KL6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| N2 | S1 | sing | 1.66Å | 1.60Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | S1 | sing | 1.76Å | 1.77Å | |
| C11 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | N1 | sing | 1.39Å | 1.45Å | |
| C3 | N1 | sing | 1.46Å | 1.47Å | |
| O3 | S1 | doub | 1.42Å | 1.43Å | |
| N1 | C2 | sing | 1.47Å | 1.47Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C | S | sing | 1.81Å | 1.75Å | |
| C1 | N | sing | 1.46Å | 1.47Å | |
| N | S | sing | 1.66Å | 1.62Å | |
| S | O | doub | 1.42Å | 1.43Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| N | H16 | sing | 0.97Å | 1.00Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 110.7° | 107.9° |
| C4 | C5 | C6 | 111.1° | 109.7° |
| C5 | C4 | H1 | 109.2° | 109.8° |
| C5 | C4 | H2 | 109.2° | 109.8° |
| C4 | C5 | H3 | 109.1° | 109.4° |
| C4 | C5 | H4 | 109.1° | 109.4° |
| C4 | C3 | N1 | 112.1° | 108.7° |
| C3 | C4 | H1 | 109.2° | 109.8° |
| C3 | C4 | H2 | 109.2° | 109.7° |
| C4 | C3 | H10 | 108.8° | 109.6° |
| C4 | C3 | H11 | 108.8° | 109.6° |
| C8 | C7 | C6 | 121.1° | 120.5° |
| C7 | C8 | C9 | 119.2° | 119.9° |
| C8 | C7 | H5 | 119.5° | 119.8° |
| C7 | C8 | H6 | 120.4° | 120.1° |
| C7 | C6 | C5 | 121.7° | 118.1° |
| C7 | C6 | C11 | 119.0° | 119.8° |
| C6 | C7 | H5 | 119.4° | 119.7° |
| C5 | C6 | C11 | 119.2° | 122.0° |
| C6 | C5 | H3 | 109.1° | 109.4° |
| C6 | C5 | H4 | 109.1° | 109.4° |
| C8 | C9 | C10 | 121.1° | 119.9° |
| C8 | C9 | S1 | 119.8° | 120.0° |
| C9 | C8 | H6 | 120.4° | 120.0° |
| C6 | C11 | C10 | 120.1° | 119.4° |
| C6 | C11 | N1 | 121.5° | 123.0° |
| N2 | S1 | C9 | 108.6° | 107.2° |
| N2 | S1 | O3 | 107.2° | 106.4° |
| N2 | S1 | O2 | 107.4° | 106.4° |
| S1 | N2 | H8 | 109.5° | 120.0° |
| S1 | N2 | H9 | 109.5° | 120.0° |
| C10 | C9 | S1 | 119.1° | 120.0° |
| C9 | C10 | C11 | 119.4° | 120.4° |
| C9 | C10 | H7 | 120.3° | 119.8° |
| C9 | S1 | O3 | 107.4° | 106.5° |
| C9 | S1 | O2 | 107.2° | 106.4° |
| C10 | C11 | N1 | 118.4° | 117.6° |
| C11 | C10 | H7 | 120.3° | 119.8° |
| C11 | N1 | C3 | 119.7° | 113.1° |
| C11 | N1 | C2 | 119.9° | 111.0° |
| C3 | N1 | C2 | 114.9° | 111.0° |
| N1 | C3 | H10 | 108.8° | 109.6° |
| N1 | C3 | H11 | 108.8° | 109.6° |
| O3 | S1 | O2 | 118.8° | 123.2° |
| N1 | C2 | C1 | 113.1° | 109.5° |
| N1 | C2 | H12 | 108.6° | 109.4° |
| N1 | C2 | H13 | 108.6° | 109.4° |
| C2 | C1 | N | 109.6° | 109.5° |
| C1 | C2 | H12 | 108.5° | 109.6° |
| C1 | C2 | H13 | 108.5° | 109.5° |
| C2 | C1 | H14 | 109.5° | 109.5° |
| C2 | C1 | H15 | 109.5° | 109.5° |
| C | S | N | 107.6° | 104.5° |
| C | S | O | 108.2° | 110.5° |
| C | S | O1 | 108.1° | 110.6° |
| S | C | H17 | 109.5° | 109.5° |
| S | C | H18 | 109.5° | 109.5° |
| S | C | H19 | 109.5° | 109.5° |
| C1 | N | S | 120.0° | 120.0° |
| N | C1 | H14 | 109.4° | 109.4° |
| N | C1 | H15 | 109.4° | 109.5° |
| C1 | N | H16 | 106.8° | 120.0° |
| N | S | O | 106.7° | 104.3° |
| N | S | O1 | 107.1° | 104.3° |
| S | N | H16 | 106.8° | 120.0° |
| O | S | O1 | 118.7° | 121.0° |
| H1 | C4 | H2 | 109.5° | 109.8° |
| H3 | C5 | H4 | 109.4° | 109.4° |
| H8 | N2 | H9 | 109.5° | 119.9° |
| H10 | C3 | H11 | 109.5° | 109.7° |
| H12 | C2 | H13 | 109.5° | 109.5° |
| H14 | C1 | H15 | 109.4° | 109.4° |
| H17 | C | H18 | 109.5° | 109.5° |
| H17 | C | H19 | 109.4° | 109.4° |
| H18 | C | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H1 | 120.2° | 119.7° |
| C5 | C4 | C3 | H2 | 120.2° | 119.6° |
| C4 | C5 | C6 | C7 | 149.9° | 164.2° |
| C4 | C5 | C6 | H3 | 120.3° | 120.1° |
| C4 | C5 | C6 | H4 | 120.3° | 120.1° |
| C4 | C5 | C6 | C11 | 30.1° | 15.8° |
| C5 | C4 | C3 | N1 | 54.0° | 68.2° |
| C5 | C4 | H1 | H2 | 119.4° | 120.8° |
| C4 | C5 | H3 | H4 | 119.2° | 119.9° |
| C5 | C4 | C3 | H10 | 174.3° | 172.0° |
| C5 | C4 | C3 | H11 | 66.4° | 51.5° |
| C3 | C4 | C5 | C6 | 55.0° | 47.3° |
| C4 | C3 | N1 | C11 | 27.3° | 53.3° |
| C4 | C3 | N1 | H10 | 120.4° | 119.8° |
| C4 | C3 | N1 | H11 | 120.4° | 119.7° |
| C4 | C3 | N1 | C2 | 126.5° | 178.9° |
| C3 | C4 | H1 | H2 | 119.4° | 120.7° |
| C3 | C4 | C5 | H3 | 65.3° | 167.4° |
| C3 | C4 | C5 | H4 | 175.2° | 72.7° |
| C4 | C3 | H10 | H11 | 118.8° | 120.4° |
| C8 | C7 | C6 | H5 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 179.3° | 179.7° |
| C7 | C8 | C9 | H6 | 180.0° | 180.0° |
| C8 | C7 | C6 | C11 | 0.7° | 0.3° |
| C7 | C8 | C9 | C10 | 0.6° | 0.2° |
| C7 | C8 | C9 | S1 | 177.9° | 179.9° |
| C7 | C6 | C5 | C11 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C7 | C6 | C11 | C10 | 1.1° | 0.5° |
| C7 | C6 | C11 | N1 | 176.9° | 179.0° |
| C7 | C6 | C5 | H3 | 89.8° | 44.1° |
| C7 | C6 | C5 | H4 | 29.6° | 75.8° |
| C6 | C7 | C8 | H6 | 179.8° | 180.0° |
| C5 | C6 | C11 | C10 | 178.9° | 179.6° |
| C5 | C6 | C11 | N1 | 3.1° | 0.9° |
| C6 | C5 | C4 | H1 | 65.2° | 167.0° |
| C6 | C5 | C4 | H2 | 175.2° | 72.3° |
| C6 | C5 | H3 | H4 | 119.2° | 119.9° |
| C5 | C6 | C7 | H5 | 0.7° | 0.2° |
| C8 | C9 | S1 | N2 | 99.8° | 90.1° |
| C8 | C9 | C10 | S1 | 178.5° | 179.9° |
| C8 | C9 | C10 | C11 | 0.2° | 0.1° |
| C8 | C9 | S1 | O3 | 15.8° | 23.5° |
| C8 | C9 | S1 | O2 | 144.5° | 156.5° |
| C9 | C8 | C7 | H5 | 179.8° | 179.9° |
| C8 | C9 | C10 | H7 | 179.8° | 180.0° |
| C6 | C11 | C10 | C9 | 0.7° | 0.3° |
| C6 | C11 | C10 | N1 | 178.1° | 179.5° |
| C6 | C11 | N1 | C3 | 1.7° | 20.3° |
| C6 | C11 | N1 | C2 | 150.9° | 145.8° |
| C11 | C6 | C5 | H3 | 90.2° | 135.9° |
| C11 | C6 | C5 | H4 | 150.4° | 104.3° |
| C11 | C6 | C7 | H5 | 179.3° | 179.8° |
| C6 | C11 | C10 | H7 | 179.3° | 179.7° |
| N2 | S1 | C9 | C10 | 81.7° | 90.0° |
| N2 | S1 | C9 | O3 | 115.6° | 113.5° |
| N2 | S1 | C9 | O2 | 115.7° | 113.5° |
| N2 | S1 | O3 | O2 | 121.8° | 122.9° |
| S1 | N2 | H8 | H9 | 120.0° | 180.0° |
| C9 | C10 | C11 | H7 | 180.0° | 179.9° |
| C9 | C10 | C11 | N1 | 177.3° | 179.3° |
| C10 | C9 | S1 | O3 | 162.7° | 156.4° |
| C10 | C9 | S1 | O2 | 34.1° | 23.5° |
| C10 | C9 | C8 | H6 | 179.3° | 179.8° |
| S1 | C9 | C10 | C11 | 178.3° | 180.0° |
| C9 | S1 | O3 | O2 | 121.7° | 123.0° |
| S1 | C9 | C8 | H6 | 2.2° | 0.1° |
| S1 | C9 | C10 | H7 | 1.7° | 0.1° |
| C9 | S1 | N2 | H8 | 180.0° | 0.0° |
| C9 | S1 | N2 | H9 | 60.0° | 180.0° |
| C10 | C11 | N1 | C3 | 179.7° | 160.2° |
| C10 | C11 | N1 | C2 | 27.2° | 34.7° |
| C11 | N1 | C3 | C2 | 153.8° | 125.6° |
| C11 | N1 | C2 | C1 | 124.3° | 175.6° |
| N1 | C11 | C10 | H7 | 2.7° | 0.8° |
| C11 | N1 | C3 | H10 | 147.7° | 173.1° |
| C11 | N1 | C3 | H11 | 93.1° | 66.4° |
| C11 | N1 | C2 | H12 | 3.8° | 55.5° |
| C11 | N1 | C2 | H13 | 115.2° | 64.4° |
| C3 | N1 | C2 | C1 | 81.9° | 57.7° |
| N1 | C3 | C4 | H1 | 66.2° | 172.2° |
| N1 | C3 | C4 | H2 | 174.1° | 51.4° |
| N1 | C3 | H10 | H11 | 118.8° | 120.4° |
| C3 | N1 | C2 | H12 | 157.6° | 177.8° |
| C3 | N1 | C2 | H13 | 38.6° | 62.3° |
| O3 | S1 | N2 | H8 | 64.3° | 113.6° |
| O3 | S1 | N2 | H9 | 55.7° | 66.4° |
| N1 | C2 | C1 | H12 | 120.5° | 120.0° |
| N1 | C2 | C1 | H13 | 120.5° | 120.0° |
| N1 | C2 | C1 | N | 177.6° | 180.0° |
| C2 | N1 | C3 | H10 | 6.1° | 61.3° |
| C2 | N1 | C3 | H11 | 113.1° | 59.2° |
| N1 | C2 | H12 | H13 | 118.4° | 119.9° |
| N1 | C2 | C1 | H14 | 62.3° | 60.0° |
| N1 | C2 | C1 | H15 | 57.6° | 60.0° |
| O2 | S1 | N2 | H8 | 64.4° | 113.5° |
| O2 | S1 | N2 | H9 | 175.6° | 66.5° |
| C2 | C1 | N | H14 | 120.0° | 120.0° |
| C2 | C1 | N | H15 | 120.0° | 120.0° |
| C2 | C1 | N | S | 76.6° | 165.0° |
| C1 | C2 | H12 | H13 | 118.3° | 120.0° |
| C2 | C1 | H14 | H15 | 120.0° | 120.0° |
| C2 | C1 | N | H16 | 44.9° | 15.0° |
| C | S | N | C1 | 99.4° | 65.0° |
| C | S | N | O | 115.9° | 116.1° |
| C | S | N | O1 | 116.0° | 116.1° |
| C | S | O | O1 | 123.6° | 131.5° |
| C | S | N | H16 | 22.1° | 114.9° |
| S | C | H17 | H18 | 120.0° | 120.0° |
| S | C | H17 | H19 | 120.0° | 120.0° |
| S | C | H18 | H19 | 120.0° | 120.0° |
| C1 | N | S | H16 | 121.5° | 179.9° |
| C1 | N | S | O | 16.5° | 179.0° |
| C1 | N | S | O1 | 144.6° | 51.1° |
| N | C1 | C2 | H12 | 57.1° | 60.0° |
| N | C1 | C2 | H13 | 61.8° | 60.0° |
| N | C1 | H14 | H15 | 119.9° | 120.0° |
| N | S | O | O1 | 120.9° | 116.7° |
| S | N | C1 | H14 | 163.4° | 45.0° |
| S | N | C1 | H15 | 43.5° | 74.9° |
| N | S | C | H17 | 180.0° | 60.0° |
| N | S | C | H18 | 60.0° | 180.0° |
| N | S | C | H19 | 60.0° | 60.0° |
| O | S | N | H16 | 138.0° | 1.1° |
| O | S | C | H17 | 65.1° | 51.6° |
| O | S | C | H18 | 55.0° | 68.4° |
| O | S | C | H19 | 175.0° | 171.6° |
| O1 | S | N | H16 | 93.9° | 128.9° |
| O1 | S | C | H17 | 64.7° | 171.6° |
| O1 | S | C | H18 | 175.3° | 68.4° |
| O1 | S | C | H19 | 55.3° | 51.7° |
| H1 | C4 | C5 | H3 | 174.5° | 73.0° |
| H1 | C4 | C5 | H4 | 55.1° | 46.9° |
| H1 | C4 | C3 | H10 | 54.1° | 52.4° |
| H1 | C4 | C3 | H11 | 173.4° | 68.1° |
| H2 | C4 | C5 | H3 | 54.9° | 47.8° |
| H2 | C4 | C5 | H4 | 64.6° | 167.7° |
| H2 | C4 | C3 | H10 | 65.5° | 68.4° |
| H2 | C4 | C3 | H11 | 53.7° | 171.1° |
| H5 | C7 | C8 | H6 | 0.2° | 0.1° |
| H12 | C2 | C1 | H14 | 177.1° | 180.0° |
| H12 | C2 | C1 | H15 | 62.9° | 60.0° |
| H13 | C2 | C1 | H14 | 58.2° | 60.0° |
| H13 | C2 | C1 | H15 | 178.2° | 179.9° |
| H14 | C1 | N | H16 | 75.1° | 135.0° |
| H15 | C1 | N | H16 | 165.0° | 105.0° |
| H17 | C | H18 | H19 | 120.0° | 120.0° |
