TYZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C7 | doub | 1.24Å | 1.26Å | |
| O2 | C7 | sing | 1.36Å | 45.91Å | |
| O2 | H1 | sing | 0.98Å | 0.95Å | |
| C7 | C3 | sing | 1.45Å | 1.46Å | |
| C3 | C4 | sing | 1.39Å | 1.37Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.45Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | N | sing | 1.39Å | 1.37Å | |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | HA | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | N | sing | 1.40Å | 1.38Å | |
| C8 | O4 | doub | 1.23Å | 1.25Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| N | HN | sing | 1.03Å | 1.02Å | |
| C9 | H9C1 | sing | 1.09Å | 1.11Å | |
| C9 | H9C2 | sing | 1.09Å | 1.12Å | |
| C9 | H9C3 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C7 | O2 | 124.7° | 122.1° |
| O1 | C7 | C3 | 121.7° | 125.4° |
| C7 | O2 | H1 | 124.7° | 113.1° |
| O2 | C7 | C3 | 93.3° | 112.5° |
| C7 | C3 | C4 | 118.4° | 120.0° |
| C7 | C3 | C2 | 120.7° | 120.0° |
| C4 | C3 | C2 | 120.7° | 120.0° |
| C3 | C4 | C5 | 115.3° | 120.0° |
| C3 | C4 | H4 | 122.3° | 120.7° |
| C3 | C2 | C1 | 122.6° | 120.0° |
| C3 | C2 | H2 | 118.7° | 120.7° |
| C5 | C4 | H4 | 122.3° | 119.3° |
| C4 | C5 | C6 | 124.7° | 120.0° |
| C4 | C5 | H5 | 117.7° | 119.4° |
| C6 | C5 | H5 | 117.6° | 120.7° |
| C5 | C6 | C1 | 120.0° | 120.0° |
| C5 | C6 | N | 122.3° | 120.0° |
| C1 | C6 | N | 117.6° | 120.1° |
| C6 | C1 | C2 | 116.6° | 120.0° |
| C6 | C1 | HA | 121.7° | 120.6° |
| C6 | N | C8 | 123.7° | 128.1° |
| C6 | N | HN | 117.9° | 116.4° |
| C2 | C1 | HA | 121.7° | 119.3° |
| C1 | C2 | H2 | 118.7° | 119.4° |
| N | C8 | O4 | 123.1° | 127.5° |
| N | C8 | C9 | 119.7° | 111.8° |
| C8 | N | HN | 118.5° | 115.5° |
| O4 | C8 | C9 | 117.2° | 120.8° |
| C8 | C9 | H9C1 | 119.6° | 109.8° |
| C8 | C9 | H9C2 | 108.6° | 109.8° |
| C8 | C9 | H9C3 | 108.5° | 110.0° |
| H9C1 | C9 | H9C2 | 108.5° | 108.9° |
| H9C1 | C9 | H9C3 | 108.6° | 109.6° |
| H9C2 | C9 | H9C3 | 101.5° | 108.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C7 | O2 | C3 | 132.9° | 180.0° |
| O1 | C7 | O2 | H1 | 180.0° | 0.0° |
| O1 | C7 | C3 | C4 | 162.9° | 0.0° |
| O1 | C7 | C3 | C2 | 11.5° | 179.9° |
| O2 | C7 | C3 | C4 | 28.1° | 179.9° |
| O2 | C7 | C3 | C2 | 146.4° | 0.0° |
| H1 | O2 | C7 | C3 | 47.1° | 179.9° |
| C7 | C3 | C4 | C2 | 174.5° | 179.9° |
| C7 | C3 | C4 | C5 | 177.4° | 179.9° |
| C7 | C3 | C4 | H4 | 2.6° | 0.1° |
| C7 | C3 | C2 | C1 | 178.1° | 179.9° |
| C7 | C3 | C2 | H2 | 1.9° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 2.0° | 0.0° |
| C3 | C4 | C5 | H5 | 178.0° | 180.0° |
| C4 | C3 | C2 | C1 | 3.8° | 0.0° |
| C4 | C3 | C2 | H2 | 176.2° | 179.9° |
| C2 | C3 | C4 | C5 | 2.9° | 0.0° |
| C2 | C3 | C4 | H4 | 177.1° | 180.0° |
| C3 | C2 | C1 | C6 | 3.2° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | HA | 176.8° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 1.6° | 0.0° |
| C4 | C5 | C6 | N | 177.6° | 180.0° |
| H4 | C4 | C5 | C6 | 178.0° | 180.0° |
| H4 | C4 | C5 | H5 | 2.0° | 0.1° |
| C5 | C6 | C1 | N | 176.2° | 179.9° |
| C5 | C6 | C1 | C2 | 2.1° | 0.0° |
| C5 | C6 | C1 | HA | 177.9° | 180.0° |
| C5 | C6 | N | C8 | 6.2° | 180.0° |
| C5 | C6 | N | HN | 173.7° | 0.0° |
| H5 | C5 | C6 | C1 | 178.4° | 180.0° |
| H5 | C5 | C6 | N | 2.4° | 0.1° |
| C6 | C1 | C2 | HA | 180.0° | 180.0° |
| C6 | C1 | C2 | H2 | 176.8° | 179.9° |
| C1 | C6 | N | C8 | 169.8° | 0.1° |
| C1 | C6 | N | HN | 10.2° | 179.9° |
| N | C6 | C1 | C2 | 178.3° | 180.0° |
| N | C6 | C1 | HA | 1.7° | 0.0° |
| C6 | N | C8 | HN | 179.9° | 180.0° |
| C6 | N | C8 | O4 | 172.3° | 0.2° |
| C6 | N | C8 | C9 | 7.2° | 180.0° |
| HA | C1 | C2 | H2 | 3.2° | 0.1° |
| N | C8 | O4 | C9 | 179.5° | 179.8° |
| N | C8 | C9 | H9C1 | 180.0° | 62.2° |
| N | C8 | C9 | H9C2 | 54.7° | 178.1° |
| N | C8 | C9 | H9C3 | 54.7° | 58.4° |
| O4 | C8 | N | HN | 7.7° | 179.7° |
| O4 | C8 | C9 | H9C1 | 0.5° | 117.6° |
| O4 | C8 | C9 | H9C2 | 125.7° | 2.1° |
| O4 | C8 | C9 | H9C3 | 124.8° | 121.8° |
| C9 | C8 | N | HN | 172.8° | 0.1° |
| C8 | C9 | H9C1 | H9C2 | 125.2° | 120.2° |
| C8 | C9 | H9C1 | H9C3 | 125.3° | 120.9° |
| C8 | C9 | H9C2 | H9C3 | 114.2° | 120.4° |
| H9C1 | C9 | H9C2 | H9C3 | 114.3° | 119.4° |
