IWT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.76Å | 1.70Å | |
| C2 | N3 | doub | 1.31Å | 1.32Å | Aromatic |
| C2 | O6 | sing | 1.35Å | 1.37Å | Aromatic |
| N3 | N4 | sing | 1.29Å | 1.38Å | Aromatic |
| N4 | C5 | doub | 1.31Å | 1.29Å | Aromatic |
| C5 | O6 | sing | 1.35Å | 1.36Å | Aromatic |
| C5 | C7 | sing | 1.48Å | 1.46Å | |
| C7 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| S1 | H1 | sing | 1.41Å | 1.30Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C2 | N3 | 128.0° | 126.3° |
| S1 | C2 | O6 | 122.3° | 126.2° |
| C2 | S1 | H1 | 102.0° | 100.0° |
| N3 | C2 | O6 | 109.7° | 107.5° |
| C2 | N3 | N4 | 107.9° | 109.4° |
| C2 | O6 | C5 | 103.8° | 106.3° |
| N3 | N4 | C5 | 106.4° | 109.4° |
| N4 | C5 | O6 | 112.2° | 107.4° |
| N4 | C5 | C7 | 128.6° | 126.3° |
| O6 | C5 | C7 | 119.2° | 126.3° |
| C5 | C7 | C8 | 120.4° | 120.2° |
| C5 | C7 | C12 | 121.1° | 120.1° |
| C8 | C7 | C12 | 118.4° | 119.7° |
| C7 | C8 | C9 | 120.6° | 119.9° |
| C7 | C8 | H8 | 119.7° | 120.0° |
| C7 | C12 | C11 | 120.4° | 119.9° |
| C7 | C12 | H12 | 119.8° | 120.1° |
| C8 | C9 | C10 | 120.2° | 120.1° |
| C9 | C8 | H8 | 119.7° | 120.1° |
| C8 | C9 | H9 | 119.9° | 120.0° |
| C9 | C10 | C11 | 120.1° | 120.3° |
| C10 | C9 | H9 | 119.9° | 119.9° |
| C9 | C10 | H10 | 119.9° | 119.9° |
| C10 | C11 | C12 | 120.3° | 120.1° |
| C11 | C10 | H10 | 119.9° | 119.8° |
| C10 | C11 | H11 | 119.9° | 120.0° |
| C11 | C12 | H12 | 119.8° | 120.0° |
| C12 | C11 | H11 | 119.9° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | N3 | O6 | 179.8° | 179.7° |
| S1 | C2 | N3 | N4 | 180.0° | 179.9° |
| S1 | C2 | O6 | C5 | 179.8° | 179.9° |
| C2 | N3 | N4 | C5 | 0.4° | 0.0° |
| N3 | C2 | O6 | C5 | 0.0° | 0.4° |
| N3 | C2 | S1 | H1 | 0.0° | 90.0° |
| O6 | C2 | N3 | N4 | 0.2° | 0.2° |
| C2 | O6 | C5 | N4 | 0.3° | 0.4° |
| C2 | O6 | C5 | C7 | 179.5° | 179.8° |
| O6 | C2 | S1 | H1 | 179.8° | 90.3° |
| N3 | N4 | C5 | O6 | 0.4° | 0.2° |
| N3 | N4 | C5 | C7 | 179.6° | 180.0° |
| N4 | C5 | O6 | C7 | 179.3° | 179.8° |
| N4 | C5 | C7 | C8 | 5.6° | 0.0° |
| N4 | C5 | C7 | C12 | 175.4° | 179.8° |
| O6 | C5 | C7 | C8 | 173.6° | 179.8° |
| O6 | C5 | C7 | C12 | 5.4° | 0.0° |
| C5 | C7 | C8 | C12 | 179.0° | 179.8° |
| C5 | C7 | C8 | C9 | 179.1° | 180.0° |
| C5 | C7 | C12 | C11 | 179.1° | 179.7° |
| C5 | C7 | C8 | H8 | 1.0° | 0.0° |
| C5 | C7 | C12 | H12 | 0.9° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.0° |
| C8 | C7 | C12 | C11 | 0.1° | 0.5° |
| C8 | C7 | C12 | H12 | 179.9° | 179.8° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C12 | C7 | C8 | C9 | 0.1° | 0.2° |
| C7 | C12 | C11 | C10 | 0.0° | 0.5° |
| C7 | C12 | C11 | H12 | 180.0° | 179.7° |
| C12 | C7 | C8 | H8 | 180.0° | 179.8° |
| C7 | C12 | C11 | H11 | 180.0° | 179.7° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C8 | C9 | C10 | H10 | 179.9° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.2° |
| C10 | C9 | C8 | H8 | 180.0° | 180.0° |
| C9 | C10 | C11 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | H11 | 180.0° | 179.8° |
| C10 | C11 | C12 | H12 | 180.0° | 179.8° |
| C11 | C10 | C9 | H9 | 179.9° | 180.0° |
| C12 | C11 | C10 | H10 | 179.9° | 179.8° |
| H8 | C8 | C9 | H9 | 0.1° | 0.1° |
| H12 | C12 | C11 | H11 | 0.0° | 0.0° |
| H9 | C9 | C10 | H10 | 0.1° | 0.1° |
| H10 | C10 | C11 | H11 | 0.0° | 0.0° |
