IL3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | O3 | sing | 1.43Å | 1.43Å | |
| C8 | C9 | sing | 1.47Å | 1.46Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | O3 | sing | 1.36Å | 1.37Å | |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | trip | 1.17Å | 1.19Å | |
| C2 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C10 | C11 | sing | 1.47Å | 1.37Å | |
| C1 | N2 | sing | 1.47Å | 1.47Å | |
| N1 | S1 | sing | 1.66Å | 1.58Å | |
| N2 | S1 | sing | 1.66Å | 1.59Å | |
| O2 | S1 | doub | 1.42Å | 1.42Å | |
| S1 | O1 | doub | 1.42Å | 1.42Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C8 | C9 | 107.7° | 109.5° |
| C8 | O3 | C5 | 118.9° | 117.0° |
| O3 | C8 | H4 | 109.9° | 109.5° |
| O3 | C8 | H5 | 109.9° | 109.5° |
| C8 | C9 | C10 | 179.5° | 180.0° |
| C9 | C8 | H4 | 109.9° | 109.5° |
| C9 | C8 | H5 | 109.9° | 109.5° |
| C5 | C4 | C3 | 120.5° | 120.0° |
| C4 | C5 | O3 | 121.2° | 120.1° |
| C4 | C5 | C6 | 119.5° | 119.8° |
| C5 | C4 | H8 | 119.8° | 120.0° |
| C4 | C3 | C2 | 119.9° | 120.1° |
| C3 | C4 | H8 | 119.8° | 120.0° |
| C4 | C3 | H9 | 120.1° | 120.0° |
| O3 | C5 | C6 | 118.8° | 120.1° |
| C5 | C6 | C7 | 119.9° | 120.0° |
| C5 | C6 | H6 | 120.0° | 120.0° |
| C3 | C2 | C7 | 119.7° | 120.1° |
| C3 | C2 | C1 | 120.6° | 120.0° |
| C2 | C3 | H9 | 120.0° | 120.0° |
| C6 | C7 | C2 | 120.5° | 120.0° |
| C7 | C6 | H6 | 120.1° | 120.1° |
| C6 | C7 | H7 | 119.7° | 120.0° |
| C9 | C10 | C11 | 179.5° | 179.9° |
| C7 | C2 | C1 | 118.8° | 119.9° |
| C2 | C7 | H7 | 119.7° | 120.0° |
| C2 | C1 | N2 | 110.3° | 109.4° |
| C2 | C1 | H10 | 109.3° | 109.5° |
| C2 | C1 | H11 | 109.3° | 109.4° |
| C10 | C11 | H1 | 109.5° | 109.5° |
| C10 | C11 | H2 | 109.5° | 109.5° |
| C10 | C11 | H3 | 109.4° | 109.4° |
| C1 | N2 | S1 | 120.0° | 120.0° |
| N2 | C1 | H10 | 109.2° | 109.5° |
| N2 | C1 | H11 | 109.2° | 109.5° |
| C1 | N2 | H12 | 106.8° | 120.0° |
| N1 | S1 | N2 | 105.4° | 107.2° |
| N1 | S1 | O2 | 109.7° | 106.4° |
| N1 | S1 | O1 | 109.9° | 106.4° |
| S1 | N1 | H13 | 109.5° | 119.9° |
| S1 | N1 | H14 | 109.5° | 120.0° |
| N2 | S1 | O2 | 107.8° | 106.4° |
| N2 | S1 | O1 | 104.2° | 106.4° |
| S1 | N2 | H12 | 106.8° | 120.1° |
| O2 | S1 | O1 | 118.8° | 123.1° |
| H1 | C11 | H2 | 109.4° | 109.5° |
| H1 | C11 | H3 | 109.5° | 109.5° |
| H2 | C11 | H3 | 109.5° | 109.4° |
| H4 | C8 | H5 | 109.5° | 109.4° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H13 | N1 | H14 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C8 | C9 | H4 | 119.7° | 120.0° |
| O3 | C8 | C9 | H5 | 119.7° | 120.0° |
| C8 | O3 | C5 | C4 | 4.4° | 0.3° |
| C8 | O3 | C5 | C6 | 176.1° | 180.0° |
| O3 | C8 | C9 | C10 | 110.1° | 80.4° |
| O3 | C8 | H4 | H5 | 120.8° | 119.9° |
| C9 | C8 | O3 | C5 | 159.6° | 180.0° |
| C8 | C9 | C10 | C11 | 9.0° | 139.8° |
| C9 | C8 | H4 | H5 | 120.8° | 120.0° |
| C5 | C4 | C3 | H8 | 180.0° | 180.0° |
| C4 | C5 | O3 | C6 | 171.7° | 179.7° |
| C5 | C4 | C3 | C2 | 0.4° | 0.0° |
| C4 | C5 | C6 | C7 | 1.1° | 0.3° |
| C4 | C5 | C6 | H6 | 178.9° | 179.8° |
| C5 | C4 | C3 | H9 | 179.6° | 180.0° |
| C3 | C4 | C5 | O3 | 170.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.8° | 0.3° |
| C4 | C3 | C2 | H9 | 180.0° | 179.9° |
| C4 | C3 | C2 | C7 | 1.3° | 0.3° |
| C4 | C3 | C2 | C1 | 167.7° | 180.0° |
| O3 | C5 | C6 | C7 | 170.8° | 180.0° |
| C5 | O3 | C8 | H4 | 80.7° | 60.0° |
| C5 | O3 | C8 | H5 | 39.9° | 59.9° |
| O3 | C5 | C6 | H6 | 9.2° | 0.1° |
| O3 | C5 | C4 | H8 | 9.1° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C2 | 0.2° | 0.0° |
| C5 | C6 | C7 | H7 | 179.8° | 180.0° |
| C6 | C5 | C4 | H8 | 179.2° | 179.7° |
| C3 | C2 | C7 | C6 | 1.0° | 0.3° |
| C3 | C2 | C7 | C1 | 169.1° | 179.7° |
| C3 | C2 | C1 | N2 | 116.6° | 90.0° |
| C3 | C2 | C7 | H7 | 179.0° | 179.7° |
| C2 | C3 | C4 | H8 | 179.6° | 180.0° |
| C3 | C2 | C1 | H10 | 3.5° | 150.0° |
| C3 | C2 | C1 | H11 | 123.2° | 30.0° |
| C6 | C7 | C2 | H7 | 180.0° | 179.9° |
| C6 | C7 | C2 | C1 | 168.1° | 180.0° |
| C9 | C10 | C11 | H1 | 180.0° | 40.2° |
| C9 | C10 | C11 | H2 | 60.0° | 79.9° |
| C9 | C10 | C11 | H3 | 60.0° | 160.2° |
| C10 | C9 | C8 | H4 | 9.6° | 159.6° |
| C10 | C9 | C8 | H5 | 130.2° | 39.7° |
| C7 | C2 | C1 | N2 | 52.4° | 90.3° |
| C2 | C7 | C6 | H6 | 179.8° | 179.9° |
| C7 | C2 | C3 | H9 | 178.7° | 179.7° |
| C7 | C2 | C1 | H10 | 172.5° | 29.7° |
| C7 | C2 | C1 | H11 | 67.7° | 149.7° |
| C2 | C1 | N2 | H10 | 120.1° | 120.0° |
| C2 | C1 | N2 | H11 | 120.1° | 120.0° |
| C2 | C1 | N2 | S1 | 172.3° | 165.0° |
| C1 | C2 | C7 | H7 | 11.9° | 0.1° |
| C1 | C2 | C3 | H9 | 12.3° | 0.0° |
| C2 | C1 | H10 | H11 | 119.6° | 120.0° |
| C2 | C1 | N2 | H12 | 50.8° | 15.0° |
| C10 | C11 | H1 | H2 | 120.0° | 120.0° |
| C10 | C11 | H1 | H3 | 120.0° | 120.0° |
| C10 | C11 | H2 | H3 | 120.0° | 119.9° |
| C1 | N2 | S1 | N1 | 71.5° | 65.0° |
| C1 | N2 | S1 | H12 | 121.5° | 180.0° |
| C1 | N2 | S1 | O2 | 45.6° | 48.6° |
| C1 | N2 | S1 | O1 | 172.7° | 178.6° |
| N2 | C1 | H10 | H11 | 119.6° | 120.0° |
| N1 | S1 | N2 | O2 | 117.2° | 113.6° |
| N1 | S1 | N2 | O1 | 115.7° | 113.5° |
| N1 | S1 | O2 | O1 | 127.6° | 122.9° |
| N1 | S1 | N2 | H12 | 50.0° | 114.9° |
| S1 | N1 | H13 | H14 | 120.0° | 179.9° |
| N2 | S1 | O2 | O1 | 118.1° | 122.9° |
| S1 | N2 | C1 | H10 | 67.6° | 45.0° |
| S1 | N2 | C1 | H11 | 52.2° | 75.0° |
| N2 | S1 | N1 | H13 | 180.0° | 0.1° |
| N2 | S1 | N1 | H14 | 60.0° | 180.0° |
| O2 | S1 | N2 | H12 | 167.1° | 131.5° |
| O2 | S1 | N1 | H13 | 64.1° | 113.5° |
| O2 | S1 | N1 | H14 | 55.9° | 66.4° |
| O1 | S1 | N2 | H12 | 65.8° | 1.4° |
| O1 | S1 | N1 | H13 | 68.3° | 113.6° |
| O1 | S1 | N1 | H14 | 171.7° | 66.5° |
| H1 | C11 | H2 | H3 | 120.0° | 120.1° |
| H6 | C6 | C7 | H7 | 0.1° | 0.1° |
| H8 | C4 | C3 | H9 | 0.4° | 0.0° |
| H10 | C1 | N2 | H12 | 170.9° | 135.0° |
| H11 | C1 | N2 | H12 | 69.4° | 104.9° |
