YQI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | N2 | sing | 1.35Å | 1.34Å | Aromatic |
| C7 | C6 | doub | 1.35Å | 1.37Å | Aromatic |
| N2 | N3 | sing | 1.29Å | 1.35Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| O3 | C8 | doub | 1.21Å | 1.25Å | |
| N3 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | C4 | sing | 1.48Å | 1.49Å | |
| C4 | O1 | doub | 1.22Å | 1.23Å | |
| C4 | N1 | sing | 1.35Å | 1.34Å | |
| C8 | O2 | sing | 1.34Å | 1.26Å | |
| C8 | C3 | sing | 1.51Å | 1.54Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| N1 | C3 | sing | 1.47Å | 1.46Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| O2 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C7 | C6 | 107.1° | 107.2° |
| C7 | N2 | N3 | 111.3° | 110.2° |
| N2 | C7 | H2 | 126.4° | 126.4° |
| C7 | N2 | H4 | 124.3° | 124.9° |
| C7 | C6 | C5 | 105.8° | 105.5° |
| C7 | C6 | H1 | 127.1° | 127.3° |
| C6 | C7 | H2 | 126.4° | 126.4° |
| N2 | N3 | C5 | 106.0° | 110.0° |
| N3 | N2 | H4 | 124.4° | 124.9° |
| C6 | C5 | N3 | 109.7° | 107.0° |
| C6 | C5 | C4 | 127.5° | 126.5° |
| C5 | C6 | H1 | 127.1° | 127.3° |
| O3 | C8 | O2 | 125.5° | 120.0° |
| O3 | C8 | C3 | 116.7° | 120.0° |
| N3 | C5 | C4 | 122.8° | 126.5° |
| C5 | C4 | O1 | 120.5° | 120.0° |
| C5 | C4 | N1 | 117.6° | 120.0° |
| O1 | C4 | N1 | 121.8° | 120.0° |
| C4 | N1 | C3 | 121.5° | 120.0° |
| C4 | N1 | H3 | 119.3° | 120.0° |
| O2 | C8 | C3 | 117.8° | 120.0° |
| C8 | O2 | H11 | 109.5° | 117.0° |
| C8 | C3 | N1 | 111.6° | 109.5° |
| C8 | C3 | C2 | 109.9° | 109.5° |
| C8 | C3 | H5 | 107.7° | 109.5° |
| C1 | C2 | C3 | 114.4° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.4° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C1 | C2 | H9 | 108.2° | 109.4° |
| C1 | C2 | H10 | 108.2° | 109.5° |
| N1 | C3 | C2 | 111.0° | 109.5° |
| C3 | N1 | H3 | 119.3° | 120.0° |
| N1 | C3 | H5 | 108.7° | 109.5° |
| C2 | C3 | H5 | 107.7° | 109.5° |
| C3 | C2 | H9 | 108.2° | 109.5° |
| C3 | C2 | H10 | 108.3° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H8 | 109.4° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.4° |
| H9 | C2 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C7 | C6 | H2 | 180.0° | 179.8° |
| C7 | N2 | N3 | H4 | 180.0° | 179.8° |
| N2 | C7 | C6 | C5 | 1.0° | 0.1° |
| C7 | N2 | N3 | C5 | 1.1° | 0.4° |
| N2 | C7 | C6 | H1 | 179.0° | 180.0° |
| C6 | C7 | N2 | N3 | 1.3° | 0.3° |
| C7 | C6 | C5 | H1 | 180.0° | 179.9° |
| C7 | C6 | C5 | N3 | 0.3° | 0.2° |
| C7 | C6 | C5 | C4 | 179.0° | 180.0° |
| C6 | C7 | N2 | H4 | 178.7° | 180.0° |
| N2 | N3 | C5 | C6 | 0.4° | 0.4° |
| N2 | N3 | C5 | C4 | 178.3° | 179.8° |
| N3 | N2 | C7 | H2 | 178.7° | 179.9° |
| C6 | C5 | N3 | C4 | 178.7° | 179.9° |
| C6 | C5 | C4 | O1 | 4.2° | 0.2° |
| C6 | C5 | C4 | N1 | 173.3° | 179.8° |
| C5 | C6 | C7 | H2 | 179.1° | 179.8° |
| O3 | C8 | O2 | C3 | 178.9° | 180.0° |
| O3 | C8 | C3 | N1 | 24.5° | 0.0° |
| O3 | C8 | C3 | C2 | 99.1° | 120.0° |
| O3 | C8 | C3 | H5 | 143.8° | 120.0° |
| O3 | C8 | O2 | H11 | 0.0° | 0.0° |
| N3 | C5 | C4 | O1 | 177.3° | 179.7° |
| N3 | C5 | C4 | N1 | 5.2° | 0.1° |
| N3 | C5 | C6 | H1 | 179.7° | 179.7° |
| C5 | N3 | N2 | H4 | 178.9° | 179.8° |
| C5 | C4 | O1 | N1 | 177.4° | 179.6° |
| C5 | C4 | N1 | C3 | 178.7° | 179.7° |
| C4 | C5 | C6 | H1 | 1.0° | 0.1° |
| C5 | C4 | N1 | H3 | 1.3° | 0.4° |
| O1 | C4 | N1 | C3 | 1.3° | 0.1° |
| O1 | C4 | N1 | H3 | 178.7° | 180.0° |
| C4 | N1 | C3 | C8 | 52.5° | 85.0° |
| C4 | N1 | C3 | H3 | 180.0° | 180.0° |
| C4 | N1 | C3 | C2 | 175.6° | 155.0° |
| C4 | N1 | C3 | H5 | 66.1° | 35.0° |
| O2 | C8 | C3 | N1 | 156.4° | 180.0° |
| O2 | C8 | C3 | C2 | 79.9° | 60.0° |
| O2 | C8 | C3 | H5 | 37.2° | 60.0° |
| C8 | C3 | C2 | C1 | 75.2° | 175.0° |
| C8 | C3 | N1 | C2 | 123.0° | 120.0° |
| C8 | C3 | N1 | H5 | 118.7° | 120.0° |
| C8 | C3 | C2 | H5 | 117.1° | 120.0° |
| C8 | C3 | N1 | H3 | 127.4° | 95.0° |
| C8 | C3 | C2 | H9 | 164.0° | 65.0° |
| C8 | C3 | C2 | H10 | 45.5° | 55.0° |
| C3 | C8 | O2 | H11 | 178.9° | 180.0° |
| C1 | C2 | C3 | N1 | 48.8° | 65.0° |
| C1 | C2 | C3 | H9 | 120.7° | 119.9° |
| C1 | C2 | C3 | H10 | 120.7° | 120.0° |
| C1 | C2 | C3 | H5 | 167.6° | 55.0° |
| C2 | C1 | H6 | H7 | 120.0° | 119.9° |
| C2 | C1 | H6 | H8 | 120.0° | 120.1° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| C1 | C2 | H9 | H10 | 117.7° | 120.0° |
| N1 | C3 | C2 | H5 | 118.9° | 120.0° |
| N1 | C3 | C2 | H9 | 71.9° | 55.0° |
| N1 | C3 | C2 | H10 | 169.5° | 175.0° |
| C2 | C3 | N1 | H3 | 4.4° | 25.0° |
| C3 | C2 | C1 | H6 | 180.0° | 180.0° |
| C3 | C2 | C1 | H7 | 60.0° | 60.0° |
| C3 | C2 | C1 | H8 | 60.0° | 59.9° |
| C3 | C2 | H9 | H10 | 117.8° | 120.0° |
| H1 | C6 | C7 | H2 | 0.9° | 0.3° |
| H2 | C7 | N2 | H4 | 1.3° | 0.2° |
| H3 | N1 | C3 | H5 | 113.9° | 145.0° |
| H5 | C3 | C2 | H9 | 46.9° | 175.0° |
| H5 | C3 | C2 | H10 | 71.7° | 65.0° |
| H6 | C1 | H7 | H8 | 119.9° | 120.1° |
| H6 | C1 | C2 | H9 | 59.3° | 60.0° |
| H6 | C1 | C2 | H10 | 59.2° | 60.0° |
| H7 | C1 | C2 | H9 | 60.7° | 180.0° |
| H7 | C1 | C2 | H10 | 179.3° | 60.0° |
| H8 | C1 | C2 | H9 | 179.3° | 60.1° |
| H8 | C1 | C2 | H10 | 60.7° | 179.9° |
