HYS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | S21 | sing | 1.81Å | 1.78Å | |
| N09 | C10 | sing | 1.47Å | 1.46Å | |
| N09 | C08 | sing | 1.47Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C08 | C07 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | O25 | sing | 1.43Å | 1.40Å | |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| C19 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| S21 | O24 | doub | 1.42Å | 1.46Å | |
| S21 | O23 | doub | 1.42Å | 1.46Å | |
| S21 | N20 | sing | 1.66Å | 1.71Å | |
| C12 | O13 | sing | 1.43Å | 1.44Å | |
| C04 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| N20 | C17 | sing | 1.40Å | 1.47Å | |
| C17 | C16 | doub | 1.39Å | 1.37Å | Aromatic |
| C07 | C05 | sing | 1.51Å | 1.56Å | |
| C14 | O13 | sing | 1.36Å | 1.39Å | |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.37Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.36Å | Aromatic |
| C02 | CL1 | sing | 1.74Å | 1.75Å | |
| C02 | C01 | doub | 1.38Å | 1.37Å | Aromatic |
| C06 | C01 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | CL2 | sing | 1.74Å | 1.74Å | |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.08Å | 1.08Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| N09 | H8 | sing | 1.01Å | 1.00Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| N20 | H19 | sing | 0.97Å | 1.00Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| O25 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | S21 | O24 | 111.5° | 110.5° |
| C22 | S21 | O23 | 111.2° | 110.6° |
| C22 | S21 | N20 | 110.2° | 104.5° |
| S21 | C22 | H20 | 109.5° | 109.5° |
| S21 | C22 | H21 | 109.5° | 109.5° |
| S21 | C22 | H22 | 109.5° | 109.5° |
| C10 | N09 | C08 | 109.9° | 111.0° |
| N09 | C10 | C11 | 109.8° | 109.5° |
| C10 | N09 | H8 | 109.3° | 111.0° |
| N09 | C10 | H10 | 109.4° | 109.5° |
| N09 | C10 | H11 | 109.4° | 109.4° |
| N09 | C08 | C07 | 110.5° | 109.5° |
| N09 | C08 | H6 | 109.2° | 109.5° |
| N09 | C08 | H7 | 109.2° | 109.5° |
| C08 | N09 | H8 | 109.4° | 111.0° |
| C10 | C11 | C12 | 109.4° | 109.4° |
| C10 | C11 | O25 | 109.7° | 109.5° |
| C11 | C10 | H10 | 109.4° | 109.5° |
| C11 | C10 | H11 | 109.4° | 109.5° |
| C10 | C11 | H12 | 108.8° | 109.5° |
| C08 | C07 | C05 | 112.4° | 109.5° |
| C08 | C07 | H4 | 108.7° | 109.5° |
| C08 | C07 | H5 | 108.8° | 109.4° |
| C07 | C08 | H6 | 109.2° | 109.5° |
| C07 | C08 | H7 | 109.2° | 109.4° |
| C12 | C11 | O25 | 109.4° | 109.5° |
| C11 | C12 | O13 | 107.9° | 109.5° |
| C12 | C11 | H12 | 108.8° | 109.5° |
| C11 | C12 | H13 | 109.9° | 109.5° |
| C11 | C12 | H14 | 109.9° | 109.5° |
| O25 | C11 | H12 | 110.8° | 109.5° |
| C11 | O25 | H23 | 109.5° | 114.0° |
| C19 | C18 | C17 | 119.7° | 120.0° |
| C18 | C19 | C14 | 119.9° | 120.0° |
| C19 | C18 | H17 | 120.2° | 120.0° |
| C18 | C19 | H18 | 120.0° | 120.0° |
| C18 | C17 | N20 | 120.2° | 120.0° |
| C18 | C17 | C16 | 120.3° | 120.0° |
| C17 | C18 | H17 | 120.1° | 120.0° |
| C19 | C14 | O13 | 120.5° | 120.0° |
| C19 | C14 | C15 | 120.0° | 120.0° |
| C14 | C19 | H18 | 120.1° | 120.0° |
| O24 | S21 | O23 | 101.7° | 121.1° |
| O24 | S21 | N20 | 111.0° | 104.2° |
| O23 | S21 | N20 | 111.1° | 104.3° |
| S21 | N20 | C17 | 120.1° | 120.0° |
| S21 | N20 | H19 | 106.8° | 120.0° |
| C12 | O13 | C14 | 114.7° | 117.0° |
| O13 | C12 | H13 | 109.9° | 109.4° |
| O13 | C12 | H14 | 109.8° | 109.4° |
| C03 | C04 | C05 | 119.8° | 120.0° |
| C04 | C03 | C02 | 119.6° | 120.0° |
| C04 | C03 | H1 | 120.2° | 120.0° |
| C03 | C04 | H2 | 120.1° | 120.0° |
| C04 | C05 | C07 | 120.4° | 119.9° |
| C04 | C05 | C06 | 120.0° | 120.0° |
| C05 | C04 | H2 | 120.1° | 120.0° |
| N20 | C17 | C16 | 119.5° | 120.0° |
| C17 | N20 | H19 | 106.8° | 120.0° |
| C17 | C16 | C15 | 119.9° | 120.0° |
| C17 | C16 | H16 | 120.0° | 120.0° |
| C07 | C05 | C06 | 119.6° | 120.0° |
| C05 | C07 | H4 | 108.7° | 109.5° |
| C05 | C07 | H5 | 108.7° | 109.5° |
| O13 | C14 | C15 | 119.5° | 119.9° |
| C14 | C15 | C16 | 120.1° | 120.0° |
| C14 | C15 | H15 | 120.0° | 120.0° |
| C03 | C02 | CL1 | 120.6° | 120.0° |
| C03 | C02 | C01 | 120.2° | 119.9° |
| C02 | C03 | H1 | 120.2° | 120.0° |
| C05 | C06 | C01 | 119.7° | 120.0° |
| C05 | C06 | H3 | 120.1° | 120.0° |
| CL1 | C02 | C01 | 119.1° | 120.1° |
| C02 | C01 | C06 | 120.6° | 120.0° |
| C02 | C01 | CL2 | 119.1° | 120.0° |
| C06 | C01 | CL2 | 120.3° | 120.0° |
| C01 | C06 | H3 | 120.1° | 120.0° |
| C16 | C15 | H15 | 119.9° | 119.9° |
| C15 | C16 | H16 | 120.1° | 120.0° |
| H4 | C07 | H5 | 109.5° | 109.4° |
| H6 | C08 | H7 | 109.5° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.5° |
| H13 | C12 | H14 | 109.5° | 109.4° |
| H20 | C22 | H21 | 109.5° | 109.5° |
| H20 | C22 | H22 | 109.4° | 109.5° |
| H21 | C22 | H22 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | S21 | O24 | O23 | 118.5° | 131.5° |
| C22 | S21 | O24 | N20 | 123.3° | 111.7° |
| C22 | S21 | O23 | N20 | 123.1° | 111.8° |
| C22 | S21 | N20 | C17 | 55.1° | 64.2° |
| C22 | S21 | N20 | H19 | 176.6° | 115.7° |
| S21 | C22 | H20 | H21 | 120.0° | 120.0° |
| S21 | C22 | H20 | H22 | 120.0° | 120.0° |
| S21 | C22 | H21 | H22 | 120.0° | 120.0° |
| C10 | N09 | C08 | H8 | 120.0° | 123.9° |
| N09 | C10 | C11 | H10 | 120.0° | 120.0° |
| N09 | C10 | C11 | H11 | 120.1° | 120.0° |
| C10 | N09 | C08 | C07 | 77.6° | 180.0° |
| N09 | C10 | C11 | C12 | 164.5° | 180.0° |
| N09 | C10 | C11 | O25 | 75.5° | 60.0° |
| C10 | N09 | C08 | H6 | 162.2° | 59.9° |
| C10 | N09 | C08 | H7 | 42.5° | 60.0° |
| N09 | C10 | H10 | H11 | 119.8° | 120.0° |
| N09 | C10 | C11 | H12 | 45.8° | 60.0° |
| C08 | N09 | C10 | C11 | 42.6° | 180.0° |
| N09 | C08 | C07 | H6 | 120.1° | 120.1° |
| N09 | C08 | C07 | H7 | 120.1° | 120.0° |
| N09 | C08 | C07 | C05 | 128.9° | 179.9° |
| N09 | C08 | C07 | H4 | 110.7° | 59.9° |
| N09 | C08 | C07 | H5 | 8.5° | 60.0° |
| N09 | C08 | H6 | H7 | 119.5° | 120.0° |
| C08 | N09 | C10 | H10 | 162.6° | 60.0° |
| C08 | N09 | C10 | H11 | 77.5° | 60.1° |
| C10 | C11 | C12 | O25 | 120.2° | 120.0° |
| C10 | C11 | C12 | H12 | 118.7° | 120.0° |
| C10 | C11 | O25 | H12 | 120.1° | 120.0° |
| C10 | C11 | C12 | O13 | 136.8° | 175.0° |
| C11 | C10 | N09 | H8 | 162.6° | 56.0° |
| C11 | C10 | H10 | H11 | 119.8° | 120.0° |
| C10 | C11 | C12 | H13 | 103.5° | 55.0° |
| C10 | C11 | C12 | H14 | 17.1° | 65.0° |
| C10 | C11 | O25 | H23 | 180.0° | 59.9° |
| C08 | C07 | C05 | C04 | 96.4° | 90.0° |
| C08 | C07 | C05 | H4 | 120.4° | 120.0° |
| C08 | C07 | C05 | H5 | 120.4° | 120.0° |
| C08 | C07 | C05 | C06 | 86.1° | 89.8° |
| C08 | C07 | H4 | H5 | 118.7° | 119.9° |
| C07 | C08 | H6 | H7 | 119.6° | 119.9° |
| C07 | C08 | N09 | H8 | 42.4° | 56.1° |
| C12 | C11 | O25 | H12 | 119.9° | 120.0° |
| C11 | C12 | O13 | H13 | 119.8° | 120.1° |
| C11 | C12 | O13 | H14 | 119.8° | 120.0° |
| C11 | C12 | O13 | C14 | 150.2° | 180.0° |
| C12 | C11 | C10 | H10 | 44.5° | 60.0° |
| C12 | C11 | C10 | H11 | 75.4° | 60.0° |
| C11 | C12 | H13 | H14 | 120.8° | 120.0° |
| C12 | C11 | O25 | H23 | 60.0° | 60.0° |
| O25 | C11 | C12 | O13 | 16.6° | 65.0° |
| O25 | C11 | C10 | H10 | 164.5° | 180.0° |
| O25 | C11 | C10 | H11 | 44.6° | 60.0° |
| O25 | C11 | C12 | H13 | 136.3° | 175.0° |
| O25 | C11 | C12 | H14 | 103.1° | 55.0° |
| C19 | C18 | C17 | H17 | 180.0° | 179.5° |
| C18 | C19 | C14 | H18 | 180.0° | 179.5° |
| C19 | C18 | C17 | N20 | 178.9° | 179.8° |
| C19 | C18 | C17 | C16 | 2.8° | 0.2° |
| C18 | C19 | C14 | O13 | 179.8° | 179.8° |
| C18 | C19 | C14 | C15 | 0.0° | 0.5° |
| C17 | C18 | C19 | C14 | 1.3° | 0.5° |
| C18 | C17 | N20 | S21 | 69.5° | 75.2° |
| C18 | C17 | N20 | C16 | 178.3° | 180.0° |
| C18 | C17 | C16 | C15 | 2.9° | 0.0° |
| C18 | C17 | C16 | H16 | 177.1° | 180.0° |
| C17 | C18 | C19 | H18 | 178.7° | 180.0° |
| C18 | C17 | N20 | H19 | 169.0° | 104.9° |
| C19 | C14 | O13 | C12 | 14.2° | 0.3° |
| C19 | C14 | O13 | C15 | 179.8° | 179.7° |
| C19 | C14 | C15 | C16 | 0.2° | 0.3° |
| C19 | C14 | C15 | H15 | 179.8° | 179.8° |
| C14 | C19 | C18 | H17 | 178.7° | 180.0° |
| O24 | S21 | O23 | N20 | 118.1° | 116.7° |
| O24 | S21 | N20 | C17 | 179.1° | 51.9° |
| O24 | S21 | N20 | H19 | 59.4° | 128.2° |
| O24 | S21 | C22 | H20 | 180.0° | 56.5° |
| O24 | S21 | C22 | H21 | 60.0° | 176.5° |
| O24 | S21 | C22 | H22 | 60.0° | 63.5° |
| O23 | S21 | N20 | C17 | 68.6° | 179.7° |
| O23 | S21 | N20 | H19 | 52.9° | 0.4° |
| O23 | S21 | C22 | H20 | 67.3° | 166.7° |
| O23 | S21 | C22 | H21 | 172.6° | 46.7° |
| O23 | S21 | C22 | H22 | 52.7° | 73.3° |
| S21 | N20 | C17 | H19 | 121.5° | 179.9° |
| S21 | N20 | C17 | C16 | 108.9° | 104.7° |
| N20 | S21 | C22 | H20 | 56.3° | 55.0° |
| N20 | S21 | C22 | H21 | 63.7° | 64.9° |
| N20 | S21 | C22 | H22 | 176.3° | 175.1° |
| C12 | O13 | C14 | C15 | 165.6° | 180.0° |
| O13 | C12 | C11 | H12 | 104.5° | 55.0° |
| O13 | C12 | H13 | H14 | 120.7° | 119.9° |
| C03 | C04 | C05 | H2 | 180.0° | 180.0° |
| C03 | C04 | C05 | C07 | 179.4° | 180.0° |
| C04 | C03 | C02 | H1 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 1.9° | 0.2° |
| C04 | C03 | C02 | CL1 | 179.0° | 180.0° |
| C04 | C03 | C02 | C01 | 2.5° | 0.0° |
| C04 | C05 | C07 | C06 | 177.5° | 179.8° |
| C05 | C04 | C03 | C02 | 0.7° | 0.1° |
| C04 | C05 | C06 | C01 | 2.6° | 0.5° |
| C05 | C04 | C03 | H1 | 179.3° | 179.9° |
| C04 | C05 | C06 | H3 | 177.4° | 180.0° |
| C04 | C05 | C07 | H4 | 143.2° | 150.0° |
| C04 | C05 | C07 | H5 | 24.0° | 30.0° |
| N20 | C17 | C16 | C15 | 178.7° | 180.0° |
| N20 | C17 | C16 | H16 | 1.3° | 0.0° |
| N20 | C17 | C18 | H17 | 1.1° | 0.3° |
| C17 | C16 | C15 | C14 | 1.7° | 0.0° |
| C17 | C16 | C15 | H16 | 180.0° | 180.0° |
| C17 | C16 | C15 | H15 | 178.3° | 180.0° |
| C16 | C17 | C18 | H17 | 177.2° | 179.8° |
| C16 | C17 | N20 | H19 | 12.6° | 75.2° |
| C07 | C05 | C06 | C01 | 179.8° | 179.7° |
| C07 | C05 | C04 | H2 | 0.6° | 0.0° |
| C07 | C05 | C06 | H3 | 0.2° | 0.2° |
| C05 | C07 | H4 | H5 | 118.7° | 120.0° |
| C05 | C07 | C08 | H6 | 8.8° | 60.0° |
| C05 | C07 | C08 | H7 | 110.9° | 60.0° |
| O13 | C14 | C15 | C16 | 180.0° | 180.0° |
| C14 | O13 | C12 | H13 | 30.4° | 59.9° |
| C14 | O13 | C12 | H14 | 90.0° | 60.0° |
| O13 | C14 | C15 | H15 | 0.0° | 0.1° |
| O13 | C14 | C19 | H18 | 0.2° | 0.3° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | H16 | 178.3° | 179.9° |
| C15 | C14 | C19 | H18 | 179.9° | 180.0° |
| C03 | C02 | CL1 | C01 | 178.5° | 180.0° |
| C03 | C02 | C01 | C06 | 1.8° | 0.2° |
| C03 | C02 | C01 | CL2 | 179.7° | 180.0° |
| C02 | C03 | C04 | H2 | 179.3° | 180.0° |
| C05 | C06 | C01 | C02 | 0.8° | 0.5° |
| C05 | C06 | C01 | H3 | 180.0° | 179.5° |
| C05 | C06 | C01 | CL2 | 177.1° | 179.8° |
| C06 | C05 | C04 | H2 | 178.1° | 179.8° |
| C06 | C05 | C07 | H4 | 34.4° | 30.2° |
| C06 | C05 | C07 | H5 | 153.5° | 150.2° |
| CL1 | C02 | C01 | C06 | 179.7° | 179.8° |
| CL1 | C02 | C01 | CL2 | 1.7° | 0.0° |
| CL1 | C02 | C03 | H1 | 1.0° | 0.1° |
| C02 | C01 | C06 | CL2 | 177.9° | 179.8° |
| C01 | C02 | C03 | H1 | 177.5° | 179.9° |
| C02 | C01 | C06 | H3 | 179.2° | 180.0° |
| CL2 | C01 | C06 | H3 | 2.9° | 0.3° |
| H1 | C03 | C04 | H2 | 0.7° | 0.1° |
| H4 | C07 | C08 | H6 | 129.2° | 180.0° |
| H4 | C07 | C08 | H7 | 9.5° | 60.0° |
| H5 | C07 | C08 | H6 | 111.6° | 60.1° |
| H5 | C07 | C08 | H7 | 128.6° | 180.0° |
| H6 | C08 | N09 | H8 | 77.7° | 64.0° |
| H7 | C08 | N09 | H8 | 162.6° | 176.0° |
| H8 | N09 | C10 | H10 | 77.3° | 63.9° |
| H8 | N09 | C10 | H11 | 42.6° | 176.0° |
| H10 | C10 | C11 | H12 | 74.2° | 60.0° |
| H11 | C10 | C11 | H12 | 165.9° | 180.0° |
| H12 | C11 | C12 | H13 | 15.2° | 65.0° |
| H12 | C11 | C12 | H14 | 135.7° | 175.0° |
| H12 | C11 | O25 | H23 | 59.9° | 180.0° |
| H15 | C15 | C16 | H16 | 1.7° | 0.0° |
| H17 | C18 | C19 | H18 | 1.3° | 0.5° |
| H20 | C22 | H21 | H22 | 119.9° | 120.0° |
