YLN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | N2 | sing | 1.40Å | 1.37Å | Aromatic |
| N1 | C3 | sing | 1.35Å | 1.36Å | Aromatic |
| N2 | C1 | doub | 1.31Å | 1.33Å | Aromatic |
| O1 | B1 | sing | 1.37Å | 1.51Å | |
| F1 | C4 | sing | 1.40Å | 1.33Å | |
| F4 | C9 | sing | 1.40Å | 1.33Å | |
| F5 | C9 | sing | 1.40Å | 1.33Å | |
| C3 | B1 | sing | 1.56Å | 1.64Å | |
| C3 | C2 | doub | 1.35Å | 1.42Å | Aromatic |
| C1 | C4 | sing | 1.51Å | 1.49Å | |
| C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C6 | sing | 1.51Å | 1.49Å | |
| C9 | F6 | sing | 1.40Å | 1.33Å | |
| C7 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.35Å | 1.42Å | Aromatic |
| C6 | N4 | doub | 1.31Å | 1.34Å | Aromatic |
| C8 | B1 | sing | 1.56Å | 1.63Å | |
| C8 | N3 | sing | 1.35Å | 1.36Å | Aromatic |
| C4 | F3 | sing | 1.40Å | 1.32Å | |
| C4 | F2 | sing | 1.40Å | 1.33Å | |
| N4 | N3 | sing | 1.40Å | 1.37Å | Aromatic |
| N3 | C10 | sing | 1.47Å | 1.46Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| O1 | H8 | sing | 0.97Å | 0.95Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| B1 | O2 | sing | 1.37Å | 86.60Å | |
| O2 | H11 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | N1 | N2 | 118.1° | 126.1° |
| C5 | N1 | C3 | 130.9° | 126.0° |
| N1 | C5 | H1 | 109.5° | 109.5° |
| N1 | C5 | H2 | 109.5° | 109.4° |
| N1 | C5 | H3 | 109.5° | 109.4° |
| N2 | N1 | C3 | 111.1° | 107.9° |
| N1 | N2 | C1 | 107.0° | 108.2° |
| N1 | C3 | B1 | 126.6° | 126.1° |
| N1 | C3 | C2 | 105.8° | 107.8° |
| N2 | C1 | C4 | 120.4° | 125.9° |
| N2 | C1 | C2 | 110.4° | 108.2° |
| O1 | B1 | C3 | 108.3° | 109.4° |
| O1 | B1 | C8 | 108.4° | 109.5° |
| B1 | O1 | H8 | 109.5° | 114.1° |
| O1 | B1 | O2 | 142.2° | 109.5° |
| F1 | C4 | C1 | 112.5° | 109.4° |
| F1 | C4 | F3 | 107.0° | 109.5° |
| F1 | C4 | F2 | 105.9° | 109.5° |
| F4 | C9 | F5 | 105.7° | 109.5° |
| F4 | C9 | C6 | 112.4° | 109.4° |
| F4 | C9 | F6 | 106.3° | 109.5° |
| F5 | C9 | C6 | 112.9° | 109.5° |
| F5 | C9 | F6 | 106.2° | 109.5° |
| B1 | C3 | C2 | 127.6° | 126.1° |
| C3 | B1 | C8 | 105.8° | 109.4° |
| C3 | B1 | O2 | 91.5° | 109.5° |
| C3 | C2 | C1 | 105.7° | 107.9° |
| C3 | C2 | H9 | 127.2° | 126.0° |
| C4 | C1 | C2 | 129.1° | 125.9° |
| C1 | C4 | F3 | 112.9° | 109.5° |
| C1 | C4 | F2 | 112.4° | 109.5° |
| C1 | C2 | H9 | 127.2° | 126.1° |
| C6 | C9 | F6 | 112.7° | 109.4° |
| C9 | C6 | C7 | 128.9° | 125.9° |
| C9 | C6 | N4 | 120.7° | 125.9° |
| C6 | C7 | C8 | 105.5° | 107.9° |
| C7 | C6 | N4 | 110.4° | 108.2° |
| C6 | C7 | H4 | 127.2° | 126.0° |
| C7 | C8 | B1 | 127.5° | 126.2° |
| C7 | C8 | N3 | 106.2° | 107.7° |
| C8 | C7 | H4 | 127.3° | 126.0° |
| C6 | N4 | N3 | 107.1° | 108.2° |
| B1 | C8 | N3 | 126.3° | 126.1° |
| C8 | B1 | O2 | 33.9° | 109.5° |
| C8 | N3 | N4 | 110.7° | 107.9° |
| C8 | N3 | C10 | 130.4° | 126.1° |
| F3 | C4 | F2 | 105.6° | 109.5° |
| N4 | N3 | C10 | 118.9° | 126.0° |
| N3 | C10 | H5 | 109.5° | 109.4° |
| N3 | C10 | H6 | 109.5° | 109.5° |
| N3 | C10 | H7 | 109.5° | 109.5° |
| H1 | C5 | H2 | 109.5° | 109.5° |
| H1 | C5 | H3 | 109.4° | 109.5° |
| H2 | C5 | H3 | 109.5° | 109.4° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H5 | C10 | H7 | 109.4° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| B1 | O2 | H11 | 90.0° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | N1 | N2 | C3 | 179.7° | 179.7° |
| C5 | N1 | N2 | C1 | 179.6° | 180.0° |
| C5 | N1 | C3 | B1 | 1.2° | 0.0° |
| C5 | N1 | C3 | C2 | 179.7° | 180.0° |
| N1 | C5 | H1 | H2 | 120.0° | 120.0° |
| N1 | C5 | H1 | H3 | 120.0° | 120.0° |
| N1 | C5 | H2 | H3 | 120.0° | 119.9° |
| N2 | N1 | C3 | B1 | 179.2° | 179.7° |
| N2 | N1 | C3 | C2 | 0.7° | 0.3° |
| N1 | N2 | C1 | C4 | 180.0° | 180.0° |
| N1 | N2 | C1 | C2 | 0.4° | 0.1° |
| N2 | N1 | C5 | H1 | 0.0° | 93.7° |
| N2 | N1 | C5 | H2 | 120.0° | 146.3° |
| N2 | N1 | C5 | H3 | 120.0° | 26.4° |
| C3 | N1 | N2 | C1 | 0.7° | 0.2° |
| N1 | C3 | B1 | O1 | 32.7° | 156.7° |
| N1 | C3 | B1 | C2 | 178.1° | 180.0° |
| N1 | C3 | C2 | C1 | 0.5° | 0.2° |
| N1 | C3 | B1 | C8 | 83.4° | 83.3° |
| C3 | N1 | C5 | H1 | 179.6° | 86.6° |
| C3 | N1 | C5 | H2 | 59.6° | 33.4° |
| C3 | N1 | C5 | H3 | 60.4° | 153.3° |
| N1 | C3 | C2 | H9 | 179.5° | 180.0° |
| N1 | C3 | B1 | O2 | 114.6° | 36.6° |
| N2 | C1 | C4 | F1 | 20.6° | 125.0° |
| N2 | C1 | C2 | C3 | 0.1° | 0.0° |
| N2 | C1 | C4 | C2 | 179.6° | 179.9° |
| N2 | C1 | C4 | F3 | 100.7° | 5.0° |
| N2 | C1 | C4 | F2 | 140.0° | 115.0° |
| N2 | C1 | C2 | H9 | 179.9° | 179.9° |
| O1 | B1 | C3 | C8 | 116.1° | 120.0° |
| O1 | B1 | C3 | O2 | 147.3° | 120.1° |
| O1 | B1 | C3 | C2 | 149.2° | 23.3° |
| O1 | B1 | C8 | C7 | 124.5° | 120.3° |
| O1 | B1 | C8 | O2 | 175.9° | 120.1° |
| O1 | B1 | C8 | N3 | 54.8° | 59.6° |
| O1 | B1 | O2 | H11 | 90.0° | 176.2° |
| F1 | C4 | C1 | F3 | 121.2° | 120.0° |
| F1 | C4 | C1 | F2 | 119.5° | 120.0° |
| F1 | C4 | C1 | C2 | 159.9° | 54.8° |
| F1 | C4 | F3 | F2 | 112.5° | 120.0° |
| F4 | C9 | F5 | C6 | 123.2° | 120.0° |
| F4 | C9 | F5 | F6 | 112.7° | 120.1° |
| F4 | C9 | C6 | F6 | 120.1° | 120.0° |
| F4 | C9 | C6 | C7 | 25.2° | 55.2° |
| F4 | C9 | C6 | N4 | 154.4° | 125.1° |
| F5 | C9 | C6 | F6 | 120.4° | 120.0° |
| F5 | C9 | C6 | C7 | 144.6° | 64.7° |
| F5 | C9 | C6 | N4 | 34.9° | 115.0° |
| B1 | C3 | C2 | C1 | 178.9° | 179.8° |
| C3 | B1 | C8 | C7 | 8.5° | 119.7° |
| C3 | B1 | C8 | O2 | 68.1° | 119.9° |
| C3 | B1 | C8 | N3 | 170.7° | 60.3° |
| C3 | B1 | O1 | H8 | 180.0° | 65.2° |
| B1 | C3 | C2 | H9 | 1.0° | 0.0° |
| C3 | B1 | O2 | H11 | 90.0° | 63.8° |
| C3 | C2 | C1 | C4 | 179.5° | 179.9° |
| C3 | C2 | C1 | H9 | 180.0° | 179.9° |
| C2 | C3 | B1 | C8 | 94.8° | 96.6° |
| C2 | C3 | B1 | O2 | 63.6° | 143.4° |
| C1 | C4 | F3 | F2 | 123.1° | 120.0° |
| C4 | C1 | C2 | H9 | 0.5° | 0.0° |
| C2 | C1 | C4 | F3 | 78.9° | 174.8° |
| C2 | C1 | C4 | F2 | 40.4° | 65.2° |
| C9 | C6 | C7 | N4 | 179.6° | 179.7° |
| C9 | C6 | C7 | C8 | 179.9° | 179.7° |
| C9 | C6 | N4 | N3 | 179.8° | 179.7° |
| C9 | C6 | C7 | H4 | 0.1° | 0.2° |
| F6 | C9 | C6 | C7 | 94.9° | 175.3° |
| F6 | C9 | C6 | N4 | 85.5° | 5.0° |
| C6 | C7 | C8 | H4 | 180.0° | 179.9° |
| C6 | C7 | C8 | B1 | 179.7° | 179.9° |
| C6 | C7 | C8 | N3 | 0.3° | 0.0° |
| C7 | C6 | N4 | N3 | 0.1° | 0.0° |
| C8 | C7 | C6 | N4 | 0.3° | 0.0° |
| C7 | C8 | B1 | N3 | 179.3° | 179.9° |
| C7 | C8 | N3 | N4 | 0.3° | 0.0° |
| C7 | C8 | N3 | C10 | 179.9° | 179.9° |
| C7 | C8 | B1 | O2 | 59.6° | 0.2° |
| C6 | N4 | N3 | C8 | 0.1° | 0.0° |
| C6 | N4 | N3 | C10 | 179.8° | 179.9° |
| N4 | C6 | C7 | H4 | 179.7° | 179.9° |
| B1 | C8 | N3 | N4 | 179.7° | 179.9° |
| B1 | C8 | N3 | C10 | 0.7° | 0.1° |
| B1 | C8 | C7 | H4 | 0.3° | 0.0° |
| C8 | B1 | O1 | H8 | 65.6° | 54.8° |
| C8 | B1 | O2 | H11 | 90.0° | 56.1° |
| C8 | N3 | N4 | C10 | 179.7° | 180.0° |
| N3 | C8 | C7 | H4 | 179.7° | 180.0° |
| C8 | N3 | C10 | H5 | 179.6° | 93.9° |
| C8 | N3 | C10 | H6 | 60.4° | 146.1° |
| C8 | N3 | C10 | H7 | 59.6° | 26.1° |
| N3 | C8 | B1 | O2 | 121.2° | 179.7° |
| N4 | N3 | C10 | H5 | 0.0° | 86.1° |
| N4 | N3 | C10 | H6 | 120.0° | 33.9° |
| N4 | N3 | C10 | H7 | 120.0° | 153.9° |
| N3 | C10 | H5 | H6 | 120.0° | 120.0° |
| N3 | C10 | H5 | H7 | 120.0° | 120.0° |
| N3 | C10 | H6 | H7 | 120.0° | 120.0° |
| H1 | C5 | H2 | H3 | 120.0° | 120.0° |
| H5 | C10 | H6 | H7 | 120.0° | 120.1° |
| H8 | O1 | B1 | O2 | 61.9° | 174.8° |
