WAE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | S | doub | 1.42Å | 1.30Å | |
| C7 | S | sing | 1.81Å | 1.61Å | |
| S | O | doub | 1.42Å | 1.32Å | |
| S | N | sing | 1.66Å | 1.68Å | |
| C8 | C5 | sing | 1.51Å | 1.46Å | |
| C5 | C4 | doub | 1.38Å | 1.29Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.34Å | Aromatic |
| N | C6 | sing | 1.40Å | 1.48Å | |
| C4 | C3 | sing | 1.38Å | 1.33Å | Aromatic |
| C6 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.33Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.33Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.47Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| 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) |
| O1 | S | C7 | 106.1° | 110.5° |
| O1 | S | O | 112.9° | 121.0° |
| O1 | S | N | 118.8° | 104.3° |
| C7 | S | O | 111.4° | 110.6° |
| C7 | S | N | 104.7° | 104.4° |
| S | C7 | H1 | 109.5° | 109.5° |
| S | C7 | H2 | 109.5° | 109.4° |
| S | C7 | H3 | 109.5° | 109.4° |
| O | S | N | 102.6° | 104.3° |
| S | N | C6 | 132.5° | 120.0° |
| S | N | H10 | 103.4° | 120.0° |
| C8 | C5 | C4 | 117.8° | 120.0° |
| C8 | C5 | C6 | 124.0° | 120.0° |
| C5 | C8 | H4 | 109.5° | 109.5° |
| C5 | C8 | H5 | 109.5° | 109.5° |
| C5 | C8 | H6 | 109.4° | 109.4° |
| C4 | C5 | C6 | 118.0° | 119.9° |
| C5 | C4 | C3 | 121.8° | 120.1° |
| C5 | C4 | H7 | 119.1° | 120.0° |
| C5 | C6 | N | 113.4° | 120.1° |
| C5 | C6 | C1 | 121.3° | 119.9° |
| N | C6 | C1 | 125.2° | 120.1° |
| C6 | N | H10 | 103.4° | 120.0° |
| C4 | C3 | C2 | 122.8° | 120.1° |
| C3 | C4 | H7 | 119.1° | 119.9° |
| C4 | C3 | H8 | 118.6° | 119.9° |
| C6 | C1 | C2 | 117.7° | 119.9° |
| C6 | C1 | C | 128.7° | 120.0° |
| C3 | C2 | C1 | 118.2° | 120.1° |
| C2 | C3 | H8 | 118.6° | 120.0° |
| C3 | C2 | H9 | 120.9° | 119.9° |
| C2 | C1 | C | 113.4° | 120.1° |
| C1 | C2 | H9 | 120.9° | 120.0° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| H1 | C7 | H2 | 109.4° | 109.5° |
| H1 | C7 | H3 | 109.5° | 109.5° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H4 | C8 | H5 | 109.4° | 109.5° |
| H4 | C8 | H6 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H11 | C | H12 | 109.5° | 109.5° |
| H11 | C | H13 | 109.4° | 109.4° |
| H12 | C | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S | C7 | O | 123.3° | 136.8° |
| O1 | S | C7 | N | 126.5° | 111.6° |
| O1 | S | O | N | 129.1° | 116.7° |
| O1 | S | N | C6 | 83.6° | 50.0° |
| O1 | S | C7 | H1 | 180.0° | 57.7° |
| O1 | S | C7 | H2 | 60.0° | 177.7° |
| O1 | S | C7 | H3 | 60.0° | 62.3° |
| O1 | S | N | H10 | 39.3° | 130.0° |
| C7 | S | O | N | 111.6° | 111.7° |
| C7 | S | N | C6 | 34.7° | 66.1° |
| S | C7 | H1 | H2 | 120.0° | 120.0° |
| S | C7 | H1 | H3 | 120.0° | 120.0° |
| S | C7 | H2 | H3 | 120.0° | 120.0° |
| C7 | S | N | H10 | 157.5° | 114.0° |
| O | S | N | C6 | 151.1° | 177.9° |
| O | S | C7 | H1 | 56.7° | 165.5° |
| O | S | C7 | H2 | 63.2° | 45.5° |
| O | S | C7 | H3 | 176.7° | 74.5° |
| O | S | N | H10 | 86.0° | 2.1° |
| S | N | C6 | C5 | 73.9° | 70.1° |
| S | N | C6 | H10 | 122.9° | 180.0° |
| S | N | C6 | C1 | 103.5° | 109.8° |
| N | S | C7 | H1 | 53.5° | 53.9° |
| N | S | C7 | H2 | 173.4° | 66.2° |
| N | S | C7 | H3 | 66.5° | 173.9° |
| C8 | C5 | C4 | C6 | 175.9° | 179.9° |
| C8 | C5 | C6 | N | 11.9° | 0.0° |
| C8 | C5 | C4 | C3 | 173.6° | 179.7° |
| C8 | C5 | C6 | C1 | 170.6° | 179.9° |
| C5 | C8 | H4 | H5 | 120.0° | 120.0° |
| C5 | C8 | H4 | H6 | 120.0° | 120.0° |
| C5 | C8 | H5 | H6 | 120.0° | 120.0° |
| C8 | C5 | C4 | H7 | 6.5° | 0.1° |
| C4 | C5 | C6 | N | 172.5° | 179.9° |
| C5 | C4 | C3 | H7 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 5.0° | 0.0° |
| C5 | C4 | C3 | C2 | 1.3° | 0.4° |
| C4 | C5 | C8 | H4 | 91.9° | 83.8° |
| C4 | C5 | C8 | H5 | 148.1° | 156.2° |
| C4 | C5 | C8 | H6 | 28.1° | 36.2° |
| C5 | C4 | C3 | H8 | 178.7° | 179.9° |
| C5 | C6 | N | C1 | 177.4° | 180.0° |
| C6 | C5 | C4 | C3 | 2.3° | 0.2° |
| C5 | C6 | C1 | C2 | 4.2° | 0.0° |
| C5 | C6 | C1 | C | 170.5° | 179.7° |
| C6 | C5 | C8 | H4 | 92.5° | 96.1° |
| C6 | C5 | C8 | H5 | 27.5° | 23.9° |
| C6 | C5 | C8 | H6 | 147.5° | 143.9° |
| C6 | C5 | C4 | H7 | 177.7° | 180.0° |
| C5 | C6 | N | H10 | 49.0° | 109.9° |
| N | C6 | C1 | C2 | 173.0° | 180.0° |
| N | C6 | C1 | C | 12.3° | 0.3° |
| C4 | C3 | C2 | H8 | 180.0° | 179.5° |
| C4 | C3 | C2 | C1 | 2.0° | 0.5° |
| C4 | C3 | C2 | H9 | 178.0° | 179.5° |
| C6 | C1 | C2 | C3 | 0.7° | 0.3° |
| C6 | C1 | C2 | C | 175.5° | 179.7° |
| C6 | C1 | C2 | H9 | 179.3° | 179.7° |
| C1 | C6 | N | H10 | 133.6° | 70.2° |
| C6 | C1 | C | H11 | 93.3° | 84.7° |
| C6 | C1 | C | H12 | 146.7° | 35.3° |
| C6 | C1 | C | H13 | 26.7° | 155.3° |
| C3 | C2 | C1 | H9 | 180.0° | 180.0° |
| C3 | C2 | C1 | C | 174.9° | 180.0° |
| C2 | C3 | C4 | H7 | 178.7° | 179.7° |
| C1 | C2 | C3 | H8 | 177.9° | 180.0° |
| C2 | C1 | C | H11 | 91.8° | 95.0° |
| C2 | C1 | C | H12 | 28.2° | 145.0° |
| C2 | C1 | C | H13 | 148.2° | 25.0° |
| C | C1 | C2 | H9 | 5.2° | 0.0° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| C1 | C | H11 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| H1 | C7 | H2 | H3 | 120.0° | 120.0° |
| H4 | C8 | H5 | H6 | 120.0° | 120.0° |
| H7 | C4 | C3 | H8 | 1.3° | 0.2° |
| H8 | C3 | C2 | H9 | 2.1° | 0.0° |
| H11 | C | H12 | H13 | 120.0° | 120.0° |
