TNU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | N2 | sing | 1.70Å | 1.67Å | Aromatic |
| S | C6 | sing | 1.72Å | 1.74Å | Aromatic |
| C | C1 | sing | 1.53Å | 1.51Å | |
| N2 | C7 | doub | 1.30Å | 1.31Å | Aromatic |
| O | C1 | sing | 1.43Å | 1.42Å | |
| O | C2 | sing | 1.43Å | 1.44Å | |
| C1 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | N | sing | 1.47Å | 1.48Å | |
| C6 | N | sing | 1.38Å | 1.34Å | |
| C6 | N1 | doub | 1.32Å | 1.31Å | Aromatic |
| C7 | N1 | sing | 1.31Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.49Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| N | C3 | sing | 1.47Å | 1.47Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | S | C6 | 91.9° | 94.6° |
| S | N2 | C7 | 107.9° | 105.8° |
| S | C6 | N | 125.1° | 127.5° |
| S | C6 | N1 | 111.5° | 105.0° |
| C | C1 | O | 106.6° | 109.5° |
| C | C1 | C4 | 114.1° | 109.5° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.4° |
| C | C1 | H11 | 108.8° | 109.5° |
| N2 | C7 | N1 | 119.6° | 117.9° |
| N2 | C7 | C8 | 118.9° | 121.1° |
| C1 | O | C2 | 113.1° | 113.8° |
| O | C1 | C4 | 108.8° | 109.3° |
| O | C1 | H11 | 110.0° | 109.6° |
| O | C2 | C3 | 111.4° | 109.2° |
| O | C2 | H12 | 109.0° | 109.5° |
| O | C2 | H13 | 109.0° | 109.5° |
| C1 | C4 | C5 | 111.6° | 109.5° |
| C1 | C4 | N | 108.6° | 109.3° |
| C1 | C4 | H1 | 107.9° | 109.5° |
| C4 | C1 | H11 | 108.5° | 109.5° |
| C5 | C4 | N | 112.2° | 109.5° |
| C5 | C4 | H1 | 108.0° | 109.5° |
| C4 | C5 | H2 | 109.5° | 109.5° |
| C4 | C5 | H3 | 109.4° | 109.5° |
| C4 | C5 | H4 | 109.4° | 109.5° |
| C4 | N | C6 | 121.4° | 111.0° |
| C4 | N | C3 | 114.3° | 110.7° |
| N | C4 | H1 | 108.5° | 109.5° |
| N | C6 | N1 | 123.4° | 127.6° |
| C6 | N | C3 | 120.6° | 111.0° |
| C6 | N1 | C7 | 109.1° | 116.8° |
| N1 | C7 | C8 | 121.5° | 121.1° |
| C7 | C8 | H5 | 109.5° | 109.5° |
| C7 | C8 | H6 | 109.5° | 109.5° |
| C7 | C8 | H7 | 109.5° | 109.4° |
| C2 | C3 | N | 109.2° | 109.3° |
| C3 | C2 | H12 | 109.0° | 109.5° |
| C3 | C2 | H13 | 109.0° | 109.5° |
| C2 | C3 | H14 | 109.5° | 109.5° |
| C2 | C3 | H15 | 109.5° | 109.5° |
| N | C3 | H14 | 109.6° | 109.5° |
| N | C3 | H15 | 109.5° | 109.5° |
| H2 | C5 | H3 | 109.5° | 109.4° |
| H2 | C5 | H4 | 109.5° | 109.5° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.4° | 109.5° |
| H5 | C8 | H7 | 109.4° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H8 | C | H9 | 109.4° | 109.5° |
| H8 | C | H10 | 109.5° | 109.5° |
| H9 | C | H10 | 109.4° | 109.4° |
| H12 | C2 | H13 | 109.4° | 109.5° |
| H14 | C3 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | S | C6 | N | 178.5° | 180.0° |
| N2 | S | C6 | N1 | 0.4° | 0.1° |
| S | N2 | C7 | N1 | 0.5° | 0.0° |
| S | N2 | C7 | C8 | 178.5° | 180.0° |
| C6 | S | N2 | C7 | 0.5° | 0.0° |
| S | C6 | N | C4 | 21.5° | 121.3° |
| S | C6 | N | N1 | 178.8° | 179.9° |
| S | C6 | N1 | C7 | 0.2° | 0.1° |
| S | C6 | N | C3 | 135.4° | 115.2° |
| C | C1 | O | C4 | 123.5° | 120.0° |
| C | C1 | O | H11 | 117.8° | 120.1° |
| C | C1 | O | C2 | 169.0° | 178.6° |
| C | C1 | C4 | H11 | 121.4° | 120.0° |
| C | C1 | C4 | C5 | 70.5° | 63.2° |
| C | C1 | C4 | N | 165.3° | 176.8° |
| C | C1 | C4 | H1 | 47.9° | 56.9° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| N2 | C7 | N1 | C6 | 0.2° | 0.1° |
| N2 | C7 | N1 | C8 | 179.0° | 180.0° |
| N2 | C7 | C8 | H5 | 0.0° | 90.0° |
| N2 | C7 | C8 | H6 | 120.0° | 30.0° |
| N2 | C7 | C8 | H7 | 120.0° | 150.0° |
| O | C1 | C4 | H11 | 119.7° | 120.0° |
| O | C1 | C4 | C5 | 170.6° | 176.8° |
| O | C1 | C4 | N | 46.4° | 56.8° |
| C1 | O | C2 | C3 | 21.3° | 58.7° |
| O | C1 | C4 | H1 | 71.0° | 63.1° |
| O | C1 | C | H8 | 180.0° | 60.0° |
| O | C1 | C | H9 | 60.0° | 180.0° |
| O | C1 | C | H10 | 60.0° | 60.0° |
| C1 | O | C2 | H12 | 99.0° | 61.3° |
| C1 | O | C2 | H13 | 141.5° | 178.6° |
| C2 | O | C1 | C4 | 67.5° | 58.7° |
| O | C2 | C3 | H12 | 120.3° | 119.9° |
| O | C2 | C3 | H13 | 120.3° | 120.0° |
| O | C2 | C3 | N | 40.5° | 56.9° |
| C2 | O | C1 | H11 | 51.2° | 61.3° |
| O | C2 | H12 | H13 | 119.1° | 120.1° |
| O | C2 | C3 | H14 | 79.5° | 63.1° |
| O | C2 | C3 | H15 | 160.5° | 176.8° |
| C1 | C4 | C5 | N | 122.1° | 119.8° |
| C1 | C4 | C5 | H1 | 118.4° | 120.1° |
| C1 | C4 | N | H1 | 117.0° | 120.0° |
| C1 | C4 | N | C6 | 142.9° | 177.6° |
| C1 | C4 | N | C3 | 15.4° | 58.6° |
| C1 | C4 | C5 | H2 | 180.0° | 175.5° |
| C1 | C4 | C5 | H3 | 60.0° | 64.5° |
| C1 | C4 | C5 | H4 | 60.0° | 55.5° |
| C4 | C1 | C | H8 | 59.8° | 179.8° |
| C4 | C1 | C | H9 | 60.1° | 60.2° |
| C4 | C1 | C | H10 | 179.9° | 59.8° |
| C5 | C4 | N | H1 | 119.2° | 120.1° |
| C5 | C4 | N | C6 | 93.3° | 57.7° |
| C5 | C4 | N | C3 | 108.4° | 178.5° |
| C4 | C5 | H2 | H3 | 120.0° | 120.0° |
| C4 | C5 | H2 | H4 | 120.0° | 120.0° |
| C4 | C5 | H3 | H4 | 119.9° | 120.0° |
| C5 | C4 | C1 | H11 | 50.9° | 56.8° |
| C4 | N | C6 | C3 | 157.0° | 123.6° |
| C4 | N | C6 | N1 | 159.7° | 58.9° |
| C4 | N | C3 | C2 | 60.0° | 58.6° |
| N | C4 | C5 | H2 | 57.9° | 55.7° |
| N | C4 | C5 | H3 | 177.9° | 175.7° |
| N | C4 | C5 | H4 | 62.1° | 64.3° |
| N | C4 | C1 | H11 | 73.2° | 63.1° |
| C4 | N | C3 | H14 | 59.9° | 61.4° |
| C4 | N | C3 | H15 | 180.0° | 178.5° |
| N | C6 | N1 | C7 | 178.7° | 180.0° |
| C6 | N | C3 | C2 | 98.4° | 177.6° |
| C6 | N | C4 | H1 | 25.9° | 62.4° |
| C6 | N | C3 | H14 | 141.6° | 62.4° |
| C6 | N | C3 | H15 | 21.5° | 57.7° |
| C6 | N1 | C7 | C8 | 178.8° | 179.9° |
| N1 | C6 | N | C3 | 43.3° | 64.7° |
| N1 | C7 | C8 | H5 | 179.0° | 90.0° |
| N1 | C7 | C8 | H6 | 59.0° | 150.0° |
| N1 | C7 | C8 | H7 | 61.0° | 30.0° |
| C7 | C8 | H5 | H6 | 120.0° | 120.0° |
| C7 | C8 | H5 | H7 | 120.0° | 120.0° |
| C7 | C8 | H6 | H7 | 120.0° | 120.0° |
| C2 | C3 | N | H14 | 120.0° | 120.0° |
| C2 | C3 | N | H15 | 120.0° | 119.9° |
| C3 | C2 | H12 | H13 | 119.1° | 120.1° |
| C2 | C3 | H14 | H15 | 120.1° | 120.1° |
| C3 | N | C4 | H1 | 132.4° | 61.4° |
| N | C3 | C2 | H12 | 160.8° | 63.1° |
| N | C3 | C2 | H13 | 79.8° | 176.8° |
| N | C3 | H14 | H15 | 120.1° | 120.1° |
| H1 | C4 | C5 | H2 | 61.6° | 64.4° |
| H1 | C4 | C5 | H3 | 58.4° | 55.6° |
| H1 | C4 | C5 | H4 | 178.4° | 175.6° |
| H1 | C4 | C1 | H11 | 169.4° | 176.9° |
| H2 | C5 | H3 | H4 | 120.0° | 120.0° |
| H5 | C8 | H6 | H7 | 119.9° | 120.0° |
| H8 | C | H9 | H10 | 120.0° | 120.0° |
| H8 | C | C1 | H11 | 61.5° | 60.2° |
| H9 | C | C1 | H11 | 178.6° | 59.9° |
| H10 | C | C1 | H11 | 58.6° | 179.8° |
| H12 | C2 | C3 | H14 | 40.8° | 177.0° |
| H12 | C2 | C3 | H15 | 79.2° | 56.8° |
| H13 | C2 | C3 | H14 | 160.2° | 56.8° |
| H13 | C2 | C3 | H15 | 40.2° | 63.3° |
