5WM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C7 | doub | 1.39Å | 1.42Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.37Å | 1.42Å | Aromatic |
| O4 | S2 | doub | 1.42Å | 1.45Å | |
| C5 | C4 | doub | 1.37Å | 1.41Å | Aromatic |
| C8 | S2 | sing | 1.77Å | 1.76Å | |
| C8 | C3 | doub | 1.40Å | 1.42Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
| S2 | O3 | doub | 1.42Å | 1.44Å | |
| S2 | C9 | sing | 1.78Å | 1.75Å | |
| C3 | C2 | sing | 1.47Å | 1.50Å | |
| C2 | C9 | doub | 1.32Å | 1.32Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C1 | N2 | sing | 1.46Å | 1.53Å | |
| N2 | S1 | sing | 1.66Å | 1.67Å | |
| N1 | S1 | sing | 1.66Å | 1.57Å | |
| O1 | S1 | doub | 1.42Å | 1.44Å | |
| S1 | O2 | doub | 1.42Å | 1.44Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | C5 | 120.4° | 119.3° |
| C6 | C7 | C8 | 117.5° | 119.8° |
| C7 | C6 | H5 | 119.8° | 120.3° |
| C6 | C7 | H6 | 121.3° | 120.1° |
| C6 | C5 | C4 | 121.1° | 121.0° |
| C6 | C5 | H4 | 119.4° | 119.5° |
| C5 | C6 | H5 | 119.8° | 120.3° |
| C7 | C8 | S2 | 128.2° | 133.9° |
| C7 | C8 | C3 | 123.2° | 122.3° |
| C8 | C7 | H6 | 121.2° | 120.1° |
| O4 | S2 | C8 | 110.7° | 107.7° |
| O4 | S2 | O3 | 118.7° | 124.3° |
| O4 | S2 | C9 | 110.9° | 107.8° |
| C5 | C4 | C3 | 120.2° | 120.6° |
| C5 | C4 | H3 | 119.9° | 119.7° |
| C4 | C5 | H4 | 119.4° | 119.5° |
| S2 | C8 | C3 | 108.6° | 103.7° |
| C8 | S2 | O3 | 109.4° | 107.7° |
| C8 | S2 | C9 | 93.5° | 98.6° |
| C8 | C3 | C4 | 117.7° | 116.9° |
| C8 | C3 | C2 | 112.2° | 114.4° |
| C4 | C3 | C2 | 130.1° | 128.7° |
| C3 | C4 | H3 | 119.9° | 119.7° |
| O3 | S2 | C9 | 110.8° | 107.7° |
| S2 | C9 | C2 | 112.3° | 103.9° |
| S2 | C9 | H7 | 123.8° | 128.0° |
| C3 | C2 | C9 | 113.4° | 119.3° |
| C3 | C2 | C1 | 120.9° | 120.4° |
| C9 | C2 | C1 | 125.6° | 120.4° |
| C2 | C9 | H7 | 123.9° | 128.1° |
| C2 | C1 | N2 | 113.0° | 109.4° |
| C2 | C1 | H1 | 108.6° | 109.5° |
| C2 | C1 | H2 | 108.6° | 109.4° |
| C1 | N2 | S1 | 120.0° | 119.9° |
| N2 | C1 | H1 | 108.6° | 109.5° |
| N2 | C1 | H2 | 108.6° | 109.5° |
| C1 | N2 | H10 | 106.8° | 120.1° |
| N2 | S1 | N1 | 108.3° | 107.3° |
| N2 | S1 | O1 | 105.0° | 106.4° |
| N2 | S1 | O2 | 108.2° | 106.4° |
| S1 | N2 | H10 | 106.8° | 120.0° |
| N1 | S1 | O1 | 109.8° | 106.4° |
| N1 | S1 | O2 | 108.3° | 106.4° |
| S1 | N1 | H8 | 109.5° | 120.0° |
| S1 | N1 | H9 | 109.5° | 120.0° |
| O1 | S1 | O2 | 116.9° | 123.1° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H8 | N1 | H9 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | C5 | H5 | 180.0° | 179.9° |
| C6 | C7 | C8 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.2° | 0.1° |
| C6 | C7 | C8 | S2 | 179.9° | 180.0° |
| C6 | C7 | C8 | C3 | 0.0° | 0.0° |
| C7 | C6 | C5 | H4 | 179.8° | 180.0° |
| C5 | C6 | C7 | C8 | 0.2° | 0.1° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C6 | C5 | C4 | H3 | 179.9° | 179.9° |
| C5 | C6 | C7 | H6 | 179.8° | 180.0° |
| C7 | C8 | S2 | O4 | 65.9° | 68.1° |
| C7 | C8 | S2 | C3 | 179.9° | 180.0° |
| C7 | C8 | C3 | C4 | 0.1° | 0.0° |
| C7 | C8 | S2 | O3 | 66.7° | 68.2° |
| C7 | C8 | S2 | C9 | 179.8° | 180.0° |
| C7 | C8 | C3 | C2 | 179.7° | 180.0° |
| C8 | C7 | C6 | H5 | 179.8° | 180.0° |
| O4 | S2 | C8 | O3 | 132.6° | 136.3° |
| O4 | S2 | C8 | C9 | 113.9° | 111.9° |
| O4 | S2 | C8 | C3 | 114.0° | 111.9° |
| O4 | S2 | O3 | C9 | 130.0° | 127.3° |
| O4 | S2 | C9 | C2 | 113.7° | 111.8° |
| O4 | S2 | C9 | H7 | 66.4° | 68.4° |
| C5 | C4 | C3 | C8 | 0.1° | 0.0° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 179.7° | 180.0° |
| C4 | C5 | C6 | H5 | 179.8° | 180.0° |
| S2 | C8 | C3 | C4 | 180.0° | 180.0° |
| C8 | S2 | O3 | C9 | 101.7° | 105.5° |
| S2 | C8 | C3 | C2 | 0.2° | 0.0° |
| C8 | S2 | C9 | C2 | 0.1° | 0.0° |
| S2 | C8 | C7 | H6 | 0.2° | 0.0° |
| C8 | S2 | C9 | H7 | 179.9° | 179.8° |
| C8 | C3 | C4 | C2 | 179.8° | 179.9° |
| C3 | C8 | S2 | O3 | 113.4° | 111.8° |
| C3 | C8 | S2 | C9 | 0.1° | 0.0° |
| C8 | C3 | C2 | C9 | 0.2° | 0.0° |
| C8 | C3 | C2 | C1 | 179.6° | 179.7° |
| C8 | C3 | C4 | H3 | 179.9° | 180.0° |
| C3 | C8 | C7 | H6 | 180.0° | 180.0° |
| C4 | C3 | C2 | C9 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.2° | 0.2° |
| C3 | C4 | C5 | H4 | 179.9° | 180.0° |
| O3 | S2 | C9 | C2 | 112.3° | 111.8° |
| O3 | S2 | C9 | H7 | 67.6° | 68.0° |
| S2 | C9 | C2 | C3 | 0.2° | 0.0° |
| S2 | C9 | C2 | H7 | 180.0° | 179.8° |
| S2 | C9 | C2 | C1 | 179.7° | 179.8° |
| C3 | C2 | C9 | C1 | 179.9° | 179.8° |
| C3 | C2 | C1 | N2 | 165.1° | 84.8° |
| C3 | C2 | C1 | H1 | 74.4° | 35.2° |
| C3 | C2 | C1 | H2 | 44.6° | 155.2° |
| C2 | C3 | C4 | H3 | 0.3° | 0.0° |
| C3 | C2 | C9 | H7 | 179.8° | 179.8° |
| C9 | C2 | C1 | N2 | 14.8° | 95.0° |
| C9 | C2 | C1 | H1 | 105.7° | 145.0° |
| C9 | C2 | C1 | H2 | 135.3° | 25.0° |
| C2 | C1 | N2 | H1 | 120.5° | 120.0° |
| C2 | C1 | N2 | H2 | 120.5° | 119.9° |
| C2 | C1 | N2 | S1 | 156.6° | 165.1° |
| C2 | C1 | H1 | H2 | 118.4° | 120.0° |
| C1 | C2 | C9 | H7 | 0.3° | 0.0° |
| C2 | C1 | N2 | H10 | 81.9° | 15.0° |
| C1 | N2 | S1 | H10 | 121.5° | 180.0° |
| C1 | N2 | S1 | N1 | 144.7° | 65.0° |
| C1 | N2 | S1 | O1 | 27.4° | 48.6° |
| C1 | N2 | S1 | O2 | 98.1° | 178.5° |
| N2 | C1 | H1 | H2 | 118.4° | 120.1° |
| N2 | S1 | N1 | O1 | 114.1° | 113.6° |
| N2 | S1 | N1 | O2 | 117.2° | 113.5° |
| N2 | S1 | O1 | O2 | 119.9° | 122.9° |
| S1 | N2 | C1 | H1 | 36.0° | 45.0° |
| S1 | N2 | C1 | H2 | 82.9° | 75.0° |
| N2 | S1 | N1 | H8 | 180.0° | 0.1° |
| N2 | S1 | N1 | H9 | 60.0° | 180.0° |
| N1 | S1 | O1 | O2 | 123.8° | 122.9° |
| S1 | N1 | H8 | H9 | 120.0° | 179.9° |
| N1 | S1 | N2 | H10 | 23.1° | 115.0° |
| O1 | S1 | N1 | H8 | 65.9° | 113.5° |
| O1 | S1 | N1 | H9 | 54.1° | 66.4° |
| O1 | S1 | N2 | H10 | 94.1° | 131.4° |
| O2 | S1 | N1 | H8 | 62.8° | 113.6° |
| O2 | S1 | N1 | H9 | 177.2° | 66.5° |
| O2 | S1 | N2 | H10 | 140.4° | 1.4° |
| H1 | C1 | N2 | H10 | 157.5° | 135.0° |
| H2 | C1 | N2 | H10 | 38.6° | 104.9° |
| H3 | C4 | C5 | H4 | 0.1° | 0.0° |
| H4 | C5 | C6 | H5 | 0.2° | 0.1° |
| H5 | C6 | C7 | H6 | 0.2° | 0.1° |
