LOT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | S | doub | 1.42Å | 1.43Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| S | N | sing | 1.66Å | 1.60Å | |
| S | C | sing | 1.76Å | 1.77Å | |
| C8 | C | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| O2 | C3 | doub | 1.21Å | 1.22Å | |
| C1 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | N2 | sing | 1.40Å | 1.44Å | |
| C3 | N2 | sing | 1.34Å | 1.40Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| N2 | C6 | sing | 1.34Å | 1.40Å | |
| C4 | C5 | sing | 1.54Å | 1.52Å | |
| C6 | O3 | doub | 1.21Å | 1.22Å | |
| C6 | C5 | sing | 1.51Å | 1.50Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | S | O1 | 118.7° | 123.1° |
| O | S | N | 107.2° | 106.4° |
| O | S | C | 107.4° | 106.4° |
| O1 | S | N | 107.3° | 106.4° |
| O1 | S | C | 107.4° | 106.4° |
| N | S | C | 108.5° | 107.2° |
| S | N | H6 | 109.5° | 120.0° |
| S | N | H7 | 109.5° | 120.0° |
| S | C | C8 | 119.6° | 120.4° |
| S | C | C1 | 121.6° | 120.3° |
| C | C8 | C7 | 119.3° | 118.5° |
| C8 | C | C1 | 118.7° | 119.3° |
| C | C8 | H5 | 120.3° | 120.8° |
| C8 | C7 | C2 | 117.7° | 119.1° |
| C8 | C7 | H4 | 121.2° | 120.5° |
| C7 | C8 | H5 | 120.4° | 120.7° |
| C | C1 | N1 | 123.0° | 120.8° |
| C | C1 | H1 | 118.5° | 119.6° |
| C7 | C2 | N1 | 123.9° | 120.6° |
| C7 | C2 | N2 | 120.0° | 119.7° |
| C2 | C7 | H4 | 121.2° | 120.4° |
| O2 | C3 | N2 | 123.9° | 125.4° |
| O2 | C3 | C4 | 127.9° | 125.4° |
| C1 | N1 | C2 | 117.4° | 121.6° |
| N1 | C1 | H1 | 118.5° | 119.5° |
| N1 | C2 | N2 | 116.2° | 119.7° |
| C2 | N2 | C3 | 123.6° | 122.8° |
| C2 | N2 | C6 | 123.7° | 122.7° |
| N2 | C3 | C4 | 108.1° | 109.2° |
| C3 | N2 | C6 | 112.7° | 114.5° |
| C3 | C4 | C5 | 105.6° | 103.6° |
| C3 | C4 | H2 | 110.4° | 110.6° |
| C3 | C4 | H8 | 110.4° | 110.6° |
| N2 | C6 | O3 | 124.0° | 125.4° |
| N2 | C6 | C5 | 108.1° | 109.2° |
| C4 | C5 | C6 | 105.5° | 103.5° |
| C5 | C4 | H2 | 110.4° | 110.6° |
| C4 | C5 | H3 | 110.4° | 110.6° |
| C5 | C4 | H8 | 110.4° | 110.6° |
| C4 | C5 | H9 | 110.4° | 110.6° |
| O3 | C6 | C5 | 127.9° | 125.4° |
| C6 | C5 | H3 | 110.4° | 110.6° |
| C6 | C5 | H9 | 110.5° | 110.7° |
| H2 | C4 | H8 | 109.4° | 110.7° |
| H3 | C5 | H9 | 109.5° | 110.6° |
| H6 | N | H7 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | S | O1 | N | 121.6° | 122.9° |
| O | S | O1 | C | 122.0° | 122.9° |
| O | S | N | C | 115.8° | 113.5° |
| O | S | C | C8 | 12.1° | 23.6° |
| O | S | C | C1 | 168.0° | 156.5° |
| O | S | N | H6 | 180.0° | 113.6° |
| O | S | N | H7 | 60.0° | 66.5° |
| O1 | S | N | C | 115.7° | 113.6° |
| O1 | S | C | C8 | 140.8° | 156.5° |
| O1 | S | C | C1 | 39.3° | 23.6° |
| O1 | S | N | H6 | 51.5° | 113.5° |
| O1 | S | N | H7 | 171.5° | 66.4° |
| N | S | C | C8 | 103.5° | 90.0° |
| N | S | C | C1 | 76.3° | 90.0° |
| S | N | H6 | H7 | 120.0° | 180.0° |
| S | C | C8 | C1 | 179.8° | 180.0° |
| S | C | C8 | C7 | 179.5° | 179.5° |
| S | C | C1 | N1 | 179.4° | 180.0° |
| S | C | C1 | H1 | 0.6° | 0.2° |
| S | C | C8 | H5 | 0.5° | 0.1° |
| C | S | N | H6 | 64.2° | 0.0° |
| C | S | N | H7 | 55.8° | 180.0° |
| C | C8 | C7 | H5 | 180.0° | 179.4° |
| C | C8 | C7 | C2 | 0.1° | 0.8° |
| C8 | C | C1 | N1 | 0.4° | 0.0° |
| C8 | C | C1 | H1 | 179.6° | 179.7° |
| C | C8 | C7 | H4 | 179.9° | 179.7° |
| C7 | C8 | C | C1 | 0.3° | 0.6° |
| C8 | C7 | C2 | H4 | 180.0° | 179.5° |
| C8 | C7 | C2 | N1 | 0.4° | 0.5° |
| C8 | C7 | C2 | N2 | 179.3° | 179.5° |
| C | C1 | N1 | H1 | 180.0° | 179.8° |
| C | C1 | N1 | C2 | 0.1° | 0.3° |
| C1 | C | C8 | H5 | 179.7° | 180.0° |
| C7 | C2 | N1 | C1 | 0.3° | 0.0° |
| C7 | C2 | N1 | N2 | 179.7° | 180.0° |
| C7 | C2 | N2 | C3 | 51.6° | 12.7° |
| C7 | C2 | N2 | C6 | 128.0° | 167.3° |
| C2 | C7 | C8 | H5 | 179.9° | 179.8° |
| O2 | C3 | N2 | C2 | 0.6° | 0.3° |
| O2 | C3 | N2 | C4 | 179.8° | 179.7° |
| O2 | C3 | N2 | C6 | 179.7° | 179.7° |
| O2 | C3 | C4 | C5 | 179.9° | 179.7° |
| O2 | C3 | C4 | H2 | 60.5° | 61.8° |
| O2 | C3 | C4 | H8 | 60.7° | 61.2° |
| C1 | N1 | C2 | N2 | 179.4° | 180.0° |
| N1 | C2 | N2 | C3 | 128.7° | 167.3° |
| N1 | C2 | N2 | C6 | 51.7° | 12.7° |
| C2 | N1 | C1 | H1 | 179.9° | 180.0° |
| N1 | C2 | C7 | H4 | 179.6° | 180.0° |
| C2 | N2 | C3 | C6 | 179.7° | 180.0° |
| C2 | N2 | C3 | C4 | 179.6° | 180.0° |
| C2 | N2 | C6 | O3 | 0.7° | 0.0° |
| C2 | N2 | C6 | C5 | 179.4° | 180.0° |
| N2 | C2 | C7 | H4 | 0.7° | 0.0° |
| N2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | N2 | C6 | O3 | 179.6° | 180.0° |
| C3 | N2 | C6 | C5 | 0.3° | 0.0° |
| N2 | C3 | C4 | H2 | 119.2° | 118.5° |
| N2 | C3 | C4 | H8 | 119.5° | 118.6° |
| C4 | C3 | N2 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H2 | 119.4° | 118.5° |
| C3 | C4 | C5 | H8 | 119.4° | 118.5° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | H2 | H8 | 121.8° | 122.9° |
| C3 | C4 | C5 | H3 | 119.6° | 118.5° |
| C3 | C4 | C5 | H9 | 119.1° | 118.6° |
| N2 | C6 | C5 | C4 | 0.3° | 0.0° |
| N2 | C6 | O3 | C5 | 179.8° | 180.0° |
| N2 | C6 | C5 | H3 | 119.7° | 118.5° |
| N2 | C6 | C5 | H9 | 119.0° | 118.6° |
| C4 | C5 | C6 | O3 | 179.5° | 180.0° |
| C4 | C5 | C6 | H3 | 119.3° | 118.5° |
| C4 | C5 | C6 | H9 | 119.4° | 118.6° |
| C5 | C4 | H2 | H8 | 121.8° | 122.9° |
| C4 | C5 | H3 | H9 | 121.8° | 122.9° |
| O3 | C6 | C5 | H3 | 60.2° | 61.4° |
| O3 | C6 | C5 | H9 | 61.1° | 61.4° |
| C6 | C5 | C4 | H2 | 119.1° | 118.5° |
| C6 | C5 | H3 | H9 | 121.8° | 123.0° |
| C6 | C5 | C4 | H8 | 119.7° | 118.5° |
| H2 | C4 | C5 | H3 | 0.2° | 0.0° |
| H2 | C4 | C5 | H9 | 121.5° | 122.8° |
| H3 | C5 | C4 | H8 | 121.0° | 123.0° |
| H4 | C7 | C8 | H5 | 0.1° | 0.3° |
| H8 | C4 | C5 | H9 | 0.3° | 0.1° |
