Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | N1 | doub | 1.30Å | 1.28Å | Aromatic |
| C8 | S1 | sing | 1.74Å | 1.81Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| N1 | C9 | sing | 1.35Å | 1.37Å | Aromatic |
| C9 | C10 | doub | 1.41Å | 1.41Å | Aromatic |
| C9 | C14 | sing | 1.41Å | 1.42Å | Aromatic |
| S1 | C10 | sing | 1.77Å | 1.77Å | Aromatic |
| C10 | C11 | sing | 1.37Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | sing | 1.39Å | 1.44Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.36Å | 1.38Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C8 | S1 | 115.8° | 103.3° |
| N1 | C8 | H8 | 106.7° | 128.4° |
| C8 | N1 | C9 | 110.5° | 122.5° |
| S1 | C8 | H8 | 137.5° | 128.3° |
| C8 | S1 | C10 | 85.4° | 97.6° |
| N1 | C9 | C10 | 115.0° | 114.5° |
| N1 | C9 | C14 | 123.6° | 129.1° |
| C10 | C9 | C14 | 117.2° | 116.4° |
| C9 | C10 | S1 | 107.9° | 102.1° |
| C9 | C10 | C11 | 120.3° | 122.5° |
| C9 | C14 | C13 | 119.4° | 120.7° |
| C9 | C14 | H14 | 121.6° | 119.7° |
| S1 | C10 | C11 | 126.3° | 135.5° |
| C10 | C11 | C12 | 118.7° | 119.4° |
| C10 | C11 | H11 | 121.1° | 120.3° |
| C12 | C11 | H11 | 120.1° | 120.4° |
| C11 | C12 | C13 | 118.3° | 119.4° |
| C11 | C12 | H12 | 119.4° | 120.3° |
| C13 | C12 | H12 | 122.3° | 120.3° |
| C12 | C13 | C14 | 120.4° | 121.6° |
| C12 | C13 | H13 | 121.9° | 119.2° |
| C14 | C13 | H13 | 117.7° | 119.2° |
| C13 | C14 | H14 | 119.1° | 119.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C8 | S1 | H8 | 179.9° | 180.0° |
| C8 | N1 | C9 | C10 | 8.7° | 0.0° |
| C8 | N1 | C9 | C14 | 164.8° | 180.0° |
| N1 | C8 | S1 | C10 | 18.1° | 0.0° |
| S1 | C8 | N1 | C9 | 9.0° | 0.0° |
| C8 | S1 | C10 | C9 | 20.6° | 0.0° |
| C8 | S1 | C10 | C11 | 174.2° | 180.0° |
| H8 | C8 | N1 | C9 | 171.0° | 180.0° |
| H8 | C8 | S1 | C10 | 161.8° | 180.0° |
| N1 | C9 | C10 | C14 | 157.8° | 180.0° |
| N1 | C9 | C10 | S1 | 21.9° | 0.0° |
| N1 | C9 | C10 | C11 | 177.3° | 180.0° |
| N1 | C9 | C14 | C13 | 175.3° | 180.0° |
| N1 | C9 | C14 | H14 | 4.6° | 0.0° |
| C9 | C10 | S1 | C11 | 153.5° | 180.0° |
| C9 | C10 | C11 | C12 | 9.1° | 0.0° |
| C9 | C10 | C11 | H11 | 170.9° | 180.0° |
| C10 | C9 | C14 | C13 | 19.6° | 0.0° |
| C10 | C9 | C14 | H14 | 160.3° | 180.0° |
| C14 | C9 | C10 | S1 | 179.7° | 180.0° |
| C14 | C9 | C10 | C11 | 24.9° | 0.0° |
| C9 | C14 | C13 | C12 | 0.8° | 0.0° |
| C9 | C14 | C13 | H14 | 180.0° | 180.0° |
| C9 | C14 | C13 | H13 | 179.2° | 180.0° |
| S1 | C10 | C11 | C12 | 159.7° | 180.0° |
| S1 | C10 | C11 | H11 | 20.3° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 11.6° | 0.0° |
| C10 | C11 | C12 | H12 | 168.5° | 180.0° |
| C11 | C12 | C13 | H12 | 179.9° | 180.0° |
| C11 | C12 | C13 | C14 | 16.8° | 0.0° |
| C11 | C12 | C13 | H13 | 163.2° | 180.0° |
| H11 | C11 | C12 | C13 | 168.4° | 180.0° |
| H11 | C11 | C12 | H12 | 11.6° | 0.0° |
| C12 | C13 | C14 | H13 | 179.9° | 180.0° |
| C12 | C13 | C14 | H14 | 179.2° | 180.0° |
| H12 | C12 | C13 | C14 | 163.3° | 180.0° |
| H12 | C12 | C13 | H13 | 16.8° | 0.0° |
| H13 | C13 | C14 | H14 | 0.8° | 0.0° |
