20J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| N13 | C2 | sing | 1.37Å | 1.38Å | |
| N13 | S10 | sing | 1.67Å | 1.68Å | |
| O12 | S10 | doub | 1.42Å | 1.42Å | |
| C2 | N3 | doub | 1.29Å | 1.28Å | |
| O11 | S10 | doub | 1.42Å | 1.41Å | |
| S10 | C9 | sing | 1.77Å | 1.77Å | |
| N3 | C4 | sing | 1.36Å | 1.36Å | |
| C9 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.37Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | CL1 | sing | 1.74Å | 1.74Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| N13 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N13 | 119.0° | 118.2° |
| C1 | C2 | N3 | 117.4° | 118.1° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | N13 | S10 | 117.0° | 116.2° |
| N13 | C2 | N3 | 123.7° | 123.7° |
| C2 | N13 | H7 | 121.5° | 121.8° |
| N13 | S10 | O12 | 107.7° | 107.0° |
| N13 | S10 | O11 | 104.8° | 107.2° |
| N13 | S10 | C9 | 106.3° | 103.3° |
| S10 | N13 | H7 | 121.5° | 122.0° |
| O12 | S10 | O11 | 124.1° | 123.7° |
| O12 | S10 | C9 | 105.9° | 107.0° |
| C2 | N3 | C4 | 129.9° | 127.6° |
| O11 | S10 | C9 | 106.9° | 107.0° |
| S10 | C9 | C4 | 116.7° | 117.3° |
| S10 | C9 | C8 | 122.1° | 121.5° |
| N3 | C4 | C9 | 120.7° | 120.8° |
| N3 | C4 | C5 | 120.7° | 120.6° |
| C4 | C9 | C8 | 121.2° | 121.2° |
| C9 | C4 | C5 | 118.6° | 118.6° |
| C9 | C8 | C7 | 119.7° | 119.6° |
| C9 | C8 | H6 | 120.2° | 120.2° |
| C4 | C5 | C6 | 120.2° | 120.0° |
| C4 | C5 | H4 | 119.9° | 120.0° |
| C8 | C7 | C6 | 120.2° | 120.0° |
| C8 | C7 | CL1 | 120.1° | 120.0° |
| C7 | C8 | H6 | 120.2° | 120.2° |
| C5 | C6 | C7 | 120.2° | 120.6° |
| C6 | C5 | H4 | 119.9° | 120.0° |
| C5 | C6 | H5 | 119.9° | 119.7° |
| C6 | C7 | CL1 | 119.7° | 120.0° |
| C7 | C6 | H5 | 119.9° | 119.7° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N13 | N3 | 179.0° | 179.7° |
| C1 | C2 | N13 | S10 | 159.6° | 149.6° |
| C1 | C2 | N3 | C4 | 179.1° | 177.5° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 119.9° |
| C1 | C2 | N13 | H7 | 20.3° | 30.2° |
| C2 | N13 | S10 | H7 | 180.0° | 179.8° |
| C2 | N13 | S10 | O12 | 87.2° | 149.1° |
| C2 | N13 | S10 | O11 | 138.9° | 76.4° |
| C2 | N13 | S10 | C9 | 26.0° | 36.4° |
| N13 | C2 | N3 | C4 | 1.9° | 2.8° |
| N13 | C2 | C1 | H1 | 179.1° | 179.7° |
| N13 | C2 | C1 | H2 | 60.9° | 60.2° |
| N13 | C2 | C1 | H3 | 59.1° | 59.7° |
| N13 | S10 | O12 | O11 | 122.7° | 125.1° |
| N13 | S10 | O12 | C9 | 113.4° | 110.2° |
| S10 | N13 | C2 | N3 | 19.4° | 30.7° |
| N13 | S10 | O11 | C9 | 112.5° | 110.3° |
| N13 | S10 | C9 | C4 | 17.4° | 22.8° |
| N13 | S10 | C9 | C8 | 163.3° | 157.7° |
| O12 | S10 | O11 | C9 | 123.5° | 124.8° |
| O12 | S10 | C9 | C4 | 97.0° | 135.5° |
| O12 | S10 | C9 | C8 | 82.4° | 45.0° |
| O12 | S10 | N13 | H7 | 92.8° | 31.1° |
| C2 | N3 | C4 | C9 | 11.9° | 13.2° |
| C2 | N3 | C4 | C5 | 167.1° | 167.6° |
| N3 | C2 | C1 | H1 | 0.0° | 0.0° |
| N3 | C2 | C1 | H2 | 120.0° | 120.0° |
| N3 | C2 | C1 | H3 | 120.0° | 120.0° |
| N3 | C2 | N13 | H7 | 160.7° | 149.5° |
| O11 | S10 | C9 | C4 | 128.9° | 90.1° |
| O11 | S10 | C9 | C8 | 51.8° | 89.4° |
| O11 | S10 | N13 | H7 | 41.1° | 103.4° |
| S10 | C9 | C4 | N3 | 0.9° | 1.0° |
| S10 | C9 | C4 | C8 | 179.3° | 179.5° |
| S10 | C9 | C4 | C5 | 180.0° | 178.1° |
| S10 | C9 | C8 | C7 | 179.7° | 178.8° |
| S10 | C9 | C8 | H6 | 0.3° | 1.3° |
| C9 | S10 | N13 | H7 | 154.0° | 143.8° |
| N3 | C4 | C9 | C5 | 179.1° | 179.2° |
| N3 | C4 | C9 | C8 | 179.8° | 179.5° |
| N3 | C4 | C5 | C6 | 179.8° | 179.7° |
| N3 | C4 | C5 | H4 | 0.2° | 0.3° |
| C4 | C9 | C8 | C7 | 0.4° | 0.7° |
| C9 | C4 | C5 | C6 | 0.7° | 1.1° |
| C9 | C4 | C5 | H4 | 179.3° | 178.9° |
| C4 | C9 | C8 | H6 | 179.6° | 179.2° |
| C8 | C9 | C4 | C5 | 0.7° | 1.4° |
| C9 | C8 | C7 | H6 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.1° | 0.2° |
| C9 | C8 | C7 | CL1 | 179.8° | 179.9° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.4° | 0.3° |
| C4 | C5 | C6 | H5 | 179.6° | 179.7° |
| C8 | C7 | C6 | C5 | 0.1° | 0.4° |
| C8 | C7 | C6 | CL1 | 179.8° | 180.0° |
| C8 | C7 | C6 | H5 | 179.9° | 179.6° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | CL1 | 179.7° | 179.7° |
| C7 | C6 | C5 | H4 | 179.6° | 179.7° |
| C6 | C7 | C8 | H6 | 179.9° | 179.9° |
| CL1 | C7 | C6 | H5 | 0.3° | 0.4° |
| CL1 | C7 | C8 | H6 | 0.2° | 0.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C5 | C6 | H5 | 0.4° | 0.3° |
