HKN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | S | doub | 1.42Å | 1.43Å | |
| O2 | S | doub | 1.42Å | 1.43Å | |
| S | N1 | sing | 1.66Å | 1.62Å | |
| S | C6 | sing | 1.76Å | 1.78Å | |
| N1 | C5 | sing | 1.40Å | 1.42Å | |
| C6 | N3 | sing | 1.34Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.35Å | 1.36Å | Aromatic |
| N3 | C15 | doub | 1.30Å | 1.31Å | Aromatic |
| C7 | N2 | sing | 1.37Å | 1.36Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C1 | sing | 1.40Å | 1.43Å | Aromatic |
| O | C | sing | 1.43Å | 1.42Å | |
| O | C1 | sing | 1.36Å | 1.35Å | |
| C15 | N2 | sing | 1.35Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.49Å | |
| N2 | C8 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | N | doub | 1.32Å | 1.32Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| N | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C17 | sing | 1.48Å | 1.51Å | |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.32Å | 1.38Å | |
| C18 | C19 | sing | 1.50Å | 1.49Å | |
| C17 | C21 | sing | 1.50Å | 1.54Å | |
| C19 | O3 | sing | 1.43Å | 1.42Å | |
| C21 | C20 | sing | 1.53Å | 1.50Å | |
| O3 | C20 | sing | 1.43Å | 1.43Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.08Å | 1.08Å | |
| C12 | H23 | sing | 1.08Å | 1.08Å | |
| C11 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S | O2 | 119.6° | 123.2° |
| O1 | S | N1 | 107.6° | 106.4° |
| O1 | S | C6 | 107.8° | 106.4° |
| O2 | S | N1 | 107.2° | 106.4° |
| O2 | S | C6 | 108.3° | 106.4° |
| N1 | S | C6 | 105.4° | 107.2° |
| S | N1 | C5 | 123.3° | 120.0° |
| S | N1 | H1 | 105.9° | 120.0° |
| S | C6 | N3 | 121.4° | 126.0° |
| S | C6 | C7 | 125.5° | 126.0° |
| N1 | C5 | C4 | 122.1° | 120.4° |
| N1 | C5 | C1 | 119.7° | 120.5° |
| C5 | N1 | H1 | 105.9° | 120.0° |
| N3 | C6 | C7 | 113.1° | 108.0° |
| C6 | N3 | C15 | 103.8° | 109.3° |
| C6 | C7 | N2 | 104.0° | 106.8° |
| C6 | C7 | H3 | 128.0° | 126.6° |
| N3 | C15 | N2 | 111.4° | 108.7° |
| N3 | C15 | C16 | 125.4° | 125.7° |
| C7 | N2 | C15 | 107.7° | 107.2° |
| C7 | N2 | C8 | 124.6° | 126.4° |
| N2 | C7 | H3 | 128.0° | 126.6° |
| C4 | C5 | C1 | 118.0° | 119.1° |
| C5 | C4 | C3 | 119.5° | 118.3° |
| C5 | C4 | H2 | 120.3° | 120.9° |
| C5 | C1 | O | 115.9° | 119.6° |
| C5 | C1 | N | 122.5° | 120.9° |
| C | O | C1 | 118.2° | 117.0° |
| O | C | H16 | 109.5° | 109.5° |
| O | C | H17 | 109.4° | 109.5° |
| O | C | H18 | 109.5° | 109.5° |
| O | C1 | N | 121.5° | 119.6° |
| N2 | C15 | C16 | 123.1° | 125.7° |
| C15 | N2 | C8 | 127.6° | 126.3° |
| C15 | C16 | H19 | 109.5° | 109.4° |
| C15 | C16 | H20 | 109.4° | 109.5° |
| C15 | C16 | H21 | 109.4° | 109.5° |
| N2 | C8 | C9 | 113.8° | 109.5° |
| N2 | C8 | H4 | 108.4° | 109.4° |
| N2 | C8 | H5 | 108.4° | 109.5° |
| C11 | C10 | C9 | 120.8° | 120.0° |
| C10 | C11 | C12 | 120.2° | 120.0° |
| C11 | C10 | H6 | 119.6° | 120.0° |
| C10 | C11 | H24 | 119.9° | 120.0° |
| C10 | C9 | C8 | 120.5° | 120.0° |
| C10 | C9 | C14 | 118.4° | 120.0° |
| C9 | C10 | H6 | 119.6° | 120.0° |
| C11 | C12 | C13 | 119.8° | 120.0° |
| C11 | C12 | H23 | 120.1° | 120.0° |
| C12 | C11 | H24 | 119.9° | 120.0° |
| C4 | C3 | C2 | 117.5° | 119.1° |
| C4 | C3 | C17 | 120.4° | 120.5° |
| C3 | C4 | H2 | 120.2° | 120.8° |
| C1 | N | C2 | 118.0° | 121.9° |
| C8 | C9 | C14 | 120.9° | 120.0° |
| C9 | C8 | H4 | 108.4° | 109.5° |
| C9 | C8 | H5 | 108.4° | 109.5° |
| C9 | C14 | C13 | 120.7° | 120.0° |
| C9 | C14 | H22 | 119.7° | 120.0° |
| C12 | C13 | C14 | 120.2° | 120.0° |
| C12 | C13 | H7 | 119.9° | 120.0° |
| C13 | C12 | H23 | 120.1° | 120.0° |
| N | C2 | C3 | 124.4° | 120.8° |
| N | C2 | H15 | 117.8° | 119.6° |
| C2 | C3 | C17 | 122.1° | 120.5° |
| C3 | C2 | H15 | 117.8° | 119.7° |
| C3 | C17 | C18 | 122.5° | 118.9° |
| C3 | C17 | C21 | 118.4° | 118.8° |
| C14 | C13 | H7 | 119.9° | 120.0° |
| C13 | C14 | H22 | 119.6° | 120.0° |
| C17 | C18 | C19 | 121.5° | 122.6° |
| C18 | C17 | C21 | 119.1° | 122.3° |
| C17 | C18 | H14 | 119.2° | 118.7° |
| C18 | C19 | O3 | 113.0° | 110.2° |
| C18 | C19 | H12 | 108.6° | 109.7° |
| C18 | C19 | H13 | 108.6° | 108.8° |
| C19 | C18 | H14 | 119.2° | 118.7° |
| C17 | C21 | C20 | 109.6° | 109.6° |
| C17 | C21 | H10 | 109.4° | 109.4° |
| C17 | C21 | H11 | 109.4° | 109.5° |
| C19 | O3 | C20 | 111.5° | 113.4° |
| O3 | C19 | H12 | 108.6° | 109.4° |
| O3 | C19 | H13 | 108.6° | 109.4° |
| C21 | C20 | O3 | 109.5° | 108.4° |
| C21 | C20 | H8 | 109.4° | 109.6° |
| C21 | C20 | H9 | 109.5° | 109.6° |
| C20 | C21 | H10 | 109.4° | 109.5° |
| C20 | C21 | H11 | 109.5° | 109.5° |
| O3 | C20 | H8 | 109.5° | 109.6° |
| O3 | C20 | H9 | 109.4° | 109.8° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H8 | C20 | H9 | 109.5° | 109.6° |
| H10 | C21 | H11 | 109.5° | 109.4° |
| H12 | C19 | H13 | 109.5° | 109.4° |
| H16 | C | H17 | 109.5° | 109.4° |
| H16 | C | H18 | 109.5° | 109.5° |
| H17 | C | H18 | 109.5° | 109.5° |
| H19 | C16 | H20 | 109.5° | 109.5° |
| H19 | C16 | H21 | 109.5° | 109.5° |
| H20 | C16 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S | O2 | N1 | 122.7° | 123.0° |
| O1 | S | O2 | C6 | 124.0° | 123.0° |
| O1 | S | N1 | C6 | 114.9° | 113.5° |
| O1 | S | N1 | C5 | 167.0° | 48.6° |
| O1 | S | C6 | N3 | 64.5° | 143.5° |
| O1 | S | C6 | C7 | 112.3° | 36.4° |
| O1 | S | N1 | H1 | 71.1° | 131.8° |
| O2 | S | N1 | C6 | 115.3° | 113.5° |
| O2 | S | N1 | C5 | 63.1° | 178.5° |
| O2 | S | C6 | N3 | 164.7° | 83.5° |
| O2 | S | C6 | C7 | 18.5° | 96.5° |
| O2 | S | N1 | H1 | 58.8° | 1.2° |
| S | N1 | C5 | H1 | 121.9° | 179.7° |
| N1 | S | C6 | N3 | 50.1° | 30.0° |
| N1 | S | C6 | C7 | 133.0° | 150.0° |
| S | N1 | C5 | C4 | 33.7° | 35.3° |
| S | N1 | C5 | C1 | 151.6° | 144.8° |
| C6 | S | N1 | C5 | 52.2° | 65.0° |
| S | C6 | N3 | C7 | 177.2° | 180.0° |
| S | C6 | N3 | C15 | 177.0° | 180.0° |
| S | C6 | C7 | N2 | 177.3° | 180.0° |
| C6 | S | N1 | H1 | 174.0° | 114.7° |
| S | C6 | C7 | H3 | 2.7° | 0.1° |
| N1 | C5 | C4 | C1 | 174.8° | 179.9° |
| N1 | C5 | C1 | O | 12.0° | 0.1° |
| N1 | C5 | C4 | C3 | 173.0° | 179.9° |
| N1 | C5 | C1 | N | 171.3° | 179.4° |
| N1 | C5 | C4 | H2 | 7.0° | 0.4° |
| N3 | C6 | C7 | N2 | 0.2° | 0.0° |
| C6 | N3 | C15 | N2 | 0.6° | 0.1° |
| C6 | N3 | C15 | C16 | 179.9° | 180.0° |
| N3 | C6 | C7 | H3 | 179.8° | 180.0° |
| C7 | C6 | N3 | C15 | 0.2° | 0.0° |
| C6 | C7 | N2 | H3 | 180.0° | 180.0° |
| C6 | C7 | N2 | C15 | 0.6° | 0.0° |
| C6 | C7 | N2 | C8 | 176.7° | 180.0° |
| N3 | C15 | N2 | C7 | 0.8° | 0.0° |
| N3 | C15 | N2 | C16 | 179.5° | 179.9° |
| N3 | C15 | N2 | C8 | 176.4° | 180.0° |
| N3 | C15 | C16 | H19 | 0.0° | 90.0° |
| N3 | C15 | C16 | H20 | 120.0° | 150.0° |
| N3 | C15 | C16 | H21 | 120.0° | 30.0° |
| C7 | N2 | C15 | C8 | 177.1° | 180.0° |
| C7 | N2 | C15 | C16 | 179.8° | 180.0° |
| C7 | N2 | C8 | C9 | 8.9° | 95.0° |
| C7 | N2 | C8 | H4 | 129.5° | 25.0° |
| C7 | N2 | C8 | H5 | 111.8° | 145.0° |
| C4 | C5 | C1 | O | 173.0° | 180.0° |
| C5 | C4 | C3 | H2 | 180.0° | 179.7° |
| C4 | C5 | C1 | N | 3.6° | 0.5° |
| C5 | C4 | C3 | C2 | 0.7° | 0.2° |
| C5 | C4 | C3 | C17 | 178.5° | 179.8° |
| C4 | C5 | N1 | H1 | 88.2° | 145.0° |
| C5 | C1 | O | C | 167.2° | 180.0° |
| C5 | C1 | O | N | 176.7° | 179.5° |
| C1 | C5 | C4 | C3 | 1.8° | 0.0° |
| C5 | C1 | N | C2 | 2.5° | 0.9° |
| C1 | C5 | N1 | H1 | 86.5° | 34.9° |
| C1 | C5 | C4 | H2 | 178.2° | 179.7° |
| C | O | C1 | N | 16.2° | 0.5° |
| O | C | H16 | H17 | 120.0° | 120.0° |
| O | C | H16 | H18 | 120.0° | 120.0° |
| O | C | H17 | H18 | 120.0° | 120.1° |
| O | C1 | N | C2 | 173.9° | 179.6° |
| C1 | O | C | H16 | 180.0° | 180.0° |
| C1 | O | C | H17 | 60.0° | 60.1° |
| C1 | O | C | H18 | 60.0° | 59.9° |
| C15 | N2 | C8 | C9 | 167.8° | 85.0° |
| C15 | N2 | C7 | H3 | 179.4° | 179.9° |
| C15 | N2 | C8 | H4 | 47.2° | 155.1° |
| C15 | N2 | C8 | H5 | 71.6° | 35.0° |
| N2 | C15 | C16 | H19 | 179.4° | 90.1° |
| N2 | C15 | C16 | H20 | 60.6° | 29.9° |
| N2 | C15 | C16 | H21 | 59.4° | 149.9° |
| C16 | C15 | N2 | C8 | 3.1° | 0.1° |
| C15 | C16 | H19 | H20 | 120.0° | 120.0° |
| C15 | C16 | H19 | H21 | 120.0° | 120.0° |
| C15 | C16 | H20 | H21 | 120.0° | 120.0° |
| N2 | C8 | C9 | C10 | 110.4° | 90.0° |
| N2 | C8 | C9 | H4 | 120.7° | 120.0° |
| N2 | C8 | C9 | H5 | 120.6° | 120.0° |
| N2 | C8 | C9 | C14 | 74.3° | 90.0° |
| C8 | N2 | C7 | H3 | 3.3° | 0.0° |
| N2 | C8 | H4 | H5 | 118.0° | 120.0° |
| C11 | C10 | C9 | H6 | 180.0° | 179.8° |
| C10 | C11 | C12 | H24 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 173.3° | 180.0° |
| C11 | C10 | C9 | C14 | 2.1° | 0.0° |
| C10 | C11 | C12 | C13 | 1.4° | 0.0° |
| C10 | C11 | C12 | H23 | 178.6° | 179.9° |
| C9 | C10 | C11 | C12 | 0.5° | 0.0° |
| C10 | C9 | C8 | C14 | 175.3° | 180.0° |
| C10 | C9 | C14 | C13 | 2.0° | 0.0° |
| C10 | C9 | C8 | H4 | 128.9° | 30.0° |
| C10 | C9 | C8 | H5 | 10.2° | 150.0° |
| C10 | C9 | C14 | H22 | 178.0° | 180.0° |
| C9 | C10 | C11 | H24 | 179.6° | 180.0° |
| C11 | C12 | C13 | H23 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 1.6° | 0.0° |
| C12 | C11 | C10 | H6 | 179.6° | 179.7° |
| C11 | C12 | C13 | H7 | 178.5° | 180.0° |
| C4 | C3 | C2 | N | 1.9° | 0.1° |
| C4 | C3 | C2 | C17 | 179.2° | 180.0° |
| C4 | C3 | C17 | C18 | 30.0° | 65.2° |
| C4 | C3 | C17 | C21 | 151.3° | 115.0° |
| C4 | C3 | C2 | H15 | 178.1° | 180.0° |
| C1 | N | C2 | C3 | 0.3° | 0.6° |
| C1 | N | C2 | H15 | 179.7° | 179.4° |
| C8 | C9 | C14 | C13 | 173.4° | 180.0° |
| C9 | C8 | H4 | H5 | 118.0° | 120.0° |
| C8 | C9 | C10 | H6 | 6.7° | 0.3° |
| C8 | C9 | C14 | H22 | 6.6° | 0.0° |
| C9 | C14 | C13 | C12 | 0.2° | 0.0° |
| C9 | C14 | C13 | H22 | 180.0° | 180.0° |
| C14 | C9 | C8 | H4 | 46.4° | 150.0° |
| C14 | C9 | C8 | H5 | 165.1° | 30.0° |
| C14 | C9 | C10 | H6 | 177.9° | 179.7° |
| C9 | C14 | C13 | H7 | 179.8° | 180.0° |
| C12 | C13 | C14 | H7 | 180.0° | 180.0° |
| C12 | C13 | C14 | H22 | 179.9° | 180.0° |
| C13 | C12 | C11 | H24 | 178.6° | 179.9° |
| N | C2 | C3 | H15 | 180.0° | 179.9° |
| N | C2 | C3 | C17 | 177.3° | 179.9° |
| C2 | C3 | C17 | C18 | 149.2° | 114.8° |
| C2 | C3 | C17 | C21 | 29.5° | 65.0° |
| C2 | C3 | C4 | H2 | 179.3° | 179.9° |
| C3 | C17 | C18 | C21 | 178.7° | 179.8° |
| C3 | C17 | C18 | C19 | 175.9° | 179.9° |
| C3 | C17 | C21 | C20 | 156.9° | 163.4° |
| C17 | C3 | C4 | H2 | 1.5° | 0.1° |
| C3 | C17 | C21 | H10 | 83.1° | 76.6° |
| C3 | C17 | C21 | H11 | 36.9° | 43.3° |
| C3 | C17 | C18 | H14 | 4.1° | 0.1° |
| C17 | C3 | C2 | H15 | 2.7° | 0.0° |
| C14 | C13 | C12 | H23 | 178.4° | 179.9° |
| C17 | C18 | C19 | H14 | 180.0° | 180.0° |
| C17 | C18 | C19 | O3 | 14.9° | 15.2° |
| C18 | C17 | C21 | C20 | 21.8° | 16.9° |
| C18 | C17 | C21 | H10 | 98.2° | 103.2° |
| C18 | C17 | C21 | H11 | 141.8° | 137.0° |
| C17 | C18 | C19 | H12 | 105.6° | 135.7° |
| C17 | C18 | C19 | H13 | 135.4° | 104.7° |
| C19 | C18 | C17 | C21 | 2.7° | 0.3° |
| C18 | C19 | O3 | H12 | 120.5° | 120.7° |
| C18 | C19 | O3 | H13 | 120.5° | 119.5° |
| C18 | C19 | O3 | C20 | 48.1° | 50.0° |
| C18 | C19 | H12 | H13 | 118.4° | 119.2° |
| C17 | C21 | C20 | H10 | 120.0° | 120.0° |
| C17 | C21 | C20 | H11 | 120.0° | 120.1° |
| C17 | C21 | C20 | O3 | 53.9° | 48.1° |
| C17 | C21 | C20 | H8 | 173.9° | 167.7° |
| C17 | C21 | C20 | H9 | 66.1° | 71.9° |
| C17 | C21 | H10 | H11 | 119.9° | 119.9° |
| C21 | C17 | C18 | H14 | 177.3° | 179.7° |
| C19 | O3 | C20 | C21 | 69.9° | 68.4° |
| C19 | O3 | C20 | H8 | 170.0° | 171.9° |
| C19 | O3 | C20 | H9 | 50.1° | 51.4° |
| O3 | C19 | H12 | H13 | 118.4° | 119.8° |
| O3 | C19 | C18 | H14 | 165.1° | 164.8° |
| C21 | C20 | O3 | H8 | 120.0° | 119.7° |
| C21 | C20 | O3 | H9 | 120.0° | 119.8° |
| C21 | C20 | H8 | H9 | 120.0° | 120.4° |
| C20 | C21 | H10 | H11 | 120.0° | 120.0° |
| O3 | C20 | H8 | H9 | 120.0° | 120.7° |
| O3 | C20 | C21 | H10 | 66.2° | 72.0° |
| O3 | C20 | C21 | H11 | 173.9° | 168.1° |
| C20 | O3 | C19 | H12 | 72.4° | 170.7° |
| C20 | O3 | C19 | H13 | 168.6° | 69.6° |
| H6 | C10 | C11 | H24 | 0.4° | 0.2° |
| H7 | C13 | C14 | H22 | 0.2° | 0.0° |
| H7 | C13 | C12 | H23 | 1.6° | 0.1° |
| H8 | C20 | C21 | H10 | 53.9° | 47.7° |
| H8 | C20 | C21 | H11 | 66.1° | 72.2° |
| H9 | C20 | C21 | H10 | 173.8° | 168.1° |
| H9 | C20 | C21 | H11 | 53.9° | 48.2° |
| H12 | C19 | C18 | H14 | 74.4° | 44.3° |
| H13 | C19 | C18 | H14 | 44.6° | 75.2° |
| H16 | C | H17 | H18 | 120.0° | 120.0° |
| H19 | C16 | H20 | H21 | 120.0° | 120.1° |
| H23 | C12 | C11 | H24 | 1.4° | 0.0° |
