HKK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | S | doub | 1.42Å | 1.43Å | |
| O | S | doub | 1.42Å | 1.43Å | |
| S | C | sing | 1.81Å | 1.75Å | |
| S | N | sing | 1.66Å | 1.63Å | |
| N | C1 | sing | 1.40Å | 1.43Å | |
| CL | C5 | sing | 1.74Å | 1.74Å | |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | N1 | doub | 1.32Å | 1.32Å | Aromatic |
| N1 | C4 | sing | 1.32Å | 1.33Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C6 | sing | 1.48Å | 1.50Å | |
| C7 | C6 | doub | 1.32Å | 1.38Å | |
| C7 | C8 | sing | 1.50Å | 1.49Å | |
| C6 | C10 | sing | 1.50Å | 1.53Å | |
| C8 | O2 | sing | 1.43Å | 1.42Å | |
| C10 | C9 | sing | 1.53Å | 1.49Å | |
| O2 | C9 | sing | 1.43Å | 1.44Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S | O | 118.7° | 121.0° |
| O1 | S | C | 108.3° | 110.5° |
| O1 | S | N | 106.1° | 104.3° |
| O | S | C | 108.4° | 110.5° |
| O | S | N | 108.3° | 104.3° |
| C | S | N | 106.4° | 104.5° |
| S | C | H8 | 109.5° | 109.4° |
| S | C | H9 | 109.4° | 109.5° |
| S | C | H10 | 109.5° | 109.5° |
| S | N | C1 | 129.1° | 120.0° |
| S | N | H7 | 104.4° | 120.0° |
| N | C1 | C2 | 122.7° | 120.5° |
| N | C1 | C5 | 121.2° | 120.4° |
| C1 | N | H7 | 104.4° | 120.0° |
| CL | C5 | C1 | 119.1° | 119.5° |
| CL | C5 | N1 | 115.5° | 119.6° |
| C2 | C1 | C5 | 116.1° | 119.1° |
| C1 | C2 | C3 | 119.7° | 118.2° |
| C1 | C2 | H11 | 120.2° | 120.9° |
| C1 | C5 | N1 | 125.3° | 120.9° |
| C2 | C3 | C4 | 117.9° | 119.0° |
| C2 | C3 | C6 | 121.1° | 120.5° |
| C3 | C2 | H11 | 120.1° | 120.9° |
| C5 | N1 | C4 | 117.3° | 121.9° |
| N1 | C4 | C3 | 123.6° | 120.8° |
| N1 | C4 | H1 | 118.2° | 119.6° |
| C4 | C3 | C6 | 121.0° | 120.5° |
| C3 | C4 | H1 | 118.2° | 119.6° |
| C3 | C6 | C7 | 123.7° | 118.8° |
| C3 | C6 | C10 | 116.1° | 118.9° |
| C6 | C7 | C8 | 120.2° | 122.6° |
| C7 | C6 | C10 | 120.2° | 122.3° |
| C6 | C7 | H2 | 119.9° | 118.7° |
| C7 | C8 | O2 | 112.7° | 110.2° |
| C8 | C7 | H2 | 119.9° | 118.7° |
| C7 | C8 | H3 | 108.7° | 109.3° |
| C7 | C8 | H4 | 108.7° | 109.4° |
| C6 | C10 | C9 | 111.7° | 109.6° |
| C6 | C10 | H5 | 108.9° | 109.5° |
| C6 | C10 | H6 | 108.9° | 109.4° |
| C8 | O2 | C9 | 111.3° | 113.1° |
| O2 | C8 | H3 | 108.7° | 109.3° |
| O2 | C8 | H4 | 108.7° | 109.4° |
| C10 | C9 | O2 | 110.0° | 108.5° |
| C9 | C10 | H5 | 108.9° | 109.5° |
| C9 | C10 | H6 | 108.9° | 109.4° |
| C10 | C9 | H12 | 109.4° | 109.7° |
| C10 | C9 | H13 | 109.3° | 109.6° |
| O2 | C9 | H12 | 109.3° | 109.6° |
| O2 | C9 | H13 | 109.4° | 109.8° |
| H3 | C8 | H4 | 109.4° | 109.3° |
| H5 | C10 | H6 | 109.5° | 109.4° |
| H8 | C | H9 | 109.5° | 109.5° |
| H8 | C | H10 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
| H12 | C9 | H13 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S | O | C | 124.1° | 131.5° |
| O1 | S | O | N | 120.8° | 116.8° |
| O1 | S | C | N | 113.7° | 111.6° |
| O1 | S | N | C1 | 170.8° | 55.8° |
| O1 | S | N | H7 | 48.3° | 124.2° |
| O1 | S | C | H8 | 180.0° | 171.6° |
| O1 | S | C | H9 | 60.0° | 68.4° |
| O1 | S | C | H10 | 60.0° | 51.6° |
| O | S | C | N | 116.3° | 111.6° |
| O | S | N | C1 | 42.5° | 176.3° |
| O | S | N | H7 | 80.1° | 3.7° |
| O | S | C | H8 | 50.0° | 51.6° |
| O | S | C | H9 | 170.0° | 68.4° |
| O | S | C | H10 | 70.0° | 171.7° |
| C | S | N | C1 | 73.9° | 60.3° |
| C | S | N | H7 | 163.5° | 119.8° |
| S | C | H8 | H9 | 120.0° | 120.0° |
| S | C | H8 | H10 | 120.0° | 120.0° |
| S | C | H9 | H10 | 120.0° | 120.0° |
| S | N | C1 | H7 | 122.5° | 180.0° |
| S | N | C1 | C2 | 3.3° | 35.5° |
| S | N | C1 | C5 | 177.2° | 144.5° |
| N | S | C | H8 | 66.3° | 60.0° |
| N | S | C | H9 | 53.7° | 180.0° |
| N | S | C | H10 | 173.7° | 60.0° |
| N | C1 | C5 | CL | 4.3° | 0.0° |
| N | C1 | C2 | C5 | 179.5° | 180.0° |
| N | C1 | C2 | C3 | 179.8° | 180.0° |
| N | C1 | C5 | N1 | 178.8° | 179.9° |
| N | C1 | C2 | H11 | 0.2° | 0.0° |
| CL | C5 | C1 | C2 | 175.2° | 180.0° |
| CL | C5 | C1 | N1 | 176.8° | 179.9° |
| CL | C5 | N1 | C4 | 175.8° | 179.9° |
| C1 | C2 | C3 | H11 | 180.0° | 180.0° |
| C2 | C1 | C5 | N1 | 1.7° | 0.1° |
| C1 | C2 | C3 | C4 | 0.7° | 0.0° |
| C1 | C2 | C3 | C6 | 179.7° | 179.9° |
| C2 | C1 | N | H7 | 125.9° | 144.5° |
| C5 | C1 | C2 | C3 | 0.6° | 0.0° |
| C1 | C5 | N1 | C4 | 1.2° | 0.0° |
| C5 | C1 | N | H7 | 54.6° | 35.5° |
| C5 | C1 | C2 | H11 | 179.4° | 180.0° |
| C2 | C3 | C4 | N1 | 1.3° | 0.1° |
| C2 | C3 | C4 | C6 | 179.0° | 179.9° |
| C2 | C3 | C6 | C7 | 23.0° | 64.8° |
| C2 | C3 | C6 | C10 | 157.1° | 115.0° |
| C2 | C3 | C4 | H1 | 178.7° | 180.0° |
| C5 | N1 | C4 | C3 | 0.4° | 0.1° |
| C5 | N1 | C4 | H1 | 179.6° | 180.0° |
| N1 | C4 | C3 | H1 | 180.0° | 179.9° |
| N1 | C4 | C3 | C6 | 179.7° | 180.0° |
| C4 | C3 | C6 | C7 | 158.0° | 115.3° |
| C4 | C3 | C6 | C10 | 21.9° | 64.9° |
| C4 | C3 | C2 | H11 | 179.3° | 179.9° |
| C3 | C6 | C7 | C10 | 179.9° | 179.7° |
| C3 | C6 | C7 | C8 | 178.3° | 179.9° |
| C3 | C6 | C10 | C9 | 164.6° | 163.6° |
| C6 | C3 | C4 | H1 | 0.4° | 0.1° |
| C3 | C6 | C7 | H2 | 1.7° | 0.1° |
| C3 | C6 | C10 | H5 | 75.1° | 76.3° |
| C3 | C6 | C10 | H6 | 44.3° | 43.6° |
| C6 | C3 | C2 | H11 | 0.3° | 0.0° |
| C6 | C7 | C8 | H2 | 180.0° | 180.0° |
| C6 | C7 | C8 | O2 | 19.6° | 15.5° |
| C7 | C6 | C10 | C9 | 15.3° | 16.6° |
| C6 | C7 | C8 | H3 | 100.9° | 104.6° |
| C6 | C7 | C8 | H4 | 140.0° | 135.8° |
| C7 | C6 | C10 | H5 | 105.0° | 103.4° |
| C7 | C6 | C10 | H6 | 135.6° | 136.7° |
| C8 | C7 | C6 | C10 | 1.5° | 0.3° |
| C7 | C8 | O2 | H3 | 120.5° | 120.1° |
| C7 | C8 | O2 | H4 | 120.5° | 120.3° |
| C7 | C8 | O2 | C9 | 52.8° | 50.3° |
| C7 | C8 | H3 | H4 | 118.6° | 119.7° |
| C6 | C10 | C9 | H5 | 120.3° | 120.1° |
| C6 | C10 | C9 | H6 | 120.3° | 120.0° |
| C6 | C10 | C9 | O2 | 46.9° | 48.0° |
| C10 | C6 | C7 | H2 | 178.4° | 179.7° |
| C6 | C10 | H5 | H6 | 119.0° | 119.9° |
| C6 | C10 | C9 | H12 | 167.0° | 167.8° |
| C6 | C10 | C9 | H13 | 73.2° | 71.8° |
| C8 | O2 | C9 | C10 | 68.1° | 68.6° |
| O2 | C8 | C7 | H2 | 160.4° | 164.5° |
| O2 | C8 | H3 | H4 | 118.5° | 119.7° |
| C8 | O2 | C9 | H12 | 171.8° | 171.6° |
| C8 | O2 | C9 | H13 | 52.0° | 51.2° |
| C10 | C9 | O2 | H12 | 120.1° | 119.8° |
| C10 | C9 | O2 | H13 | 120.1° | 119.8° |
| C9 | C10 | H5 | H6 | 119.0° | 119.9° |
| C10 | C9 | H12 | H13 | 119.8° | 120.4° |
| C9 | O2 | C8 | H3 | 67.7° | 69.8° |
| C9 | O2 | C8 | H4 | 173.3° | 170.6° |
| O2 | C9 | C10 | H5 | 73.4° | 72.0° |
| O2 | C9 | C10 | H6 | 167.2° | 168.1° |
| O2 | C9 | H12 | H13 | 119.8° | 120.6° |
| H2 | C7 | C8 | H3 | 79.1° | 75.4° |
| H2 | C7 | C8 | H4 | 39.9° | 44.2° |
| H5 | C10 | C9 | H12 | 46.6° | 47.7° |
| H5 | C10 | C9 | H13 | 166.5° | 168.1° |
| H6 | C10 | C9 | H12 | 72.7° | 72.2° |
| H6 | C10 | C9 | H13 | 47.1° | 48.2° |
| H8 | C | H9 | H10 | 120.0° | 120.0° |
