ESX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C0 | C1 | sing | 1.47Å | 1.37Å | |
| C0 | N1 | sing | 1.33Å | 1.30Å | |
| C0 | N2 | doub | 1.33Å | 1.30Å | |
| C1 | S2 | sing | 1.78Å | 1.87Å | Aromatic |
| C1 | C5 | doub | 1.36Å | 1.38Å | Aromatic |
| N1 | HH11 | sing | 0.97Å | 1.01Å | |
| N1 | HH12 | sing | 0.97Å | 0.99Å | |
| N2 | HH21 | sing | 0.97Å | 1.02Å | |
| N2 | HH22 | sing | 0.97Å | 0.99Å | |
| S2 | C3 | sing | 1.77Å | 1.77Å | Aromatic |
| C3 | C4 | doub | 1.42Å | 1.39Å | Aromatic |
| C3 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| C4 | C9 | sing | 1.42Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | doub | 1.36Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C0 | N1 | 119.6° | 120.0° |
| C1 | C0 | N2 | 115.8° | 120.1° |
| C0 | C1 | S2 | 121.7° | 128.5° |
| C0 | C1 | C5 | 133.0° | 128.6° |
| N1 | C0 | N2 | 124.6° | 119.9° |
| C0 | N1 | HH11 | 115.9° | 120.0° |
| C0 | N1 | HH12 | 126.6° | 120.0° |
| C0 | N2 | HH21 | 118.4° | 120.0° |
| C0 | N2 | HH22 | 124.7° | 120.1° |
| S2 | C1 | C5 | 105.3° | 102.9° |
| C1 | S2 | C3 | 93.2° | 98.3° |
| C1 | C5 | C4 | 116.6° | 120.0° |
| C1 | C5 | H5 | 121.5° | 120.0° |
| HH11 | N1 | HH12 | 117.4° | 120.0° |
| HH21 | N2 | HH22 | 116.7° | 120.0° |
| S2 | C3 | C4 | 108.2° | 103.5° |
| S2 | C3 | C6 | 128.9° | 134.4° |
| C4 | C3 | C6 | 123.0° | 122.2° |
| C3 | C4 | C5 | 116.7° | 115.3° |
| C3 | C4 | C9 | 117.0° | 116.4° |
| C3 | C6 | C7 | 119.4° | 119.6° |
| C3 | C6 | H6 | 120.2° | 120.2° |
| C5 | C4 | C9 | 126.2° | 128.3° |
| C4 | C5 | H5 | 121.9° | 120.0° |
| C4 | C9 | C8 | 121.0° | 120.8° |
| C4 | C9 | H9 | 120.0° | 119.6° |
| C7 | C6 | H6 | 120.4° | 120.2° |
| C6 | C7 | C8 | 119.4° | 119.5° |
| C6 | C7 | H7 | 120.3° | 120.3° |
| C8 | C7 | H7 | 120.4° | 120.3° |
| C7 | C8 | C9 | 120.3° | 121.7° |
| C7 | C8 | H8 | 119.8° | 119.1° |
| C9 | C8 | H8 | 119.9° | 119.2° |
| C8 | C9 | H9 | 119.0° | 119.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C0 | N1 | N2 | 178.9° | 180.0° |
| C0 | C1 | S2 | C5 | 179.9° | 179.7° |
| C1 | C0 | N1 | HH11 | 6.0° | 180.0° |
| C1 | C0 | N1 | HH12 | 178.6° | 0.0° |
| C1 | C0 | N2 | HH21 | 6.4° | 0.0° |
| C1 | C0 | N2 | HH22 | 179.9° | 179.7° |
| C0 | C1 | S2 | C3 | 179.9° | 180.0° |
| C0 | C1 | C5 | C4 | 179.8° | 179.8° |
| C0 | C1 | C5 | H5 | 0.2° | 0.0° |
| N1 | C0 | C1 | S2 | 176.9° | 150.1° |
| N1 | C0 | C1 | C5 | 3.2° | 30.3° |
| C0 | N1 | HH11 | HH12 | 175.9° | 179.9° |
| N1 | C0 | N2 | HH21 | 172.5° | 180.0° |
| N1 | C0 | N2 | HH22 | 1.2° | 0.3° |
| N2 | C0 | C1 | S2 | 4.1° | 30.0° |
| N2 | C0 | C1 | C5 | 175.8° | 149.7° |
| N2 | C0 | N1 | HH11 | 172.9° | 0.0° |
| N2 | C0 | N1 | HH12 | 2.6° | 179.9° |
| C0 | N2 | HH21 | HH22 | 174.2° | 179.7° |
| C1 | S2 | C3 | C4 | 0.2° | 0.1° |
| C1 | S2 | C3 | C6 | 180.0° | 180.0° |
| S2 | C1 | C5 | C4 | 0.3° | 0.5° |
| S2 | C1 | C5 | H5 | 179.9° | 179.7° |
| C5 | C1 | S2 | C3 | 0.0° | 0.3° |
| C1 | C5 | C4 | C3 | 0.5° | 0.5° |
| C1 | C5 | C4 | H5 | 179.6° | 179.8° |
| C1 | C5 | C4 | C9 | 180.0° | 179.7° |
| S2 | C3 | C4 | C6 | 179.8° | 179.9° |
| S2 | C3 | C4 | C5 | 0.4° | 0.2° |
| S2 | C3 | C4 | C9 | 180.0° | 180.0° |
| S2 | C3 | C6 | C7 | 179.8° | 179.9° |
| S2 | C3 | C6 | H6 | 0.0° | 0.0° |
| C3 | C4 | C5 | C9 | 179.5° | 179.8° |
| C3 | C4 | C5 | H5 | 179.9° | 179.7° |
| C4 | C3 | C6 | C7 | 0.1° | 0.0° |
| C4 | C3 | C6 | H6 | 179.8° | 179.9° |
| C3 | C4 | C9 | C8 | 0.1° | 0.1° |
| C3 | C4 | C9 | H9 | 180.0° | 179.9° |
| C6 | C3 | C4 | C5 | 179.8° | 179.7° |
| C6 | C3 | C4 | C9 | 0.2° | 0.1° |
| C3 | C6 | C7 | H6 | 179.8° | 180.0° |
| C3 | C6 | C7 | C8 | 0.2° | 0.0° |
| C3 | C6 | C7 | H7 | 179.9° | 179.9° |
| C5 | C4 | C9 | C8 | 179.6° | 179.7° |
| C5 | C4 | C9 | H9 | 0.4° | 0.3° |
| C9 | C4 | C5 | H5 | 0.4° | 0.1° |
| C4 | C9 | C8 | C7 | 0.1° | 0.1° |
| C4 | C9 | C8 | H9 | 179.9° | 179.9° |
| C4 | C9 | C8 | H8 | 180.0° | 179.9° |
| C6 | C7 | C8 | H7 | 179.8° | 179.9° |
| C6 | C7 | C8 | C9 | 0.3° | 0.0° |
| C6 | C7 | C8 | H8 | 179.8° | 180.0° |
| H6 | C6 | C7 | C8 | 180.0° | 180.0° |
| H6 | C6 | C7 | H7 | 0.2° | 0.1° |
| C7 | C8 | C9 | H8 | 179.9° | 180.0° |
| C7 | C8 | C9 | H9 | 179.8° | 180.0° |
| H7 | C7 | C8 | C9 | 179.9° | 179.9° |
| H7 | C7 | C8 | H8 | 0.0° | 0.1° |
| H8 | C8 | C9 | H9 | 0.1° | 0.0° |
