UQM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.43Å | |
| O | C1 | doub | 1.21Å | 1.24Å | |
| C1 | N | sing | 1.35Å | 1.38Å | |
| N | C2 | sing | 1.40Å | 1.43Å | |
| C2 | C3 | sing | 1.39Å | 1.43Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | O1 | doub | 1.21Å | 1.19Å | |
| N1 | C7 | sing | 1.35Å | 1.37Å | |
| C8 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | O | 119.2° | 120.0° |
| C | C1 | N | 117.9° | 120.0° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| O | C1 | N | 122.9° | 120.0° |
| C1 | N | C2 | 131.9° | 120.0° |
| C1 | N | H3 | 114.0° | 120.1° |
| N | C2 | C3 | 115.6° | 120.1° |
| N | C2 | C9 | 125.5° | 120.1° |
| C2 | N | H3 | 114.0° | 120.0° |
| C2 | C3 | C4 | 120.5° | 120.0° |
| C3 | C2 | C9 | 118.7° | 119.8° |
| C2 | C3 | H4 | 119.7° | 120.0° |
| C3 | C4 | C5 | 120.7° | 120.0° |
| C3 | C4 | H5 | 119.6° | 120.0° |
| C4 | C3 | H4 | 119.8° | 120.0° |
| C4 | C5 | C6 | 120.1° | 120.0° |
| C4 | C5 | C8 | 119.2° | 120.1° |
| C5 | C4 | H5 | 119.6° | 120.0° |
| C5 | C6 | C7 | 111.2° | 109.4° |
| C6 | C5 | C8 | 120.6° | 119.9° |
| C5 | C6 | H7 | 109.0° | 109.5° |
| C5 | C6 | H6 | 109.0° | 109.4° |
| C6 | C7 | O1 | 122.9° | 120.0° |
| C6 | C7 | N1 | 119.5° | 120.0° |
| C7 | C6 | H7 | 109.0° | 109.5° |
| C7 | C6 | H6 | 109.0° | 109.5° |
| O1 | C7 | N1 | 117.6° | 120.0° |
| C7 | N1 | H9 | 120.0° | 120.0° |
| C7 | N1 | H8 | 120.0° | 120.0° |
| C5 | C8 | C9 | 121.2° | 120.1° |
| C5 | C8 | H10 | 119.4° | 119.9° |
| C8 | C9 | C2 | 119.6° | 120.0° |
| C9 | C8 | H10 | 119.4° | 120.0° |
| C8 | C9 | H11 | 120.2° | 120.0° |
| C2 | C9 | H11 | 120.2° | 120.0° |
| H9 | N1 | H8 | 120.0° | 120.0° |
| H7 | C6 | H6 | 109.5° | 109.5° |
| H2 | C | H | 109.5° | 109.5° |
| H2 | C | H1 | 109.5° | 109.4° |
| H | C | H1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | O | N | 179.1° | 180.0° |
| C | C1 | N | C2 | 1.2° | 174.8° |
| C | C1 | N | H3 | 178.9° | 5.3° |
| C1 | C | H2 | H | 120.0° | 120.0° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | C | H | H1 | 120.0° | 120.0° |
| O | C1 | N | C2 | 178.0° | 5.3° |
| O | C1 | N | H3 | 2.0° | 174.7° |
| O | C1 | C | H2 | 0.0° | 0.1° |
| O | C1 | C | H | 120.0° | 120.0° |
| O | C1 | C | H1 | 120.0° | 120.0° |
| C1 | N | C2 | H3 | 180.0° | 179.9° |
| C1 | N | C2 | C3 | 150.6° | 33.3° |
| C1 | N | C2 | C9 | 34.2° | 146.4° |
| N | C1 | C | H2 | 179.2° | 180.0° |
| N | C1 | C | H | 59.2° | 60.0° |
| N | C1 | C | H1 | 60.8° | 60.0° |
| N | C2 | C3 | C9 | 175.5° | 179.6° |
| N | C2 | C3 | C4 | 174.7° | 180.0° |
| N | C2 | C9 | C8 | 174.3° | 179.7° |
| N | C2 | C3 | H4 | 5.3° | 0.4° |
| N | C2 | C9 | H11 | 5.7° | 0.4° |
| C2 | C3 | C4 | H4 | 180.0° | 179.6° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C3 | C2 | C9 | C8 | 0.8° | 0.7° |
| C2 | C3 | C4 | H5 | 179.9° | 179.7° |
| C3 | C2 | N | H3 | 29.4° | 146.8° |
| C3 | C2 | C9 | H11 | 179.2° | 180.0° |
| C3 | C4 | C5 | H5 | 180.0° | 179.6° |
| C3 | C4 | C5 | C6 | 175.5° | 179.7° |
| C3 | C4 | C5 | C8 | 0.6° | 0.3° |
| C4 | C3 | C2 | C9 | 0.8° | 0.4° |
| C4 | C5 | C6 | C8 | 176.1° | 180.0° |
| C4 | C5 | C6 | C7 | 88.0° | 90.0° |
| C4 | C5 | C8 | C9 | 0.7° | 0.0° |
| C4 | C5 | C6 | H7 | 151.7° | 150.0° |
| C4 | C5 | C6 | H6 | 32.2° | 29.9° |
| C4 | C5 | C8 | H10 | 179.3° | 180.0° |
| C5 | C4 | C3 | H4 | 179.9° | 179.5° |
| C5 | C6 | C7 | H7 | 120.3° | 120.0° |
| C5 | C6 | C7 | H6 | 120.3° | 119.9° |
| C5 | C6 | C7 | O1 | 71.1° | 0.0° |
| C5 | C6 | C7 | N1 | 110.0° | 180.0° |
| C6 | C5 | C8 | C9 | 175.5° | 180.0° |
| C6 | C5 | C4 | H5 | 4.5° | 0.1° |
| C5 | C6 | H7 | H6 | 119.2° | 120.0° |
| C6 | C5 | C8 | H10 | 4.5° | 0.0° |
| C6 | C7 | O1 | N1 | 178.8° | 179.9° |
| C7 | C6 | C5 | C8 | 95.9° | 90.0° |
| C6 | C7 | N1 | H9 | 178.9° | 0.1° |
| C6 | C7 | N1 | H8 | 1.1° | 179.7° |
| C7 | C6 | H7 | H6 | 119.2° | 120.1° |
| O1 | C7 | N1 | H9 | 0.0° | 180.0° |
| O1 | C7 | N1 | H8 | 180.0° | 0.3° |
| O1 | C7 | C6 | H7 | 168.6° | 119.9° |
| O1 | C7 | C6 | H6 | 49.1° | 120.0° |
| C7 | N1 | H9 | H8 | 179.9° | 179.7° |
| N1 | C7 | C6 | H7 | 10.2° | 60.0° |
| N1 | C7 | C6 | H6 | 129.7° | 60.1° |
| C5 | C8 | C9 | H10 | 180.0° | 180.0° |
| C5 | C8 | C9 | C2 | 0.0° | 0.5° |
| C8 | C5 | C4 | H5 | 179.3° | 179.9° |
| C8 | C5 | C6 | H7 | 24.4° | 30.0° |
| C8 | C5 | C6 | H6 | 143.9° | 150.0° |
| C5 | C8 | C9 | H11 | 180.0° | 179.8° |
| C8 | C9 | C2 | H11 | 180.0° | 179.3° |
| C2 | C9 | C8 | H10 | 180.0° | 179.5° |
| C9 | C2 | N | H3 | 145.8° | 33.6° |
| C9 | C2 | C3 | H4 | 179.2° | 180.0° |
| H5 | C4 | C3 | H4 | 0.1° | 0.2° |
| H10 | C8 | C9 | H11 | 0.0° | 0.2° |
| H2 | C | H | H1 | 120.0° | 120.0° |
