UVY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C6 | doub | 1.31Å | 1.37Å | Aromatic |
| N1 | N | sing | 1.40Å | 1.33Å | Aromatic |
| C6 | C3 | sing | 1.40Å | 1.43Å | Aromatic |
| C1 | N | sing | 1.47Å | 1.47Å | |
| C1 | C | sing | 1.53Å | 1.49Å | |
| N | C2 | sing | 1.35Å | 1.42Å | Aromatic |
| C3 | C2 | doub | 1.35Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.47Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | O | sing | 1.43Å | 1.39Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| O | H9 | sing | 0.97Å | 0.95Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | N | 105.7° | 108.2° |
| N1 | C6 | C3 | 110.6° | 108.2° |
| N1 | C6 | H5 | 124.7° | 125.9° |
| N1 | N | C1 | 119.2° | 126.0° |
| N1 | N | C2 | 112.9° | 108.0° |
| C6 | C3 | C2 | 105.8° | 107.9° |
| C6 | C3 | C4 | 125.5° | 126.0° |
| C3 | C6 | H5 | 124.7° | 125.9° |
| N | C1 | C | 109.8° | 109.4° |
| C1 | N | C2 | 127.8° | 126.0° |
| N | C1 | H10 | 109.4° | 109.5° |
| N | C1 | H11 | 109.4° | 109.4° |
| C1 | C | H6 | 109.5° | 109.4° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.5° | 109.5° |
| C | C1 | H10 | 109.4° | 109.5° |
| C | C1 | H11 | 109.4° | 109.5° |
| N | C2 | C3 | 105.1° | 107.7° |
| N | C2 | H12 | 127.5° | 126.2° |
| C2 | C3 | C4 | 128.7° | 126.0° |
| C3 | C2 | H12 | 127.4° | 126.1° |
| C3 | C4 | C5 | 111.0° | 109.5° |
| C3 | C4 | H1 | 109.1° | 109.4° |
| C3 | C4 | H2 | 109.1° | 109.5° |
| C4 | C5 | O | 102.9° | 109.5° |
| C5 | C4 | H1 | 109.1° | 109.4° |
| C5 | C4 | H2 | 109.1° | 109.5° |
| C4 | C5 | H3 | 111.1° | 109.5° |
| C4 | C5 | H4 | 111.1° | 109.5° |
| O | C5 | H3 | 111.1° | 109.5° |
| O | C5 | H4 | 111.1° | 109.4° |
| C5 | O | H9 | 109.5° | 114.0° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H3 | C5 | H4 | 109.4° | 109.4° |
| H6 | C | H7 | 109.5° | 109.5° |
| H6 | C | H8 | 109.4° | 109.4° |
| H7 | C | H8 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C6 | C3 | H5 | 180.0° | 179.9° |
| C6 | N1 | N | C1 | 176.4° | 180.0° |
| C6 | N1 | N | C2 | 1.0° | 0.1° |
| N1 | C6 | C3 | C2 | 0.1° | 0.1° |
| N1 | C6 | C3 | C4 | 178.5° | 180.0° |
| N | N1 | C6 | C3 | 0.5° | 0.1° |
| N1 | N | C1 | C2 | 177.0° | 179.9° |
| N1 | N | C1 | C | 179.5° | 55.1° |
| N1 | N | C2 | C3 | 1.1° | 0.0° |
| N | N1 | C6 | H5 | 179.5° | 180.0° |
| N1 | N | C1 | H10 | 59.5° | 64.9° |
| N1 | N | C1 | H11 | 60.4° | 175.1° |
| N1 | N | C2 | H12 | 178.9° | 180.0° |
| C6 | C3 | C2 | N | 0.7° | 0.0° |
| C6 | C3 | C2 | C4 | 178.6° | 179.9° |
| C6 | C3 | C4 | C5 | 174.5° | 89.9° |
| C6 | C3 | C4 | H1 | 54.3° | 30.0° |
| C6 | C3 | C4 | H2 | 65.3° | 150.0° |
| C6 | C3 | C2 | H12 | 179.3° | 180.0° |
| N | C1 | C | H10 | 120.0° | 120.0° |
| N | C1 | C | H11 | 120.0° | 120.0° |
| C1 | N | C2 | C3 | 176.1° | 179.9° |
| N | C1 | C | H6 | 180.0° | 180.0° |
| N | C1 | C | H7 | 60.0° | 60.0° |
| N | C1 | C | H8 | 60.0° | 60.0° |
| N | C1 | H10 | H11 | 119.8° | 120.0° |
| C1 | N | C2 | H12 | 4.0° | 0.1° |
| C | C1 | N | C2 | 3.4° | 125.0° |
| C1 | C | H6 | H7 | 120.0° | 120.0° |
| C1 | C | H6 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C | C1 | H10 | H11 | 119.9° | 120.0° |
| N | C2 | C3 | H12 | 180.0° | 180.0° |
| N | C2 | C3 | C4 | 177.9° | 180.0° |
| C2 | N | C1 | H10 | 123.5° | 115.0° |
| C2 | N | C1 | H11 | 116.6° | 5.1° |
| C2 | C3 | C4 | C5 | 3.8° | 90.0° |
| C2 | C3 | C4 | H1 | 124.0° | 150.1° |
| C2 | C3 | C4 | H2 | 116.5° | 30.1° |
| C2 | C3 | C6 | H5 | 179.9° | 180.0° |
| C3 | C4 | C5 | H1 | 120.2° | 120.0° |
| C3 | C4 | C5 | H2 | 120.2° | 120.0° |
| C3 | C4 | C5 | O | 163.8° | 180.0° |
| C3 | C4 | H1 | H2 | 119.3° | 120.0° |
| C3 | C4 | C5 | H3 | 77.3° | 60.0° |
| C3 | C4 | C5 | H4 | 44.8° | 60.0° |
| C4 | C3 | C6 | H5 | 1.5° | 0.1° |
| C4 | C3 | C2 | H12 | 2.2° | 0.0° |
| C4 | C5 | O | H3 | 118.9° | 120.1° |
| C4 | C5 | O | H4 | 119.0° | 120.0° |
| C5 | C4 | H1 | H2 | 119.3° | 120.0° |
| C4 | C5 | H3 | H4 | 123.1° | 120.0° |
| C4 | C5 | O | H9 | 180.0° | 180.0° |
| O | C5 | C4 | H1 | 43.5° | 60.0° |
| O | C5 | C4 | H2 | 76.0° | 60.0° |
| O | C5 | H3 | H4 | 123.1° | 119.9° |
| H1 | C4 | C5 | H3 | 162.5° | 60.0° |
| H1 | C4 | C5 | H4 | 75.4° | 180.0° |
| H2 | C4 | C5 | H3 | 42.9° | 180.0° |
| H2 | C4 | C5 | H4 | 165.0° | 60.0° |
| H3 | C5 | O | H9 | 61.1° | 60.0° |
| H4 | C5 | O | H9 | 61.0° | 59.9° |
| H6 | C | H7 | H8 | 119.9° | 120.0° |
| H6 | C | C1 | H10 | 60.0° | 60.0° |
| H6 | C | C1 | H11 | 60.0° | 60.0° |
| H7 | C | C1 | H10 | 180.0° | 180.0° |
| H7 | C | C1 | H11 | 60.0° | 59.9° |
| H8 | C | C1 | H10 | 60.0° | 59.9° |
| H8 | C | C1 | H11 | 180.0° | 180.0° |
