UCQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | N1 | doub | 1.31Å | 1.31Å | Aromatic |
| C6 | N2 | sing | 1.35Å | 1.35Å | Aromatic |
| N1 | C5 | sing | 1.34Å | 1.38Å | Aromatic |
| O | C8 | doub | 1.21Å | 1.21Å | |
| N2 | C7 | sing | 1.47Å | 1.46Å | |
| N2 | C4 | sing | 1.37Å | 1.43Å | Aromatic |
| C5 | C4 | doub | 1.35Å | 1.37Å | Aromatic |
| C8 | O1 | sing | 1.34Å | 1.31Å | |
| C8 | C2 | sing | 1.51Å | 1.52Å | |
| C4 | C3 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | N | sing | 1.47Å | 1.48Å | |
| C1 | N | sing | 1.47Å | 1.45Å | |
| N | C | sing | 1.47Å | 1.46Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| O1 | H4 | sing | 0.97Å | 0.95Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C6 | N2 | 112.7° | 108.7° |
| C6 | N1 | C5 | 105.1° | 109.2° |
| N1 | C6 | H9 | 123.6° | 125.7° |
| C6 | N2 | C7 | 126.3° | 126.4° |
| C6 | N2 | C4 | 106.7° | 107.2° |
| N2 | C6 | H9 | 123.6° | 125.6° |
| N1 | C5 | C4 | 111.9° | 108.1° |
| N1 | C5 | H8 | 124.1° | 125.9° |
| O | C8 | O1 | 124.2° | 120.0° |
| O | C8 | C2 | 122.1° | 120.0° |
| C7 | N2 | C4 | 127.0° | 126.4° |
| N2 | C7 | H14 | 109.5° | 109.4° |
| N2 | C7 | H15 | 109.5° | 109.5° |
| N2 | C7 | H16 | 109.4° | 109.5° |
| N2 | C4 | C5 | 103.6° | 106.8° |
| N2 | C4 | C3 | 125.3° | 126.6° |
| C5 | C4 | C3 | 131.1° | 126.6° |
| C4 | C5 | H8 | 124.0° | 126.0° |
| O1 | C8 | C2 | 113.7° | 120.0° |
| C8 | O1 | H4 | 109.5° | 116.9° |
| C8 | C2 | C3 | 110.4° | 109.5° |
| C8 | C2 | N | 111.0° | 109.5° |
| C8 | C2 | H5 | 107.0° | 109.5° |
| C4 | C3 | C2 | 113.0° | 109.5° |
| C4 | C3 | H6 | 108.6° | 109.5° |
| C4 | C3 | H7 | 108.6° | 109.5° |
| C3 | C2 | N | 113.8° | 109.5° |
| C3 | C2 | H5 | 106.8° | 109.5° |
| C2 | C3 | H6 | 108.6° | 109.5° |
| C2 | C3 | H7 | 108.6° | 109.4° |
| C2 | N | C1 | 108.7° | 111.0° |
| C2 | N | C | 114.7° | 111.0° |
| N | C2 | H5 | 107.5° | 109.4° |
| C1 | N | C | 110.0° | 111.0° |
| N | C1 | H1 | 109.5° | 109.5° |
| N | C1 | H2 | 109.5° | 109.5° |
| N | C1 | H3 | 109.5° | 109.5° |
| N | C | H11 | 109.5° | 109.5° |
| N | C | H12 | 109.5° | 109.5° |
| N | C | H13 | 109.4° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H11 | C | H12 | 109.5° | 109.5° |
| H11 | C | H13 | 109.5° | 109.4° |
| H12 | C | H13 | 109.5° | 109.5° |
| H14 | C7 | H15 | 109.5° | 109.5° |
| H14 | C7 | H16 | 109.5° | 109.5° |
| H15 | C7 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C6 | N2 | H9 | 180.0° | 179.7° |
| N1 | C6 | N2 | C7 | 178.4° | 180.0° |
| N1 | C6 | N2 | C4 | 0.3° | 0.4° |
| C6 | N1 | C5 | C4 | 0.0° | 0.0° |
| C6 | N1 | C5 | H8 | 180.0° | 179.9° |
| N2 | C6 | N1 | C5 | 0.2° | 0.3° |
| C6 | N2 | C7 | C4 | 178.5° | 179.5° |
| C6 | N2 | C4 | C5 | 0.3° | 0.4° |
| C6 | N2 | C4 | C3 | 179.2° | 179.9° |
| C6 | N2 | C7 | H14 | 180.0° | 90.0° |
| C6 | N2 | C7 | H15 | 60.0° | 149.9° |
| C6 | N2 | C7 | H16 | 60.0° | 29.9° |
| N1 | C5 | C4 | N2 | 0.2° | 0.2° |
| N1 | C5 | C4 | H8 | 180.0° | 180.0° |
| N1 | C5 | C4 | C3 | 179.0° | 180.0° |
| C5 | N1 | C6 | H9 | 179.8° | 180.0° |
| O | C8 | O1 | C2 | 179.7° | 179.9° |
| O | C8 | C2 | C3 | 93.1° | 104.8° |
| O | C8 | C2 | N | 139.9° | 15.2° |
| O | C8 | O1 | H4 | 0.0° | 0.1° |
| O | C8 | C2 | H5 | 22.8° | 135.1° |
| C7 | N2 | C4 | C5 | 178.4° | 180.0° |
| C7 | N2 | C4 | C3 | 0.5° | 0.3° |
| C7 | N2 | C6 | H9 | 1.6° | 0.3° |
| N2 | C7 | H14 | H15 | 120.0° | 120.0° |
| N2 | C7 | H14 | H16 | 120.0° | 120.0° |
| N2 | C7 | H15 | H16 | 120.0° | 120.0° |
| N2 | C4 | C5 | C3 | 178.9° | 179.7° |
| N2 | C4 | C3 | C2 | 71.3° | 95.3° |
| N2 | C4 | C3 | H6 | 168.2° | 144.7° |
| N2 | C4 | C3 | H7 | 49.2° | 24.7° |
| N2 | C4 | C5 | H8 | 179.8° | 179.8° |
| C4 | N2 | C6 | H9 | 179.7° | 179.9° |
| C4 | N2 | C7 | H14 | 1.5° | 90.5° |
| C4 | N2 | C7 | H15 | 121.6° | 29.5° |
| C4 | N2 | C7 | H16 | 118.4° | 149.6° |
| C5 | C4 | C3 | C2 | 107.4° | 85.0° |
| C5 | C4 | C3 | H6 | 13.1° | 35.0° |
| C5 | C4 | C3 | H7 | 132.1° | 155.0° |
| O1 | C8 | C2 | C3 | 86.7° | 75.3° |
| O1 | C8 | C2 | N | 40.4° | 164.7° |
| O1 | C8 | C2 | H5 | 157.5° | 44.8° |
| C8 | C2 | C3 | C4 | 56.9° | 175.0° |
| C8 | C2 | C3 | N | 125.5° | 120.0° |
| C8 | C2 | C3 | H5 | 116.0° | 120.1° |
| C8 | C2 | N | H5 | 116.7° | 120.0° |
| C8 | C2 | N | C1 | 62.3° | 63.6° |
| C8 | C2 | N | C | 174.0° | 60.4° |
| C2 | C8 | O1 | H4 | 179.7° | 180.0° |
| C8 | C2 | C3 | H6 | 63.6° | 65.0° |
| C8 | C2 | C3 | H7 | 177.4° | 55.0° |
| C4 | C3 | C2 | H6 | 120.5° | 120.0° |
| C4 | C3 | C2 | H7 | 120.5° | 120.0° |
| C4 | C3 | C2 | N | 177.6° | 65.0° |
| C4 | C3 | C2 | H5 | 59.1° | 55.0° |
| C4 | C3 | H6 | H7 | 118.4° | 120.0° |
| C3 | C4 | C5 | H8 | 1.0° | 0.0° |
| C3 | C2 | N | H5 | 118.1° | 120.0° |
| C3 | C2 | N | C1 | 172.5° | 56.5° |
| C3 | C2 | N | C | 48.8° | 179.6° |
| C2 | C3 | H6 | H7 | 118.4° | 120.0° |
| C2 | N | C1 | C | 126.4° | 123.9° |
| C2 | N | C1 | H1 | 180.0° | 53.1° |
| C2 | N | C1 | H2 | 60.0° | 173.1° |
| C2 | N | C1 | H3 | 60.0° | 66.8° |
| N | C2 | C3 | H6 | 61.9° | 55.0° |
| N | C2 | C3 | H7 | 57.1° | 175.0° |
| C2 | N | C | H11 | 180.0° | 176.1° |
| C2 | N | C | H12 | 60.0° | 56.1° |
| C2 | N | C | H13 | 60.0° | 63.9° |
| N | C1 | H1 | H2 | 120.0° | 120.0° |
| N | C1 | H1 | H3 | 120.0° | 120.0° |
| N | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | N | C2 | H5 | 54.4° | 176.5° |
| C1 | N | C | H11 | 57.0° | 60.0° |
| C1 | N | C | H12 | 177.0° | 180.0° |
| C1 | N | C | H13 | 63.0° | 60.0° |
| C | N | C1 | H1 | 53.6° | 177.1° |
| C | N | C1 | H2 | 66.4° | 62.9° |
| C | N | C1 | H3 | 173.6° | 57.1° |
| C | N | C2 | H5 | 69.2° | 59.6° |
| N | C | H11 | H12 | 120.0° | 120.0° |
| N | C | H11 | H13 | 120.0° | 120.0° |
| N | C | H12 | H13 | 120.0° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H5 | C2 | C3 | H6 | 179.6° | 175.0° |
| H5 | C2 | C3 | H7 | 61.4° | 65.0° |
| H11 | C | H12 | H13 | 120.0° | 120.0° |
| H14 | C7 | H15 | H16 | 120.0° | 120.1° |
