T2Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C | sing | 1.51Å | 1.52Å | |
| O | C1 | doub | 1.21Å | 1.23Å | |
| C1 | N | sing | 1.35Å | 1.33Å | |
| N | C2 | sing | 1.47Å | 1.45Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.36Å | Aromatic |
| O1 | C6 | sing | 1.37Å | 1.37Å | |
| C7 | O1 | sing | 1.44Å | 1.43Å | |
| O2 | C7 | sing | 1.44Å | 1.43Å | |
| C8 | O2 | sing | 1.37Å | 1.38Å | |
| C8 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.37Å | Aromatic |
| C3 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | O | 118.0° | 120.0° |
| C | C1 | N | 118.5° | 120.0° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.4° |
| C1 | C | H10 | 109.4° | 109.5° |
| O | C1 | N | 123.6° | 120.0° |
| C1 | N | C2 | 122.3° | 120.0° |
| C1 | N | H2 | 118.9° | 120.0° |
| N | C2 | C3 | 110.6° | 109.5° |
| C2 | N | H2 | 118.9° | 120.0° |
| N | C2 | H4 | 109.2° | 109.4° |
| N | C2 | H3 | 109.2° | 109.5° |
| C2 | C3 | C4 | 120.2° | 119.9° |
| C2 | C3 | C9 | 119.9° | 119.9° |
| C3 | C2 | H4 | 109.2° | 109.5° |
| C3 | C2 | H3 | 109.2° | 109.5° |
| C3 | C4 | C5 | 122.3° | 120.1° |
| C4 | C3 | C9 | 119.8° | 120.2° |
| C3 | C4 | H5 | 118.9° | 119.9° |
| C4 | C5 | C6 | 116.5° | 120.0° |
| C5 | C4 | H5 | 118.8° | 119.9° |
| C4 | C5 | H6 | 121.7° | 120.0° |
| C5 | C6 | O1 | 128.1° | 131.6° |
| C5 | C6 | C8 | 121.8° | 119.8° |
| C6 | C5 | H6 | 121.8° | 120.0° |
| C6 | O1 | C7 | 105.6° | 105.5° |
| O1 | C6 | C8 | 110.1° | 108.6° |
| O1 | C7 | O2 | 108.5° | 103.8° |
| O1 | C7 | H7 | 109.7° | 110.5° |
| O1 | C7 | H8 | 109.7° | 110.5° |
| C7 | O2 | C8 | 105.6° | 105.5° |
| O2 | C7 | H7 | 109.7° | 110.6° |
| O2 | C7 | H8 | 109.7° | 110.7° |
| O2 | C8 | C6 | 110.0° | 108.7° |
| O2 | C8 | C9 | 127.7° | 131.5° |
| C6 | C8 | C9 | 122.3° | 119.8° |
| C8 | C9 | C3 | 117.3° | 120.0° |
| C8 | C9 | H9 | 121.4° | 120.0° |
| C3 | C9 | H9 | 121.3° | 120.0° |
| H7 | C7 | H8 | 109.4° | 110.5° |
| H | C | H1 | 109.5° | 109.5° |
| H | C | H10 | 109.5° | 109.5° |
| H1 | C | H10 | 109.5° | 109.4° |
| H4 | C2 | H3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | O | N | 178.8° | 180.0° |
| C | C1 | N | C2 | 159.1° | 180.0° |
| C | C1 | N | H2 | 20.9° | 0.0° |
| C1 | C | H | H1 | 120.0° | 120.0° |
| C1 | C | H | H10 | 120.0° | 120.1° |
| C1 | C | H1 | H10 | 120.0° | 120.0° |
| O | C1 | N | C2 | 22.1° | 0.1° |
| O | C1 | N | H2 | 157.9° | 180.0° |
| O | C1 | C | H | 0.0° | 90.0° |
| O | C1 | C | H1 | 120.0° | 150.0° |
| O | C1 | C | H10 | 120.0° | 30.1° |
| C1 | N | C2 | H2 | 180.0° | 180.0° |
| C1 | N | C2 | C3 | 66.1° | 180.0° |
| N | C1 | C | H | 178.8° | 90.0° |
| N | C1 | C | H1 | 61.1° | 30.0° |
| N | C1 | C | H10 | 58.8° | 150.0° |
| C1 | N | C2 | H4 | 54.1° | 60.0° |
| C1 | N | C2 | H3 | 173.7° | 60.0° |
| N | C2 | C3 | H4 | 120.2° | 119.9° |
| N | C2 | C3 | H3 | 120.2° | 120.0° |
| N | C2 | C3 | C4 | 46.6° | 90.0° |
| N | C2 | C3 | C9 | 131.8° | 89.7° |
| N | C2 | H4 | H3 | 119.4° | 120.0° |
| C2 | C3 | C4 | C9 | 178.4° | 179.6° |
| C2 | C3 | C4 | C5 | 179.4° | 179.8° |
| C2 | C3 | C9 | C8 | 179.5° | 179.7° |
| C2 | C3 | C4 | H5 | 0.6° | 0.0° |
| C3 | C2 | N | H2 | 113.9° | 0.0° |
| C3 | C2 | H4 | H3 | 119.5° | 120.0° |
| C2 | C3 | C9 | H9 | 0.4° | 0.0° |
| C3 | C4 | C5 | H5 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.2° | 0.3° |
| C4 | C3 | C9 | C8 | 1.2° | 0.6° |
| C3 | C4 | C5 | H6 | 179.8° | 179.8° |
| C4 | C3 | C2 | H4 | 166.8° | 30.0° |
| C4 | C3 | C2 | H3 | 73.6° | 150.0° |
| C4 | C3 | C9 | H9 | 178.8° | 179.7° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | O1 | 179.7° | 180.0° |
| C4 | C5 | C6 | C8 | 0.3° | 0.0° |
| C5 | C4 | C3 | C9 | 1.0° | 0.6° |
| C5 | C6 | O1 | C8 | 179.4° | 180.0° |
| C5 | C6 | O1 | C7 | 176.4° | 162.7° |
| C5 | C6 | C8 | O2 | 179.5° | 180.0° |
| C5 | C6 | C8 | C9 | 0.1° | 0.0° |
| C6 | C5 | C4 | H5 | 179.8° | 180.0° |
| C6 | O1 | C7 | O2 | 4.8° | 27.1° |
| O1 | C6 | C8 | O2 | 0.0° | 0.0° |
| O1 | C6 | C8 | C9 | 179.6° | 180.0° |
| O1 | C6 | C5 | H6 | 0.3° | 0.1° |
| C6 | O1 | C7 | H7 | 124.7° | 145.7° |
| C6 | O1 | C7 | H8 | 115.0° | 91.6° |
| O1 | C7 | O2 | H7 | 119.9° | 118.5° |
| O1 | C7 | O2 | H8 | 119.9° | 118.6° |
| O1 | C7 | O2 | C8 | 4.9° | 27.1° |
| C7 | O1 | C6 | C8 | 3.0° | 17.2° |
| O1 | C7 | H7 | H8 | 120.4° | 122.7° |
| C7 | O2 | C8 | C6 | 3.0° | 17.3° |
| C7 | O2 | C8 | C9 | 176.6° | 162.7° |
| O2 | C7 | H7 | H8 | 120.5° | 123.0° |
| O2 | C8 | C6 | C9 | 179.6° | 180.0° |
| O2 | C8 | C9 | C3 | 179.8° | 179.7° |
| C8 | O2 | C7 | H7 | 124.7° | 145.7° |
| C8 | O2 | C7 | H8 | 115.0° | 91.5° |
| O2 | C8 | C9 | H9 | 0.2° | 0.0° |
| C6 | C8 | C9 | C3 | 0.6° | 0.3° |
| C8 | C6 | C5 | H6 | 179.6° | 180.0° |
| C6 | C8 | C9 | H9 | 179.3° | 180.0° |
| C8 | C9 | C3 | H9 | 180.0° | 179.7° |
| C9 | C3 | C4 | H5 | 179.0° | 179.7° |
| C9 | C3 | C2 | H4 | 11.6° | 150.4° |
| C9 | C3 | C2 | H3 | 108.0° | 30.4° |
| H5 | C4 | C5 | H6 | 0.2° | 0.0° |
| H2 | N | C2 | H4 | 125.9° | 120.0° |
| H2 | N | C2 | H3 | 6.3° | 120.0° |
| H | C | H1 | H10 | 120.0° | 120.0° |
