A1LYF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C6 | sing | 1.46Å | 1.46Å | |
| N5 | C4 | sing | 1.34Å | 1.34Å | |
| C6 | C7 | sing | 1.50Å | 1.52Å | |
| C6 | C15 | sing | 1.53Å | 1.54Å | |
| O10 | C7 | doub | 1.21Å | 1.22Å | |
| C16 | C15 | sing | 1.53Å | 1.51Å | |
| C7 | N8 | sing | 1.34Å | 1.35Å | |
| C15 | C17 | sing | 1.53Å | 1.52Å | |
| C4 | O9 | doub | 1.22Å | 1.22Å | |
| C4 | C3 | sing | 1.47Å | 1.45Å | |
| N8 | C3 | sing | 1.40Å | 1.38Å | |
| C3 | C2 | doub | 1.35Å | 1.36Å | |
| C2 | C1 | sing | 1.47Å | 1.42Å | |
| N14 | C1 | sing | 1.36Å | 1.39Å | Aromatic |
| N14 | C13 | doub | 1.30Å | 1.32Å | Aromatic |
| C1 | C11 | doub | 1.37Å | 1.37Å | Aromatic |
| C13 | N12 | sing | 1.36Å | 1.33Å | Aromatic |
| C11 | N12 | sing | 1.36Å | 1.36Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| N5 | H4 | sing | 0.97Å | 1.00Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| N8 | H6 | sing | 0.97Å | 1.00Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| N12 | H8 | sing | 0.97Å | 1.00Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N5 | C4 | 125.4° | 122.6° |
| N5 | C6 | C7 | 107.9° | 112.5° |
| N5 | C6 | C15 | 111.2° | 108.9° |
| C6 | N5 | H4 | 117.3° | 118.7° |
| N5 | C6 | H5 | 107.5° | 108.9° |
| N5 | C4 | O9 | 122.8° | 120.2° |
| N5 | C4 | C3 | 114.7° | 119.6° |
| C4 | N5 | H4 | 117.3° | 118.7° |
| C7 | C6 | C15 | 116.4° | 108.9° |
| C6 | C7 | O10 | 121.9° | 118.7° |
| C6 | C7 | N8 | 116.8° | 122.7° |
| C7 | C6 | H5 | 106.8° | 108.9° |
| C6 | C15 | C16 | 111.4° | 109.4° |
| C6 | C15 | C17 | 114.4° | 109.4° |
| C15 | C6 | H5 | 106.6° | 108.7° |
| C6 | C15 | H11 | 106.3° | 109.4° |
| O10 | C7 | N8 | 121.1° | 118.7° |
| C16 | C15 | C17 | 111.1° | 109.5° |
| C16 | C15 | H11 | 106.6° | 109.5° |
| C15 | C16 | H12 | 109.5° | 109.4° |
| C15 | C16 | H13 | 109.5° | 109.5° |
| C15 | C16 | H14 | 109.5° | 109.5° |
| C7 | N8 | C3 | 124.8° | 120.0° |
| C7 | N8 | H6 | 117.6° | 120.1° |
| C17 | C15 | H11 | 106.5° | 109.5° |
| C15 | C17 | H15 | 109.5° | 109.5° |
| C15 | C17 | H16 | 109.5° | 109.5° |
| C15 | C17 | H17 | 109.5° | 109.5° |
| O9 | C4 | C3 | 122.5° | 120.2° |
| C4 | C3 | N8 | 116.8° | 118.2° |
| C4 | C3 | C2 | 119.8° | 120.9° |
| N8 | C3 | C2 | 123.3° | 120.9° |
| C3 | N8 | H6 | 117.6° | 119.9° |
| C3 | C2 | C1 | 127.6° | 120.0° |
| C3 | C2 | H1 | 116.2° | 120.0° |
| C2 | C1 | N14 | 120.9° | 126.2° |
| C2 | C1 | C11 | 130.0° | 126.2° |
| C1 | C2 | H1 | 116.2° | 120.0° |
| C1 | N14 | C13 | 104.9° | 109.1° |
| N14 | C1 | C11 | 109.0° | 107.5° |
| N14 | C13 | N12 | 112.4° | 109.0° |
| N14 | C13 | H9 | 123.8° | 125.5° |
| C1 | C11 | N12 | 106.2° | 106.7° |
| C1 | C11 | H7 | 126.9° | 126.7° |
| C13 | N12 | C11 | 107.5° | 107.6° |
| C13 | N12 | H8 | 126.3° | 126.2° |
| N12 | C13 | H9 | 123.8° | 125.5° |
| N12 | C11 | H7 | 126.9° | 126.6° |
| C11 | N12 | H8 | 126.3° | 126.2° |
| H12 | C16 | H13 | 109.5° | 109.5° |
| H12 | C16 | H14 | 109.5° | 109.4° |
| H13 | C16 | H14 | 109.4° | 109.5° |
| H15 | C17 | H16 | 109.4° | 109.4° |
| H15 | C17 | H17 | 109.5° | 109.5° |
| H16 | C17 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N5 | C4 | H4 | 180.0° | 180.0° |
| N5 | C6 | C7 | C15 | 125.8° | 120.8° |
| N5 | C6 | C7 | H5 | 115.3° | 120.8° |
| N5 | C6 | C15 | H5 | 116.9° | 118.5° |
| N5 | C6 | C7 | O10 | 151.2° | 161.7° |
| N5 | C6 | C15 | C16 | 132.7° | 65.0° |
| N5 | C6 | C7 | N8 | 25.1° | 18.6° |
| N5 | C6 | C15 | C17 | 100.4° | 175.0° |
| C6 | N5 | C4 | O9 | 156.7° | 177.9° |
| C6 | N5 | C4 | C3 | 23.2° | 2.2° |
| N5 | C6 | C15 | H11 | 16.9° | 55.0° |
| C4 | N5 | C6 | C7 | 41.0° | 18.0° |
| C4 | N5 | C6 | C15 | 87.7° | 102.7° |
| N5 | C4 | O9 | C3 | 179.9° | 179.9° |
| N5 | C4 | C3 | N8 | 11.3° | 15.3° |
| N5 | C4 | C3 | C2 | 165.3° | 164.4° |
| C4 | N5 | C6 | H5 | 155.9° | 138.8° |
| C7 | C6 | C15 | H5 | 119.0° | 118.5° |
| C6 | C7 | O10 | N8 | 176.1° | 179.7° |
| C7 | C6 | C15 | C16 | 103.3° | 58.0° |
| C7 | C6 | C15 | C17 | 23.7° | 62.0° |
| C6 | C7 | N8 | C3 | 4.5° | 2.6° |
| C7 | C6 | N5 | H4 | 139.0° | 161.9° |
| C6 | C7 | N8 | H6 | 175.5° | 177.9° |
| C7 | C6 | C15 | H11 | 141.0° | 178.0° |
| C15 | C6 | C7 | O10 | 83.1° | 77.6° |
| C6 | C15 | C16 | C17 | 128.8° | 119.9° |
| C6 | C15 | C16 | H11 | 115.6° | 120.0° |
| C15 | C6 | C7 | N8 | 100.7° | 102.1° |
| C6 | C15 | C17 | H11 | 117.1° | 120.0° |
| C15 | C6 | N5 | H4 | 92.2° | 77.3° |
| C6 | C15 | C16 | H12 | 180.0° | 180.0° |
| C6 | C15 | C16 | H13 | 60.0° | 60.0° |
| C6 | C15 | C16 | H14 | 60.0° | 60.0° |
| C6 | C15 | C17 | H15 | 180.0° | 60.1° |
| C6 | C15 | C17 | H16 | 60.0° | 180.0° |
| C6 | C15 | C17 | H17 | 60.0° | 60.0° |
| O10 | C7 | N8 | C3 | 179.1° | 177.7° |
| O10 | C7 | C6 | H5 | 35.8° | 40.8° |
| O10 | C7 | N8 | H6 | 0.8° | 1.8° |
| C16 | C15 | C17 | H11 | 115.7° | 120.1° |
| C16 | C15 | C6 | H5 | 15.8° | 176.5° |
| C15 | C16 | H12 | H13 | 120.0° | 120.0° |
| C15 | C16 | H12 | H14 | 120.0° | 120.0° |
| C15 | C16 | H13 | H14 | 120.0° | 120.0° |
| C16 | C15 | C17 | H15 | 52.8° | 180.0° |
| C16 | C15 | C17 | H16 | 172.8° | 60.0° |
| C16 | C15 | C17 | H17 | 67.2° | 59.9° |
| C7 | N8 | C3 | C4 | 25.0° | 14.8° |
| C7 | N8 | C3 | H6 | 180.0° | 179.5° |
| C7 | N8 | C3 | C2 | 151.4° | 164.9° |
| N8 | C7 | C6 | H5 | 140.4° | 139.5° |
| C17 | C15 | C6 | H5 | 142.7° | 56.5° |
| C17 | C15 | C16 | H12 | 51.3° | 60.0° |
| C17 | C15 | C16 | H13 | 68.8° | 179.9° |
| C17 | C15 | C16 | H14 | 171.3° | 59.9° |
| C15 | C17 | H15 | H16 | 120.0° | 120.0° |
| C15 | C17 | H15 | H17 | 120.0° | 120.1° |
| C15 | C17 | H16 | H17 | 120.0° | 120.0° |
| O9 | C4 | C3 | N8 | 168.8° | 164.6° |
| O9 | C4 | C3 | C2 | 14.6° | 15.7° |
| O9 | C4 | N5 | H4 | 23.3° | 2.1° |
| C4 | C3 | N8 | C2 | 176.4° | 179.7° |
| C4 | C3 | C2 | C1 | 150.5° | 179.9° |
| C4 | C3 | C2 | H1 | 29.5° | 0.0° |
| C3 | C4 | N5 | H4 | 156.8° | 177.8° |
| C4 | C3 | N8 | H6 | 155.0° | 164.7° |
| N8 | C3 | C2 | C1 | 33.2° | 0.2° |
| N8 | C3 | C2 | H1 | 146.8° | 179.7° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | N14 | 13.9° | 0.3° |
| C3 | C2 | C1 | C11 | 165.1° | 180.0° |
| C2 | C3 | N8 | H6 | 28.6° | 15.6° |
| C2 | C1 | N14 | C11 | 179.2° | 179.7° |
| C2 | C1 | N14 | C13 | 179.1° | 179.9° |
| C2 | C1 | C11 | N12 | 179.0° | 180.0° |
| C2 | C1 | C11 | H7 | 1.0° | 0.1° |
| C1 | N14 | C13 | N12 | 0.1° | 0.4° |
| N14 | C1 | C11 | N12 | 0.1° | 0.3° |
| N14 | C1 | C2 | H1 | 166.1° | 179.7° |
| N14 | C1 | C11 | H7 | 179.9° | 179.8° |
| C1 | N14 | C13 | H9 | 179.9° | 179.8° |
| C13 | N14 | C1 | C11 | 0.1° | 0.4° |
| N14 | C13 | N12 | H9 | 180.0° | 179.8° |
| N14 | C13 | N12 | C11 | 0.1° | 0.2° |
| N14 | C13 | N12 | H8 | 179.9° | 179.8° |
| C1 | C11 | N12 | C13 | 0.0° | 0.0° |
| C1 | C11 | N12 | H7 | 180.0° | 179.9° |
| C11 | C1 | C2 | H1 | 14.9° | 0.1° |
| C1 | C11 | N12 | H8 | 180.0° | 180.0° |
| C13 | N12 | C11 | H8 | 180.0° | 180.0° |
| C13 | N12 | C11 | H7 | 180.0° | 180.0° |
| C11 | N12 | C13 | H9 | 179.9° | 179.9° |
| H4 | N5 | C6 | H5 | 24.1° | 41.1° |
| H5 | C6 | C15 | H11 | 100.0° | 63.5° |
| H7 | C11 | N12 | H8 | 0.0° | 0.0° |
| H8 | N12 | C13 | H9 | 0.1° | 0.1° |
| H11 | C15 | C16 | H12 | 64.4° | 60.1° |
| H11 | C15 | C16 | H13 | 175.6° | 60.0° |
| H11 | C15 | C16 | H14 | 55.6° | 180.0° |
| H11 | C15 | C17 | H15 | 62.9° | 59.9° |
| H11 | C15 | C17 | H16 | 57.1° | 60.1° |
| H11 | C15 | C17 | H17 | 177.1° | 180.0° |
| H12 | C16 | H13 | H14 | 120.0° | 120.0° |
| H15 | C17 | H16 | H17 | 120.0° | 120.0° |
