FIG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C | S | sing | 1.81Å | 1.81Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | HA | sing | 1.09Å | 1.10Å | |
| C8 | N | doub | 1.32Å | 1.33Å | |
| N | C9 | sing | 1.32Å | 1.34Å | |
| O | C1 | doub | 1.21Å | 1.22Å | |
| S | C8 | sing | 1.76Å | 1.76Å | |
| C2 | C1 | sing | 1.47Å | 1.49Å | |
| C8 | N1 | sing | 1.36Å | 1.33Å | |
| N1 | C12 | sing | 1.35Å | 1.33Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C11 | O1 | sing | 1.35Å | 1.31Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C3 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | O2 | doub | 1.22Å | 1.22Å | |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | O3 | doub | 1.22Å | 1.32Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | doub | 1.40Å | 1.39Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | C10 | sing | 1.42Å | 1.41Å | |
| C10 | C11 | sing | 1.47Å | 1.49Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C | S | 110.9° | 109.5° |
| C1 | C | H | 109.1° | 109.5° |
| C1 | C | HA | 109.1° | 109.5° |
| C | C1 | O | 120.8° | 120.0° |
| C | C1 | C2 | 118.2° | 120.0° |
| S | C | H | 109.1° | 109.5° |
| S | C | HA | 109.1° | 109.4° |
| C | S | C8 | 101.5° | 100.0° |
| H | C | HA | 109.5° | 109.5° |
| C8 | N | C9 | 114.5° | 121.6° |
| N | C8 | S | 119.1° | 119.1° |
| N | C8 | N1 | 128.0° | 121.7° |
| N | C9 | C10 | 124.8° | 119.7° |
| N | C9 | H9 | 117.6° | 120.1° |
| O | C1 | C2 | 120.9° | 120.0° |
| S | C8 | N1 | 112.9° | 119.1° |
| C1 | C2 | C3 | 120.3° | 120.2° |
| C1 | C2 | C7 | 121.0° | 120.2° |
| C8 | N1 | C12 | 115.3° | 120.1° |
| C8 | N1 | HN1 | 122.3° | 120.0° |
| C12 | N1 | HN1 | 122.4° | 119.9° |
| N1 | C12 | O3 | 111.1° | 120.8° |
| N1 | C12 | C10 | 124.1° | 118.4° |
| C11 | O1 | HO1 | 109.5° | 117.0° |
| O1 | C11 | O2 | 123.2° | 120.0° |
| O1 | C11 | C10 | 114.5° | 120.0° |
| C3 | C2 | C7 | 118.7° | 119.7° |
| C2 | C3 | C4 | 120.5° | 119.8° |
| C2 | C3 | H3 | 119.8° | 120.1° |
| C2 | C7 | C6 | 120.4° | 119.8° |
| C2 | C7 | H7 | 119.8° | 120.1° |
| O2 | C11 | C10 | 122.3° | 120.0° |
| C4 | C3 | H3 | 119.7° | 120.1° |
| C3 | C4 | C5 | 120.3° | 120.2° |
| C3 | C4 | H4 | 119.8° | 119.9° |
| O3 | C12 | C10 | 124.8° | 120.7° |
| C5 | C4 | H4 | 119.8° | 119.9° |
| C4 | C5 | C6 | 119.7° | 120.3° |
| C4 | C5 | H5 | 120.1° | 119.8° |
| C6 | C5 | H5 | 120.1° | 119.8° |
| C5 | C6 | C7 | 120.3° | 120.2° |
| C5 | C6 | H6 | 119.8° | 119.9° |
| C7 | C6 | H6 | 119.9° | 119.9° |
| C6 | C7 | H7 | 119.8° | 120.1° |
| C10 | C9 | H9 | 117.6° | 120.1° |
| C9 | C10 | C12 | 113.3° | 118.4° |
| C9 | C10 | C11 | 121.0° | 120.8° |
| C12 | C10 | C11 | 125.7° | 120.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C | S | H | 120.2° | 120.1° |
| C1 | C | S | HA | 120.2° | 120.0° |
| C1 | C | H | HA | 119.4° | 120.0° |
| C | C1 | O | C2 | 177.5° | 179.9° |
| C1 | C | S | C8 | 143.8° | 180.0° |
| C | C1 | C2 | C3 | 178.3° | 0.4° |
| C | C1 | C2 | C7 | 4.3° | 180.0° |
| S | C | H | HA | 119.3° | 119.9° |
| C | S | C8 | N | 0.1° | 0.0° |
| S | C | C1 | O | 0.4° | 0.1° |
| S | C | C1 | C2 | 177.9° | 180.0° |
| C | S | C8 | N1 | 178.1° | 180.0° |
| H | C | C1 | O | 120.6° | 120.0° |
| H | C | S | C8 | 23.6° | 60.0° |
| H | C | C1 | C2 | 61.9° | 59.9° |
| HA | C | C1 | O | 119.8° | 120.0° |
| HA | C | S | C8 | 95.9° | 60.0° |
| HA | C | C1 | C2 | 57.7° | 60.1° |
| N | C8 | S | N1 | 178.0° | 180.0° |
| N | C8 | N1 | C12 | 1.4° | 0.1° |
| N | C8 | N1 | HN1 | 178.6° | 180.0° |
| C8 | N | C9 | C10 | 0.0° | 0.0° |
| C8 | N | C9 | H9 | 180.0° | 179.9° |
| C9 | N | C8 | S | 176.2° | 180.0° |
| C9 | N | C8 | N1 | 1.4° | 0.1° |
| N | C9 | C10 | H9 | 180.0° | 180.0° |
| N | C9 | C10 | C12 | 1.1° | 0.0° |
| N | C9 | C10 | C11 | 179.0° | 180.0° |
| O | C1 | C2 | C3 | 4.2° | 179.7° |
| O | C1 | C2 | C7 | 173.3° | 0.1° |
| S | C8 | N1 | C12 | 176.4° | 180.0° |
| S | C8 | N1 | HN1 | 3.6° | 0.1° |
| C1 | C2 | C3 | C7 | 177.5° | 179.6° |
| C1 | C2 | C3 | C4 | 177.9° | 180.0° |
| C1 | C2 | C3 | H3 | 2.1° | 0.1° |
| C1 | C2 | C7 | C6 | 177.4° | 179.8° |
| C1 | C2 | C7 | H7 | 2.6° | 0.1° |
| C8 | N1 | C12 | HN1 | 180.0° | 179.9° |
| C8 | N1 | C12 | O3 | 179.9° | 179.9° |
| C8 | N1 | C12 | C10 | 0.0° | 0.0° |
| N1 | C12 | O3 | C10 | 179.9° | 179.9° |
| N1 | C12 | C10 | C9 | 1.1° | 0.0° |
| N1 | C12 | C10 | C11 | 179.0° | 180.0° |
| HN1 | N1 | C12 | O3 | 0.1° | 0.0° |
| HN1 | N1 | C12 | C10 | 180.0° | 179.9° |
| O1 | C11 | O2 | C10 | 178.4° | 179.9° |
| O1 | C11 | C10 | C9 | 178.7° | 180.0° |
| O1 | C11 | C10 | C12 | 1.5° | 0.0° |
| HO1 | O1 | C11 | O2 | 0.0° | 0.1° |
| HO1 | O1 | C11 | C10 | 178.5° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C2 | C3 | C4 | H4 | 179.5° | 180.0° |
| C3 | C2 | C7 | C6 | 0.1° | 0.6° |
| C3 | C2 | C7 | H7 | 179.9° | 179.7° |
| C7 | C2 | C3 | C4 | 0.4° | 0.3° |
| C7 | C2 | C3 | H3 | 179.6° | 179.7° |
| C2 | C7 | C6 | C5 | 0.5° | 0.6° |
| C2 | C7 | C6 | H7 | 180.0° | 179.7° |
| C2 | C7 | C6 | H6 | 179.5° | 179.6° |
| O2 | C11 | C10 | C9 | 2.8° | 0.0° |
| O2 | C11 | C10 | C12 | 177.0° | 179.9° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| H3 | C3 | C4 | C5 | 179.5° | 180.0° |
| H3 | C3 | C4 | H4 | 0.5° | 0.0° |
| O3 | C12 | C10 | C9 | 178.7° | 180.0° |
| O3 | C12 | C10 | C11 | 1.1° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.4° | 0.2° |
| C4 | C5 | C6 | H6 | 179.6° | 180.0° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.8° |
| C5 | C6 | C7 | H7 | 179.5° | 179.8° |
| H5 | C5 | C6 | C7 | 179.6° | 179.7° |
| H5 | C5 | C6 | H6 | 0.3° | 0.1° |
| H6 | C6 | C7 | H7 | 0.5° | 0.0° |
| C9 | C10 | C12 | C11 | 179.8° | 180.0° |
| H9 | C9 | C10 | C12 | 178.9° | 180.0° |
| H9 | C9 | C10 | C11 | 1.0° | 0.0° |
