STC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.40Å | 1.40Å | |
| N1 | S13 | sing | 1.65Å | 1.72Å | |
| N1 | HN11 | sing | 0.97Å | 1.02Å | |
| C2 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C4 | sing | 1.39Å | 1.42Å | Aromatic |
| C3 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | H31 | sing | 1.08Å | 1.10Å | |
| C4 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | H41 | sing | 1.08Å | 1.10Å | |
| C5 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | H51 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | H61 | sing | 1.08Å | 1.10Å | |
| C7 | CL8 | sing | 1.74Å | 1.73Å | |
| S13 | C15 | sing | 1.76Å | 1.85Å | |
| S13 | O16 | doub | 1.42Å | 1.44Å | |
| S13 | O17 | doub | 1.42Å | 1.43Å | |
| C15 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | C19 | sing | 1.37Å | 1.40Å | Aromatic |
| C18 | S20 | sing | 1.78Å | 1.43Å | Aromatic |
| C18 | C21 | sing | 1.46Å | 1.49Å | |
| C19 | C22 | doub | 1.36Å | 1.40Å | Aromatic |
| C19 | H191 | sing | 1.08Å | 1.10Å | |
| S20 | C22 | sing | 1.73Å | 1.40Å | Aromatic |
| C21 | O23 | sing | 1.35Å | 1.33Å | |
| C21 | O24 | doub | 1.22Å | 1.22Å | |
| C22 | H221 | sing | 1.08Å | 1.10Å | |
| O23 | H231 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | S13 | 118.2° | 120.0° |
| C2 | N1 | HN11 | 109.1° | 120.0° |
| N1 | C2 | C3 | 119.5° | 120.1° |
| N1 | C2 | C4 | 120.0° | 120.1° |
| S13 | N1 | HN11 | 109.0° | 120.0° |
| N1 | S13 | C15 | 110.1° | 107.4° |
| N1 | S13 | O16 | 108.1° | 105.8° |
| N1 | S13 | O17 | 109.4° | 105.8° |
| C3 | C2 | C4 | 120.5° | 119.8° |
| C2 | C3 | C5 | 119.8° | 120.0° |
| C2 | C3 | H31 | 120.1° | 120.0° |
| C2 | C4 | C6 | 119.6° | 119.9° |
| C2 | C4 | H41 | 120.5° | 120.0° |
| C5 | C3 | H31 | 120.0° | 120.0° |
| C3 | C5 | C7 | 119.7° | 120.0° |
| C3 | C5 | H51 | 120.1° | 119.9° |
| C6 | C4 | H41 | 120.0° | 120.1° |
| C4 | C6 | C7 | 119.8° | 120.1° |
| C4 | C6 | H61 | 120.0° | 120.0° |
| C7 | C5 | H51 | 120.2° | 120.0° |
| C5 | C7 | C6 | 120.6° | 120.1° |
| C5 | C7 | CL8 | 119.4° | 119.9° |
| C7 | C6 | H61 | 120.2° | 120.0° |
| C6 | C7 | CL8 | 120.0° | 120.0° |
| C15 | S13 | O16 | 110.2° | 105.8° |
| C15 | S13 | O17 | 109.2° | 105.8° |
| S13 | C15 | C18 | 128.0° | 121.5° |
| S13 | C15 | C19 | 124.4° | 121.4° |
| O16 | S13 | O17 | 109.9° | 125.3° |
| C18 | C15 | C19 | 107.6° | 117.1° |
| C15 | C18 | S20 | 107.9° | 101.9° |
| C15 | C18 | C21 | 127.7° | 129.1° |
| C15 | C19 | C22 | 108.9° | 119.2° |
| C15 | C19 | H191 | 125.7° | 120.4° |
| S20 | C18 | C21 | 124.4° | 129.1° |
| C18 | S20 | C22 | 107.4° | 98.7° |
| C18 | C21 | O23 | 121.6° | 120.1° |
| C18 | C21 | O24 | 118.7° | 120.0° |
| C22 | C19 | H191 | 125.4° | 120.4° |
| C19 | C22 | S20 | 108.2° | 103.2° |
| C19 | C22 | H221 | 125.7° | 128.4° |
| S20 | C22 | H221 | 126.1° | 128.4° |
| O23 | C21 | O24 | 119.8° | 120.0° |
| C21 | O23 | H231 | 121.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | S13 | HN11 | 125.3° | 179.9° |
| N1 | C2 | C3 | C4 | 179.8° | 179.8° |
| N1 | C2 | C3 | C5 | 179.2° | 179.9° |
| N1 | C2 | C3 | H31 | 0.8° | 0.0° |
| N1 | C2 | C4 | C6 | 179.3° | 179.7° |
| N1 | C2 | C4 | H41 | 0.7° | 0.1° |
| C2 | N1 | S13 | C15 | 81.5° | 65.5° |
| C2 | N1 | S13 | O16 | 158.2° | 178.1° |
| C2 | N1 | S13 | O17 | 38.5° | 47.1° |
| S13 | N1 | C2 | C3 | 91.9° | 174.6° |
| S13 | N1 | C2 | C4 | 88.4° | 5.3° |
| N1 | S13 | C15 | O16 | 119.1° | 112.6° |
| N1 | S13 | C15 | O17 | 120.1° | 112.6° |
| N1 | S13 | O16 | O17 | 119.4° | 123.1° |
| N1 | S13 | C15 | C18 | 53.2° | 64.0° |
| N1 | S13 | C15 | C19 | 126.8° | 116.6° |
| HN11 | N1 | C2 | C3 | 142.9° | 5.3° |
| HN11 | N1 | C2 | C4 | 36.9° | 174.8° |
| HN11 | N1 | S13 | C15 | 153.2° | 114.6° |
| HN11 | N1 | S13 | O16 | 32.9° | 2.0° |
| HN11 | N1 | S13 | O17 | 86.8° | 132.8° |
| C2 | C3 | C5 | H31 | 180.0° | 180.0° |
| C3 | C2 | C4 | C6 | 0.5° | 0.5° |
| C3 | C2 | C4 | H41 | 179.5° | 180.0° |
| C2 | C3 | C5 | C7 | 0.1° | 0.0° |
| C2 | C3 | C5 | H51 | 180.0° | 180.0° |
| C4 | C2 | C3 | C5 | 0.6° | 0.2° |
| C4 | C2 | C3 | H31 | 179.4° | 179.8° |
| C2 | C4 | C6 | H41 | 180.0° | 179.5° |
| C2 | C4 | C6 | C7 | 0.1° | 0.5° |
| C2 | C4 | C6 | H61 | 180.0° | 179.8° |
| C3 | C5 | C7 | H51 | 180.0° | 179.9° |
| C3 | C5 | C7 | C6 | 0.5° | 0.1° |
| C3 | C5 | C7 | CL8 | 179.1° | 180.0° |
| H31 | C3 | C5 | C7 | 179.9° | 180.0° |
| H31 | C3 | C5 | H51 | 0.1° | 0.1° |
| C4 | C6 | C7 | C5 | 0.6° | 0.3° |
| C4 | C6 | C7 | H61 | 180.0° | 179.7° |
| C4 | C6 | C7 | CL8 | 179.1° | 179.7° |
| H41 | C4 | C6 | C7 | 179.9° | 179.9° |
| H41 | C4 | C6 | H61 | 0.1° | 0.2° |
| C5 | C7 | C6 | CL8 | 179.6° | 179.9° |
| C5 | C7 | C6 | H61 | 179.4° | 180.0° |
| H51 | C5 | C7 | C6 | 179.5° | 180.0° |
| H51 | C5 | C7 | CL8 | 0.9° | 0.1° |
| H61 | C6 | C7 | CL8 | 0.9° | 0.1° |
| C15 | S13 | O16 | O17 | 120.3° | 123.1° |
| S13 | C15 | C18 | C19 | 179.9° | 179.4° |
| S13 | C15 | C18 | S20 | 179.9° | 179.9° |
| S13 | C15 | C18 | C21 | 0.2° | 0.3° |
| S13 | C15 | C19 | C22 | 180.0° | 180.0° |
| S13 | C15 | C19 | H191 | 0.0° | 0.3° |
| O16 | S13 | C15 | C18 | 66.0° | 48.7° |
| O16 | S13 | C15 | C19 | 114.1° | 130.7° |
| O17 | S13 | C15 | C18 | 173.3° | 176.6° |
| O17 | S13 | C15 | C19 | 6.6° | 4.0° |
| C15 | C18 | S20 | C21 | 180.0° | 179.8° |
| C18 | C15 | C19 | C22 | 0.1° | 0.6° |
| C18 | C15 | C19 | H191 | 179.9° | 179.7° |
| C15 | C18 | S20 | C22 | 0.3° | 0.2° |
| C15 | C18 | C21 | O23 | 0.2° | 174.3° |
| C15 | C18 | C21 | O24 | 179.7° | 5.7° |
| C19 | C15 | C18 | S20 | 0.2° | 0.5° |
| C19 | C15 | C18 | C21 | 179.8° | 179.7° |
| C15 | C19 | C22 | H191 | 180.0° | 179.7° |
| C15 | C19 | C22 | S20 | 0.1° | 0.3° |
| C15 | C19 | C22 | H221 | 179.9° | 179.7° |
| C18 | S20 | C22 | C19 | 0.3° | 0.0° |
| S20 | C18 | C21 | O23 | 179.8° | 6.0° |
| S20 | C18 | C21 | O24 | 0.3° | 174.0° |
| C18 | S20 | C22 | H221 | 179.8° | 180.0° |
| C21 | C18 | S20 | C22 | 179.7° | 180.0° |
| C18 | C21 | O23 | O24 | 179.9° | 180.0° |
| C18 | C21 | O23 | H231 | 180.0° | 175.1° |
| C19 | C22 | S20 | H221 | 180.0° | 179.9° |
| H191 | C19 | C22 | S20 | 179.9° | 180.0° |
| H191 | C19 | C22 | H221 | 0.1° | 0.0° |
| O24 | C21 | O23 | H231 | 0.1° | 5.0° |
