ESI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C0 | C1 | sing | 1.47Å | 1.38Å | |
| C0 | N1 | sing | 1.33Å | 1.30Å | |
| C0 | N2 | doub | 1.33Å | 1.30Å | |
| C1 | S2 | sing | 1.79Å | 1.84Å | 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 | 1.75Å | Aromatic |
| C3 | C4 | doub | 1.41Å | 1.42Å | Aromatic |
| C3 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.37Å | 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 | 1.41Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | doub | 1.36Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.07Å | |
| C9 | I9 | sing | 2.09Å | 2.07Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C0 | N1 | 120.2° | 120.0° |
| C1 | C0 | N2 | 115.7° | 120.0° |
| C0 | C1 | S2 | 123.3° | 128.5° |
| C0 | C1 | C5 | 132.4° | 128.6° |
| N1 | C0 | N2 | 124.1° | 120.0° |
| C0 | N1 | HH11 | 116.9° | 120.0° |
| C0 | N1 | HH12 | 126.1° | 120.0° |
| C0 | N2 | HH21 | 118.3° | 120.0° |
| C0 | N2 | HH22 | 125.4° | 120.0° |
| S2 | C1 | C5 | 104.3° | 102.9° |
| C1 | S2 | C3 | 94.6° | 98.3° |
| C1 | C5 | C4 | 118.4° | 120.0° |
| C1 | C5 | H5 | 121.6° | 120.0° |
| HH11 | N1 | HH12 | 116.9° | 120.0° |
| HH21 | N2 | HH22 | 116.2° | 120.1° |
| S2 | C3 | C4 | 107.3° | 103.4° |
| S2 | C3 | C6 | 130.9° | 134.3° |
| C4 | C3 | C6 | 121.8° | 122.2° |
| C3 | C4 | C5 | 115.4° | 115.4° |
| C3 | C4 | C9 | 118.5° | 116.4° |
| C3 | C6 | C7 | 118.9° | 119.5° |
| C3 | C6 | H6 | 120.1° | 120.2° |
| C5 | C4 | C9 | 126.1° | 128.2° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| C4 | C9 | C8 | 119.8° | 120.8° |
| C4 | C9 | I9 | 125.5° | 119.6° |
| C7 | C6 | H6 | 121.0° | 120.2° |
| C6 | C7 | C8 | 120.1° | 119.5° |
| C6 | C7 | H7 | 120.1° | 120.2° |
| C8 | C7 | H7 | 119.8° | 120.2° |
| C7 | C8 | C9 | 120.9° | 121.6° |
| C7 | C8 | H8 | 120.0° | 119.2° |
| C9 | C8 | H8 | 119.1° | 119.2° |
| C8 | C9 | I9 | 114.6° | 119.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C0 | N1 | N2 | 178.2° | 179.9° |
| C0 | C1 | S2 | C5 | 178.9° | 179.7° |
| C1 | C0 | N1 | HH11 | 3.9° | 180.0° |
| C1 | C0 | N1 | HH12 | 178.4° | 0.1° |
| C1 | C0 | N2 | HH21 | 2.8° | 0.1° |
| C1 | C0 | N2 | HH22 | 179.1° | 179.7° |
| C0 | C1 | S2 | C3 | 179.0° | 180.0° |
| C0 | C1 | C5 | C4 | 179.5° | 179.8° |
| C0 | C1 | C5 | H5 | 1.3° | 0.0° |
| N1 | C0 | C1 | S2 | 172.6° | 150.1° |
| N1 | C0 | C1 | C5 | 8.8° | 30.3° |
| C0 | N1 | HH11 | HH12 | 177.9° | 179.9° |
| N1 | C0 | N2 | HH21 | 175.5° | 180.0° |
| N1 | C0 | N2 | HH22 | 0.8° | 0.3° |
| N2 | C0 | C1 | S2 | 9.0° | 30.0° |
| N2 | C0 | C1 | C5 | 169.5° | 149.6° |
| N2 | C0 | N1 | HH11 | 174.3° | 0.1° |
| N2 | C0 | N1 | HH12 | 3.3° | 180.0° |
| C0 | N2 | HH21 | HH22 | 176.6° | 179.6° |
| C1 | S2 | C3 | C4 | 0.5° | 0.0° |
| C1 | S2 | C3 | C6 | 179.9° | 179.9° |
| S2 | C1 | C5 | C4 | 0.8° | 0.5° |
| S2 | C1 | C5 | H5 | 180.0° | 179.8° |
| C5 | C1 | S2 | C3 | 0.1° | 0.3° |
| C1 | C5 | C4 | C3 | 1.3° | 0.6° |
| C1 | C5 | C4 | H5 | 179.2° | 179.7° |
| C1 | C5 | C4 | C9 | 180.0° | 179.7° |
| S2 | C3 | C4 | C6 | 179.4° | 179.9° |
| S2 | C3 | C4 | C5 | 1.1° | 0.3° |
| S2 | C3 | C4 | C9 | 179.8° | 180.0° |
| S2 | C3 | C6 | C7 | 179.4° | 179.9° |
| S2 | C3 | C6 | H6 | 0.6° | 0.1° |
| C3 | C4 | C5 | C9 | 178.7° | 179.7° |
| C3 | C4 | C5 | H5 | 179.5° | 179.7° |
| C4 | C3 | C6 | C7 | 0.1° | 0.1° |
| C4 | C3 | C6 | H6 | 178.7° | 180.0° |
| C3 | C4 | C9 | C8 | 0.7° | 0.1° |
| C3 | C4 | C9 | I9 | 178.4° | 180.0° |
| C6 | C3 | C4 | C5 | 179.5° | 179.7° |
| C6 | C3 | C4 | C9 | 0.7° | 0.1° |
| C3 | C6 | C7 | H6 | 178.9° | 179.9° |
| C3 | C6 | C7 | C8 | 0.5° | 0.0° |
| C3 | C6 | C7 | H7 | 179.9° | 179.9° |
| C5 | C4 | C9 | C8 | 179.3° | 179.6° |
| C5 | C4 | C9 | I9 | 0.3° | 0.3° |
| C9 | C4 | C5 | H5 | 0.8° | 0.0° |
| C4 | C9 | C8 | C7 | 0.2° | 0.1° |
| C4 | C9 | C8 | I9 | 179.2° | 179.9° |
| C4 | C9 | C8 | H8 | 179.8° | 180.0° |
| C6 | C7 | C8 | H7 | 179.6° | 180.0° |
| C6 | C7 | C8 | C9 | 0.4° | 0.0° |
| C6 | C7 | C8 | H8 | 179.2° | 180.0° |
| H6 | C6 | C7 | C8 | 179.3° | 180.0° |
| H6 | C6 | C7 | H7 | 1.1° | 0.0° |
| C7 | C8 | C9 | H8 | 179.6° | 179.9° |
| C7 | C8 | C9 | I9 | 179.0° | 180.0° |
| H7 | C7 | C8 | C9 | 180.0° | 179.9° |
| H7 | C7 | C8 | H8 | 0.4° | 0.0° |
| H8 | C8 | C9 | I9 | 0.6° | 0.1° |
