3LJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O8 | S | doub | 1.42Å | 1.45Å | |
| O7 | S | doub | 1.42Å | 1.38Å | |
| S | O9 | sing | 1.52Å | 1.61Å | |
| S | O6 | sing | 1.52Å | 1.59Å | |
| C6 | O6 | sing | 1.43Å | 1.44Å | |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| C5 | O5 | sing | 1.43Å | 1.47Å | |
| C5 | C4 | sing | 1.53Å | 1.56Å | |
| O5 | C1 | sing | 1.43Å | 1.44Å | |
| O4 | C4 | sing | 1.43Å | 1.44Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| C1 | O1 | sing | 1.43Å | 1.40Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C3 | O3 | sing | 1.43Å | 1.45Å | |
| C2 | N2 | sing | 1.47Å | 1.45Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| N2 | HN2 | sing | 1.01Å | 1.00Å | |
| N2 | H12 | sing | 1.01Å | 1.00Å | |
| O9 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O8 | S | O7 | 112.7° | 123.2° |
| O8 | S | O9 | 115.2° | 106.4° |
| O8 | S | O6 | 106.5° | 106.4° |
| O7 | S | O9 | 115.2° | 106.4° |
| O7 | S | O6 | 106.8° | 106.4° |
| O9 | S | O6 | 98.6° | 107.2° |
| S | O9 | H13 | 109.5° | 114.0° |
| S | O6 | C6 | 118.2° | 114.0° |
| O6 | C6 | C5 | 107.8° | 109.4° |
| O6 | C6 | H61 | 109.9° | 109.5° |
| O6 | C6 | H62 | 109.9° | 109.4° |
| C6 | C5 | O5 | 103.1° | 109.5° |
| C6 | C5 | C4 | 114.7° | 109.5° |
| C6 | C5 | H5 | 109.4° | 109.5° |
| C5 | C6 | H61 | 109.9° | 109.5° |
| C5 | C6 | H62 | 109.9° | 109.5° |
| O5 | C5 | C4 | 110.0° | 109.4° |
| C5 | O5 | C1 | 121.2° | 114.1° |
| O5 | C5 | H5 | 110.4° | 109.5° |
| C5 | C4 | O4 | 119.5° | 109.6° |
| C5 | C4 | C3 | 109.2° | 109.1° |
| C5 | C4 | H4 | 107.4° | 109.5° |
| C4 | C5 | H5 | 109.1° | 109.5° |
| O5 | C1 | O1 | 109.9° | 109.5° |
| O5 | C1 | C2 | 117.3° | 109.4° |
| O5 | C1 | H1 | 107.8° | 109.5° |
| O4 | C4 | C3 | 103.2° | 109.6° |
| O4 | C4 | H4 | 108.9° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C3 | C2 | 108.9° | 109.0° |
| C4 | C3 | O3 | 110.9° | 109.5° |
| C4 | C3 | H3 | 109.2° | 109.6° |
| C3 | C4 | H4 | 108.0° | 109.5° |
| O1 | C1 | C2 | 106.4° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| O1 | C1 | H1 | 108.3° | 109.5° |
| C1 | C2 | C3 | 116.9° | 109.2° |
| C1 | C2 | N2 | 113.1° | 109.5° |
| C2 | C1 | H1 | 106.7° | 109.4° |
| C1 | C2 | H2 | 105.9° | 109.6° |
| C2 | C3 | O3 | 108.4° | 109.6° |
| C3 | C2 | N2 | 107.3° | 109.5° |
| C3 | C2 | H2 | 106.1° | 109.5° |
| C2 | C3 | H3 | 109.3° | 109.6° |
| O3 | C3 | H3 | 110.1° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| N2 | C2 | H2 | 106.8° | 109.5° |
| C2 | N2 | HN2 | 109.5° | 111.0° |
| C2 | N2 | H12 | 109.5° | 111.1° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| HN2 | N2 | H12 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | S | O7 | O9 | 135.0° | 123.0° |
| O8 | S | O7 | O6 | 116.7° | 122.9° |
| O8 | S | O9 | O6 | 112.9° | 113.6° |
| O8 | S | O6 | C6 | 55.8° | 38.5° |
| O8 | S | O9 | H13 | 133.9° | 66.5° |
| O7 | S | O9 | O6 | 113.2° | 113.5° |
| O7 | S | O6 | C6 | 64.9° | 171.4° |
| O7 | S | O9 | H13 | 0.0° | 66.5° |
| O9 | S | O6 | C6 | 175.4° | 75.0° |
| S | O6 | C6 | C5 | 166.3° | 180.0° |
| S | O6 | C6 | H61 | 74.0° | 60.0° |
| S | O6 | C6 | H62 | 46.5° | 60.0° |
| O6 | S | O9 | H13 | 113.2° | 180.0° |
| O6 | C6 | C5 | H61 | 119.7° | 120.0° |
| O6 | C6 | C5 | H62 | 119.7° | 120.0° |
| O6 | C6 | C5 | O5 | 69.3° | 65.0° |
| O6 | C6 | C5 | C4 | 50.3° | 175.1° |
| O6 | C6 | C5 | H5 | 173.2° | 55.0° |
| O6 | C6 | H61 | H62 | 120.8° | 120.0° |
| C6 | C5 | O5 | C4 | 122.8° | 120.0° |
| C6 | C5 | O5 | H5 | 116.7° | 120.0° |
| C6 | C5 | C4 | H5 | 123.1° | 120.0° |
| C6 | C5 | O5 | C1 | 160.8° | 178.9° |
| C6 | C5 | C4 | O4 | 66.5° | 62.5° |
| C6 | C5 | C4 | C3 | 175.1° | 177.6° |
| C6 | C5 | C4 | H4 | 58.2° | 57.7° |
| C5 | C6 | H61 | H62 | 120.8° | 120.1° |
| O5 | C5 | C4 | H5 | 121.3° | 120.0° |
| O5 | C5 | C4 | O4 | 177.9° | 177.5° |
| O5 | C5 | C4 | C3 | 59.5° | 57.6° |
| C5 | O5 | C1 | O1 | 101.9° | 58.8° |
| C5 | O5 | C1 | C2 | 19.8° | 61.2° |
| C5 | O5 | C1 | H1 | 140.3° | 178.9° |
| O5 | C5 | C4 | H4 | 57.5° | 62.3° |
| O5 | C5 | C6 | H61 | 171.0° | 175.0° |
| O5 | C5 | C6 | H62 | 50.4° | 55.0° |
| C4 | C5 | O5 | C1 | 38.0° | 61.2° |
| C5 | C4 | O4 | C3 | 121.4° | 119.7° |
| C5 | C4 | O4 | H4 | 123.9° | 120.1° |
| C5 | C4 | C3 | H4 | 116.5° | 119.9° |
| C5 | C4 | C3 | C2 | 62.7° | 57.0° |
| C5 | C4 | C3 | O3 | 178.1° | 176.8° |
| C5 | C4 | C3 | H3 | 56.6° | 63.0° |
| C4 | C5 | C6 | H61 | 69.4° | 55.1° |
| C4 | C5 | C6 | H62 | 170.0° | 65.0° |
| C5 | C4 | O4 | HO4 | 180.0° | 179.8° |
| O5 | C1 | O1 | C2 | 128.0° | 120.0° |
| O5 | C1 | O1 | H1 | 117.6° | 120.0° |
| O5 | C1 | C2 | H1 | 121.0° | 119.9° |
| O5 | C1 | C2 | C3 | 22.6° | 57.7° |
| O5 | C1 | C2 | N2 | 148.0° | 177.5° |
| O5 | C1 | O1 | HO1 | 180.0° | 60.1° |
| O5 | C1 | C2 | H2 | 95.3° | 62.3° |
| C1 | O5 | C5 | H5 | 82.5° | 58.8° |
| O4 | C4 | C3 | H4 | 115.3° | 120.2° |
| O4 | C4 | C3 | C2 | 169.2° | 176.9° |
| O4 | C4 | C3 | O3 | 49.9° | 63.2° |
| O4 | C4 | C3 | H3 | 71.5° | 57.0° |
| O4 | C4 | C5 | H5 | 56.6° | 57.6° |
| C4 | C3 | C2 | C1 | 44.5° | 57.0° |
| C4 | C3 | C2 | O3 | 120.8° | 119.8° |
| C4 | C3 | C2 | H3 | 119.3° | 119.9° |
| C4 | C3 | O3 | H3 | 121.0° | 120.2° |
| C4 | C3 | C2 | N2 | 172.8° | 176.9° |
| C4 | C3 | C2 | H2 | 73.3° | 63.0° |
| C3 | C4 | C5 | H5 | 61.8° | 62.4° |
| C4 | C3 | O3 | HO3 | 180.0° | 179.6° |
| C3 | C4 | O4 | HO4 | 58.6° | 60.1° |
| O1 | C1 | C2 | H1 | 115.5° | 120.1° |
| O1 | C1 | C2 | C3 | 100.9° | 62.3° |
| O1 | C1 | C2 | N2 | 24.5° | 57.5° |
| O1 | C1 | C2 | H2 | 141.2° | 177.7° |
| C1 | C2 | C3 | N2 | 128.3° | 119.9° |
| C1 | C2 | C3 | H2 | 117.8° | 120.0° |
| C1 | C2 | C3 | O3 | 165.3° | 176.9° |
| C1 | C2 | N2 | H2 | 116.1° | 120.2° |
| C2 | C1 | O1 | HO1 | 52.0° | 180.0° |
| C1 | C2 | C3 | H3 | 74.7° | 62.9° |
| C1 | C2 | N2 | HN2 | 180.0° | 60.0° |
| C1 | C2 | N2 | H12 | 60.0° | 176.0° |
| C2 | C3 | O3 | H3 | 119.5° | 120.2° |
| C3 | C2 | N2 | H2 | 113.4° | 120.1° |
| C3 | C2 | C1 | H1 | 143.6° | 177.6° |
| C2 | C3 | C4 | H4 | 53.9° | 62.9° |
| C2 | C3 | O3 | HO3 | 60.5° | 60.1° |
| C3 | C2 | N2 | HN2 | 49.6° | 179.7° |
| C3 | C2 | N2 | H12 | 70.4° | 56.4° |
| O3 | C3 | C2 | N2 | 66.5° | 63.2° |
| O3 | C3 | C2 | H2 | 47.5° | 56.9° |
| O3 | C3 | C4 | H4 | 65.4° | 57.0° |
| N2 | C2 | C1 | H1 | 91.0° | 62.5° |
| N2 | C2 | C3 | H3 | 53.5° | 57.0° |
| C2 | N2 | HN2 | H12 | 120.0° | 124.0° |
| HO1 | O1 | C1 | H1 | 62.4° | 59.9° |
| H1 | C1 | C2 | H2 | 25.7° | 57.6° |
| H2 | C2 | C3 | H3 | 167.4° | 177.1° |
| H2 | C2 | N2 | HN2 | 63.8° | 60.2° |
| H2 | C2 | N2 | H12 | 176.2° | 63.8° |
| H3 | C3 | C4 | H4 | 173.2° | 177.2° |
| H3 | C3 | O3 | HO3 | 59.0° | 60.2° |
| H4 | C4 | C5 | H5 | 178.7° | 177.7° |
| H4 | C4 | O4 | HO4 | 56.1° | 60.1° |
| H5 | C5 | C6 | H61 | 53.5° | 64.9° |
| H5 | C5 | C6 | H62 | 67.0° | 175.0° |
