XQG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C6 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| C6 | S1 | sing | 1.76Å | 1.75Å | |
| C5 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C5 | N7 | sing | 1.35Å | 1.33Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.33Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.32Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.32Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.33Å | Aromatic |
| C8 | N7 | doub | 1.30Å | 1.33Å | Aromatic |
| C11 | S1 | sing | 1.81Å | 1.78Å | |
| N9 | H9 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | N1 | 118.9° | 118.5° |
| C5 | C6 | S1 | 120.6° | 120.7° |
| C6 | C5 | C4 | 118.7° | 118.1° |
| C6 | C5 | N7 | 133.7° | 134.7° |
| N1 | C6 | S1 | 120.6° | 120.8° |
| C6 | N1 | C2 | 120.8° | 121.1° |
| C6 | S1 | C11 | 107.0° | 100.0° |
| C4 | C5 | N7 | 107.6° | 107.1° |
| C5 | C4 | N3 | 119.5° | 119.1° |
| C5 | C4 | N9 | 107.2° | 106.0° |
| C5 | N7 | C8 | 107.9° | 109.5° |
| N3 | C4 | N9 | 133.4° | 134.9° |
| C4 | N3 | C2 | 120.4° | 120.7° |
| C4 | N9 | C8 | 108.1° | 107.4° |
| C4 | N9 | H9 | 125.9° | 126.3° |
| N1 | C2 | N3 | 121.7° | 122.5° |
| N1 | C2 | H2 | 119.2° | 118.7° |
| N3 | C2 | H2 | 119.1° | 118.8° |
| N9 | C8 | N7 | 109.3° | 109.9° |
| C8 | N9 | H9 | 126.0° | 126.3° |
| N9 | C8 | H8 | 125.4° | 125.0° |
| N7 | C8 | H8 | 125.3° | 125.1° |
| S1 | C11 | H111 | 109.5° | 109.5° |
| S1 | C11 | H112 | 109.4° | 109.5° |
| S1 | C11 | H113 | 109.4° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.4° |
| H111 | C11 | H113 | 109.5° | 109.5° |
| H112 | C11 | H113 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | N1 | S1 | 179.9° | 179.8° |
| C6 | C5 | C4 | N7 | 179.9° | 180.0° |
| C6 | C5 | C4 | N3 | 0.0° | 0.0° |
| C6 | C5 | C4 | N9 | 180.0° | 180.0° |
| C5 | C6 | N1 | C2 | 0.0° | 0.0° |
| C6 | C5 | N7 | C8 | 180.0° | 180.0° |
| C5 | C6 | S1 | C11 | 177.3° | 180.0° |
| N1 | C6 | C5 | C4 | 0.1° | 0.0° |
| N1 | C6 | C5 | N7 | 180.0° | 180.0° |
| C6 | N1 | C2 | N3 | 0.0° | 0.1° |
| N1 | C6 | S1 | C11 | 2.8° | 0.2° |
| C6 | N1 | C2 | H2 | 180.0° | 180.0° |
| S1 | C6 | C5 | C4 | 180.0° | 179.8° |
| S1 | C6 | C5 | N7 | 0.1° | 0.3° |
| S1 | C6 | N1 | C2 | 180.0° | 179.7° |
| C6 | S1 | C11 | H111 | 165.2° | 60.0° |
| C6 | S1 | C11 | H112 | 74.8° | 59.9° |
| C6 | S1 | C11 | H113 | 45.2° | 180.0° |
| C5 | C4 | N3 | N9 | 180.0° | 179.9° |
| C5 | C4 | N3 | C2 | 0.0° | 0.1° |
| C5 | C4 | N9 | C8 | 0.0° | 0.0° |
| C4 | C5 | N7 | C8 | 0.0° | 0.0° |
| C5 | C4 | N9 | H9 | 180.0° | 179.9° |
| N7 | C5 | C4 | N3 | 180.0° | 179.9° |
| N7 | C5 | C4 | N9 | 0.0° | 0.0° |
| C5 | N7 | C8 | N9 | 0.0° | 0.1° |
| C5 | N7 | C8 | H8 | 180.0° | 179.9° |
| C4 | N3 | C2 | N1 | 0.0° | 0.1° |
| N3 | C4 | N9 | C8 | 180.0° | 180.0° |
| N3 | C4 | N9 | H9 | 0.0° | 0.1° |
| C4 | N3 | C2 | H2 | 180.0° | 179.9° |
| N9 | C4 | N3 | C2 | 180.0° | 180.0° |
| C4 | N9 | C8 | H9 | 180.0° | 179.9° |
| C4 | N9 | C8 | N7 | 0.0° | 0.1° |
| C4 | N9 | C8 | H8 | 180.0° | 180.0° |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
| N9 | C8 | N7 | H8 | 180.0° | 179.9° |
| N7 | C8 | N9 | H9 | 180.0° | 180.0° |
| S1 | C11 | H111 | H112 | 120.0° | 120.0° |
| S1 | C11 | H111 | H113 | 120.0° | 120.0° |
| S1 | C11 | H112 | H113 | 120.0° | 120.1° |
| H9 | N9 | C8 | H8 | 0.0° | 0.2° |
| H111 | C11 | H112 | H113 | 120.0° | 120.0° |
