8UJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | S1 | doub | 1.42Å | 1.43Å | |
| O2 | S1 | doub | 1.42Å | 1.43Å | |
| S1 | C1 | sing | 1.81Å | 1.75Å | |
| S1 | N1 | sing | 1.66Å | 1.62Å | |
| N1 | C2 | sing | 1.46Å | 1.46Å | |
| C8 | C9 | sing | 1.55Å | 1.52Å | |
| C8 | C7 | sing | 1.54Å | 1.54Å | |
| C9 | C10 | sing | 1.55Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C6 | N2 | sing | 1.47Å | 1.47Å | |
| C6 | C3 | sing | 1.54Å | 1.53Å | |
| C4 | C3 | sing | 1.55Å | 1.53Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| N2 | C7 | sing | 1.46Å | 1.46Å | |
| N2 | C5 | sing | 1.34Å | 1.34Å | |
| C7 | C11 | sing | 1.54Å | 1.54Å | |
| C10 | C11 | sing | 1.54Å | 1.53Å | |
| C5 | O1 | doub | 1.21Å | 1.21Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | S1 | O2 | 111.1° | 121.0° |
| O3 | S1 | C1 | 109.0° | 110.6° |
| O3 | S1 | N1 | 106.7° | 104.2° |
| O2 | S1 | C1 | 109.7° | 110.6° |
| O2 | S1 | N1 | 109.6° | 104.3° |
| C1 | S1 | N1 | 110.7° | 104.4° |
| S1 | C1 | H11 | 109.5° | 109.4° |
| S1 | C1 | H12 | 109.4° | 109.5° |
| S1 | C1 | H13 | 109.5° | 109.4° |
| S1 | N1 | C2 | 114.2° | 120.0° |
| S1 | N1 | H1 | 108.3° | 120.0° |
| N1 | C2 | C3 | 110.5° | 109.5° |
| C2 | N1 | H1 | 108.3° | 120.0° |
| N1 | C2 | H14 | 109.2° | 109.5° |
| N1 | C2 | H15 | 109.2° | 109.4° |
| C9 | C8 | C7 | 100.7° | 104.2° |
| C8 | C9 | C10 | 104.8° | 102.7° |
| C9 | C8 | H7 | 111.6° | 110.5° |
| C9 | C8 | H8 | 111.6° | 110.5° |
| C8 | C9 | H17 | 110.6° | 110.8° |
| C8 | C9 | H18 | 110.6° | 110.8° |
| C8 | C7 | N2 | 111.5° | 110.0° |
| C8 | C7 | C11 | 101.0° | 106.6° |
| C8 | C7 | H6 | 110.9° | 110.0° |
| C7 | C8 | H7 | 111.6° | 110.5° |
| C7 | C8 | H8 | 111.6° | 110.5° |
| C9 | C10 | C11 | 106.3° | 104.2° |
| C9 | C10 | H9 | 110.3° | 110.5° |
| C9 | C10 | H10 | 110.3° | 110.6° |
| C10 | C9 | H17 | 110.6° | 110.7° |
| C10 | C9 | H18 | 110.7° | 110.7° |
| C2 | C3 | C6 | 113.3° | 110.9° |
| C2 | C3 | C4 | 115.3° | 111.0° |
| C3 | C2 | H14 | 109.2° | 109.5° |
| C3 | C2 | H15 | 109.2° | 109.4° |
| C2 | C3 | H16 | 107.6° | 110.9° |
| N2 | C6 | C3 | 100.3° | 105.5° |
| C6 | N2 | C7 | 122.7° | 124.4° |
| C6 | N2 | C5 | 111.7° | 111.2° |
| N2 | C6 | H4 | 111.7° | 110.2° |
| N2 | C6 | H5 | 111.7° | 110.3° |
| C6 | C3 | C4 | 105.3° | 101.8° |
| C3 | C6 | H4 | 111.7° | 110.2° |
| C3 | C6 | H5 | 111.7° | 110.3° |
| C6 | C3 | H16 | 107.5° | 111.0° |
| C3 | C4 | C5 | 99.6° | 104.2° |
| C3 | C4 | H2 | 111.9° | 110.5° |
| C3 | C4 | H3 | 111.9° | 110.6° |
| C4 | C3 | H16 | 107.5° | 111.0° |
| C4 | C5 | N2 | 111.2° | 110.1° |
| C4 | C5 | O1 | 124.5° | 125.0° |
| C5 | C4 | H2 | 111.9° | 110.5° |
| C5 | C4 | H3 | 111.9° | 110.5° |
| C7 | N2 | C5 | 125.6° | 124.4° |
| N2 | C7 | C11 | 110.2° | 110.0° |
| N2 | C7 | H6 | 112.0° | 110.0° |
| N2 | C5 | O1 | 124.3° | 124.9° |
| C7 | C11 | C10 | 103.8° | 106.6° |
| C11 | C7 | H6 | 110.8° | 110.1° |
| C7 | C11 | H19 | 110.9° | 110.0° |
| C7 | C11 | H20 | 110.9° | 110.1° |
| C11 | C10 | H9 | 110.3° | 110.5° |
| C11 | C10 | H10 | 110.3° | 110.5° |
| C10 | C11 | H19 | 110.9° | 110.0° |
| C10 | C11 | H20 | 110.9° | 110.1° |
| H2 | C4 | H3 | 109.5° | 110.5° |
| H4 | C6 | H5 | 109.5° | 110.2° |
| H7 | C8 | H8 | 109.5° | 110.5° |
| H9 | C10 | H10 | 109.5° | 110.4° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.5° | 109.4° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H14 | C2 | H15 | 109.5° | 109.5° |
| H17 | C9 | H18 | 109.5° | 110.8° |
| H19 | C11 | H20 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | S1 | O2 | C1 | 120.6° | 131.5° |
| O3 | S1 | O2 | N1 | 117.7° | 116.7° |
| O3 | S1 | C1 | N1 | 117.1° | 111.6° |
| O3 | S1 | N1 | C2 | 174.8° | 51.1° |
| O3 | S1 | N1 | H1 | 64.4° | 128.7° |
| O3 | S1 | C1 | H11 | 180.0° | 171.6° |
| O3 | S1 | C1 | H12 | 60.0° | 68.4° |
| O3 | S1 | C1 | H13 | 60.0° | 51.6° |
| O2 | S1 | C1 | N1 | 121.0° | 111.6° |
| O2 | S1 | N1 | C2 | 64.8° | 178.9° |
| O2 | S1 | N1 | H1 | 56.0° | 0.8° |
| O2 | S1 | C1 | H11 | 58.1° | 51.7° |
| O2 | S1 | C1 | H12 | 178.1° | 68.3° |
| O2 | S1 | C1 | H13 | 61.9° | 171.6° |
| C1 | S1 | N1 | C2 | 56.3° | 65.0° |
| C1 | S1 | N1 | H1 | 177.0° | 115.3° |
| S1 | C1 | H11 | H12 | 120.0° | 120.0° |
| S1 | C1 | H11 | H13 | 120.0° | 119.9° |
| S1 | C1 | H12 | H13 | 120.0° | 120.0° |
| S1 | N1 | C2 | H1 | 120.7° | 179.8° |
| S1 | N1 | C2 | C3 | 140.8° | 164.7° |
| N1 | S1 | C1 | H11 | 62.9° | 60.0° |
| N1 | S1 | C1 | H12 | 57.1° | 180.0° |
| N1 | S1 | C1 | H13 | 177.1° | 60.0° |
| S1 | N1 | C2 | H14 | 99.1° | 75.2° |
| S1 | N1 | C2 | H15 | 20.6° | 44.8° |
| N1 | C2 | C3 | H14 | 120.1° | 120.1° |
| N1 | C2 | C3 | H15 | 120.2° | 119.9° |
| N1 | C2 | C3 | C6 | 72.6° | 178.8° |
| N1 | C2 | C3 | C4 | 48.8° | 66.4° |
| N1 | C2 | H14 | H15 | 119.6° | 120.0° |
| N1 | C2 | C3 | H16 | 168.7° | 57.4° |
| C9 | C8 | C7 | H7 | 118.6° | 118.7° |
| C9 | C8 | C7 | H8 | 118.6° | 118.7° |
| C8 | C9 | C10 | H17 | 119.2° | 118.3° |
| C8 | C9 | C10 | H18 | 119.2° | 118.3° |
| C9 | C8 | C7 | N2 | 165.1° | 142.9° |
| C9 | C8 | C7 | C11 | 48.1° | 23.7° |
| C8 | C9 | C10 | C11 | 14.1° | 37.9° |
| C9 | C8 | C7 | H6 | 69.4° | 95.7° |
| C9 | C8 | H7 | H8 | 124.0° | 122.6° |
| C8 | C9 | C10 | H9 | 105.4° | 80.7° |
| C8 | C9 | C10 | H10 | 133.6° | 156.7° |
| C8 | C9 | H17 | H18 | 122.1° | 123.4° |
| C7 | C8 | C9 | C10 | 38.5° | 37.9° |
| C8 | C7 | N2 | C6 | 76.4° | 122.8° |
| C8 | C7 | N2 | C11 | 111.3° | 117.2° |
| C8 | C7 | N2 | H6 | 124.8° | 121.4° |
| C8 | C7 | N2 | C5 | 103.0° | 57.2° |
| C8 | C7 | C11 | H6 | 117.5° | 119.3° |
| C8 | C7 | C11 | C10 | 39.7° | 0.1° |
| C7 | C8 | H7 | H8 | 124.1° | 122.6° |
| C7 | C8 | C9 | H17 | 157.7° | 156.2° |
| C7 | C8 | C9 | H18 | 80.8° | 80.3° |
| C8 | C7 | C11 | H19 | 158.8° | 119.3° |
| C8 | C7 | C11 | H20 | 79.4° | 119.3° |
| C9 | C10 | C11 | C7 | 16.0° | 23.6° |
| C9 | C10 | C11 | H9 | 119.5° | 118.7° |
| C9 | C10 | C11 | H10 | 119.5° | 118.8° |
| C10 | C9 | C8 | H7 | 157.0° | 80.8° |
| C10 | C9 | C8 | H8 | 80.1° | 156.6° |
| C9 | C10 | H9 | H10 | 121.5° | 122.7° |
| C10 | C9 | H17 | H18 | 122.2° | 123.3° |
| C9 | C10 | C11 | H19 | 135.1° | 95.7° |
| C9 | C10 | C11 | H20 | 103.1° | 142.9° |
| C2 | C3 | C6 | N2 | 160.0° | 143.6° |
| C2 | C3 | C6 | C4 | 126.8° | 118.1° |
| C2 | C3 | C6 | H16 | 118.8° | 123.7° |
| C2 | C3 | C4 | H16 | 120.0° | 123.8° |
| C2 | C3 | C4 | C5 | 157.3° | 142.9° |
| C3 | C2 | N1 | H1 | 20.1° | 15.1° |
| C2 | C3 | C4 | H2 | 38.9° | 98.4° |
| C2 | C3 | C4 | H3 | 84.3° | 24.2° |
| C2 | C3 | C6 | H4 | 41.5° | 97.5° |
| C2 | C3 | C6 | H5 | 81.5° | 24.5° |
| C3 | C2 | H14 | H15 | 119.5° | 120.0° |
| N2 | C6 | C3 | H4 | 118.5° | 118.9° |
| N2 | C6 | C3 | H5 | 118.5° | 119.1° |
| N2 | C6 | C3 | C4 | 33.2° | 25.5° |
| C6 | N2 | C5 | C4 | 2.1° | 0.4° |
| C6 | N2 | C7 | C5 | 179.4° | 180.0° |
| C6 | N2 | C7 | C11 | 34.9° | 120.0° |
| C6 | N2 | C5 | O1 | 177.8° | 179.5° |
| N2 | C6 | H4 | H5 | 124.2° | 122.0° |
| C6 | N2 | C7 | H6 | 158.7° | 1.5° |
| N2 | C6 | C3 | H16 | 81.2° | 92.7° |
| C6 | C3 | C4 | H16 | 114.4° | 118.1° |
| C6 | C3 | C4 | C5 | 31.7° | 24.8° |
| C3 | C6 | N2 | C7 | 158.3° | 163.0° |
| C3 | C6 | N2 | C5 | 22.2° | 17.1° |
| C6 | C3 | C4 | H2 | 86.7° | 143.5° |
| C6 | C3 | C4 | H3 | 150.1° | 93.8° |
| C3 | C6 | H4 | H5 | 124.3° | 122.0° |
| C6 | C3 | C2 | H14 | 167.3° | 61.2° |
| C6 | C3 | C2 | H15 | 47.6° | 58.9° |
| C3 | C4 | C5 | H2 | 118.4° | 118.6° |
| C3 | C4 | C5 | H3 | 118.4° | 118.8° |
| C3 | C4 | C5 | N2 | 18.9° | 16.3° |
| C3 | C4 | C5 | O1 | 161.2° | 163.8° |
| C3 | C4 | H2 | H3 | 124.6° | 122.7° |
| C4 | C3 | C6 | H4 | 85.3° | 144.4° |
| C4 | C3 | C6 | H5 | 151.7° | 93.6° |
| C4 | C3 | C2 | H14 | 71.4° | 173.5° |
| C4 | C3 | C2 | H15 | 168.9° | 53.5° |
| C4 | C5 | N2 | C7 | 178.4° | 179.6° |
| C4 | C5 | N2 | O1 | 179.9° | 180.0° |
| C5 | C4 | H2 | H3 | 124.6° | 122.5° |
| C5 | C4 | C3 | H16 | 82.7° | 93.3° |
| N2 | C7 | C11 | H6 | 124.5° | 121.4° |
| N2 | C7 | C11 | C10 | 157.7° | 119.3° |
| C7 | N2 | C5 | O1 | 1.7° | 0.4° |
| C7 | N2 | C6 | H4 | 83.2° | 44.0° |
| C7 | N2 | C6 | H5 | 39.8° | 77.9° |
| N2 | C7 | C8 | H7 | 76.3° | 24.2° |
| N2 | C7 | C8 | H8 | 46.6° | 98.4° |
| N2 | C7 | C11 | H19 | 83.3° | 121.4° |
| N2 | C7 | C11 | H20 | 38.5° | 0.0° |
| C5 | N2 | C7 | C11 | 145.7° | 60.0° |
| N2 | C5 | C4 | H2 | 99.5° | 134.9° |
| N2 | C5 | C4 | H3 | 137.2° | 102.5° |
| C5 | N2 | C6 | H4 | 96.3° | 136.0° |
| C5 | N2 | C6 | H5 | 140.7° | 102.0° |
| C5 | N2 | C7 | H6 | 21.8° | 178.6° |
| C7 | C11 | C10 | H19 | 119.1° | 119.3° |
| C7 | C11 | C10 | H20 | 119.1° | 119.4° |
| C11 | C7 | C8 | H7 | 166.7° | 95.1° |
| C11 | C7 | C8 | H8 | 70.5° | 142.3° |
| C7 | C11 | C10 | H9 | 135.5° | 95.1° |
| C7 | C11 | C10 | H10 | 103.5° | 142.4° |
| C7 | C11 | H19 | H20 | 122.6° | 121.4° |
| C10 | C11 | C7 | H6 | 77.9° | 119.3° |
| C11 | C10 | H9 | H10 | 121.5° | 122.6° |
| C11 | C10 | C9 | H17 | 133.3° | 156.2° |
| C11 | C10 | C9 | H18 | 105.2° | 80.4° |
| C10 | C11 | H19 | H20 | 122.6° | 121.4° |
| O1 | C5 | C4 | H2 | 80.4° | 45.1° |
| O1 | C5 | C4 | H3 | 42.9° | 77.5° |
| H1 | N1 | C2 | H14 | 140.2° | 105.0° |
| H1 | N1 | C2 | H15 | 100.1° | 135.0° |
| H2 | C4 | C3 | H16 | 158.9° | 25.3° |
| H3 | C4 | C3 | H16 | 35.7° | 148.0° |
| H4 | C6 | C3 | H16 | 160.3° | 26.3° |
| H5 | C6 | C3 | H16 | 37.3° | 148.3° |
| H6 | C7 | C8 | H7 | 49.2° | 145.6° |
| H6 | C7 | C8 | H8 | 172.0° | 23.0° |
| H6 | C7 | C11 | H19 | 41.2° | 0.0° |
| H6 | C7 | C11 | H20 | 163.0° | 121.4° |
| H7 | C8 | C9 | H17 | 83.7° | 37.5° |
| H7 | C8 | C9 | H18 | 37.8° | 161.0° |
| H8 | C8 | C9 | H17 | 39.1° | 85.1° |
| H8 | C8 | C9 | H18 | 160.6° | 38.4° |
| H9 | C10 | C9 | H17 | 13.8° | 37.6° |
| H9 | C10 | C9 | H18 | 135.3° | 160.9° |
| H9 | C10 | C11 | H19 | 105.4° | 145.6° |
| H9 | C10 | C11 | H20 | 16.4° | 24.3° |
| H10 | C10 | C9 | H17 | 107.2° | 85.0° |
| H10 | C10 | C9 | H18 | 14.3° | 38.4° |
| H10 | C10 | C11 | H19 | 15.6° | 23.1° |
| H10 | C10 | C11 | H20 | 137.4° | 98.2° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
| H14 | C2 | C3 | H16 | 48.6° | 62.7° |
| H15 | C2 | C3 | H16 | 71.1° | 177.3° |
