UBP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | N1 | sing | 1.37Å | 1.40Å | |
| N1 | C7 | sing | 1.47Å | 1.48Å | |
| N1 | C2 | sing | 1.35Å | 1.43Å | |
| N3 | C2 | sing | 1.35Å | 1.42Å | |
| C2 | O2 | doub | 1.22Å | 1.27Å | |
| C4 | N3 | sing | 1.35Å | 1.44Å | |
| N3 | C1 | sing | 1.47Å | 1.50Å | |
| C5 | C4 | sing | 1.42Å | 1.37Å | |
| O4 | C4 | doub | 1.22Å | 1.25Å | |
| C5 | C6 | doub | 1.35Å | 1.37Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| N8 | C8 | sing | 1.47Å | 1.54Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| N8 | HN8 | sing | 1.01Å | 1.00Å | |
| N8 | HN8A | sing | 1.01Å | 1.00Å | |
| O91 | C9 | doub | 1.21Å | 1.23Å | |
| C9 | O92 | sing | 1.34Å | 1.19Å | |
| O92 | HO92 | sing | 0.97Å | 0.95Å | |
| C3 | C1 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C3 | C10 | sing | 1.51Å | 1.50Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C10 | O1 | doub | 1.21Å | 1.22Å | |
| C10 | O3 | sing | 1.34Å | 1.22Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | C7 | 121.0° | 119.7° |
| C6 | N1 | C2 | 117.4° | 120.7° |
| N1 | C6 | C5 | 123.5° | 119.7° |
| N1 | C6 | H6 | 118.3° | 120.2° |
| C7 | N1 | C2 | 121.6° | 119.7° |
| N1 | C7 | C8 | 110.5° | 109.5° |
| N1 | C7 | H7 | 109.1° | 109.4° |
| N1 | C7 | H7A | 108.9° | 109.4° |
| N1 | C2 | N3 | 121.9° | 120.9° |
| N1 | C2 | O2 | 118.2° | 119.6° |
| N3 | C2 | O2 | 119.9° | 119.5° |
| C2 | N3 | C4 | 114.9° | 120.3° |
| C2 | N3 | C1 | 113.6° | 119.8° |
| C4 | N3 | C1 | 131.5° | 119.9° |
| N3 | C4 | C5 | 124.0° | 119.4° |
| N3 | C4 | O4 | 120.0° | 120.3° |
| N3 | C1 | C3 | 124.4° | 109.5° |
| N3 | C1 | H1 | 104.8° | 109.4° |
| N3 | C1 | H1A | 101.2° | 109.4° |
| C5 | C4 | O4 | 116.0° | 120.3° |
| C4 | C5 | C6 | 118.3° | 119.1° |
| C4 | C5 | H5 | 120.8° | 120.4° |
| C6 | C5 | H5 | 120.9° | 120.5° |
| C5 | C6 | H6 | 118.2° | 120.1° |
| C8 | C7 | H7 | 109.1° | 109.5° |
| C8 | C7 | H7A | 108.9° | 109.5° |
| C7 | C8 | N8 | 107.2° | 109.5° |
| C7 | C8 | C9 | 108.5° | 109.5° |
| C7 | C8 | H8 | 112.7° | 109.5° |
| H7 | C7 | H7A | 110.3° | 109.5° |
| N8 | C8 | C9 | 112.5° | 109.4° |
| N8 | C8 | H8 | 108.7° | 109.4° |
| C8 | N8 | HN8 | 109.5° | 110.9° |
| C8 | N8 | HN8A | 109.4° | 111.0° |
| C9 | C8 | H8 | 107.4° | 109.5° |
| C8 | C9 | O91 | 113.2° | 120.1° |
| C8 | C9 | O92 | 122.0° | 120.0° |
| HN8 | N8 | HN8A | 109.5° | 110.9° |
| O91 | C9 | O92 | 124.8° | 120.0° |
| C9 | O92 | HO92 | 109.5° | 117.0° |
| C3 | C1 | H1 | 104.8° | 109.5° |
| C3 | C1 | H1A | 101.3° | 109.5° |
| C1 | C3 | C10 | 110.5° | 109.5° |
| C1 | C3 | H3 | 109.1° | 109.5° |
| C1 | C3 | H3A | 108.9° | 109.5° |
| H1 | C1 | H1A | 122.1° | 109.5° |
| C10 | C3 | H3 | 109.1° | 109.5° |
| C10 | C3 | H3A | 108.9° | 109.4° |
| C3 | C10 | O1 | 118.3° | 120.0° |
| C3 | C10 | O3 | 118.1° | 120.0° |
| H3 | C3 | H3A | 110.2° | 109.4° |
| O1 | C10 | O3 | 123.6° | 120.0° |
| C10 | O3 | HO3 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N1 | C7 | C2 | 180.0° | 179.7° |
| C6 | N1 | C2 | N3 | 0.1° | 0.3° |
| C6 | N1 | C2 | O2 | 179.5° | 179.7° |
| N1 | C6 | C5 | C4 | 0.0° | 0.6° |
| N1 | C6 | C5 | H6 | 180.0° | 179.4° |
| N1 | C6 | C5 | H5 | 180.0° | 179.7° |
| C6 | N1 | C7 | C8 | 104.8° | 90.3° |
| C6 | N1 | C7 | H7 | 135.2° | 29.7° |
| C6 | N1 | C7 | H7A | 14.7° | 149.7° |
| C7 | N1 | C2 | N3 | 179.9° | 180.0° |
| C7 | N1 | C2 | O2 | 0.4° | 0.1° |
| C7 | N1 | C6 | C5 | 180.0° | 179.7° |
| C7 | N1 | C6 | H6 | 0.0° | 0.3° |
| N1 | C7 | C8 | H7 | 120.0° | 120.0° |
| N1 | C7 | C8 | H7A | 119.6° | 120.0° |
| N1 | C7 | H7 | H7A | 119.6° | 120.0° |
| N1 | C7 | C8 | N8 | 55.9° | 55.0° |
| N1 | C7 | C8 | C9 | 177.7° | 175.0° |
| N1 | C7 | C8 | H8 | 63.6° | 65.0° |
| N1 | C2 | N3 | O2 | 179.7° | 179.9° |
| N1 | C2 | N3 | C4 | 0.1° | 0.0° |
| N1 | C2 | N3 | C1 | 179.9° | 180.0° |
| C2 | N1 | C6 | C5 | 0.1° | 0.6° |
| C2 | N1 | C6 | H6 | 179.9° | 180.0° |
| C2 | N1 | C7 | C8 | 75.1° | 90.0° |
| C2 | N1 | C7 | H7 | 44.9° | 150.0° |
| C2 | N1 | C7 | H7A | 165.3° | 30.0° |
| C2 | N3 | C4 | C1 | 179.9° | 180.0° |
| C2 | N3 | C4 | C5 | 0.0° | 0.0° |
| C2 | N3 | C4 | O4 | 179.8° | 179.9° |
| C2 | N3 | C1 | C3 | 179.7° | 90.0° |
| C2 | N3 | C1 | H1 | 59.7° | 150.0° |
| C2 | N3 | C1 | H1A | 68.1° | 30.0° |
| O2 | C2 | N3 | C4 | 179.5° | 180.0° |
| O2 | C2 | N3 | C1 | 0.4° | 0.1° |
| N3 | C4 | C5 | O4 | 179.8° | 179.9° |
| N3 | C4 | C5 | C6 | 0.0° | 0.3° |
| N3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C4 | N3 | C1 | C3 | 0.4° | 90.0° |
| C4 | N3 | C1 | H1 | 120.4° | 30.0° |
| C4 | N3 | C1 | H1A | 111.8° | 150.0° |
| C1 | N3 | C4 | C5 | 180.0° | 180.0° |
| C1 | N3 | C4 | O4 | 0.1° | 0.1° |
| N3 | C1 | C3 | H1 | 120.0° | 120.0° |
| N3 | C1 | C3 | H1A | 112.2° | 120.0° |
| N3 | C1 | H1 | H1A | 113.8° | 120.0° |
| N3 | C1 | C3 | C10 | 179.1° | 179.9° |
| N3 | C1 | C3 | H3 | 59.1° | 60.0° |
| N3 | C1 | C3 | H3A | 61.3° | 60.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| O4 | C4 | C5 | C6 | 179.9° | 179.6° |
| O4 | C4 | C5 | H5 | 0.2° | 0.1° |
| H5 | C5 | C6 | H6 | 0.0° | 0.3° |
| C8 | C7 | H7 | H7A | 119.6° | 120.0° |
| C7 | C8 | N8 | C9 | 119.2° | 120.0° |
| C7 | C8 | N8 | H8 | 122.0° | 120.0° |
| C7 | C8 | C9 | H8 | 122.1° | 120.1° |
| C7 | C8 | N8 | HN8 | 165.0° | 60.0° |
| C7 | C8 | N8 | HN8A | 75.0° | 63.9° |
| C7 | C8 | C9 | O91 | 117.7° | 100.0° |
| C7 | C8 | C9 | O92 | 62.2° | 80.0° |
| H7 | C7 | C8 | N8 | 175.9° | 174.9° |
| H7 | C7 | C8 | C9 | 62.3° | 65.1° |
| H7 | C7 | C8 | H8 | 56.4° | 55.0° |
| H7A | C7 | C8 | N8 | 63.6° | 65.0° |
| H7A | C7 | C8 | C9 | 58.1° | 55.0° |
| H7A | C7 | C8 | H8 | 176.9° | 175.0° |
| N8 | C8 | C9 | H8 | 119.5° | 119.9° |
| C8 | N8 | HN8 | HN8A | 120.0° | 123.9° |
| N8 | C8 | C9 | O91 | 0.7° | 20.0° |
| N8 | C8 | C9 | O92 | 179.4° | 160.0° |
| C9 | C8 | N8 | HN8 | 75.8° | 60.0° |
| C9 | C8 | N8 | HN8A | 44.2° | 176.1° |
| C8 | C9 | O91 | O92 | 179.9° | 180.0° |
| C8 | C9 | O92 | HO92 | 179.9° | 180.0° |
| H8 | C8 | N8 | HN8 | 43.0° | 180.0° |
| H8 | C8 | N8 | HN8A | 163.0° | 56.1° |
| H8 | C8 | C9 | O91 | 120.2° | 140.0° |
| H8 | C8 | C9 | O92 | 59.9° | 40.1° |
| O91 | C9 | O92 | HO92 | 0.0° | 0.0° |
| C3 | C1 | H1 | H1A | 113.8° | 120.0° |
| C1 | C3 | C10 | H3 | 120.0° | 120.1° |
| C1 | C3 | C10 | H3A | 119.6° | 120.0° |
| C1 | C3 | H3 | H3A | 119.6° | 120.0° |
| C1 | C3 | C10 | O1 | 103.9° | 0.1° |
| C1 | C3 | C10 | O3 | 74.6° | 180.0° |
| H1 | C1 | C3 | C10 | 60.9° | 60.0° |
| H1 | C1 | C3 | H3 | 179.1° | 180.0° |
| H1 | C1 | C3 | H3A | 58.7° | 60.0° |
| H1A | C1 | C3 | C10 | 66.9° | 60.1° |
| H1A | C1 | C3 | H3 | 53.1° | 60.0° |
| H1A | C1 | C3 | H3A | 173.5° | 180.0° |
| C10 | C3 | H3 | H3A | 119.6° | 119.9° |
| C3 | C10 | O1 | O3 | 178.4° | 179.9° |
| C3 | C10 | O3 | HO3 | 178.4° | 179.9° |
| H3 | C3 | C10 | O1 | 136.1° | 120.0° |
| H3 | C3 | C10 | O3 | 45.4° | 59.9° |
| H3A | C3 | C10 | O1 | 15.7° | 120.1° |
| H3A | C3 | C10 | O3 | 165.8° | 60.0° |
| O1 | C10 | O3 | HO3 | 0.0° | 0.0° |
