YLZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | N1 | sing | 1.46Å | 1.46Å | |
| N2 | N1 | sing | 1.28Å | 1.37Å | Aromatic |
| N2 | C1 | doub | 1.31Å | 1.33Å | Aromatic |
| F1 | C4 | sing | 1.40Å | 1.33Å | |
| N1 | C3 | sing | 1.36Å | 1.39Å | Aromatic |
| F2 | C4 | sing | 1.40Å | 1.33Å | |
| C4 | C1 | sing | 1.51Å | 1.49Å | |
| C4 | F3 | sing | 1.40Å | 1.32Å | |
| C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| O2 | C8 | sing | 1.43Å | 1.42Å | |
| C8 | C7 | sing | 1.53Å | 1.51Å | |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | B1 | sing | 1.57Å | 1.55Å | |
| O1 | B1 | sing | 1.42Å | 1.37Å | |
| O1 | C6 | sing | 1.43Å | 1.39Å | |
| B1 | O4 | sing | 1.42Å | 1.35Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| O2 | H10 | sing | 0.97Å | 0.95Å | |
| C7 | O3 | sing | 1.43Å | 81.40Å | |
| O3 | H11 | sing | 0.97Å | 0.00Å | |
| O4 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | N1 | N2 | 119.5° | 125.2° |
| C5 | N1 | C3 | 128.8° | 125.2° |
| N1 | C5 | H2 | 109.5° | 109.5° |
| N1 | C5 | H3 | 109.5° | 109.4° |
| N1 | C5 | H4 | 109.5° | 109.5° |
| N1 | N2 | C1 | 104.7° | 110.9° |
| N2 | N1 | C3 | 111.7° | 109.6° |
| N2 | C1 | C4 | 119.1° | 126.1° |
| N2 | C1 | C2 | 112.1° | 107.8° |
| F1 | C4 | F2 | 106.4° | 109.5° |
| F1 | C4 | C1 | 112.1° | 109.5° |
| F1 | C4 | F3 | 106.6° | 109.4° |
| N1 | C3 | C2 | 105.5° | 106.3° |
| N1 | C3 | B1 | 127.6° | 126.9° |
| F2 | C4 | C1 | 112.3° | 109.5° |
| F2 | C4 | F3 | 106.7° | 109.4° |
| C1 | C4 | F3 | 112.2° | 109.5° |
| C4 | C1 | C2 | 128.8° | 126.1° |
| C1 | C2 | C3 | 106.0° | 105.4° |
| C1 | C2 | H1 | 127.0° | 127.3° |
| O2 | C8 | C7 | 111.1° | 109.5° |
| O2 | C8 | H8 | 109.1° | 109.4° |
| O2 | C8 | H9 | 109.1° | 109.5° |
| C8 | O2 | H10 | 109.5° | 114.0° |
| C8 | C7 | C6 | 112.5° | 109.5° |
| C8 | C7 | H7 | 111.3° | 109.5° |
| C7 | C8 | H8 | 109.1° | 109.5° |
| C7 | C8 | H9 | 109.1° | 109.5° |
| C8 | C7 | O3 | 83.7° | 109.5° |
| C2 | C3 | B1 | 126.9° | 126.9° |
| C3 | C2 | H1 | 127.0° | 127.3° |
| C3 | B1 | O1 | 120.7° | 120.0° |
| C3 | B1 | O4 | 120.6° | 120.0° |
| B1 | O1 | C6 | 121.4° | 114.0° |
| O1 | B1 | O4 | 118.7° | 120.0° |
| O1 | C6 | C7 | 109.4° | 109.5° |
| O1 | C6 | H5 | 109.5° | 109.5° |
| O1 | C6 | H6 | 109.5° | 109.5° |
| B1 | O4 | H12 | 109.5° | 114.0° |
| C7 | C6 | H5 | 109.5° | 109.5° |
| C7 | C6 | H6 | 109.5° | 109.5° |
| C6 | C7 | H7 | 111.4° | 109.5° |
| C6 | C7 | O3 | 143.6° | 109.5° |
| H2 | C5 | H3 | 109.4° | 109.4° |
| H2 | C5 | H4 | 109.5° | 109.5° |
| H3 | C5 | H4 | 109.4° | 109.4° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H7 | C7 | O3 | 90.4° | 109.4° |
| H8 | C8 | H9 | 109.4° | 109.5° |
| C7 | O3 | H11 | 90.0° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | N1 | N2 | C3 | 179.8° | 179.8° |
| C5 | N1 | N2 | C1 | 179.8° | 179.8° |
| C5 | N1 | C3 | C2 | 179.8° | 180.0° |
| C5 | N1 | C3 | B1 | 0.0° | 0.1° |
| N1 | C5 | H2 | H3 | 120.0° | 120.0° |
| N1 | C5 | H2 | H4 | 120.0° | 120.1° |
| N1 | C5 | H3 | H4 | 120.0° | 120.0° |
| N1 | N2 | C1 | C4 | 179.3° | 179.8° |
| N1 | N2 | C1 | C2 | 0.0° | 0.4° |
| N2 | N1 | C3 | C2 | 0.0° | 0.2° |
| N2 | N1 | C3 | B1 | 179.7° | 179.7° |
| N2 | N1 | C5 | H2 | 0.0° | 90.2° |
| N2 | N1 | C5 | H3 | 120.0° | 29.7° |
| N2 | N1 | C5 | H4 | 120.0° | 149.7° |
| N2 | C1 | C4 | F1 | 70.3° | 30.3° |
| C1 | N2 | N1 | C3 | 0.0° | 0.4° |
| N2 | C1 | C4 | F2 | 49.6° | 150.3° |
| N2 | C1 | C4 | C2 | 179.2° | 179.7° |
| N2 | C1 | C4 | F3 | 169.8° | 89.7° |
| N2 | C1 | C2 | C3 | 0.0° | 0.3° |
| N2 | C1 | C2 | H1 | 180.0° | 179.7° |
| F1 | C4 | F2 | C1 | 123.1° | 120.1° |
| F1 | C4 | F2 | F3 | 113.6° | 119.9° |
| F1 | C4 | C1 | F3 | 120.0° | 120.0° |
| F1 | C4 | C1 | C2 | 109.0° | 150.0° |
| N1 | C3 | C2 | C1 | 0.0° | 0.0° |
| N1 | C3 | C2 | B1 | 179.7° | 179.9° |
| N1 | C3 | B1 | O1 | 14.3° | 179.7° |
| N1 | C3 | B1 | O4 | 165.8° | 0.0° |
| N1 | C3 | C2 | H1 | 180.0° | 180.0° |
| C3 | N1 | C5 | H2 | 179.7° | 90.0° |
| C3 | N1 | C5 | H3 | 59.7° | 150.0° |
| C3 | N1 | C5 | H4 | 60.2° | 30.1° |
| F2 | C4 | C1 | F3 | 120.2° | 120.0° |
| F2 | C4 | C1 | C2 | 131.2° | 30.0° |
| C4 | C1 | C2 | C3 | 179.3° | 180.0° |
| C4 | C1 | C2 | H1 | 0.7° | 0.0° |
| F3 | C4 | C1 | C2 | 11.0° | 90.0° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | B1 | 179.7° | 180.0° |
| O2 | C8 | C7 | H8 | 120.3° | 120.0° |
| O2 | C8 | C7 | H9 | 120.2° | 120.0° |
| O2 | C8 | C7 | C6 | 115.2° | 175.0° |
| O2 | C8 | C7 | H7 | 10.6° | 55.0° |
| O2 | C8 | H8 | H9 | 119.2° | 120.0° |
| O2 | C8 | C7 | O3 | 98.6° | 65.0° |
| C8 | C7 | C6 | O1 | 52.0° | 175.0° |
| C8 | C7 | C6 | H7 | 125.8° | 120.0° |
| C8 | C7 | C6 | O3 | 111.3° | 120.0° |
| C8 | C7 | C6 | H5 | 172.0° | 65.0° |
| C8 | C7 | C6 | H6 | 68.0° | 55.0° |
| C8 | C7 | H7 | O3 | 83.4° | 120.0° |
| C7 | C8 | H8 | H9 | 119.3° | 120.0° |
| C7 | C8 | O2 | H10 | 180.0° | 180.0° |
| C8 | C7 | O3 | H11 | 90.0° | 59.9° |
| C2 | C3 | B1 | O1 | 165.4° | 0.4° |
| C2 | C3 | B1 | O4 | 14.5° | 180.0° |
| C3 | B1 | O1 | O4 | 179.9° | 179.7° |
| C3 | B1 | O1 | C6 | 176.8° | 179.7° |
| B1 | C3 | C2 | H1 | 0.3° | 0.0° |
| C3 | B1 | O4 | H12 | 180.0° | 180.0° |
| B1 | O1 | C6 | C7 | 89.0° | 180.0° |
| B1 | O1 | C6 | H5 | 31.0° | 59.9° |
| B1 | O1 | C6 | H6 | 151.1° | 60.0° |
| O1 | B1 | O4 | H12 | 0.1° | 0.3° |
| C6 | O1 | B1 | O4 | 3.3° | 0.1° |
| O1 | C6 | C7 | H5 | 120.0° | 120.0° |
| O1 | C6 | C7 | H6 | 120.0° | 120.0° |
| O1 | C6 | H5 | H6 | 120.1° | 120.0° |
| O1 | C6 | C7 | H7 | 177.8° | 55.0° |
| O1 | C6 | C7 | O3 | 59.3° | 65.0° |
| C7 | C6 | H5 | H6 | 120.0° | 120.0° |
| C6 | C7 | H7 | O3 | 150.2° | 120.0° |
| C6 | C7 | C8 | H8 | 124.5° | 55.1° |
| C6 | C7 | C8 | H9 | 5.0° | 65.0° |
| C6 | C7 | O3 | H11 | 90.0° | 60.0° |
| H2 | C5 | H3 | H4 | 120.0° | 120.0° |
| H5 | C6 | C7 | H7 | 62.2° | 175.0° |
| H5 | C6 | C7 | O3 | 60.7° | 55.0° |
| H6 | C6 | C7 | H7 | 57.8° | 65.0° |
| H6 | C6 | C7 | O3 | 179.3° | 175.0° |
| H7 | C7 | C8 | H8 | 109.6° | 65.0° |
| H7 | C7 | C8 | H9 | 130.9° | 175.0° |
| H7 | C7 | O3 | H11 | 90.0° | 180.0° |
| H8 | C8 | O2 | H10 | 59.7° | 60.0° |
| H8 | C8 | C7 | O3 | 21.7° | 175.0° |
| H9 | C8 | O2 | H10 | 59.8° | 60.0° |
| H9 | C8 | C7 | O3 | 141.2° | 55.0° |
