UAA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C2 | doub | 1.28Å | 1.21Å | |
| N3 | C4 | sing | 1.39Å | 1.36Å | |
| N3 | C2 | sing | 1.36Å | 1.37Å | |
| N3 | H3 | sing | 1.02Å | 1.00Å | |
| C4 | C5 | sing | 1.49Å | 1.45Å | |
| C4 | O4 | doub | 1.23Å | 1.23Å | |
| C5 | C6 | doub | 1.34Å | 1.39Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.50Å | 1.52Å | |
| C6 | N1 | sing | 1.38Å | 1.39Å | |
| C7 | C8 | sing | 1.50Å | 1.52Å | |
| C7 | H7C1 | sing | 1.09Å | 1.10Å | |
| C7 | H7C2 | sing | 1.09Å | 1.10Å | |
| C8 | O8A | doub | 1.22Å | 1.22Å | |
| C8 | O8B | sing | 1.36Å | 1.34Å | |
| C2 | N1 | sing | 1.36Å | 1.36Å | |
| N1 | H1 | sing | 1.02Å | 1.00Å | |
| HO1 | O8B | sing | 0.98Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C2 | N3 | 122.0° | 119.8° |
| O2 | C2 | N1 | 122.2° | 120.2° |
| C4 | N3 | C2 | 128.4° | 123.0° |
| C4 | N3 | H3 | 115.8° | 118.3° |
| N3 | C4 | C5 | 114.3° | 115.0° |
| N3 | C4 | O4 | 123.0° | 124.3° |
| C2 | N3 | H3 | 115.8° | 118.8° |
| N3 | C2 | N1 | 115.8° | 120.0° |
| C5 | C4 | O4 | 122.7° | 120.6° |
| C4 | C5 | C6 | 119.1° | 120.2° |
| C4 | C5 | H5 | 120.4° | 117.5° |
| C6 | C5 | H5 | 120.4° | 122.3° |
| C5 | C6 | C7 | 121.0° | 123.0° |
| C5 | C6 | N1 | 120.8° | 120.5° |
| C7 | C6 | N1 | 118.2° | 116.4° |
| C6 | C7 | C8 | 112.8° | 113.3° |
| C6 | C7 | H7C1 | 107.6° | 107.6° |
| C6 | C7 | H7C2 | 108.4° | 107.5° |
| C6 | N1 | C2 | 121.7° | 121.3° |
| C6 | N1 | H1 | 119.2° | 118.4° |
| C8 | C7 | H7C1 | 107.6° | 109.1° |
| C8 | C7 | H7C2 | 108.4° | 109.0° |
| C7 | C8 | O8A | 123.0° | 126.1° |
| C7 | C8 | O8B | 118.3° | 110.0° |
| H7C1 | C7 | H7C2 | 112.1° | 110.4° |
| O8A | C8 | O8B | 118.7° | 123.9° |
| C8 | O8B | HO1 | 109.5° | 111.9° |
| C2 | N1 | H1 | 119.2° | 120.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | N3 | C4 | 180.0° | 180.0° |
| O2 | C2 | N3 | N1 | 179.9° | 180.0° |
| O2 | C2 | N3 | H3 | 0.0° | 0.0° |
| O2 | C2 | N1 | C6 | 179.9° | 179.9° |
| O2 | C2 | N1 | H1 | 0.1° | 0.0° |
| C4 | N3 | C2 | H3 | 180.0° | 179.9° |
| N3 | C4 | C5 | O4 | 180.0° | 180.0° |
| N3 | C4 | C5 | C6 | 0.1° | 0.0° |
| N3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | N3 | C2 | N1 | 0.1° | 0.1° |
| C2 | N3 | C4 | C5 | 0.1° | 0.0° |
| C2 | N3 | C4 | O4 | 180.0° | 180.0° |
| N3 | C2 | N1 | C6 | 0.2° | 0.1° |
| N3 | C2 | N1 | H1 | 179.8° | 180.0° |
| H3 | N3 | C4 | C5 | 179.9° | 179.9° |
| H3 | N3 | C4 | O4 | 0.0° | 0.1° |
| H3 | N3 | C2 | N1 | 179.9° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 179.2° | 180.0° |
| C4 | C5 | C6 | N1 | 0.0° | 0.0° |
| O4 | C4 | C5 | C6 | 179.9° | 179.9° |
| O4 | C4 | C5 | H5 | 0.1° | 0.0° |
| C5 | C6 | C7 | N1 | 179.2° | 180.0° |
| C5 | C6 | C7 | C8 | 91.2° | 90.0° |
| C5 | C6 | C7 | H7C1 | 27.4° | 30.5° |
| C5 | C6 | C7 | H7C2 | 148.9° | 149.4° |
| C5 | C6 | N1 | C2 | 0.1° | 0.1° |
| C5 | C6 | N1 | H1 | 179.8° | 180.0° |
| H5 | C5 | C6 | C7 | 0.9° | 0.1° |
| H5 | C5 | C6 | N1 | 180.0° | 179.9° |
| C6 | C7 | C8 | H7C1 | 118.5° | 119.7° |
| C6 | C7 | C8 | H7C2 | 120.0° | 119.7° |
| C6 | C7 | H7C1 | H7C2 | 119.1° | 117.0° |
| C6 | C7 | C8 | O8A | 2.8° | 0.3° |
| C6 | C7 | C8 | O8B | 176.6° | 179.7° |
| C7 | C6 | N1 | C2 | 179.3° | 179.9° |
| C7 | C6 | N1 | H1 | 0.7° | 0.0° |
| N1 | C6 | C7 | C8 | 88.0° | 89.9° |
| N1 | C6 | C7 | H7C1 | 153.4° | 149.5° |
| N1 | C6 | C7 | H7C2 | 32.0° | 30.6° |
| C6 | N1 | C2 | H1 | 180.0° | 179.9° |
| C8 | C7 | H7C1 | H7C2 | 119.1° | 119.8° |
| C7 | C8 | O8A | O8B | 179.3° | 179.9° |
| C7 | C8 | O8B | HO1 | 179.4° | 179.9° |
| H7C1 | C7 | C8 | O8A | 115.8° | 120.0° |
| H7C1 | C7 | C8 | O8B | 64.9° | 59.9° |
| H7C2 | C7 | C8 | O8A | 122.7° | 119.4° |
| H7C2 | C7 | C8 | O8B | 56.6° | 60.7° |
| O8A | C8 | O8B | HO1 | 0.0° | 0.0° |
