UXD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.22Å | 1.24Å | |
| C1 | C2 | sing | 1.55Å | 1.51Å | |
| C1 | N | sing | 1.47Å | 1.45Å | |
| C | N | sing | 1.35Å | 1.38Å | |
| C | C5 | sing | 1.47Å | 1.48Å | |
| C7 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C7 | N2 | doub | 1.30Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.55Å | 1.52Å | |
| N | C4 | sing | 1.47Å | 1.49Å | |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.54Å | 1.52Å | |
| C6 | N1 | sing | 1.34Å | 1.35Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | N | 117.5° | 120.0° |
| O | C | C5 | 119.6° | 120.0° |
| C2 | C1 | N | 102.9° | 104.8° |
| C1 | C2 | C3 | 102.2° | 101.7° |
| C2 | C1 | H6 | 111.1° | 110.4° |
| C2 | C1 | H7 | 111.1° | 110.4° |
| C1 | C2 | H8 | 111.3° | 111.0° |
| C1 | C2 | H9 | 111.3° | 111.0° |
| C1 | N | C | 122.2° | 125.7° |
| C1 | N | C4 | 111.2° | 108.7° |
| N | C1 | H6 | 111.1° | 110.4° |
| N | C1 | H7 | 111.1° | 110.3° |
| N | C | C5 | 122.9° | 120.0° |
| C | N | C4 | 126.1° | 125.7° |
| C | C5 | C7 | 121.7° | 126.4° |
| C | C5 | C6 | 132.4° | 126.4° |
| C5 | C7 | N2 | 106.7° | 108.0° |
| C7 | C5 | C6 | 105.7° | 107.2° |
| C5 | C7 | H5 | 126.6° | 126.0° |
| C7 | N2 | N1 | 110.9° | 108.9° |
| N2 | C7 | H5 | 126.6° | 126.0° |
| C2 | C3 | C4 | 104.5° | 102.8° |
| C3 | C2 | H8 | 111.2° | 110.9° |
| C3 | C2 | H9 | 111.2° | 111.0° |
| C2 | C3 | H10 | 110.7° | 110.7° |
| C2 | C3 | H11 | 110.7° | 110.7° |
| N | C4 | C3 | 103.4° | 107.4° |
| N | C4 | H2 | 111.0° | 109.9° |
| N | C4 | H3 | 111.0° | 109.9° |
| C5 | C6 | N1 | 109.1° | 107.4° |
| C5 | C6 | H4 | 125.5° | 126.3° |
| N2 | N1 | C6 | 107.5° | 108.5° |
| N2 | N1 | H1 | 126.2° | 125.8° |
| C3 | C4 | H2 | 111.0° | 109.9° |
| C3 | C4 | H3 | 111.0° | 109.9° |
| C4 | C3 | H10 | 110.7° | 110.6° |
| C4 | C3 | H11 | 110.7° | 110.9° |
| C6 | N1 | H1 | 126.2° | 125.8° |
| N1 | C6 | H4 | 125.4° | 126.3° |
| H2 | C4 | H3 | 109.4° | 109.8° |
| H6 | C1 | H7 | 109.5° | 110.4° |
| H8 | C2 | H9 | 109.5° | 110.9° |
| H10 | C3 | H11 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | N | C1 | 10.6° | 178.5° |
| O | C | N | C5 | 177.6° | 180.0° |
| O | C | C5 | C7 | 5.2° | 171.5° |
| O | C | N | C4 | 178.6° | 1.4° |
| O | C | C5 | C6 | 178.5° | 8.6° |
| C2 | C1 | N | H6 | 119.0° | 118.9° |
| C2 | C1 | N | H7 | 118.9° | 118.8° |
| C2 | C1 | N | C | 147.8° | 155.9° |
| C1 | C2 | C3 | H8 | 118.8° | 118.1° |
| C1 | C2 | C3 | H9 | 118.8° | 118.1° |
| C2 | C1 | N | C4 | 24.2° | 24.1° |
| C1 | C2 | C3 | C4 | 38.1° | 35.3° |
| C2 | C1 | H6 | H7 | 123.1° | 122.4° |
| C1 | C2 | H8 | H9 | 123.4° | 123.9° |
| C1 | C2 | C3 | H10 | 81.1° | 82.9° |
| C1 | C2 | C3 | H11 | 157.3° | 153.9° |
| C1 | N | C | C4 | 170.8° | 180.0° |
| C1 | N | C | C5 | 167.0° | 1.5° |
| N | C1 | C2 | C3 | 37.7° | 36.9° |
| C1 | N | C4 | C3 | 0.5° | 1.1° |
| C1 | N | C4 | H2 | 119.6° | 118.4° |
| C1 | N | C4 | H3 | 118.6° | 120.6° |
| N | C1 | H6 | H7 | 123.0° | 122.2° |
| N | C1 | C2 | H8 | 156.5° | 81.1° |
| N | C1 | C2 | H9 | 81.2° | 155.1° |
| N | C | C5 | C7 | 172.4° | 8.5° |
| N | C | C5 | C6 | 0.9° | 171.4° |
| C | N | C4 | C3 | 171.1° | 178.9° |
| C | N | C4 | H2 | 52.1° | 61.6° |
| C | N | C4 | H3 | 69.8° | 59.4° |
| C | N | C1 | H6 | 28.8° | 37.0° |
| C | N | C1 | H7 | 93.3° | 85.3° |
| C | C5 | C7 | C6 | 174.9° | 179.9° |
| C | C5 | C7 | N2 | 173.4° | 179.9° |
| C5 | C | N | C4 | 3.8° | 178.5° |
| C | C5 | C6 | N1 | 172.9° | 180.0° |
| C | C5 | C6 | H4 | 7.0° | 0.0° |
| C | C5 | C7 | H5 | 6.6° | 0.2° |
| C5 | C7 | N2 | H5 | 180.0° | 180.0° |
| C5 | C7 | N2 | N1 | 1.3° | 0.1° |
| C7 | C5 | C6 | N1 | 1.2° | 0.1° |
| C7 | C5 | C6 | H4 | 178.9° | 179.8° |
| N2 | C7 | C5 | C6 | 1.5° | 0.0° |
| C7 | N2 | N1 | C6 | 0.6° | 0.2° |
| C7 | N2 | N1 | H1 | 179.4° | 180.0° |
| C2 | C3 | C4 | N | 23.4° | 22.0° |
| C2 | C3 | C4 | H10 | 119.2° | 118.2° |
| C2 | C3 | C4 | H11 | 119.2° | 118.4° |
| C2 | C3 | C4 | H2 | 95.6° | 141.5° |
| C2 | C3 | C4 | H3 | 142.5° | 97.5° |
| C3 | C2 | C1 | H6 | 156.6° | 155.8° |
| C3 | C2 | C1 | H7 | 81.3° | 81.8° |
| C3 | C2 | H8 | H9 | 123.3° | 123.9° |
| C2 | C3 | H10 | H11 | 122.3° | 123.2° |
| N | C4 | C3 | H2 | 119.0° | 119.5° |
| N | C4 | C3 | H3 | 119.0° | 119.5° |
| N | C4 | H2 | H3 | 122.8° | 121.0° |
| C4 | N | C1 | H6 | 143.2° | 143.0° |
| C4 | N | C1 | H7 | 94.7° | 94.7° |
| N | C4 | C3 | H10 | 95.8° | 96.2° |
| N | C4 | C3 | H11 | 142.6° | 140.4° |
| C5 | C6 | N1 | N2 | 0.4° | 0.2° |
| C5 | C6 | N1 | H4 | 180.0° | 179.9° |
| C5 | C6 | N1 | H1 | 179.6° | 180.0° |
| C6 | C5 | C7 | H5 | 178.6° | 179.9° |
| N2 | N1 | C6 | H1 | 180.0° | 179.8° |
| N2 | N1 | C6 | H4 | 179.6° | 179.7° |
| N1 | N2 | C7 | H5 | 178.7° | 179.8° |
| C3 | C4 | H2 | H3 | 122.9° | 121.0° |
| C4 | C3 | C2 | H8 | 156.9° | 82.7° |
| C4 | C3 | C2 | H9 | 80.7° | 153.5° |
| C4 | C3 | H10 | H11 | 122.3° | 123.5° |
| H1 | N1 | C6 | H4 | 0.4° | 0.1° |
| H2 | C4 | C3 | H10 | 145.2° | 23.3° |
| H2 | C4 | C3 | H11 | 23.6° | 100.1° |
| H3 | C4 | C3 | H10 | 23.3° | 144.3° |
| H3 | C4 | C3 | H11 | 98.3° | 20.9° |
| H6 | C1 | C2 | H8 | 84.6° | 37.8° |
| H6 | C1 | C2 | H9 | 37.8° | 86.0° |
| H7 | C1 | C2 | H8 | 37.5° | 160.2° |
| H7 | C1 | C2 | H9 | 159.9° | 36.4° |
| H8 | C2 | C3 | H10 | 37.7° | 159.1° |
| H8 | C2 | C3 | H11 | 83.9° | 35.8° |
| H9 | C2 | C3 | H10 | 160.1° | 35.3° |
| H9 | C2 | C3 | H11 | 38.5° | 88.0° |
