535
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | doub | 1.31Å | 1.35Å | Aromatic |
| N1 | C5 | sing | 1.34Å | 1.48Å | Aromatic |
| S8 | C2 | sing | 1.77Å | 1.72Å | Aromatic |
| C2 | N3 | sing | 1.36Å | 1.32Å | Aromatic |
| C6 | N3 | sing | 1.36Å | 1.36Å | Aromatic |
| N3 | C4 | sing | 1.39Å | 1.45Å | Aromatic |
| C4 | C5 | doub | 1.34Å | 1.55Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | C6 | doub | 1.34Å | 1.51Å | Aromatic |
| C6 | C9 | sing | 1.51Å | 1.51Å | |
| C10 | C7 | sing | 1.47Å | 1.49Å | |
| S8 | C7 | sing | 1.77Å | 1.74Å | Aromatic |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| O11 | C10 | sing | 1.35Å | 1.46Å | |
| C10 | O14 | doub | 1.22Å | 1.22Å | |
| C12 | O11 | sing | 1.45Å | 1.43Å | |
| C13 | C12 | sing | 1.53Å | 1.51Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C5 | 109.9° | 109.0° |
| N1 | C2 | S8 | 131.0° | 144.4° |
| N1 | C2 | N3 | 111.1° | 109.5° |
| N1 | C5 | C4 | 103.5° | 108.5° |
| N1 | C5 | H5 | 128.3° | 125.8° |
| S8 | C2 | N3 | 117.9° | 106.0° |
| C2 | S8 | C7 | 87.7° | 94.3° |
| C2 | N3 | C6 | 113.7° | 115.8° |
| C2 | N3 | C4 | 113.1° | 105.5° |
| C6 | N3 | C4 | 133.1° | 138.6° |
| N3 | C6 | C7 | 109.2° | 118.4° |
| N3 | C6 | C9 | 124.9° | 120.8° |
| N3 | C4 | C5 | 102.2° | 107.4° |
| N3 | C4 | H4 | 128.9° | 126.2° |
| C5 | C4 | H4 | 128.9° | 126.3° |
| C4 | C5 | H5 | 128.3° | 125.7° |
| C7 | C6 | C9 | 125.9° | 120.8° |
| C6 | C7 | C10 | 129.0° | 127.3° |
| C6 | C7 | S8 | 111.4° | 105.4° |
| C6 | C9 | H9 | 109.5° | 109.5° |
| C6 | C9 | H9A | 109.5° | 109.5° |
| C6 | C9 | H9B | 109.5° | 109.4° |
| C10 | C7 | S8 | 119.5° | 127.4° |
| C7 | C10 | O11 | 120.5° | 120.0° |
| C7 | C10 | O14 | 120.9° | 120.0° |
| H9 | C9 | H9A | 109.5° | 109.5° |
| H9 | C9 | H9B | 109.4° | 109.4° |
| H9A | C9 | H9B | 109.5° | 109.5° |
| O11 | C10 | O14 | 118.5° | 120.0° |
| C10 | O11 | C12 | 120.6° | 117.0° |
| O11 | C12 | C13 | 110.2° | 109.5° |
| O11 | C12 | H12 | 109.2° | 109.4° |
| O11 | C12 | H12A | 109.2° | 109.5° |
| C13 | C12 | H12 | 109.2° | 109.5° |
| C13 | C12 | H12A | 109.2° | 109.5° |
| C12 | C13 | H13 | 109.5° | 109.5° |
| C12 | C13 | H13A | 109.5° | 109.4° |
| C12 | C13 | H13B | 109.5° | 109.5° |
| H12 | C12 | H12A | 109.7° | 109.5° |
| H13 | C13 | H13A | 109.5° | 109.5° |
| H13 | C13 | H13B | 109.4° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | S8 | N3 | 179.9° | 180.0° |
| N1 | C2 | N3 | C6 | 179.9° | 180.0° |
| N1 | C2 | N3 | C4 | 0.0° | 0.0° |
| C2 | N1 | C5 | C4 | 3.4° | 0.0° |
| C2 | N1 | C5 | H5 | 176.6° | 179.9° |
| N1 | C2 | S8 | C7 | 179.9° | 180.0° |
| C5 | N1 | C2 | S8 | 177.6° | 180.0° |
| C5 | N1 | C2 | N3 | 2.3° | 0.0° |
| N1 | C5 | C4 | N3 | 3.2° | 0.0° |
| N1 | C5 | C4 | H5 | 180.0° | 179.9° |
| N1 | C5 | C4 | H4 | 176.8° | 180.0° |
| S8 | C2 | N3 | C6 | 0.0° | 0.0° |
| S8 | C2 | N3 | C4 | 179.9° | 180.0° |
| C2 | S8 | C7 | C6 | 0.0° | 0.1° |
| C2 | S8 | C7 | C10 | 179.9° | 179.9° |
| C2 | N3 | C6 | C4 | 179.9° | 180.0° |
| C2 | N3 | C4 | C5 | 2.1° | 0.0° |
| C2 | N3 | C4 | H4 | 177.9° | 180.0° |
| C2 | N3 | C6 | C7 | 0.0° | 0.0° |
| C2 | N3 | C6 | C9 | 179.9° | 180.0° |
| N3 | C2 | S8 | C7 | 0.0° | 0.0° |
| C6 | N3 | C4 | C5 | 177.8° | 180.0° |
| C6 | N3 | C4 | H4 | 2.2° | 0.0° |
| N3 | C6 | C7 | C9 | 179.9° | 180.0° |
| N3 | C6 | C7 | C10 | 179.9° | 179.9° |
| N3 | C6 | C7 | S8 | 0.0° | 0.1° |
| N3 | C6 | C9 | H9 | 90.1° | 90.0° |
| N3 | C6 | C9 | H9A | 149.9° | 150.0° |
| N3 | C6 | C9 | H9B | 29.9° | 30.0° |
| N3 | C4 | C5 | H4 | 180.0° | 180.0° |
| N3 | C4 | C5 | H5 | 176.8° | 179.9° |
| C4 | N3 | C6 | C7 | 179.9° | 180.0° |
| C4 | N3 | C6 | C9 | 0.2° | 0.0° |
| H4 | C4 | C5 | H5 | 3.2° | 0.1° |
| C6 | C7 | C10 | S8 | 179.8° | 179.8° |
| C7 | C6 | C9 | H9 | 90.1° | 90.0° |
| C7 | C6 | C9 | H9A | 29.9° | 30.0° |
| C7 | C6 | C9 | H9B | 149.9° | 150.1° |
| C6 | C7 | C10 | O11 | 162.9° | 179.9° |
| C6 | C7 | C10 | O14 | 17.0° | 0.1° |
| C9 | C6 | C7 | C10 | 0.2° | 0.1° |
| C9 | C6 | C7 | S8 | 179.9° | 180.0° |
| C6 | C9 | H9 | H9A | 120.0° | 120.1° |
| C6 | C9 | H9 | H9B | 120.0° | 119.9° |
| C6 | C9 | H9A | H9B | 120.0° | 120.0° |
| C7 | C10 | O11 | O14 | 179.9° | 180.0° |
| C7 | C10 | O11 | C12 | 80.9° | 180.0° |
| S8 | C7 | C10 | O11 | 17.3° | 0.1° |
| S8 | C7 | C10 | O14 | 162.9° | 180.0° |
| H9 | C9 | H9A | H9B | 120.0° | 120.0° |
| C10 | O11 | C12 | C13 | 77.7° | 180.0° |
| C10 | O11 | C12 | H12 | 162.3° | 60.0° |
| C10 | O11 | C12 | H12A | 42.3° | 60.0° |
| O14 | C10 | O11 | C12 | 99.0° | 0.0° |
| O11 | C12 | C13 | H12 | 120.0° | 119.9° |
| O11 | C12 | C13 | H12A | 120.0° | 120.1° |
| O11 | C12 | H12 | H12A | 119.7° | 120.0° |
| O11 | C12 | C13 | H13 | 180.0° | 180.0° |
| O11 | C12 | C13 | H13A | 60.0° | 60.0° |
| O11 | C12 | C13 | H13B | 60.0° | 60.0° |
| C13 | C12 | H12 | H12A | 119.7° | 120.0° |
| C12 | C13 | H13 | H13A | 120.0° | 120.0° |
| C12 | C13 | H13 | H13B | 120.0° | 120.0° |
| C12 | C13 | H13A | H13B | 120.0° | 120.0° |
| H12 | C12 | C13 | H13 | 60.0° | 60.1° |
| H12 | C12 | C13 | H13A | 180.0° | 179.9° |
| H12 | C12 | C13 | H13B | 60.0° | 60.0° |
| H12A | C12 | C13 | H13 | 60.0° | 59.9° |
| H12A | C12 | C13 | H13A | 60.0° | 60.0° |
| H12A | C12 | C13 | H13B | 180.0° | 180.0° |
| H13 | C13 | H13A | H13B | 120.0° | 120.0° |
