IWE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | S | doub | 1.42Å | 1.43Å | |
| O1 | S | doub | 1.42Å | 1.45Å | |
| S | N | sing | 1.66Å | 1.57Å | |
| S | C | sing | 1.76Å | 1.77Å | |
| CL | C1 | sing | 1.74Å | 1.73Å | |
| C | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.48Å | |
| C3 | N5 | sing | 1.39Å | 1.40Å | |
| C11 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | C8 | doub | 1.33Å | 1.32Å | Aromatic |
| C10 | C9 | doub | 1.33Å | 1.35Å | Aromatic |
| C5 | N1 | sing | 1.36Å | 1.33Å | Aromatic |
| C5 | N4 | doub | 1.32Å | 1.36Å | Aromatic |
| N1 | N2 | sing | 1.41Å | 1.33Å | Aromatic |
| N5 | C7 | sing | 1.46Å | 1.45Å | |
| C8 | C7 | sing | 1.51Å | 1.49Å | |
| C8 | S1 | sing | 1.76Å | 1.75Å | Aromatic |
| C9 | S1 | sing | 1.76Å | 1.67Å | Aromatic |
| N4 | N3 | sing | 1.28Å | 1.33Å | Aromatic |
| N2 | N3 | doub | 1.29Å | 1.31Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| N5 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | S | O1 | 117.2° | 123.2° |
| O | S | N | 111.6° | 106.4° |
| O | S | C | 105.1° | 106.4° |
| O1 | S | N | 109.4° | 106.4° |
| O1 | S | C | 106.6° | 106.4° |
| N | S | C | 106.2° | 107.2° |
| S | N | H9 | 109.5° | 120.0° |
| S | N | H10 | 109.5° | 120.0° |
| S | C | C1 | 124.5° | 119.9° |
| S | C | C6 | 117.9° | 119.8° |
| CL | C1 | C | 121.9° | 119.8° |
| CL | C1 | C2 | 116.3° | 119.8° |
| C1 | C | C6 | 117.5° | 120.3° |
| C | C1 | C2 | 121.4° | 120.3° |
| C | C6 | C4 | 122.5° | 119.9° |
| C | C6 | H3 | 118.8° | 120.0° |
| C1 | C2 | C3 | 121.0° | 120.1° |
| C1 | C2 | H2 | 119.5° | 120.0° |
| C6 | C4 | C3 | 118.8° | 119.7° |
| C6 | C4 | C5 | 118.9° | 120.2° |
| C4 | C6 | H3 | 118.8° | 120.1° |
| C2 | C3 | C4 | 118.8° | 119.7° |
| C2 | C3 | N5 | 120.2° | 120.1° |
| C3 | C2 | H2 | 119.5° | 119.9° |
| C3 | C4 | C5 | 122.2° | 120.1° |
| C4 | C3 | N5 | 120.9° | 120.2° |
| C4 | C5 | N1 | 124.4° | 126.5° |
| C4 | C5 | N4 | 125.7° | 126.5° |
| C3 | N5 | C7 | 125.2° | 120.1° |
| C3 | N5 | H11 | 105.4° | 120.0° |
| C10 | C11 | C8 | 113.1° | 114.9° |
| C11 | C10 | C9 | 114.0° | 114.9° |
| C11 | C10 | H7 | 123.0° | 122.5° |
| C10 | C11 | H8 | 123.4° | 122.5° |
| C11 | C8 | C7 | 126.3° | 125.2° |
| C11 | C8 | S1 | 109.6° | 109.6° |
| C8 | C11 | H8 | 123.4° | 122.6° |
| C10 | C9 | S1 | 110.3° | 109.6° |
| C10 | C9 | H6 | 124.8° | 125.2° |
| C9 | C10 | H7 | 123.0° | 122.6° |
| N1 | C5 | N4 | 109.3° | 107.0° |
| C5 | N1 | N2 | 104.4° | 105.2° |
| C5 | N1 | H1 | 127.8° | 127.4° |
| C5 | N4 | N3 | 107.4° | 110.5° |
| N1 | N2 | N3 | 112.7° | 106.9° |
| N2 | N1 | H1 | 127.8° | 127.4° |
| N5 | C7 | C8 | 112.4° | 109.5° |
| N5 | C7 | H4 | 108.7° | 109.5° |
| N5 | C7 | H5 | 108.8° | 109.5° |
| C7 | N5 | H11 | 105.4° | 120.0° |
| C7 | C8 | S1 | 124.0° | 125.2° |
| C8 | C7 | H4 | 108.8° | 109.4° |
| C8 | C7 | H5 | 108.8° | 109.5° |
| C8 | S1 | C9 | 92.9° | 91.0° |
| S1 | C9 | H6 | 124.8° | 125.2° |
| N4 | N3 | N2 | 106.2° | 110.4° |
| H4 | C7 | H5 | 109.5° | 109.4° |
| H9 | N | H10 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | S | O1 | N | 128.3° | 122.9° |
| O | S | O1 | C | 117.3° | 123.0° |
| O | S | N | C | 114.0° | 113.5° |
| O | S | C | C1 | 44.9° | 178.5° |
| O | S | C | C6 | 132.8° | 1.0° |
| O | S | N | H9 | 180.0° | 66.5° |
| O | S | N | H10 | 60.0° | 113.5° |
| O1 | S | N | C | 114.7° | 113.5° |
| O1 | S | C | C1 | 80.1° | 48.5° |
| O1 | S | C | C6 | 102.2° | 132.0° |
| O1 | S | N | H9 | 48.7° | 66.5° |
| O1 | S | N | H10 | 71.3° | 113.5° |
| N | S | C | C1 | 163.3° | 65.0° |
| N | S | C | C6 | 14.4° | 114.5° |
| S | N | H9 | H10 | 120.0° | 180.0° |
| S | C | C1 | CL | 10.3° | 0.3° |
| S | C | C1 | C6 | 177.7° | 179.5° |
| S | C | C1 | C2 | 178.0° | 179.9° |
| S | C | C6 | C4 | 176.7° | 179.9° |
| S | C | C6 | H3 | 3.3° | 0.3° |
| C | S | N | H9 | 66.0° | 180.0° |
| C | S | N | H10 | 174.0° | 0.0° |
| CL | C1 | C | C2 | 171.7° | 179.7° |
| CL | C1 | C | C6 | 172.0° | 179.8° |
| CL | C1 | C2 | C3 | 173.0° | 180.0° |
| CL | C1 | C2 | H2 | 7.0° | 0.0° |
| C1 | C | C6 | C4 | 1.1° | 0.6° |
| C | C1 | C2 | C3 | 0.9° | 0.3° |
| C | C1 | C2 | H2 | 179.1° | 179.7° |
| C1 | C | C6 | H3 | 178.9° | 179.7° |
| C6 | C | C1 | C2 | 0.4° | 0.6° |
| C | C6 | C4 | H3 | 180.0° | 179.7° |
| C | C6 | C4 | C3 | 2.1° | 0.3° |
| C | C6 | C4 | C5 | 175.7° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | N5 | 176.5° | 180.0° |
| C6 | C4 | C3 | C2 | 1.5° | 0.0° |
| C6 | C4 | C3 | C5 | 177.7° | 179.9° |
| C6 | C4 | C3 | N5 | 177.9° | 180.0° |
| C6 | C4 | C5 | N1 | 25.7° | 0.0° |
| C6 | C4 | C5 | N4 | 164.4° | 179.9° |
| C2 | C3 | C4 | N5 | 176.3° | 179.9° |
| C2 | C3 | C4 | C5 | 176.1° | 180.0° |
| C2 | C3 | N5 | C7 | 7.4° | 0.0° |
| C2 | C3 | N5 | H11 | 129.5° | 180.0° |
| C3 | C4 | C5 | N1 | 151.9° | 180.0° |
| C3 | C4 | C5 | N4 | 17.9° | 0.0° |
| C4 | C3 | N5 | C7 | 176.3° | 180.0° |
| C4 | C3 | C2 | H2 | 179.9° | 179.9° |
| C3 | C4 | C6 | H3 | 177.9° | 180.0° |
| C4 | C3 | N5 | H11 | 54.2° | 0.1° |
| C5 | C4 | C3 | N5 | 0.2° | 0.1° |
| C4 | C5 | N1 | N4 | 171.3° | 180.0° |
| C4 | C5 | N1 | N2 | 172.4° | 180.0° |
| C4 | C5 | N4 | N3 | 172.7° | 179.8° |
| C4 | C5 | N1 | H1 | 7.6° | 0.2° |
| C5 | C4 | C6 | H3 | 4.3° | 0.1° |
| C3 | N5 | C7 | H11 | 122.1° | 180.0° |
| C3 | N5 | C7 | C8 | 73.9° | 180.0° |
| N5 | C3 | C2 | H2 | 3.5° | 0.0° |
| C3 | N5 | C7 | H4 | 165.7° | 60.0° |
| C3 | N5 | C7 | H5 | 46.5° | 60.0° |
| C10 | C11 | C8 | H8 | 180.0° | 179.9° |
| C11 | C10 | C9 | H7 | 180.0° | 180.0° |
| C10 | C11 | C8 | C7 | 174.4° | 180.0° |
| C10 | C11 | C8 | S1 | 1.3° | 0.3° |
| C11 | C10 | C9 | S1 | 0.2° | 0.0° |
| C11 | C10 | C9 | H6 | 179.8° | 179.9° |
| C8 | C11 | C10 | C9 | 1.0° | 0.2° |
| C11 | C8 | C7 | N5 | 122.0° | 90.3° |
| C11 | C8 | C7 | S1 | 175.1° | 179.7° |
| C11 | C8 | S1 | C9 | 1.0° | 0.2° |
| C11 | C8 | C7 | H4 | 117.6° | 149.7° |
| C11 | C8 | C7 | H5 | 1.6° | 29.8° |
| C8 | C11 | C10 | H7 | 179.0° | 179.8° |
| C10 | C9 | S1 | C8 | 0.5° | 0.1° |
| C10 | C9 | S1 | H6 | 180.0° | 179.9° |
| C9 | C10 | C11 | H8 | 179.0° | 179.9° |
| C5 | N1 | N2 | H1 | 180.0° | 179.7° |
| N1 | C5 | N4 | N3 | 1.6° | 0.2° |
| C5 | N1 | N2 | N3 | 0.3° | 0.2° |
| N4 | C5 | N1 | N2 | 1.1° | 0.0° |
| C5 | N4 | N3 | N2 | 1.3° | 0.4° |
| N4 | C5 | N1 | H1 | 178.9° | 179.7° |
| N1 | N2 | N3 | N4 | 0.7° | 0.4° |
| N5 | C7 | C8 | H4 | 120.4° | 120.0° |
| N5 | C7 | C8 | H5 | 120.4° | 120.1° |
| N5 | C7 | C8 | S1 | 62.9° | 90.0° |
| N5 | C7 | H4 | H5 | 118.7° | 120.0° |
| C7 | C8 | S1 | C9 | 174.8° | 180.0° |
| C8 | C7 | H4 | H5 | 118.7° | 120.0° |
| C7 | C8 | C11 | H8 | 5.6° | 0.0° |
| C8 | C7 | N5 | H11 | 48.2° | 0.0° |
| S1 | C8 | C7 | H4 | 57.5° | 30.1° |
| S1 | C8 | C7 | H5 | 176.7° | 150.0° |
| C8 | S1 | C9 | H6 | 179.6° | 179.9° |
| S1 | C8 | C11 | H8 | 178.7° | 179.8° |
| S1 | C9 | C10 | H7 | 179.8° | 180.0° |
| N3 | N2 | N1 | H1 | 179.7° | 180.0° |
| H4 | C7 | N5 | H11 | 72.2° | 120.0° |
| H5 | C7 | N5 | H11 | 168.6° | 120.1° |
| H6 | C9 | C10 | H7 | 0.2° | 0.1° |
| H7 | C10 | C11 | H8 | 1.0° | 0.1° |
