QBK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | C5 | doub | 1.22Å | 1.23Å | |
| N6 | C7 | sing | 1.34Å | 1.37Å | |
| N6 | C2 | doub | 1.29Å | 1.36Å | |
| O11 | C7 | doub | 1.21Å | 1.21Å | |
| C7 | S3 | sing | 1.77Å | 1.87Å | |
| C5 | C2 | sing | 1.50Å | 1.45Å | |
| C5 | N9 | sing | 1.34Å | 1.38Å | |
| C2 | C1 | sing | 1.49Å | 1.40Å | |
| N9 | C8 | doub | 1.32Å | 1.36Å | |
| C1 | S3 | sing | 1.77Å | 1.74Å | |
| C1 | N4 | doub | 1.30Å | 1.31Å | |
| C8 | N4 | sing | 1.34Å | 1.34Å | |
| C8 | N12 | sing | 1.37Å | 1.31Å | |
| N12 | H1 | sing | 0.97Å | 1.00Å | |
| N12 | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | C5 | C2 | 126.8° | 121.2° |
| O10 | C5 | N9 | 120.0° | 121.3° |
| C7 | N6 | C2 | 110.1° | 121.1° |
| N6 | C7 | O11 | 126.2° | 126.7° |
| N6 | C7 | S3 | 111.9° | 106.6° |
| N6 | C2 | C5 | 122.3° | 131.3° |
| N6 | C2 | C1 | 119.3° | 113.8° |
| O11 | C7 | S3 | 121.9° | 126.7° |
| C7 | S3 | C1 | 88.6° | 94.0° |
| C2 | C5 | N9 | 113.3° | 117.5° |
| C5 | C2 | C1 | 118.4° | 114.9° |
| C5 | N9 | C8 | 123.9° | 122.4° |
| C2 | C1 | S3 | 109.9° | 104.4° |
| C2 | C1 | N4 | 125.0° | 120.0° |
| N9 | C8 | N4 | 122.3° | 123.8° |
| N9 | C8 | N12 | 118.2° | 118.1° |
| S3 | C1 | N4 | 124.9° | 135.6° |
| C1 | N4 | C8 | 117.0° | 121.5° |
| N4 | C8 | N12 | 119.5° | 118.1° |
| C8 | N12 | H1 | 120.0° | 120.0° |
| C8 | N12 | H2 | 120.0° | 120.0° |
| H1 | N12 | H2 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | C5 | C2 | N6 | 0.3° | 0.3° |
| O10 | C5 | C2 | N9 | 179.4° | 179.6° |
| O10 | C5 | C2 | C1 | 179.3° | 179.7° |
| O10 | C5 | N9 | C8 | 179.4° | 179.7° |
| N6 | C7 | O11 | S3 | 176.8° | 179.9° |
| C7 | N6 | C2 | C5 | 179.8° | 180.0° |
| C7 | N6 | C2 | C1 | 0.9° | 0.0° |
| N6 | C7 | S3 | C1 | 4.1° | 0.0° |
| C2 | N6 | C7 | O11 | 179.6° | 179.9° |
| C2 | N6 | C7 | S3 | 2.5° | 0.0° |
| N6 | C2 | C5 | C1 | 178.9° | 180.0° |
| N6 | C2 | C5 | N9 | 179.1° | 180.0° |
| N6 | C2 | C1 | S3 | 4.1° | 0.0° |
| N6 | C2 | C1 | N4 | 178.9° | 180.0° |
| O11 | C7 | S3 | C1 | 178.7° | 179.9° |
| C7 | S3 | C1 | C2 | 4.3° | 0.0° |
| C7 | S3 | C1 | N4 | 179.0° | 179.9° |
| C2 | C5 | N9 | C8 | 1.1° | 0.0° |
| C5 | C2 | C1 | S3 | 176.9° | 180.0° |
| C5 | C2 | C1 | N4 | 2.2° | 0.1° |
| N9 | C5 | C2 | C1 | 0.2° | 0.0° |
| C5 | N9 | C8 | N4 | 0.6° | 0.0° |
| C5 | N9 | C8 | N12 | 179.1° | 180.0° |
| C2 | C1 | S3 | N4 | 174.8° | 179.9° |
| C2 | C1 | N4 | C8 | 2.7° | 0.1° |
| N9 | C8 | N4 | C1 | 1.2° | 0.1° |
| N9 | C8 | N4 | N12 | 179.7° | 180.0° |
| N9 | C8 | N12 | H1 | 0.0° | 180.0° |
| N9 | C8 | N12 | H2 | 180.0° | 0.0° |
| S3 | C1 | N4 | C8 | 176.7° | 180.0° |
| C1 | N4 | C8 | N12 | 179.0° | 179.9° |
| N4 | C8 | N12 | H1 | 179.7° | 0.0° |
| N4 | C8 | N12 | H2 | 0.3° | 180.0° |
| C8 | N12 | H1 | H2 | 180.0° | 179.9° |
