K45
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | N | sing | 1.47Å | 1.47Å | |
| N1 | C3 | sing | 1.47Å | 1.47Å | |
| N1 | C4 | sing | 1.47Å | 1.54Å | |
| N | C12 | sing | 1.47Å | 1.46Å | |
| N | C | sing | 1.35Å | 1.32Å | |
| C4 | C12 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| O | C | doub | 1.22Å | 1.19Å | |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C | C13 | sing | 1.48Å | 1.51Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.38Å | Aromatic |
| C13 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | S | sing | 1.76Å | 1.76Å | |
| N2 | S | sing | 1.66Å | 1.59Å | |
| O1 | S | doub | 1.42Å | 1.45Å | |
| S | O2 | doub | 1.42Å | 1.44Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H20 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C3 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | H23 | sing | 1.09Å | 1.10Å | |
| C3 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 110.6° | 109.3° |
| C2 | C1 | N | 109.9° | 108.5° |
| C2 | C1 | H18 | 109.4° | 109.6° |
| C2 | C1 | H19 | 109.3° | 109.8° |
| C1 | C2 | H20 | 109.2° | 109.5° |
| C1 | C2 | H21 | 109.2° | 109.5° |
| C2 | N1 | C3 | 110.9° | 111.0° |
| C2 | N1 | C4 | 111.9° | 111.3° |
| N1 | C2 | H20 | 109.2° | 109.5° |
| N1 | C2 | H21 | 109.2° | 109.5° |
| C1 | N | C12 | 109.3° | 118.3° |
| C1 | N | C | 133.5° | 120.9° |
| N | C1 | H18 | 109.3° | 109.6° |
| N | C1 | H19 | 109.3° | 109.6° |
| C3 | N1 | C4 | 125.5° | 111.0° |
| N1 | C3 | H22 | 109.5° | 109.5° |
| N1 | C3 | H23 | 109.5° | 109.5° |
| N1 | C3 | H24 | 109.5° | 109.5° |
| N1 | C4 | C12 | 108.7° | 109.3° |
| N1 | C4 | C5 | 115.8° | 109.5° |
| N1 | C4 | H1 | 106.2° | 109.5° |
| C12 | N | C | 113.6° | 120.9° |
| N | C12 | C4 | 108.3° | 108.5° |
| N | C12 | H12 | 109.7° | 109.6° |
| N | C12 | H13 | 109.8° | 109.8° |
| N | C | O | 122.2° | 120.0° |
| N | C | C13 | 118.8° | 120.0° |
| C12 | C4 | C5 | 112.8° | 109.5° |
| C12 | C4 | H1 | 106.4° | 109.5° |
| C4 | C12 | H12 | 109.8° | 109.6° |
| C4 | C12 | H13 | 109.8° | 109.6° |
| C4 | C5 | C6 | 114.9° | 109.5° |
| C5 | C4 | H1 | 106.2° | 109.5° |
| C4 | C5 | H2 | 108.1° | 109.4° |
| C4 | C5 | H3 | 108.1° | 109.5° |
| C10 | C11 | C6 | 120.7° | 120.0° |
| C11 | C10 | C9 | 120.2° | 120.0° |
| C11 | C10 | H10 | 119.9° | 120.0° |
| C10 | C11 | H11 | 119.6° | 120.0° |
| C11 | C6 | C5 | 121.6° | 120.0° |
| C11 | C6 | C7 | 118.3° | 120.0° |
| C6 | C11 | H11 | 119.6° | 120.0° |
| O | C | C13 | 118.4° | 120.0° |
| C10 | C9 | C8 | 119.6° | 120.0° |
| C10 | C9 | H9 | 120.2° | 120.0° |
| C9 | C10 | H10 | 119.9° | 120.0° |
| C | C13 | C14 | 122.4° | 120.1° |
| C | C13 | C18 | 118.2° | 120.1° |
| C5 | C6 | C7 | 120.0° | 120.0° |
| C6 | C5 | H2 | 108.1° | 109.5° |
| C6 | C5 | H3 | 108.1° | 109.5° |
| C6 | C7 | C8 | 120.8° | 120.0° |
| C6 | C7 | H5 | 119.6° | 120.0° |
| C14 | C13 | C18 | 118.2° | 119.7° |
| C13 | C14 | C15 | 121.1° | 119.8° |
| C13 | C14 | H14 | 119.5° | 120.1° |
| C13 | C18 | C17 | 120.9° | 119.8° |
| C13 | C18 | H16 | 119.6° | 120.1° |
| C9 | C8 | C7 | 120.4° | 120.0° |
| C9 | C8 | H6 | 119.8° | 120.0° |
| C8 | C9 | H9 | 120.2° | 120.0° |
| C14 | C15 | C16 | 120.2° | 120.1° |
| C15 | C14 | H14 | 119.5° | 120.1° |
| C14 | C15 | H15 | 119.9° | 119.9° |
| C18 | C17 | C16 | 119.6° | 120.2° |
| C17 | C18 | H16 | 119.6° | 120.1° |
| C18 | C17 | H17 | 120.2° | 119.9° |
| C8 | C7 | H5 | 119.6° | 120.0° |
| C7 | C8 | H6 | 119.8° | 120.0° |
| C17 | C16 | C15 | 120.0° | 120.3° |
| C17 | C16 | S | 119.1° | 119.9° |
| C16 | C17 | H17 | 120.2° | 120.0° |
| C15 | C16 | S | 120.9° | 119.8° |
| C16 | C15 | H15 | 119.9° | 120.0° |
| C16 | S | N2 | 107.9° | 107.2° |
| C16 | S | O1 | 105.9° | 106.4° |
| C16 | S | O2 | 107.1° | 106.4° |
| N2 | S | O1 | 114.2° | 106.4° |
| N2 | S | O2 | 105.6° | 106.4° |
| S | N2 | H7 | 109.5° | 120.0° |
| S | N2 | H8 | 109.5° | 120.0° |
| O1 | S | O2 | 115.8° | 123.2° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H7 | N2 | H8 | 109.5° | 120.0° |
| H12 | C12 | H13 | 109.5° | 109.7° |
| H18 | C1 | H19 | 109.5° | 109.7° |
| H20 | C2 | H21 | 109.5° | 109.5° |
| H22 | C3 | H23 | 109.4° | 109.4° |
| H22 | C3 | H24 | 109.5° | 109.5° |
| H23 | C3 | H24 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | H20 | 120.2° | 119.9° |
| C1 | C2 | N1 | H21 | 120.2° | 120.0° |
| C2 | C1 | N | H18 | 120.1° | 119.7° |
| C2 | C1 | N | H19 | 120.0° | 119.9° |
| C1 | C2 | N1 | C3 | 83.6° | 61.0° |
| C1 | C2 | N1 | C4 | 61.9° | 63.1° |
| C2 | C1 | N | C12 | 48.6° | 51.2° |
| C2 | C1 | N | C | 108.0° | 128.8° |
| C2 | C1 | H18 | H19 | 119.8° | 120.6° |
| C1 | C2 | H20 | H21 | 119.5° | 120.1° |
| N1 | C2 | C1 | N | 17.5° | 53.8° |
| C2 | N1 | C3 | C4 | 139.8° | 124.3° |
| C2 | N1 | C4 | C12 | 36.7° | 63.1° |
| C2 | N1 | C4 | C5 | 165.0° | 176.9° |
| C2 | N1 | C4 | H1 | 77.4° | 56.9° |
| N1 | C2 | C1 | H18 | 102.5° | 173.5° |
| N1 | C2 | C1 | H19 | 137.6° | 66.0° |
| N1 | C2 | H20 | H21 | 119.4° | 120.0° |
| C2 | N1 | C3 | H22 | 180.0° | 175.7° |
| C2 | N1 | C3 | H23 | 60.0° | 55.7° |
| C2 | N1 | C3 | H24 | 60.0° | 64.3° |
| C1 | N | C12 | C | 161.7° | 180.0° |
| C1 | N | C12 | C4 | 74.2° | 51.2° |
| C1 | N | C | O | 49.6° | 5.8° |
| C1 | N | C | C13 | 121.8° | 174.1° |
| C1 | N | C12 | H12 | 166.0° | 170.9° |
| C1 | N | C12 | H13 | 45.7° | 68.6° |
| N | C1 | H18 | H19 | 119.8° | 120.4° |
| N | C1 | C2 | H20 | 102.7° | 173.8° |
| N | C1 | C2 | H21 | 137.7° | 66.1° |
| C3 | N1 | C4 | C12 | 102.8° | 61.1° |
| C3 | N1 | C4 | C5 | 25.5° | 58.9° |
| C3 | N1 | C4 | H1 | 143.1° | 179.0° |
| C3 | N1 | C2 | H20 | 156.2° | 58.9° |
| C3 | N1 | C2 | H21 | 36.6° | 179.0° |
| N1 | C3 | H22 | H23 | 120.0° | 120.0° |
| N1 | C3 | H22 | H24 | 120.0° | 120.1° |
| N1 | C3 | H23 | H24 | 120.0° | 120.0° |
| N1 | C4 | C12 | N | 27.9° | 53.8° |
| N1 | C4 | C12 | C5 | 130.0° | 120.0° |
| N1 | C4 | C12 | H1 | 114.0° | 119.9° |
| N1 | C4 | C5 | H1 | 117.6° | 120.0° |
| N1 | C4 | C5 | C6 | 81.0° | 65.1° |
| N1 | C4 | C5 | H2 | 39.8° | 54.9° |
| N1 | C4 | C5 | H3 | 158.2° | 174.9° |
| N1 | C4 | C12 | H12 | 147.7° | 173.5° |
| N1 | C4 | C12 | H13 | 91.9° | 66.1° |
| C4 | N1 | C2 | H20 | 58.3° | 177.0° |
| C4 | N1 | C2 | H21 | 177.9° | 56.9° |
| C4 | N1 | C3 | H22 | 40.2° | 60.0° |
| C4 | N1 | C3 | H23 | 160.2° | 180.0° |
| C4 | N1 | C3 | H24 | 79.8° | 60.0° |
| N | C12 | C4 | H12 | 119.8° | 119.7° |
| N | C12 | C4 | H13 | 119.8° | 119.9° |
| N | C12 | C4 | C5 | 102.1° | 173.8° |
| C12 | N | C | O | 106.3° | 174.2° |
| C12 | N | C | C13 | 82.3° | 5.8° |
| N | C12 | C4 | H1 | 141.9° | 66.1° |
| N | C12 | H12 | H13 | 120.5° | 120.6° |
| C12 | N | C1 | H18 | 168.7° | 170.9° |
| C12 | N | C1 | H19 | 71.4° | 68.7° |
| C | N | C12 | C4 | 87.6° | 128.8° |
| N | C | O | C13 | 171.4° | 180.0° |
| N | C | C13 | C14 | 21.2° | 141.1° |
| N | C | C13 | C18 | 145.7° | 39.1° |
| C | N | C12 | H12 | 32.3° | 9.1° |
| C | N | C12 | H13 | 152.6° | 111.4° |
| C | N | C1 | H18 | 12.0° | 9.2° |
| C | N | C1 | H19 | 131.9° | 111.3° |
| C12 | C4 | C5 | H1 | 116.2° | 120.1° |
| C12 | C4 | C5 | C6 | 152.8° | 175.0° |
| C12 | C4 | C5 | H2 | 86.4° | 65.0° |
| C12 | C4 | C5 | H3 | 32.0° | 55.0° |
| C4 | C12 | H12 | H13 | 120.5° | 120.4° |
| C4 | C5 | C6 | C11 | 5.5° | 90.3° |
| C4 | C5 | C6 | H2 | 120.8° | 119.9° |
| C4 | C5 | C6 | H3 | 120.8° | 120.0° |
| C4 | C5 | C6 | C7 | 177.2° | 90.0° |
| C4 | C5 | H2 | H3 | 117.5° | 120.0° |
| C5 | C4 | C12 | H12 | 17.7° | 66.5° |
| C5 | C4 | C12 | H13 | 138.1° | 53.9° |
| C10 | C11 | C6 | H11 | 180.0° | 179.4° |
| C11 | C10 | C9 | H10 | 180.0° | 179.7° |
| C10 | C11 | C6 | C5 | 175.9° | 179.7° |
| C10 | C11 | C6 | C7 | 1.4° | 0.6° |
| C11 | C10 | C9 | C8 | 0.7° | 0.3° |
| C11 | C10 | C9 | H9 | 179.3° | 179.7° |
| C6 | C11 | C10 | C9 | 0.4° | 0.6° |
| C11 | C6 | C5 | C7 | 177.3° | 179.7° |
| C11 | C6 | C7 | C8 | 1.3° | 0.3° |
| C11 | C6 | C5 | H2 | 126.3° | 149.8° |
| C11 | C6 | C5 | H3 | 115.2° | 29.7° |
| C11 | C6 | C7 | H5 | 178.7° | 179.8° |
| C6 | C11 | C10 | H10 | 179.6° | 179.7° |
| O | C | C13 | C14 | 167.1° | 38.9° |
| O | C | C13 | C18 | 26.0° | 140.9° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.8° | 0.0° |
| C10 | C9 | C8 | H6 | 179.2° | 180.0° |
| C9 | C10 | C11 | H11 | 179.6° | 180.0° |
| C | C13 | C14 | C18 | 166.9° | 179.8° |
| C | C13 | C14 | C15 | 168.8° | 179.7° |
| C | C13 | C18 | C17 | 167.8° | 179.7° |
| C | C13 | C14 | H14 | 11.2° | 0.2° |
| C | C13 | C18 | H16 | 12.2° | 0.2° |
| C5 | C6 | C7 | C8 | 176.1° | 180.0° |
| C6 | C5 | C4 | H1 | 36.6° | 54.9° |
| C6 | C5 | H2 | H3 | 117.5° | 120.1° |
| C5 | C6 | C7 | H5 | 3.9° | 0.1° |
| C5 | C6 | C11 | H11 | 4.0° | 0.3° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C6 | C7 | C8 | H5 | 180.0° | 179.9° |
| C7 | C6 | C5 | H2 | 56.3° | 29.9° |
| C7 | C6 | C5 | H3 | 62.1° | 150.0° |
| C6 | C7 | C8 | H6 | 179.8° | 180.0° |
| C7 | C6 | C11 | H11 | 178.6° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C14 | C13 | C18 | C17 | 0.3° | 0.1° |
| C13 | C14 | C15 | C16 | 1.7° | 0.0° |
| C13 | C14 | C15 | H15 | 178.3° | 180.0° |
| C14 | C13 | C18 | H16 | 179.7° | 179.9° |
| C18 | C13 | C14 | C15 | 1.8° | 0.1° |
| C13 | C18 | C17 | H16 | 180.0° | 180.0° |
| C13 | C18 | C17 | C16 | 1.2° | 0.1° |
| C18 | C13 | C14 | H14 | 178.2° | 180.0° |
| C13 | C18 | C17 | H17 | 178.8° | 180.0° |
| C9 | C8 | C7 | H6 | 180.0° | 180.0° |
| C9 | C8 | C7 | H5 | 179.8° | 179.9° |
| C8 | C9 | C10 | H10 | 179.3° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | S | 179.3° | 180.0° |
| C18 | C17 | C16 | H17 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 1.3° | 0.0° |
| C18 | C17 | C16 | S | 179.3° | 180.0° |
| C7 | C8 | C9 | H9 | 179.2° | 180.0° |
| C17 | C16 | C15 | S | 179.4° | 180.0° |
| C17 | C16 | S | N2 | 137.6° | 90.0° |
| C17 | C16 | S | O1 | 15.0° | 156.4° |
| C17 | C16 | S | O2 | 109.1° | 23.5° |
| C17 | C16 | C15 | H15 | 179.9° | 180.0° |
| C16 | C17 | C18 | H16 | 178.8° | 180.0° |
| C15 | C16 | S | N2 | 41.8° | 90.0° |
| C15 | C16 | S | O1 | 164.4° | 23.5° |
| C15 | C16 | S | O2 | 71.5° | 156.4° |
| C16 | C15 | C14 | H14 | 178.3° | 180.0° |
| C15 | C16 | C17 | H17 | 178.7° | 180.0° |
| C16 | S | N2 | O1 | 117.4° | 113.6° |
| C16 | S | N2 | O2 | 114.3° | 113.5° |
| C16 | S | O1 | O2 | 118.5° | 122.9° |
| C16 | S | N2 | H7 | 180.0° | 150.0° |
| C16 | S | N2 | H8 | 60.0° | 30.0° |
| S | C16 | C15 | H15 | 0.7° | 0.0° |
| S | C16 | C17 | H17 | 0.7° | 0.0° |
| N2 | S | O1 | O2 | 123.0° | 123.0° |
| S | N2 | H7 | H8 | 120.0° | 180.0° |
| O1 | S | N2 | H7 | 62.6° | 96.4° |
| O1 | S | N2 | H8 | 57.4° | 83.5° |
| O2 | S | N2 | H7 | 65.7° | 36.5° |
| O2 | S | N2 | H8 | 174.3° | 143.5° |
| H1 | C4 | C5 | H2 | 157.4° | 174.9° |
| H1 | C4 | C5 | H3 | 84.2° | 65.1° |
| H1 | C4 | C12 | H12 | 98.3° | 53.6° |
| H1 | C4 | C12 | H13 | 22.0° | 174.0° |
| H5 | C7 | C8 | H6 | 0.2° | 0.1° |
| H6 | C8 | C9 | H9 | 0.8° | 0.0° |
| H9 | C9 | C10 | H10 | 0.7° | 0.0° |
| H10 | C10 | C11 | H11 | 0.4° | 0.3° |
| H14 | C14 | C15 | H15 | 1.7° | 0.0° |
| H16 | C18 | C17 | H17 | 1.2° | 0.0° |
| H18 | C1 | C2 | H20 | 137.3° | 66.6° |
| H18 | C1 | C2 | H21 | 17.6° | 53.6° |
| H19 | C1 | C2 | H20 | 17.4° | 53.9° |
| H19 | C1 | C2 | H21 | 102.3° | 174.1° |
| H22 | C3 | H23 | H24 | 120.0° | 119.9° |
