KR6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| O | C | sing | 1.43Å | 1.44Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C | C6 | sing | 1.53Å | 1.57Å | |
| C | C1 | sing | 1.53Å | 1.57Å | |
| C6 | SE1 | sing | 1.96Å | 1.95Å | |
| C1 | SE | sing | 1.96Å | 1.97Å | |
| SE1 | C7 | sing | 1.96Å | 1.91Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | SE | sing | 1.96Å | 1.96Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | S | sing | 1.76Å | 1.75Å | |
| N | S | sing | 1.66Å | 1.59Å | |
| O1 | S | doub | 1.42Å | 1.43Å | |
| S | O2 | doub | 1.42Å | 1.44Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| N | H16 | sing | 0.97Å | 1.00Å | |
| N | H17 | sing | 0.97Å | 1.00Å | |
| C11 | H18 | sing | 1.08Å | 1.08Å | |
| C12 | H19 | sing | 1.08Å | 1.08Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| O | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 114.3° | 109.5° |
| C4 | C5 | H5 | 109.5° | 109.5° |
| C4 | C5 | H6 | 109.5° | 109.5° |
| C4 | C5 | H7 | 109.4° | 109.4° |
| C5 | C4 | H10 | 108.2° | 109.4° |
| C5 | C4 | H11 | 108.2° | 109.5° |
| O | C | C6 | 109.5° | 109.5° |
| O | C | C1 | 108.6° | 109.5° |
| O | C | H20 | 108.7° | 109.4° |
| C | O | H21 | 109.5° | 114.0° |
| C4 | C3 | C2 | 120.4° | 109.5° |
| C3 | C4 | H10 | 108.2° | 109.4° |
| C3 | C4 | H11 | 108.3° | 109.5° |
| C4 | C3 | H12 | 106.7° | 109.5° |
| C4 | C3 | H13 | 106.7° | 109.5° |
| C6 | C | C1 | 115.7° | 109.5° |
| C | C6 | SE1 | 106.3° | 109.5° |
| C | C6 | H8 | 110.2° | 109.5° |
| C | C6 | H9 | 110.3° | 109.5° |
| C6 | C | H20 | 107.0° | 109.5° |
| C | C1 | SE | 110.1° | 109.5° |
| C | C1 | H3 | 109.3° | 109.4° |
| C | C1 | H4 | 109.3° | 109.5° |
| C1 | C | H20 | 107.1° | 109.5° |
| C6 | SE1 | C7 | 103.4° | 101.0° |
| SE1 | C6 | H8 | 110.3° | 109.4° |
| SE1 | C6 | H9 | 110.2° | 109.5° |
| C1 | SE | C2 | 97.6° | 101.0° |
| SE | C1 | H3 | 109.3° | 109.5° |
| SE | C1 | H4 | 109.3° | 109.5° |
| SE1 | C7 | C8 | 116.9° | 120.0° |
| SE1 | C7 | C12 | 123.9° | 120.0° |
| C3 | C2 | SE | 113.7° | 109.5° |
| C2 | C3 | H12 | 106.7° | 109.5° |
| C2 | C3 | H13 | 106.7° | 109.5° |
| C3 | C2 | H14 | 108.4° | 109.4° |
| C3 | C2 | H15 | 108.4° | 109.5° |
| SE | C2 | H14 | 108.4° | 109.5° |
| SE | C2 | H15 | 108.4° | 109.5° |
| C8 | C7 | C12 | 119.1° | 120.0° |
| C7 | C8 | C9 | 120.8° | 120.0° |
| C7 | C8 | H1 | 119.6° | 120.0° |
| C7 | C12 | C11 | 120.1° | 120.0° |
| C7 | C12 | H19 | 119.9° | 120.0° |
| C8 | C9 | C10 | 119.7° | 120.0° |
| C9 | C8 | H1 | 119.6° | 120.0° |
| C8 | C9 | H2 | 120.1° | 120.0° |
| C12 | C11 | C10 | 120.1° | 120.0° |
| C12 | C11 | H18 | 120.0° | 120.0° |
| C11 | C12 | H19 | 119.9° | 120.0° |
| C11 | C10 | C9 | 120.2° | 120.0° |
| C11 | C10 | S | 120.2° | 120.0° |
| C10 | C11 | H18 | 119.9° | 120.0° |
| C9 | C10 | S | 119.6° | 120.0° |
| C10 | C9 | H2 | 120.1° | 120.0° |
| C10 | S | N | 107.7° | 107.2° |
| C10 | S | O1 | 106.2° | 106.4° |
| C10 | S | O2 | 105.9° | 106.4° |
| N | S | O1 | 110.1° | 106.4° |
| N | S | O2 | 110.3° | 106.4° |
| S | N | H16 | 109.5° | 120.0° |
| S | N | H17 | 109.5° | 120.0° |
| O1 | S | O2 | 116.2° | 123.1° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H5 | C5 | H6 | 109.5° | 109.4° |
| H5 | C5 | H7 | 109.5° | 109.5° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| H8 | C6 | H9 | 109.5° | 109.4° |
| H10 | C4 | H11 | 109.5° | 109.5° |
| H12 | C3 | H13 | 109.5° | 109.4° |
| H14 | C2 | H15 | 109.5° | 109.4° |
| H16 | N | H17 | 109.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H10 | 120.7° | 120.0° |
| C5 | C4 | C3 | H11 | 120.7° | 120.0° |
| C5 | C4 | C3 | C2 | 36.1° | 180.0° |
| C4 | C5 | H5 | H6 | 120.0° | 120.0° |
| C4 | C5 | H5 | H7 | 120.0° | 120.0° |
| C4 | C5 | H6 | H7 | 120.0° | 120.0° |
| C5 | C4 | H10 | H11 | 117.8° | 120.1° |
| C5 | C4 | C3 | H12 | 85.5° | 60.0° |
| C5 | C4 | C3 | H13 | 157.6° | 60.0° |
| O | C | C6 | C1 | 123.1° | 120.0° |
| O | C | C6 | H20 | 117.6° | 120.0° |
| O | C | C1 | H20 | 117.2° | 120.0° |
| O | C | C6 | SE1 | 5.2° | 65.0° |
| O | C | C1 | SE | 55.8° | 65.0° |
| O | C | C1 | H3 | 175.9° | 55.0° |
| O | C | C1 | H4 | 64.3° | 175.0° |
| O | C | C6 | H8 | 114.4° | 55.0° |
| O | C | C6 | H9 | 124.7° | 175.0° |
| C4 | C3 | C2 | H12 | 121.5° | 120.0° |
| C4 | C3 | C2 | H13 | 121.6° | 120.0° |
| C4 | C3 | C2 | SE | 93.8° | 180.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | C5 | H6 | 60.0° | 60.0° |
| C3 | C4 | C5 | H7 | 60.0° | 60.0° |
| C3 | C4 | H10 | H11 | 117.8° | 120.0° |
| C4 | C3 | H12 | H13 | 115.1° | 119.9° |
| C4 | C3 | C2 | H14 | 26.8° | 60.0° |
| C4 | C3 | C2 | H15 | 145.6° | 60.0° |
| C6 | C | C1 | H20 | 119.2° | 120.0° |
| C | C6 | SE1 | H8 | 119.5° | 120.0° |
| C | C6 | SE1 | H9 | 119.5° | 120.1° |
| C6 | C | C1 | SE | 67.8° | 175.0° |
| C | C6 | SE1 | C7 | 175.9° | 180.0° |
| C6 | C | C1 | H3 | 52.3° | 65.0° |
| C6 | C | C1 | H4 | 172.1° | 55.0° |
| C | C6 | H8 | H9 | 121.5° | 120.1° |
| C6 | C | O | H21 | 180.0° | 60.1° |
| C1 | C | C6 | SE1 | 118.0° | 175.0° |
| C | C1 | SE | H3 | 120.1° | 120.0° |
| C | C1 | SE | H4 | 120.1° | 120.0° |
| C | C1 | SE | C2 | 134.6° | 180.0° |
| C | C1 | H3 | H4 | 119.7° | 120.0° |
| C1 | C | C6 | H8 | 122.5° | 65.0° |
| C1 | C | C6 | H9 | 1.5° | 55.0° |
| C1 | C | O | H21 | 52.7° | 59.9° |
| C6 | SE1 | C7 | C8 | 172.7° | 90.0° |
| C6 | SE1 | C7 | C12 | 11.6° | 90.3° |
| SE1 | C6 | H8 | H9 | 121.4° | 119.9° |
| SE1 | C6 | C | H20 | 122.8° | 55.0° |
| C1 | SE | C2 | C3 | 104.7° | 180.0° |
| SE | C1 | H3 | H4 | 119.7° | 120.1° |
| C1 | SE | C2 | H14 | 15.9° | 60.0° |
| C1 | SE | C2 | H15 | 134.7° | 60.0° |
| SE | C1 | C | H20 | 173.0° | 55.0° |
| SE1 | C7 | C8 | C12 | 175.9° | 179.7° |
| SE1 | C7 | C8 | C9 | 176.4° | 179.7° |
| SE1 | C7 | C12 | C11 | 175.2° | 179.6° |
| SE1 | C7 | C8 | H1 | 3.6° | 0.3° |
| C7 | SE1 | C6 | H8 | 64.6° | 60.0° |
| C7 | SE1 | C6 | H9 | 56.4° | 60.0° |
| SE1 | C7 | C12 | H19 | 4.8° | 0.3° |
| C3 | C2 | SE | H14 | 120.6° | 119.9° |
| C3 | C2 | SE | H15 | 120.6° | 120.1° |
| C2 | C3 | C4 | H10 | 156.8° | 60.1° |
| C2 | C3 | C4 | H11 | 84.6° | 60.0° |
| C2 | C3 | H12 | H13 | 115.0° | 120.0° |
| C3 | C2 | H14 | H15 | 118.1° | 120.0° |
| C2 | SE | C1 | H3 | 105.3° | 60.0° |
| C2 | SE | C1 | H4 | 14.5° | 60.0° |
| SE | C2 | C3 | H12 | 144.7° | 60.0° |
| SE | C2 | C3 | H13 | 27.8° | 60.0° |
| SE | C2 | H14 | H15 | 118.1° | 120.0° |
| C7 | C8 | C9 | H1 | 180.0° | 179.9° |
| C8 | C7 | C12 | C11 | 0.4° | 0.1° |
| C7 | C8 | C9 | C10 | 0.4° | 0.0° |
| C7 | C8 | C9 | H2 | 179.6° | 179.9° |
| C8 | C7 | C12 | H19 | 179.6° | 180.0° |
| C12 | C7 | C8 | C9 | 0.5° | 0.0° |
| C7 | C12 | C11 | H19 | 180.0° | 179.9° |
| C7 | C12 | C11 | C10 | 1.4° | 0.2° |
| C12 | C7 | C8 | H1 | 179.5° | 179.9° |
| C7 | C12 | C11 | H18 | 178.6° | 180.0° |
| C8 | C9 | C10 | C11 | 0.6° | 0.0° |
| C8 | C9 | C10 | H2 | 180.0° | 179.9° |
| C8 | C9 | C10 | S | 179.0° | 180.0° |
| C12 | C11 | C10 | H18 | 180.0° | 179.8° |
| C12 | C11 | C10 | C9 | 1.5° | 0.2° |
| C12 | C11 | C10 | S | 178.1° | 179.9° |
| C11 | C10 | C9 | S | 179.7° | 180.0° |
| C11 | C10 | S | N | 46.0° | 90.0° |
| C11 | C10 | S | O1 | 163.9° | 156.5° |
| C11 | C10 | S | O2 | 72.0° | 23.6° |
| C11 | C10 | C9 | H2 | 179.4° | 180.0° |
| C10 | C11 | C12 | H19 | 178.6° | 179.9° |
| C9 | C10 | S | N | 134.3° | 90.0° |
| C9 | C10 | S | O1 | 16.4° | 23.6° |
| C9 | C10 | S | O2 | 107.7° | 156.4° |
| C10 | C9 | C8 | H1 | 179.6° | 180.0° |
| C9 | C10 | C11 | H18 | 178.5° | 180.0° |
| C10 | S | N | O1 | 115.3° | 113.5° |
| C10 | S | N | O2 | 115.2° | 113.6° |
| C10 | S | O1 | O2 | 117.5° | 122.9° |
| S | C10 | C9 | H2 | 1.0° | 0.0° |
| C10 | S | N | H16 | 180.0° | 0.0° |
| C10 | S | N | H17 | 60.0° | 179.9° |
| S | C10 | C11 | H18 | 1.9° | 0.0° |
| N | S | O1 | O2 | 126.3° | 123.0° |
| S | N | H16 | H17 | 120.0° | 180.0° |
| O1 | S | N | H16 | 64.7° | 113.5° |
| O1 | S | N | H17 | 55.3° | 66.4° |
| O2 | S | N | H16 | 64.9° | 113.5° |
| O2 | S | N | H17 | 175.2° | 66.5° |
| H1 | C8 | C9 | H2 | 0.4° | 0.0° |
| H3 | C1 | C | H20 | 66.9° | 175.0° |
| H4 | C1 | C | H20 | 52.9° | 65.1° |
| H5 | C5 | H6 | H7 | 120.0° | 120.0° |
| H5 | C5 | C4 | H10 | 59.3° | 60.0° |
| H5 | C5 | C4 | H11 | 59.2° | 60.0° |
| H6 | C5 | C4 | H10 | 60.7° | 59.9° |
| H6 | C5 | C4 | H11 | 179.3° | 180.0° |
| H7 | C5 | C4 | H10 | 179.3° | 180.0° |
| H7 | C5 | C4 | H11 | 60.7° | 60.0° |
| H8 | C6 | C | H20 | 3.3° | 175.0° |
| H9 | C6 | C | H20 | 117.7° | 65.0° |
| H10 | C4 | C3 | H12 | 35.2° | 179.9° |
| H10 | C4 | C3 | H13 | 81.7° | 60.0° |
| H11 | C4 | C3 | H12 | 153.8° | 60.1° |
| H11 | C4 | C3 | H13 | 36.9° | 180.0° |
| H12 | C3 | C2 | H14 | 94.7° | 180.0° |
| H12 | C3 | C2 | H15 | 24.1° | 60.1° |
| H13 | C3 | C2 | H14 | 148.4° | 60.0° |
| H13 | C3 | C2 | H15 | 92.8° | 180.0° |
| H18 | C11 | C12 | H19 | 1.4° | 0.1° |
| H20 | C | O | H21 | 63.4° | 179.9° |
