RWS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N | sing | 1.26Å | 1.34Å | Aromatic |
| N1 | C2 | doub | 1.30Å | 1.33Å | Aromatic |
| N | C1 | doub | 1.29Å | 1.34Å | Aromatic |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C7 | N2 | sing | 1.47Å | 1.47Å | |
| C6 | C5 | sing | 1.53Å | 1.50Å | |
| C2 | N2 | sing | 1.39Å | 1.36Å | |
| C2 | S | sing | 1.77Å | 1.80Å | Aromatic |
| N2 | C3 | sing | 1.47Å | 1.46Å | |
| C1 | C | sing | 1.51Å | 1.47Å | |
| C1 | S | sing | 1.76Å | 1.75Å | Aromatic |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | N1 | C2 | 113.1° | 117.6° |
| N1 | N | C1 | 115.4° | 118.0° |
| N1 | C2 | N2 | 128.2° | 126.2° |
| N1 | C2 | S | 112.5° | 107.7° |
| N | C1 | C | 126.3° | 126.1° |
| N | C1 | S | 112.2° | 107.9° |
| C6 | C7 | N2 | 107.5° | 109.5° |
| C7 | C6 | C5 | 109.4° | 109.3° |
| C7 | C6 | H5 | 109.5° | 109.6° |
| C7 | C6 | H6 | 109.5° | 109.5° |
| C6 | C7 | H7 | 110.0° | 109.4° |
| C6 | C7 | H8 | 109.9° | 109.4° |
| C7 | N2 | C2 | 124.1° | 111.0° |
| C7 | N2 | C3 | 116.9° | 111.2° |
| N2 | C7 | H7 | 109.9° | 109.5° |
| N2 | C7 | H8 | 110.0° | 109.5° |
| C6 | C5 | C4 | 111.4° | 109.2° |
| C6 | C5 | H3 | 109.0° | 109.5° |
| C6 | C5 | H4 | 109.0° | 109.6° |
| C5 | C6 | H5 | 109.5° | 109.5° |
| C5 | C6 | H6 | 109.5° | 109.5° |
| N2 | C2 | S | 119.2° | 126.1° |
| C2 | N2 | C3 | 116.8° | 111.0° |
| C2 | S | C1 | 86.8° | 88.9° |
| N2 | C3 | C4 | 112.0° | 109.5° |
| N2 | C3 | H12 | 108.9° | 109.5° |
| N2 | C3 | H13 | 108.8° | 109.4° |
| C | C1 | S | 121.4° | 126.1° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.4° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| C5 | C4 | C3 | 110.6° | 109.3° |
| C5 | C4 | H1 | 109.2° | 109.5° |
| C5 | C4 | H2 | 109.2° | 109.5° |
| C4 | C5 | H3 | 109.0° | 109.5° |
| C4 | C5 | H4 | 109.0° | 109.5° |
| C3 | C4 | H1 | 109.2° | 109.5° |
| C3 | C4 | H2 | 109.2° | 109.5° |
| C4 | C3 | H12 | 108.8° | 109.5° |
| C4 | C3 | H13 | 108.8° | 109.4° |
| H1 | C4 | H2 | 109.4° | 109.4° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.4° |
| H9 | C | H11 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.5° |
| H12 | C3 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | N1 | C2 | N2 | 176.2° | 180.0° |
| N | N1 | C2 | S | 0.5° | 0.0° |
| N1 | N | C1 | C | 176.6° | 180.0° |
| N1 | N | C1 | S | 1.4° | 0.0° |
| C2 | N1 | N | C1 | 1.2° | 0.0° |
| N1 | C2 | N2 | C7 | 8.1° | 0.1° |
| N1 | C2 | N2 | S | 176.5° | 179.9° |
| N1 | C2 | N2 | C3 | 170.5° | 124.3° |
| N1 | C2 | S | C1 | 0.2° | 0.0° |
| N | C1 | S | C2 | 0.9° | 0.0° |
| N | C1 | C | S | 177.8° | 180.0° |
| N | C1 | C | H9 | 0.0° | 89.9° |
| N | C1 | C | H10 | 120.0° | 30.0° |
| N | C1 | C | H11 | 120.0° | 150.0° |
| C6 | C7 | N2 | H7 | 119.7° | 120.0° |
| C6 | C7 | N2 | H8 | 119.7° | 120.0° |
| C7 | C6 | C5 | H5 | 120.0° | 120.0° |
| C7 | C6 | C5 | H6 | 120.0° | 119.9° |
| C6 | C7 | N2 | C2 | 156.9° | 174.2° |
| C6 | C7 | N2 | C3 | 5.5° | 61.7° |
| C7 | C6 | C5 | C4 | 59.4° | 57.6° |
| C7 | C6 | C5 | H3 | 60.9° | 62.2° |
| C7 | C6 | C5 | H4 | 179.7° | 177.6° |
| C7 | C6 | H5 | H6 | 120.0° | 120.1° |
| C6 | C7 | H7 | H8 | 120.9° | 119.9° |
| N2 | C7 | C6 | C5 | 60.0° | 59.2° |
| C7 | N2 | C2 | C3 | 162.4° | 124.2° |
| C7 | N2 | C2 | S | 175.4° | 180.0° |
| C7 | N2 | C3 | C4 | 49.8° | 61.7° |
| N2 | C7 | C6 | H5 | 180.0° | 179.1° |
| N2 | C7 | C6 | H6 | 60.0° | 60.8° |
| N2 | C7 | H7 | H8 | 120.9° | 120.0° |
| C7 | N2 | C3 | H12 | 70.5° | 178.2° |
| C7 | N2 | C3 | H13 | 170.2° | 58.3° |
| C6 | C5 | C4 | H3 | 120.3° | 119.9° |
| C6 | C5 | C4 | H4 | 120.3° | 120.0° |
| C6 | C5 | C4 | C3 | 3.9° | 57.6° |
| C6 | C5 | C4 | H1 | 124.1° | 62.4° |
| C6 | C5 | C4 | H2 | 116.3° | 177.7° |
| C6 | C5 | H3 | H4 | 119.1° | 120.2° |
| C5 | C6 | H5 | H6 | 120.0° | 120.1° |
| C5 | C6 | C7 | H7 | 179.6° | 60.9° |
| C5 | C6 | C7 | H8 | 59.7° | 179.2° |
| N2 | C2 | S | C1 | 177.2° | 180.0° |
| C2 | N2 | C3 | C4 | 146.5° | 174.2° |
| C2 | N2 | C7 | H7 | 37.3° | 65.8° |
| C2 | N2 | C7 | H8 | 83.4° | 54.2° |
| C2 | N2 | C3 | H12 | 93.2° | 54.1° |
| C2 | N2 | C3 | H13 | 26.1° | 65.8° |
| S | C2 | N2 | C3 | 13.0° | 55.8° |
| C2 | S | C1 | C | 177.3° | 180.0° |
| N2 | C3 | C4 | C5 | 49.5° | 59.1° |
| N2 | C3 | C4 | H12 | 120.4° | 120.1° |
| N2 | C3 | C4 | H13 | 120.4° | 119.9° |
| N2 | C3 | C4 | H1 | 70.7° | 60.9° |
| N2 | C3 | C4 | H2 | 169.7° | 179.1° |
| C3 | N2 | C7 | H7 | 125.1° | 58.3° |
| C3 | N2 | C7 | H8 | 114.2° | 178.3° |
| N2 | C3 | H12 | H13 | 118.9° | 119.9° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| S | C1 | C | H9 | 177.8° | 90.0° |
| S | C1 | C | H10 | 62.1° | 150.0° |
| S | C1 | C | H11 | 57.8° | 30.0° |
| C5 | C4 | C3 | H1 | 120.2° | 120.0° |
| C5 | C4 | C3 | H2 | 120.2° | 120.0° |
| C5 | C4 | H1 | H2 | 119.5° | 120.0° |
| C4 | C5 | H3 | H4 | 119.1° | 120.1° |
| C4 | C5 | C6 | H5 | 179.4° | 177.6° |
| C4 | C5 | C6 | H6 | 60.6° | 62.3° |
| C5 | C4 | C3 | H12 | 70.8° | 179.2° |
| C5 | C4 | C3 | H13 | 169.9° | 60.8° |
| C3 | C4 | H1 | H2 | 119.4° | 120.1° |
| C3 | C4 | C5 | H3 | 116.4° | 62.2° |
| C3 | C4 | C5 | H4 | 124.2° | 177.7° |
| C4 | C3 | H12 | H13 | 118.8° | 120.0° |
| H1 | C4 | C5 | H3 | 3.8° | 177.8° |
| H1 | C4 | C5 | H4 | 115.6° | 57.7° |
| H1 | C4 | C3 | H12 | 169.0° | 59.2° |
| H1 | C4 | C3 | H13 | 49.7° | 179.2° |
| H2 | C4 | C5 | H3 | 123.4° | 57.8° |
| H2 | C4 | C5 | H4 | 4.0° | 62.3° |
| H2 | C4 | C3 | H12 | 49.4° | 60.8° |
| H2 | C4 | C3 | H13 | 69.9° | 59.2° |
| H3 | C5 | C6 | H5 | 59.1° | 57.7° |
| H3 | C5 | C6 | H6 | 179.1° | 177.8° |
| H4 | C5 | C6 | H5 | 60.3° | 62.4° |
| H4 | C5 | C6 | H6 | 59.7° | 57.7° |
| H5 | C6 | C7 | H7 | 60.4° | 59.1° |
| H5 | C6 | C7 | H8 | 60.3° | 60.9° |
| H6 | C6 | C7 | H7 | 59.7° | 179.2° |
| H6 | C6 | C7 | H8 | 179.7° | 59.2° |
| H9 | C | H10 | H11 | 120.0° | 120.0° |
