WBL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N | sing | 1.38Å | 1.32Å | Aromatic |
| N1 | C7 | doub | 1.30Å | 1.37Å | Aromatic |
| N | C6 | doub | 1.30Å | 1.33Å | Aromatic |
| N2 | C7 | sing | 1.39Å | 1.34Å | |
| C7 | S1 | sing | 1.76Å | 1.76Å | Aromatic |
| C6 | S1 | sing | 1.76Å | 1.74Å | Aromatic |
| C6 | S | sing | 1.76Å | 1.70Å | |
| S | C4 | sing | 1.81Å | 1.83Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | sing | 1.51Å | 1.50Å | |
| O1 | C3 | doub | 1.21Å | 1.21Å | |
| C3 | O | sing | 1.34Å | 1.35Å | |
| O | C2 | sing | 1.45Å | 1.41Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | N1 | C7 | 112.0° | 115.6° |
| N1 | N | C6 | 115.3° | 115.7° |
| N1 | C7 | N2 | 123.4° | 125.4° |
| N1 | C7 | S1 | 112.6° | 109.2° |
| N | C6 | S1 | 113.1° | 109.1° |
| N | C6 | S | 124.7° | 125.5° |
| N2 | C7 | S1 | 124.0° | 125.4° |
| C7 | N2 | H1 | 109.5° | 120.0° |
| C7 | N2 | H2 | 109.5° | 120.0° |
| C7 | S1 | C6 | 87.0° | 90.4° |
| S1 | C6 | S | 122.2° | 125.4° |
| C6 | S | C4 | 107.1° | 103.0° |
| S | C4 | C5 | 110.8° | 109.5° |
| S | C4 | C3 | 109.7° | 109.4° |
| S | C4 | H8 | 107.3° | 109.5° |
| C5 | C4 | C3 | 106.8° | 109.5° |
| C4 | C5 | H5 | 109.5° | 109.5° |
| C4 | C5 | H6 | 109.5° | 109.5° |
| C4 | C5 | H7 | 109.5° | 109.5° |
| C5 | C4 | H8 | 111.0° | 109.5° |
| C4 | C3 | O1 | 127.8° | 120.0° |
| C4 | C3 | O | 110.6° | 120.0° |
| C3 | C4 | H8 | 111.3° | 109.4° |
| O1 | C3 | O | 121.5° | 120.0° |
| C3 | O | C2 | 119.9° | 117.0° |
| O | C2 | C1 | 104.7° | 109.5° |
| O | C2 | H9 | 110.7° | 109.5° |
| O | C2 | H10 | 110.7° | 109.5° |
| C2 | C1 | C | 108.5° | 109.5° |
| C2 | C1 | H3 | 109.7° | 109.5° |
| C2 | C1 | H4 | 109.7° | 109.4° |
| C1 | C2 | H9 | 110.6° | 109.4° |
| C1 | C2 | H10 | 110.7° | 109.5° |
| C | C1 | H3 | 109.7° | 109.5° |
| C | C1 | H4 | 109.7° | 109.4° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| H1 | N2 | H2 | 109.5° | 120.0° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H5 | C5 | H7 | 109.5° | 109.4° |
| H6 | C5 | H7 | 109.4° | 109.5° |
| H9 | C2 | H10 | 109.5° | 109.4° |
| H11 | C | H12 | 109.5° | 109.4° |
| H11 | C | H13 | 109.4° | 109.4° |
| H12 | C | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | N1 | C7 | N2 | 179.1° | 180.0° |
| N | N1 | C7 | S1 | 0.1° | 0.0° |
| N1 | N | C6 | S1 | 0.4° | 0.0° |
| N1 | N | C6 | S | 177.9° | 180.0° |
| C7 | N1 | N | C6 | 0.1° | 0.0° |
| N1 | C7 | N2 | S1 | 179.2° | 180.0° |
| N1 | C7 | S1 | C6 | 0.3° | 0.0° |
| N1 | C7 | N2 | H1 | 0.0° | 0.1° |
| N1 | C7 | N2 | H2 | 120.0° | 180.0° |
| N | C6 | S1 | C7 | 0.4° | 0.0° |
| N | C6 | S1 | S | 178.4° | 180.0° |
| N | C6 | S | C4 | 140.0° | 0.0° |
| N2 | C7 | S1 | C6 | 178.9° | 180.0° |
| C7 | N2 | H1 | H2 | 120.0° | 179.9° |
| C7 | S1 | C6 | S | 178.0° | 180.0° |
| S1 | C7 | N2 | H1 | 179.2° | 179.9° |
| S1 | C7 | N2 | H2 | 60.8° | 0.0° |
| S1 | C6 | S | C4 | 41.8° | 180.0° |
| C6 | S | C4 | C5 | 56.4° | 65.0° |
| C6 | S | C4 | C3 | 61.3° | 175.0° |
| C6 | S | C4 | H8 | 177.7° | 55.0° |
| S | C4 | C5 | C3 | 119.4° | 120.0° |
| S | C4 | C5 | H8 | 119.1° | 120.0° |
| S | C4 | C3 | H8 | 118.6° | 120.0° |
| S | C4 | C3 | O1 | 33.2° | 20.0° |
| S | C4 | C3 | O | 147.4° | 160.0° |
| S | C4 | C5 | H5 | 180.0° | 60.0° |
| S | C4 | C5 | H6 | 60.0° | 60.0° |
| S | C4 | C5 | H7 | 60.0° | 180.0° |
| C5 | C4 | C3 | H8 | 121.3° | 120.0° |
| C5 | C4 | C3 | O1 | 86.9° | 100.0° |
| C5 | C4 | C3 | O | 92.6° | 80.0° |
| C4 | C5 | H5 | H6 | 120.0° | 120.0° |
| C4 | C5 | H5 | H7 | 120.0° | 120.0° |
| C4 | C5 | H6 | H7 | 120.0° | 120.0° |
| C4 | C3 | O1 | O | 179.4° | 180.0° |
| C4 | C3 | O | C2 | 179.5° | 180.0° |
| C3 | C4 | C5 | H5 | 60.6° | 180.0° |
| C3 | C4 | C5 | H6 | 179.4° | 60.0° |
| C3 | C4 | C5 | H7 | 59.4° | 60.1° |
| O1 | C3 | O | C2 | 0.0° | 0.0° |
| O1 | C3 | C4 | H8 | 151.8° | 140.0° |
| C3 | O | C2 | C1 | 58.5° | 180.0° |
| O | C3 | C4 | H8 | 28.8° | 40.0° |
| C3 | O | C2 | H9 | 177.8° | 60.0° |
| C3 | O | C2 | H10 | 60.7° | 60.0° |
| O | C2 | C1 | H9 | 119.2° | 120.0° |
| O | C2 | C1 | H10 | 119.3° | 120.0° |
| O | C2 | C1 | C | 174.2° | 180.0° |
| O | C2 | C1 | H3 | 54.3° | 60.0° |
| O | C2 | C1 | H4 | 65.9° | 60.0° |
| O | C2 | H9 | H10 | 122.2° | 120.0° |
| C2 | C1 | C | H3 | 119.8° | 120.0° |
| C2 | C1 | C | H4 | 119.8° | 119.9° |
| C2 | C1 | H3 | H4 | 120.4° | 120.0° |
| C1 | C2 | H9 | H10 | 122.2° | 120.0° |
| C2 | C1 | C | H11 | 180.0° | 60.0° |
| C2 | C1 | C | H12 | 60.0° | 60.0° |
| C2 | C1 | C | H13 | 60.0° | 180.0° |
| C | C1 | H3 | H4 | 120.5° | 120.0° |
| C | C1 | C2 | H9 | 66.6° | 60.0° |
| C | C1 | C2 | H10 | 54.9° | 60.0° |
| C1 | C | H11 | H12 | 120.0° | 120.1° |
| C1 | C | H11 | H13 | 120.0° | 120.1° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| H3 | C1 | C2 | H9 | 173.6° | 60.1° |
| H3 | C1 | C2 | H10 | 64.9° | 180.0° |
| H3 | C1 | C | H11 | 60.2° | 180.0° |
| H3 | C1 | C | H12 | 179.8° | 60.0° |
| H3 | C1 | C | H13 | 59.8° | 60.0° |
| H4 | C1 | C2 | H9 | 53.3° | 179.9° |
| H4 | C1 | C2 | H10 | 174.8° | 60.0° |
| H4 | C1 | C | H11 | 60.2° | 60.0° |
| H4 | C1 | C | H12 | 59.8° | 180.0° |
| H4 | C1 | C | H13 | 179.8° | 60.0° |
| H5 | C5 | H6 | H7 | 120.0° | 119.9° |
| H5 | C5 | C4 | H8 | 60.9° | 60.0° |
| H6 | C5 | C4 | H8 | 59.1° | 180.0° |
| H7 | C5 | C4 | H8 | 179.1° | 59.9° |
| H11 | C | H12 | H13 | 120.0° | 119.9° |
