UUP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.22Å | 1.23Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C5 | N1 | doub | 1.31Å | 1.35Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.45Å | Aromatic |
| C | C4 | sing | 1.47Å | 1.45Å | |
| C | N | sing | 1.35Å | 1.37Å | |
| N1 | N2 | sing | 1.40Å | 1.38Å | Aromatic |
| C4 | C9 | doub | 1.41Å | 1.39Å | Aromatic |
| C1 | C3 | sing | 1.53Å | 1.50Å | |
| C1 | N | sing | 1.47Å | 1.42Å | |
| N2 | C9 | sing | 1.37Å | 1.42Å | Aromatic |
| N2 | C6 | sing | 1.36Å | 1.37Å | Aromatic |
| C9 | N3 | sing | 1.33Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.36Å | 1.37Å | Aromatic |
| N3 | C8 | doub | 1.31Å | 1.33Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C4 | 122.6° | 120.0° |
| O | C | N | 124.5° | 120.0° |
| C1 | C2 | C3 | 59.4° | 60.0° |
| C2 | C1 | C3 | 59.3° | 60.0° |
| C2 | C1 | N | 118.5° | 117.5° |
| C2 | C1 | H6 | 116.4° | 117.5° |
| C1 | C2 | H7 | 120.1° | 117.5° |
| C1 | C2 | H8 | 120.1° | 117.6° |
| C2 | C3 | C1 | 61.3° | 60.0° |
| C3 | C2 | H7 | 120.1° | 117.5° |
| C3 | C2 | H8 | 120.1° | 117.5° |
| C2 | C3 | H9 | 119.8° | 117.5° |
| C2 | C3 | H10 | 119.8° | 117.5° |
| N1 | C5 | C4 | 109.8° | 108.7° |
| C5 | N1 | N2 | 105.7° | 109.5° |
| N1 | C5 | H1 | 125.1° | 125.6° |
| C5 | C4 | C | 124.3° | 126.5° |
| C5 | C4 | C9 | 107.8° | 107.0° |
| C4 | C5 | H1 | 125.1° | 125.7° |
| C4 | C | N | 112.9° | 120.0° |
| C | C4 | C9 | 127.9° | 126.6° |
| C | N | C1 | 121.0° | 120.0° |
| C | N | H5 | 119.5° | 120.1° |
| N1 | N2 | C9 | 112.8° | 108.1° |
| N1 | N2 | C6 | 127.9° | 132.2° |
| C4 | C9 | N2 | 104.0° | 106.7° |
| C4 | C9 | N3 | 132.9° | 132.5° |
| C3 | C1 | N | 113.5° | 117.5° |
| C3 | C1 | H6 | 116.9° | 117.6° |
| C1 | C3 | H9 | 119.8° | 117.5° |
| C1 | C3 | H10 | 119.8° | 117.5° |
| C1 | N | H5 | 119.6° | 119.9° |
| N | C1 | H6 | 118.5° | 115.5° |
| C9 | N2 | C6 | 119.3° | 119.7° |
| N2 | C9 | N3 | 123.1° | 120.8° |
| N2 | C6 | C7 | 118.1° | 119.2° |
| N2 | C6 | H2 | 120.9° | 120.4° |
| C9 | N3 | C8 | 115.7° | 120.9° |
| C6 | C7 | C8 | 120.4° | 119.4° |
| C7 | C6 | H2 | 120.9° | 120.4° |
| C6 | C7 | H3 | 119.8° | 120.3° |
| N3 | C8 | C7 | 123.4° | 120.1° |
| N3 | C8 | H4 | 118.3° | 120.0° |
| C8 | C7 | H3 | 119.8° | 120.3° |
| C7 | C8 | H4 | 118.3° | 119.9° |
| H7 | C2 | H8 | 109.5° | 115.5° |
| H9 | C3 | H10 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C4 | C5 | 2.2° | 180.0° |
| O | C | C4 | N | 178.4° | 179.9° |
| O | C | C4 | C9 | 177.9° | 0.0° |
| O | C | N | C1 | 3.7° | 0.1° |
| O | C | N | H5 | 176.3° | 180.0° |
| C1 | C2 | C3 | H7 | 109.3° | 107.5° |
| C1 | C2 | C3 | H8 | 109.3° | 107.6° |
| C2 | C1 | N | C | 65.4° | 136.4° |
| C2 | C1 | C3 | N | 110.3° | 107.4° |
| C2 | C1 | C3 | H6 | 106.1° | 107.5° |
| C2 | C1 | N | H6 | 150.5° | 145.6° |
| C2 | C1 | N | H5 | 114.6° | 43.8° |
| C1 | C2 | H7 | H8 | 145.0° | 145.8° |
| C1 | C2 | C3 | H9 | 109.8° | 107.5° |
| C1 | C2 | C3 | H10 | 109.8° | 107.5° |
| C3 | C2 | H7 | H8 | 145.1° | 145.6° |
| C2 | C3 | H9 | H10 | 144.1° | 145.7° |
| N1 | C5 | C4 | H1 | 180.0° | 180.0° |
| N1 | C5 | C4 | C | 179.0° | 180.0° |
| N1 | C5 | C4 | C9 | 0.9° | 0.0° |
| C5 | N1 | N2 | C9 | 0.5° | 0.0° |
| C5 | N1 | N2 | C6 | 178.7° | 180.0° |
| C5 | C4 | C | C9 | 179.9° | 180.0° |
| C5 | C4 | C | N | 179.4° | 0.0° |
| C4 | C5 | N1 | N2 | 0.8° | 0.0° |
| C5 | C4 | C9 | N2 | 0.5° | 0.0° |
| C5 | C4 | C9 | N3 | 178.9° | 180.0° |
| C4 | C | N | C1 | 178.0° | 180.0° |
| C | C4 | C9 | N2 | 179.4° | 180.0° |
| C | C4 | C9 | N3 | 1.2° | 0.0° |
| C | C4 | C5 | H1 | 1.0° | 0.0° |
| C4 | C | N | H5 | 2.0° | 0.1° |
| N | C | C4 | C9 | 0.5° | 179.9° |
| C | N | C1 | C3 | 132.1° | 155.0° |
| C | N | C1 | H5 | 180.0° | 179.9° |
| C | N | C1 | H6 | 85.0° | 9.2° |
| N1 | N2 | C9 | C4 | 0.0° | 0.1° |
| N1 | N2 | C9 | C6 | 179.3° | 179.9° |
| N1 | N2 | C9 | N3 | 179.4° | 180.0° |
| N1 | N2 | C6 | C7 | 179.2° | 180.0° |
| N2 | N1 | C5 | H1 | 179.1° | 180.0° |
| N1 | N2 | C6 | H2 | 0.8° | 0.1° |
| C4 | C9 | N2 | N3 | 179.4° | 180.0° |
| C4 | C9 | N2 | C6 | 179.3° | 180.0° |
| C4 | C9 | N3 | C8 | 179.0° | 180.0° |
| C9 | C4 | C5 | H1 | 179.1° | 180.0° |
| C3 | C1 | N | H6 | 142.9° | 145.8° |
| C3 | C1 | N | H5 | 47.9° | 24.9° |
| C1 | C3 | H9 | H10 | 144.1° | 145.6° |
| N | C1 | C2 | H7 | 148.8° | 145.0° |
| N | C1 | C2 | H8 | 7.4° | 0.1° |
| N | C1 | C3 | H9 | 139.9° | 0.1° |
| N | C1 | C3 | H10 | 0.5° | 145.1° |
| C9 | N2 | C6 | C7 | 0.0° | 0.1° |
| N2 | C9 | N3 | C8 | 0.2° | 0.0° |
| C9 | N2 | C6 | H2 | 180.0° | 180.0° |
| C6 | N2 | C9 | N3 | 0.2° | 0.0° |
| N2 | C6 | C7 | H2 | 180.0° | 179.9° |
| N2 | C6 | C7 | C8 | 0.1° | 0.1° |
| N2 | C6 | C7 | H3 | 179.9° | 180.0° |
| C9 | N3 | C8 | C7 | 0.1° | 0.0° |
| C9 | N3 | C8 | H4 | 179.9° | 179.9° |
| C6 | C7 | C8 | N3 | 0.0° | 0.0° |
| C6 | C7 | C8 | H3 | 180.0° | 179.9° |
| C6 | C7 | C8 | H4 | 179.9° | 179.9° |
| N3 | C8 | C7 | H4 | 180.0° | 179.9° |
| N3 | C8 | C7 | H3 | 180.0° | 180.0° |
| C8 | C7 | C6 | H2 | 179.9° | 180.0° |
| H2 | C6 | C7 | H3 | 0.1° | 0.1° |
| H3 | C7 | C8 | H4 | 0.1° | 0.0° |
| H5 | N | C1 | H6 | 95.0° | 170.7° |
| H6 | C1 | C2 | H7 | 2.3° | 0.1° |
| H6 | C1 | C2 | H8 | 143.7° | 145.0° |
| H6 | C1 | C3 | H9 | 3.6° | 145.0° |
| H6 | C1 | C3 | H10 | 144.0° | 0.0° |
| H7 | C2 | C3 | H9 | 0.5° | 145.0° |
| H7 | C2 | C3 | H10 | 140.9° | 0.0° |
| H8 | C2 | C3 | H9 | 140.9° | 0.1° |
| H8 | C2 | C3 | H10 | 0.5° | 144.9° |
