |
| C11 | C12 | H11 | 111.2° | 109.1° |
| C12 | C11 | H18 | 108.8° | 109.4° |
| C12 | C11 | H19 | 108.8° | 109.4° |
| C11 | C10 | N1 | 107.8° | 109.1° |
| C11 | C10 | H8 | 109.9° | 109.6° |
| C11 | C10 | H9 | 109.9° | 109.6° |
| C10 | C11 | H18 | 108.8° | 109.5° |
| C10 | C11 | H19 | 108.8° | 109.4° |
| C12 | N | C | 122.4° | 118.8° |
| C12 | N | C1 | 116.2° | 122.5° |
| N | C12 | H10 | 111.2° | 109.1° |
| N | C12 | H11 | 111.2° | 109.1° |
| C7 | C8 | C9 | 119.7° | 120.0° |
| C8 | C7 | C6 | 120.6° | 120.0° |
| C8 | C7 | H7 | 119.7° | 120.0° |
| C7 | C8 | H22 | 120.2° | 120.0° |
| C8 | C9 | C4 | 119.5° | 120.0° |
| C8 | C9 | H21 | 120.3° | 120.0° |
| C9 | C8 | H22 | 120.2° | 120.0° |
| C10 | N1 | C3 | 112.7° | 111.0° |
| C10 | N1 | C2 | 113.0° | 116.4° |
| N1 | C10 | H8 | 109.9° | 109.5° |
| N1 | C10 | H9 | 109.9° | 109.5° |
| C7 | C6 | C5 | 120.0° | 120.0° |
| C6 | C7 | H7 | 119.7° | 120.0° |
| C7 | C6 | H23 | 120.0° | 120.0° |
| C9 | C4 | C5 | 120.8° | 120.0° |
| C9 | C4 | C3 | 120.9° | 120.0° |
| C4 | C9 | H21 | 120.3° | 120.0° |
| C | N | C1 | 120.9° | 118.7° |
| N | C | O | 120.8° | 120.0° |
| N | C | C13 | 121.8° | 120.0° |
| N | C1 | C2 | 99.3° | 109.7° |
| N | C1 | H1 | 111.9° | 109.5° |
| N | C1 | H2 | 112.0° | 109.4° |
| O | C | C13 | 117.4° | 120.0° |
| C6 | C5 | C4 | 119.4° | 120.0° |
| C5 | C6 | H23 | 120.0° | 120.0° |
| C6 | C5 | H24 | 120.3° | 120.0° |
| C | C13 | C18 | 120.1° | 120.1° |
| C | C13 | C14 | 121.7° | 120.1° |
| C3 | N1 | C2 | 104.8° | 111.0° |
| N1 | C3 | C4 | 116.2° | 109.5° |
| N1 | C3 | H5 | 107.8° | 109.5° |
| N1 | C3 | H6 | 107.8° | 109.5° |
| N1 | C2 | C1 | 115.4° | 110.0° |
| N1 | C2 | H3 | 108.0° | 109.5° |
| N1 | C2 | H4 | 108.0° | 109.3° |
| C5 | C4 | C3 | 118.3° | 120.0° |
| C4 | C5 | H24 | 120.3° | 120.0° |
| C4 | C3 | H5 | 107.7° | 109.5° |
| C4 | C3 | H6 | 107.7° | 109.4° |
| C2 | C1 | H1 | 112.0° | 109.5° |
| C2 | C1 | H2 | 111.9° | 109.4° |
| C1 | C2 | H3 | 108.0° | 109.3° |
| C1 | C2 | H4 | 108.0° | 109.4° |
| C18 | C13 | C14 | 118.2° | 119.8° |
| C13 | C18 | C17 | 120.7° | 119.8° |
| C13 | C18 | H17 | 119.6° | 120.1° |
| C13 | C14 | C15 | 121.3° | 119.8° |
| C13 | C14 | H15 | 119.3° | 120.1° |
| C18 | C17 | C16 | 122.0° | 120.1° |
| C18 | C17 | H16 | 119.0° | 119.9° |
| C17 | C18 | H17 | 119.6° | 120.1° |
| C14 | C15 | C16 | 121.9° | 120.1° |
| C14 | C15 | H14 | 119.1° | 119.9° |
| C15 | C14 | H15 | 119.3° | 120.0° |
| C17 | C16 | C15 | 115.6° | 120.3° |
| C17 | C16 | S | 123.0° | 119.8° |
| C16 | C17 | H16 | 119.0° | 120.0° |
| C15 | C16 | S | 121.4° | 119.9° |
| C16 | C15 | H14 | 119.0° | 119.9° |
| C16 | S | N2 | 111.8° | 107.2° |
| C16 | S | O1 | 106.3° | 106.4° |
| C16 | S | O2 | 104.5° | 106.4° |
| N2 | S | O1 | 111.5° | 106.4° |
| N2 | S | O2 | 104.1° | 106.4° |
| S | N2 | H12 | 109.5° | 120.0° |
| S | N2 | H13 | 109.5° | 120.0° |
| O1 | S | O2 | 118.5° | 123.2° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H3 | C2 | H4 | 109.5° | 109.3° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.4° | 109.6° |
| H10 | C12 | H11 | 109.5° | 109.2° |
| H12 | N2 | H13 | 109.5° | 120.0° |
| H18 | C11 | H19 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H18 | 120.4° | 120.1° |
| C12 | C11 | C10 | H19 | 120.4° | 119.9° |
| C11 | C12 | N | H10 | 118.9° | 120.4° |
| C11 | C12 | N | H11 | 118.9° | 120.4° |
| C12 | C11 | C10 | N1 | 91.1° | 92.5° |
| C11 | C12 | N | C | 90.8° | 138.4° |
| C11 | C12 | N | C1 | 81.4° | 41.7° |
| C12 | C11 | C10 | H8 | 28.6° | 27.4° |
| C12 | C11 | C10 | H9 | 149.1° | 147.6° |
| C11 | C12 | H10 | H11 | 123.2° | 119.1° |
| C12 | C11 | H18 | H19 | 118.7° | 119.9° |
| C10 | C11 | C12 | N | 61.5° | 40.1° |
| C11 | C10 | N1 | H8 | 119.7° | 119.9° |
| C11 | C10 | N1 | H9 | 119.8° | 120.0° |
| C11 | C10 | N1 | C3 | 159.1° | 144.8° |
| C11 | C10 | N1 | C2 | 82.3° | 87.1° |
| C11 | C10 | H8 | H9 | 120.8° | 120.3° |
| C10 | C11 | C12 | H10 | 179.6° | 80.3° |
| C10 | C11 | C12 | H11 | 57.4° | 160.5° |
| C10 | C11 | H18 | H19 | 118.7° | 120.0° |
| C12 | N | C | C1 | 171.9° | 180.0° |
| C12 | N | C | O | 54.9° | 176.6° |
| C12 | N | C | C13 | 124.5° | 3.4° |
| C12 | N | C1 | C2 | 107.3° | 89.7° |
| C12 | N | C1 | H1 | 134.4° | 150.1° |
| C12 | N | C1 | H2 | 11.0° | 30.3° |
| N | C12 | H10 | H11 | 123.2° | 119.2° |
| N | C12 | C11 | H18 | 178.1° | 80.0° |
| N | C12 | C11 | H19 | 58.9° | 160.0° |
| C7 | C8 | C9 | H22 | 180.0° | 179.9° |
| C8 | C7 | C6 | H7 | 180.0° | 179.5° |
| C7 | C8 | C9 | C4 | 0.2° | 0.1° |
| C8 | C7 | C6 | C5 | 0.0° | 0.5° |
| C7 | C8 | C9 | H21 | 179.7° | 180.0° |
| C8 | C7 | C6 | H23 | 180.0° | 179.4° |
| C9 | C8 | C7 | C6 | 0.1° | 0.3° |
| C8 | C9 | C4 | H21 | 180.0° | 179.9° |
| C8 | C9 | C4 | C5 | 0.3° | 0.1° |
| C8 | C9 | C4 | C3 | 179.6° | 179.8° |
| C9 | C8 | C7 | H7 | 180.0° | 179.8° |
| C10 | N1 | C3 | C2 | 123.3° | 131.0° |
| C10 | N1 | C3 | C4 | 50.4° | 170.0° |
| C10 | N1 | C2 | C1 | 10.5° | 63.5° |
| C10 | N1 | C2 | H3 | 110.3° | 176.4° |
| C10 | N1 | C2 | H4 | 131.4° | 56.6° |
| C10 | N1 | C3 | H5 | 171.4° | 50.0° |
| C10 | N1 | C3 | H6 | 70.5° | 70.0° |
| N1 | C10 | H8 | H9 | 120.8° | 120.1° |
| N1 | C10 | C11 | H18 | 148.5° | 27.6° |
| N1 | C10 | C11 | H19 | 29.3° | 147.6° |
| C7 | C6 | C5 | H23 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.0° | 0.5° |
| C6 | C7 | C8 | H22 | 179.9° | 179.8° |
| C7 | C6 | C5 | H24 | 180.0° | 179.5° |
| C9 | C4 | C5 | C6 | 0.2° | 0.3° |
| C9 | C4 | C3 | N1 | 45.3° | 89.7° |
| C9 | C4 | C5 | C3 | 179.3° | 179.7° |
| C9 | C4 | C3 | H5 | 75.7° | 30.3° |
| C9 | C4 | C3 | H6 | 166.3° | 150.3° |
| C4 | C9 | C8 | H22 | 179.8° | 180.0° |
| C9 | C4 | C5 | H24 | 179.8° | 179.7° |
| N | C | O | C13 | 179.5° | 180.0° |
| C | N | C1 | C2 | 65.1° | 90.3° |
| N | C | C13 | C18 | 173.8° | 47.7° |
| N | C | C13 | C14 | 6.2° | 132.6° |
| C | N | C1 | H1 | 53.2° | 29.8° |
| C | N | C1 | H2 | 176.6° | 149.6° |
| C | N | C12 | H10 | 28.0° | 18.0° |
| C | N | C12 | H11 | 150.3° | 101.3° |
| C1 | N | C | O | 117.0° | 3.3° |
| C1 | N | C | C13 | 63.6° | 176.6° |
| N | C1 | C2 | N1 | 65.1° | 69.7° |
| N | C1 | C2 | H1 | 118.3° | 120.1° |
| N | C1 | C2 | H2 | 118.3° | 120.0° |
| N | C1 | H1 | H2 | 124.8° | 119.8° |
| N | C1 | C2 | H3 | 174.0° | 170.1° |
| N | C1 | C2 | H4 | 55.8° | 50.4° |
| C1 | N | C12 | H10 | 159.7° | 162.1° |
| C1 | N | C12 | H11 | 37.4° | 78.7° |
| O | C | C13 | C18 | 5.7° | 132.3° |
| O | C | C13 | C14 | 174.3° | 47.3° |
| C6 | C5 | C4 | H24 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 179.5° | 180.0° |
| C5 | C6 | C7 | H7 | 179.9° | 180.0° |
| C | C13 | C18 | C14 | 180.0° | 179.7° |
| C | C13 | C18 | C17 | 178.6° | 179.7° |
| C | C13 | C14 | C15 | 179.6° | 179.7° |
| C | C13 | C14 | H15 | 0.4° | 0.3° |
| C | C13 | C18 | H17 | 1.4° | 0.3° |
| N1 | C3 | C4 | C5 | 135.4° | 90.0° |
| N1 | C3 | C4 | H5 | 121.0° | 120.0° |
| N1 | C3 | C4 | H6 | 121.0° | 120.0° |
| C3 | N1 | C2 | C1 | 133.7° | 168.3° |
| C3 | N1 | C2 | H3 | 12.8° | 48.2° |
| C3 | N1 | C2 | H4 | 105.5° | 71.6° |
| N1 | C3 | H5 | H6 | 116.9° | 120.1° |
| C3 | N1 | C10 | H8 | 81.2° | 95.3° |
| C3 | N1 | C10 | H9 | 39.3° | 24.8° |
| C2 | N1 | C3 | C4 | 173.7° | 59.0° |
| N1 | C2 | C1 | H3 | 120.9° | 120.2° |
| N1 | C2 | C1 | H4 | 120.8° | 120.1° |
| N1 | C2 | C1 | H1 | 176.6° | 170.2° |
| N1 | C2 | C1 | H2 | 53.2° | 50.3° |
| N1 | C2 | H3 | H4 | 117.3° | 119.8° |
| C2 | N1 | C3 | H5 | 65.3° | 179.0° |
| C2 | N1 | C3 | H6 | 52.8° | 61.0° |
| C2 | N1 | C10 | H8 | 37.4° | 32.8° |
| C2 | N1 | C10 | H9 | 157.9° | 153.0° |
| C5 | C4 | C3 | H5 | 103.6° | 150.0° |
| C5 | C4 | C3 | H6 | 14.4° | 30.0° |
| C5 | C4 | C9 | H21 | 179.7° | 180.0° |
| C4 | C5 | C6 | H23 | 180.0° | 179.4° |
| C4 | C3 | H5 | H6 | 116.9° | 119.9° |
| C3 | C4 | C9 | H21 | 0.4° | 0.3° |
| C3 | C4 | C5 | H24 | 0.5° | 0.0° |
| C2 | C1 | H1 | H2 | 124.8° | 119.9° |
| C1 | C2 | H3 | H4 | 117.3° | 119.7° |
| C13 | C18 | C17 | H17 | 180.0° | 179.9° |
| C18 | C13 | C14 | C15 | 0.4° | 0.0° |
| C13 | C18 | C17 | C16 | 4.8° | 0.0° |
| C18 | C13 | C14 | H15 | 179.6° | 180.0° |
| C13 | C18 | C17 | H16 | 175.2° | 179.9° |
| C14 | C13 | C18 | C17 | 1.4° | 0.1° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 1.0° | 0.0° |
| C13 | C14 | C15 | H14 | 179.0° | 180.0° |
| C14 | C13 | C18 | H17 | 178.6° | 180.0° |
| C18 | C17 | C16 | H16 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 5.9° | 0.0° |
| C18 | C17 | C16 | S | 175.8° | 180.0° |
| C14 | C15 | C16 | C17 | 4.1° | 0.0° |
| C14 | C15 | C16 | H14 | 180.0° | 180.0° |
| C14 | C15 | C16 | S | 177.5° | 179.9° |
| C17 | C16 | C15 | S | 178.4° | 180.0° |
| C17 | C16 | S | N2 | 136.4° | 90.0° |
| C17 | C16 | S | O1 | 14.5° | 156.5° |
| C17 | C16 | S | O2 | 111.6° | 23.5° |
| C17 | C16 | C15 | H14 | 175.9° | 180.0° |
| C16 | C17 | C18 | H17 | 175.3° | 180.0° |
| C15 | C16 | S | N2 | 45.4° | 90.0° |
| C15 | C16 | S | O1 | 167.2° | 23.5° |
| C15 | C16 | S | O2 | 66.7° | 156.5° |
| C16 | C15 | C14 | H15 | 179.0° | 180.0° |
| C15 | C16 | C17 | H16 | 174.1° | 180.0° |
| C16 | S | N2 | O1 | 118.9° | 113.5° |
| C16 | S | N2 | O2 | 112.3° | 113.5° |
| C16 | S | O1 | O2 | 117.1° | 123.0° |
| C16 | S | N2 | H12 | 180.0° | 0.1° |
| C16 | S | N2 | H13 | 60.0° | 180.0° |
| S | C16 | C15 | H14 | 2.5° | 0.1° |
| S | C16 | C17 | H16 | 4.3° | 0.0° |
| N2 | S | O1 | O2 | 120.8° | 123.0° |
| S | N2 | H12 | H13 | 120.0° | 179.9° |
| O1 | S | N2 | H12 | 61.2° | 113.5° |
| O1 | S | N2 | H13 | 58.8° | 66.5° |
| O2 | S | N2 | H12 | 67.7° | 113.5° |
| O2 | S | N2 | H13 | 172.3° | 66.4° |
| H1 | C1 | C2 | H3 | 55.7° | 49.9° |
| H1 | C1 | C2 | H4 | 62.5° | 69.8° |
| H2 | C1 | C2 | H3 | 67.7° | 69.9° |
| H2 | C1 | C2 | H4 | 174.1° | 170.4° |
| H7 | C7 | C8 | H22 | 0.0° | 0.3° |
| H7 | C7 | C6 | H23 | 0.1° | 0.1° |
| H8 | C10 | C11 | H18 | 91.8° | 147.4° |
| H8 | C10 | C11 | H19 | 149.0° | 92.6° |
| H9 | C10 | C11 | H18 | 28.7° | 92.3° |
| H9 | C10 | C11 | H19 | 90.5° | 27.7° |
| H10 | C12 | C11 | H18 | 59.2° | 159.6° |
| H10 | C12 | C11 | H19 | 59.9° | 39.6° |
| H11 | C12 | C11 | H18 | 63.1° | 40.4° |
| H11 | C12 | C11 | H19 | 177.8° | 79.5° |
| H14 | C15 | C14 | H15 | 1.0° | 0.1° |
| H16 | C17 | C18 | H17 | 4.8° | 0.0° |
| H21 | C9 | C8 | H22 | 0.3° | 0.1° |
| H23 | C6 | C5 | H24 | 0.0° | 0.6° |
