T1U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | O | sing | 1.43Å | 1.41Å | |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C1 | N1 | doub | 1.30Å | 1.31Å | Aromatic |
| C1 | N | sing | 1.36Å | 1.38Å | Aromatic |
| N1 | C3 | sing | 1.36Å | 1.40Å | Aromatic |
| N | C | sing | 1.47Å | 1.46Å | |
| N | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.41Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.37Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| O | H8 | sing | 0.97Å | 0.95Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C2 | C1 | 112.7° | 109.5° |
| C2 | O | H8 | 109.5° | 114.0° |
| O | C2 | H9 | 108.7° | 109.4° |
| O | C2 | H10 | 108.6° | 109.4° |
| C2 | C1 | N1 | 123.4° | 124.9° |
| C2 | C1 | N | 123.4° | 124.9° |
| C1 | C2 | H9 | 108.6° | 109.5° |
| C1 | C2 | H10 | 108.7° | 109.5° |
| N1 | C1 | N | 113.1° | 110.1° |
| C1 | N1 | C3 | 105.0° | 109.7° |
| C1 | N | C | 128.3° | 126.4° |
| C1 | N | C8 | 106.3° | 107.3° |
| N1 | C3 | C4 | 130.1° | 133.6° |
| N1 | C3 | C8 | 110.2° | 106.9° |
| C | N | C8 | 125.3° | 126.3° |
| N | C | H5 | 109.5° | 109.4° |
| N | C | H6 | 109.4° | 109.5° |
| N | C | H7 | 109.4° | 109.5° |
| N | C8 | C3 | 105.4° | 106.0° |
| N | C8 | C7 | 132.3° | 134.1° |
| C4 | C3 | C8 | 119.7° | 119.4° |
| C3 | C4 | C5 | 118.7° | 119.9° |
| C3 | C4 | H1 | 120.6° | 120.1° |
| C3 | C8 | C7 | 122.3° | 119.9° |
| C4 | C5 | C6 | 120.8° | 120.7° |
| C5 | C4 | H1 | 120.6° | 120.1° |
| C4 | C5 | H2 | 119.6° | 119.6° |
| C8 | C7 | C6 | 117.6° | 119.7° |
| C8 | C7 | H4 | 121.2° | 120.2° |
| C5 | C6 | C7 | 120.9° | 120.4° |
| C6 | C5 | H2 | 119.6° | 119.7° |
| C5 | C6 | H3 | 119.5° | 119.7° |
| C7 | C6 | H3 | 119.6° | 119.8° |
| C6 | C7 | H4 | 121.2° | 120.1° |
| H5 | C | H6 | 109.5° | 109.5° |
| H5 | C | H7 | 109.5° | 109.5° |
| H6 | C | H7 | 109.5° | 109.5° |
| H9 | C2 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C2 | C1 | H9 | 120.5° | 120.0° |
| O | C2 | C1 | H10 | 120.5° | 120.0° |
| O | C2 | C1 | N1 | 90.8° | 90.0° |
| O | C2 | C1 | N | 94.2° | 90.0° |
| O | C2 | H9 | H10 | 118.5° | 120.0° |
| C2 | C1 | N1 | N | 175.5° | 180.0° |
| C2 | C1 | N1 | C3 | 174.3° | 180.0° |
| C2 | C1 | N | C | 4.3° | 0.0° |
| C2 | C1 | N | C8 | 174.4° | 180.0° |
| C1 | C2 | O | H8 | 180.0° | 180.0° |
| C1 | C2 | H9 | H10 | 118.5° | 120.0° |
| N1 | C1 | N | C | 179.9° | 180.0° |
| N1 | C1 | N | C8 | 1.1° | 0.0° |
| C1 | N1 | C3 | C4 | 177.6° | 180.0° |
| C1 | N1 | C3 | C8 | 0.9° | 0.0° |
| N1 | C1 | C2 | H9 | 29.7° | 30.0° |
| N1 | C1 | C2 | H10 | 148.8° | 150.0° |
| N | C1 | N1 | C3 | 1.3° | 0.0° |
| C1 | N | C | C8 | 178.6° | 180.0° |
| C1 | N | C8 | C3 | 0.4° | 0.0° |
| C1 | N | C8 | C7 | 178.0° | 180.0° |
| C1 | N | C | H5 | 180.0° | 90.0° |
| C1 | N | C | H6 | 60.0° | 30.0° |
| C1 | N | C | H7 | 60.0° | 150.0° |
| N | C1 | C2 | H9 | 145.3° | 150.0° |
| N | C1 | C2 | H10 | 26.3° | 30.0° |
| N1 | C3 | C8 | N | 0.3° | 0.0° |
| N1 | C3 | C4 | C8 | 178.5° | 180.0° |
| N1 | C3 | C4 | C5 | 178.6° | 180.0° |
| N1 | C3 | C8 | C7 | 178.9° | 180.0° |
| N1 | C3 | C4 | H1 | 1.4° | 0.0° |
| C | N | C8 | C3 | 179.2° | 180.0° |
| C | N | C8 | C7 | 0.8° | 0.0° |
| N | C | H5 | H6 | 120.0° | 120.0° |
| N | C | H5 | H7 | 120.0° | 120.0° |
| N | C | H6 | H7 | 120.0° | 120.0° |
| N | C8 | C3 | C4 | 178.4° | 180.0° |
| N | C8 | C3 | C7 | 178.6° | 180.0° |
| N | C8 | C7 | C6 | 178.2° | 180.0° |
| N | C8 | C7 | H4 | 1.8° | 0.0° |
| C8 | N | C | H5 | 1.4° | 90.0° |
| C8 | N | C | H6 | 118.6° | 150.0° |
| C8 | N | C | H7 | 121.4° | 30.0° |
| C3 | C4 | C5 | H1 | 180.0° | 180.0° |
| C4 | C3 | C8 | C7 | 0.2° | 0.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.1° |
| C3 | C4 | C5 | H2 | 180.0° | 179.9° |
| C8 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C8 | C7 | C6 | 0.0° | 0.0° |
| C8 | C3 | C4 | H1 | 179.8° | 180.0° |
| C3 | C8 | C7 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.3° | 0.1° |
| C4 | C5 | C6 | H3 | 179.8° | 180.0° |
| C8 | C7 | C6 | C5 | 0.2° | 0.1° |
| C8 | C7 | C6 | H4 | 180.0° | 179.9° |
| C8 | C7 | C6 | H3 | 179.8° | 180.0° |
| C5 | C6 | C7 | H3 | 180.0° | 179.9° |
| C6 | C5 | C4 | H1 | 179.9° | 180.0° |
| C5 | C6 | C7 | H4 | 179.8° | 180.0° |
| C7 | C6 | C5 | H2 | 179.7° | 180.0° |
| H1 | C4 | C5 | H2 | 0.0° | 0.1° |
| H2 | C5 | C6 | H3 | 0.2° | 0.1° |
| H3 | C6 | C7 | H4 | 0.2° | 0.1° |
| H5 | C | H6 | H7 | 120.0° | 120.0° |
| H8 | O | C2 | H9 | 59.5° | 60.0° |
| H8 | O | C2 | H10 | 59.5° | 60.0° |
