I8J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.48Å | |
| C3 | C4 | sing | 1.53Å | 1.49Å | |
| C2 | S1 | sing | 1.81Å | 1.76Å | |
| S1 | O1 | doub | 1.42Å | 1.43Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| S1 | N1 | sing | 1.66Å | 1.62Å | |
| N1 | C5 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C6 | C7 | sing | 1.50Å | 1.48Å | |
| C7 | C8 | doub | 1.30Å | 1.31Å | |
| C8 | F1 | sing | 1.35Å | 1.35Å | |
| C8 | C9 | sing | 1.50Å | 1.49Å | |
| C2 | C4 | sing | 1.53Å | 1.49Å | |
| N1 | C9 | sing | 1.47Å | 1.48Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 118.4° | 117.5° |
| C1 | C2 | S1 | 112.1° | 115.6° |
| C1 | C2 | C4 | 119.2° | 117.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C3 | C4 | 60.0° | 60.0° |
| C3 | C2 | S1 | 121.2° | 117.5° |
| C3 | C2 | C4 | 60.2° | 60.0° |
| C2 | C3 | H4 | 120.0° | 117.5° |
| C2 | C3 | H5 | 120.0° | 117.5° |
| C3 | C4 | C2 | 59.8° | 60.0° |
| C3 | C4 | H6 | 120.0° | 117.5° |
| C3 | C4 | H7 | 120.0° | 117.5° |
| C4 | C3 | H4 | 120.0° | 117.5° |
| C4 | C3 | H5 | 120.0° | 117.5° |
| C2 | S1 | O1 | 107.7° | 110.6° |
| C2 | S1 | O2 | 107.8° | 110.6° |
| C2 | S1 | N1 | 108.7° | 104.5° |
| S1 | C2 | C4 | 116.6° | 117.5° |
| O1 | S1 | O2 | 118.5° | 121.0° |
| O1 | S1 | N1 | 106.5° | 104.3° |
| O2 | S1 | N1 | 107.4° | 104.3° |
| S1 | N1 | C5 | 111.8° | 121.4° |
| S1 | N1 | C9 | 114.1° | 121.4° |
| N1 | C5 | C6 | 113.6° | 107.9° |
| C5 | N1 | C9 | 117.2° | 117.3° |
| N1 | C5 | H9 | 108.4° | 109.8° |
| N1 | C5 | H8 | 108.4° | 109.8° |
| C5 | C6 | C7 | 108.7° | 110.4° |
| C6 | C5 | H9 | 108.4° | 109.7° |
| C6 | C5 | H8 | 108.4° | 109.8° |
| C5 | C6 | H10 | 109.7° | 109.3° |
| C5 | C6 | H11 | 109.6° | 109.3° |
| C6 | C7 | C8 | 119.9° | 124.6° |
| C7 | C6 | H10 | 109.7° | 109.4° |
| C7 | C6 | H11 | 109.7° | 109.3° |
| C6 | C7 | H12 | 120.0° | 117.7° |
| C7 | C8 | F1 | 121.4° | 118.2° |
| C7 | C8 | C9 | 123.8° | 123.6° |
| C8 | C7 | H12 | 120.1° | 117.7° |
| F1 | C8 | C9 | 114.8° | 118.2° |
| C8 | C9 | N1 | 115.0° | 109.2° |
| C8 | C9 | H14 | 108.1° | 109.5° |
| C8 | C9 | H13 | 108.1° | 109.5° |
| C2 | C4 | H6 | 120.1° | 117.5° |
| C2 | C4 | H7 | 120.0° | 117.5° |
| N1 | C9 | H14 | 108.1° | 109.5° |
| N1 | C9 | H13 | 108.1° | 109.6° |
| H6 | C4 | H7 | 109.5° | 115.6° |
| H9 | C5 | H8 | 109.4° | 109.8° |
| H10 | C6 | H11 | 109.5° | 109.2° |
| H3 | C1 | H2 | 109.4° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.4° |
| H4 | C3 | H5 | 109.5° | 115.6° |
| H14 | C9 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | S1 | 145.9° | 145.0° |
| C1 | C2 | C3 | C4 | 109.3° | 107.5° |
| C1 | C2 | S1 | C4 | 142.5° | 145.8° |
| C1 | C2 | S1 | O1 | 59.4° | 146.1° |
| C1 | C2 | S1 | O2 | 69.5° | 77.2° |
| C1 | C2 | S1 | N1 | 174.3° | 34.5° |
| C1 | C2 | C4 | H6 | 142.7° | 0.0° |
| C1 | C2 | C4 | H7 | 1.5° | 145.1° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 141.2° | 0.0° |
| C1 | C2 | C3 | H5 | 0.2° | 145.0° |
| C2 | C3 | C4 | H4 | 109.5° | 107.5° |
| C2 | C3 | C4 | H5 | 109.5° | 107.5° |
| C3 | C2 | S1 | C4 | 69.7° | 68.6° |
| C3 | C2 | S1 | O1 | 152.8° | 68.3° |
| C3 | C2 | S1 | O2 | 78.3° | 68.5° |
| C3 | C2 | S1 | N1 | 37.9° | 179.9° |
| C3 | C2 | C4 | H6 | 109.4° | 107.5° |
| C3 | C2 | C4 | H7 | 109.4° | 107.5° |
| C3 | C2 | C1 | H3 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 180.0° |
| C3 | C2 | C1 | H1 | 60.0° | 60.1° |
| C2 | C3 | H4 | H5 | 144.7° | 145.7° |
| C3 | C4 | H6 | H7 | 144.8° | 145.7° |
| C4 | C3 | H4 | H5 | 144.7° | 145.7° |
| C2 | S1 | O1 | O2 | 122.6° | 131.5° |
| C2 | S1 | O1 | N1 | 116.4° | 111.7° |
| C2 | S1 | O2 | N1 | 116.9° | 111.7° |
| C2 | S1 | N1 | C5 | 125.0° | 90.0° |
| C2 | S1 | N1 | C9 | 99.1° | 89.7° |
| S1 | C2 | C4 | H6 | 3.0° | 145.1° |
| S1 | C2 | C4 | H7 | 138.2° | 0.0° |
| S1 | C2 | C1 | H3 | 31.2° | 85.6° |
| S1 | C2 | C1 | H2 | 151.2° | 34.4° |
| S1 | C2 | C1 | H1 | 88.8° | 154.3° |
| S1 | C2 | C3 | H4 | 4.6° | 145.0° |
| S1 | C2 | C3 | H5 | 145.7° | 0.1° |
| O1 | S1 | O2 | N1 | 120.6° | 116.7° |
| O1 | S1 | N1 | C5 | 9.3° | 153.9° |
| O1 | S1 | C2 | C4 | 83.1° | 0.3° |
| O1 | S1 | N1 | C9 | 145.2° | 26.4° |
| O2 | S1 | N1 | C5 | 118.6° | 26.1° |
| O2 | S1 | C2 | C4 | 148.0° | 137.1° |
| O2 | S1 | N1 | C9 | 17.3° | 154.2° |
| S1 | N1 | C5 | C9 | 134.4° | 179.7° |
| S1 | N1 | C5 | C6 | 174.1° | 118.5° |
| S1 | N1 | C9 | C8 | 145.8° | 137.3° |
| N1 | S1 | C2 | C4 | 31.8° | 111.3° |
| S1 | N1 | C5 | H9 | 65.3° | 122.0° |
| S1 | N1 | C5 | H8 | 53.4° | 1.2° |
| S1 | N1 | C9 | H14 | 93.4° | 17.4° |
| S1 | N1 | C9 | H13 | 24.9° | 102.8° |
| N1 | C5 | C6 | H9 | 120.6° | 119.6° |
| N1 | C5 | C6 | H8 | 120.7° | 119.7° |
| N1 | C5 | C6 | C7 | 53.0° | 45.5° |
| C5 | N1 | C9 | C8 | 12.4° | 43.0° |
| N1 | C5 | H9 | H8 | 118.1° | 120.8° |
| N1 | C5 | C6 | H10 | 66.9° | 165.8° |
| N1 | C5 | C6 | H11 | 172.9° | 74.8° |
| C5 | N1 | C9 | H14 | 133.2° | 162.9° |
| C5 | N1 | C9 | H13 | 108.5° | 76.9° |
| C5 | C6 | C7 | H10 | 119.9° | 120.3° |
| C5 | C6 | C7 | H11 | 119.9° | 120.2° |
| C5 | C6 | C7 | C8 | 43.2° | 18.9° |
| C6 | C5 | N1 | C9 | 39.6° | 61.9° |
| C6 | C5 | H9 | H8 | 118.1° | 120.8° |
| C5 | C6 | H10 | H11 | 120.3° | 119.5° |
| C5 | C6 | C7 | H12 | 136.8° | 161.0° |
| C6 | C7 | C8 | H12 | 180.0° | 179.9° |
| C6 | C7 | C8 | F1 | 163.3° | 179.1° |
| C6 | C7 | C8 | C9 | 18.0° | 0.8° |
| C7 | C6 | C5 | H9 | 173.7° | 74.1° |
| C7 | C6 | C5 | H8 | 67.6° | 165.1° |
| C7 | C6 | H10 | H11 | 120.4° | 119.6° |
| C7 | C8 | F1 | C9 | 178.8° | 179.9° |
| C7 | C8 | C9 | N1 | 0.8° | 11.0° |
| C8 | C7 | C6 | H10 | 76.7° | 139.2° |
| C8 | C7 | C6 | H11 | 163.1° | 101.3° |
| C7 | C8 | C9 | H14 | 121.6° | 130.9° |
| C7 | C8 | C9 | H13 | 120.0° | 109.0° |
| F1 | C8 | C9 | N1 | 179.6° | 169.0° |
| F1 | C8 | C7 | H12 | 16.7° | 0.9° |
| F1 | C8 | C9 | H14 | 59.6° | 49.0° |
| F1 | C8 | C9 | H13 | 58.8° | 71.1° |
| C8 | C9 | N1 | H14 | 120.8° | 119.9° |
| C8 | C9 | N1 | H13 | 120.8° | 119.9° |
| C9 | C8 | C7 | H12 | 162.0° | 179.1° |
| C8 | C9 | H14 | H13 | 117.5° | 120.1° |
| C2 | C4 | H6 | H7 | 144.8° | 145.7° |
| C4 | C2 | C1 | H3 | 110.1° | 128.6° |
| C4 | C2 | C1 | H2 | 9.8° | 111.4° |
| C4 | C2 | C1 | H1 | 129.8° | 8.6° |
| C9 | N1 | C5 | H9 | 160.3° | 57.7° |
| C9 | N1 | C5 | H8 | 81.0° | 178.5° |
| N1 | C9 | H14 | H13 | 117.5° | 120.2° |
| H6 | C4 | C3 | H4 | 0.0° | 0.0° |
| H6 | C4 | C3 | H5 | 141.1° | 145.0° |
| H7 | C4 | C3 | H4 | 141.1° | 145.0° |
| H7 | C4 | C3 | H5 | 0.1° | 0.0° |
| H9 | C5 | C6 | H10 | 53.8° | 46.2° |
| H9 | C5 | C6 | H11 | 66.5° | 165.6° |
| H8 | C5 | C6 | H10 | 172.5° | 74.5° |
| H8 | C5 | C6 | H11 | 52.3° | 44.8° |
| H10 | C6 | C7 | H12 | 103.3° | 40.7° |
| H11 | C6 | C7 | H12 | 16.9° | 78.8° |
| H3 | C1 | H2 | H1 | 120.0° | 120.0° |
