A1DYA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | sing | 1.54Å | 1.54Å | |
| C3 | C2 | sing | 1.55Å | 1.54Å | |
| C4 | N1 | sing | 1.47Å | 1.45Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| N1 | C1 | sing | 1.34Å | 1.33Å | |
| N1 | N2 | sing | 1.40Å | 1.37Å | |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| N2 | C5 | sing | 1.38Å | 1.39Å | |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | N5 | sing | 1.33Å | 1.35Å | Aromatic |
| C7 | C6 | sing | 1.46Å | 1.43Å | Aromatic |
| C7 | C8 | doub | 1.34Å | 1.36Å | Aromatic |
| C6 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| N5 | C10 | doub | 1.32Å | 1.34Å | Aromatic |
| C8 | CL1 | sing | 1.74Å | 1.70Å | |
| C8 | N3 | sing | 1.37Å | 1.38Å | Aromatic |
| C9 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| C9 | N4 | doub | 1.33Å | 1.35Å | Aromatic |
| C10 | N4 | sing | 1.32Å | 1.33Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| N3 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C2 | 107.0° | 101.7° |
| C3 | C4 | N1 | 103.4° | 105.5° |
| C4 | C3 | H4 | 110.1° | 111.0° |
| C4 | C3 | H3 | 110.1° | 111.0° |
| C3 | C4 | H6 | 111.0° | 110.2° |
| C3 | C4 | H5 | 111.0° | 110.3° |
| C3 | C2 | C1 | 103.8° | 104.2° |
| C3 | C2 | H1 | 110.9° | 110.5° |
| C3 | C2 | H2 | 110.9° | 110.6° |
| C2 | C3 | H4 | 110.1° | 110.7° |
| C2 | C3 | H3 | 110.1° | 111.2° |
| C4 | N1 | C1 | 115.9° | 111.3° |
| C4 | N1 | N2 | 120.1° | 124.3° |
| N1 | C4 | H6 | 111.0° | 110.4° |
| N1 | C4 | H5 | 111.0° | 110.0° |
| C2 | C1 | N1 | 109.4° | 110.1° |
| C2 | C1 | O1 | 122.9° | 125.0° |
| C1 | C2 | H1 | 110.8° | 110.5° |
| C1 | C2 | H2 | 110.9° | 110.5° |
| C1 | N1 | N2 | 124.0° | 124.3° |
| N1 | C1 | O1 | 127.6° | 124.9° |
| N1 | N2 | C5 | 121.0° | 120.0° |
| N1 | N2 | H7 | 106.5° | 120.1° |
| N2 | C5 | C6 | 118.1° | 120.9° |
| N2 | C5 | N5 | 122.4° | 120.8° |
| C5 | N2 | H7 | 106.5° | 120.0° |
| C6 | C5 | N5 | 119.5° | 118.3° |
| C5 | C6 | C7 | 134.4° | 135.1° |
| C5 | C6 | C9 | 116.1° | 118.7° |
| C5 | N5 | C10 | 118.4° | 121.0° |
| C6 | C7 | C8 | 103.9° | 106.8° |
| C7 | C6 | C9 | 109.5° | 106.2° |
| C6 | C7 | H8 | 128.0° | 126.6° |
| C7 | C8 | CL1 | 129.8° | 125.1° |
| C7 | C8 | N3 | 112.2° | 109.8° |
| C8 | C7 | H8 | 128.1° | 126.6° |
| C6 | C9 | N3 | 106.6° | 107.2° |
| C6 | C9 | N4 | 125.8° | 118.5° |
| N5 | C10 | N4 | 128.6° | 122.7° |
| N5 | C10 | H10 | 115.7° | 118.6° |
| CL1 | C8 | N3 | 118.0° | 125.1° |
| C8 | N3 | C9 | 107.9° | 110.0° |
| C8 | N3 | H9 | 126.1° | 125.0° |
| N3 | C9 | N4 | 127.7° | 134.3° |
| C9 | N3 | H9 | 126.1° | 125.0° |
| C9 | N4 | C10 | 111.6° | 120.7° |
| N4 | C10 | H10 | 115.7° | 118.7° |
| H1 | C2 | H2 | 109.5° | 110.4° |
| H4 | C3 | H3 | 109.5° | 110.9° |
| H6 | C4 | H5 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | C2 | H4 | 119.6° | 118.0° |
| C4 | C3 | C2 | H3 | 119.6° | 118.2° |
| C3 | C4 | N1 | H6 | 119.0° | 119.1° |
| C3 | C4 | N1 | H5 | 119.0° | 118.9° |
| C4 | C3 | C2 | C1 | 6.3° | 24.8° |
| C3 | C4 | N1 | C1 | 4.8° | 16.6° |
| C3 | C4 | N1 | N2 | 176.5° | 163.0° |
| C4 | C3 | C2 | H1 | 125.4° | 143.5° |
| C4 | C3 | C2 | H2 | 112.8° | 93.9° |
| C4 | C3 | H4 | H3 | 121.2° | 123.8° |
| C3 | C4 | H6 | H5 | 122.8° | 122.0° |
| C2 | C3 | C4 | N1 | 6.7° | 25.2° |
| C3 | C2 | C1 | H1 | 119.1° | 118.7° |
| C3 | C2 | C1 | H2 | 119.1° | 118.8° |
| C3 | C2 | C1 | N1 | 3.7° | 16.5° |
| C3 | C2 | C1 | O1 | 175.2° | 163.8° |
| C3 | C2 | H1 | H2 | 122.6° | 122.6° |
| C2 | C3 | H4 | H3 | 121.2° | 123.9° |
| C2 | C3 | C4 | H6 | 112.4° | 144.4° |
| C2 | C3 | C4 | H5 | 125.7° | 93.6° |
| C4 | N1 | C1 | C2 | 0.7° | 0.0° |
| C4 | N1 | C1 | N2 | 178.7° | 179.6° |
| C4 | N1 | C1 | O1 | 179.5° | 179.7° |
| C4 | N1 | N2 | C5 | 111.9° | 105.0° |
| N1 | C4 | C3 | H4 | 113.0° | 92.7° |
| N1 | C4 | C3 | H3 | 126.3° | 143.5° |
| N1 | C4 | H6 | H5 | 122.8° | 121.8° |
| C4 | N1 | N2 | H7 | 9.8° | 75.0° |
| C2 | C1 | N1 | O1 | 178.8° | 179.7° |
| C2 | C1 | N1 | N2 | 179.4° | 179.6° |
| C1 | C2 | H1 | H2 | 122.6° | 122.5° |
| C1 | C2 | C3 | H4 | 113.3° | 93.2° |
| C1 | C2 | C3 | H3 | 125.9° | 143.0° |
| C1 | N1 | N2 | C5 | 66.8° | 75.4° |
| N1 | C1 | C2 | H1 | 122.8° | 135.2° |
| N1 | C1 | C2 | H2 | 115.4° | 102.3° |
| C1 | N1 | C4 | H6 | 114.3° | 135.7° |
| C1 | N1 | C4 | H5 | 123.8° | 102.3° |
| C1 | N1 | N2 | H7 | 171.6° | 104.6° |
| N2 | N1 | C1 | O1 | 1.7° | 0.7° |
| N1 | N2 | C5 | H7 | 121.6° | 180.0° |
| N1 | N2 | C5 | C6 | 172.0° | 180.0° |
| N1 | N2 | C5 | N5 | 7.9° | 0.3° |
| N2 | N1 | C4 | H6 | 64.5° | 43.9° |
| N2 | N1 | C4 | H5 | 57.4° | 78.1° |
| O1 | C1 | C2 | H1 | 56.1° | 45.1° |
| O1 | C1 | C2 | H2 | 65.7° | 77.4° |
| N2 | C5 | C6 | N5 | 179.9° | 179.8° |
| N2 | C5 | C6 | C7 | 0.2° | 0.2° |
| N2 | C5 | C6 | C9 | 179.9° | 180.0° |
| N2 | C5 | N5 | C10 | 180.0° | 179.8° |
| C5 | C6 | C7 | C9 | 179.9° | 179.8° |
| C5 | C6 | C7 | C8 | 179.5° | 180.0° |
| C6 | C5 | N5 | C10 | 0.1° | 0.0° |
| C5 | C6 | C9 | N3 | 179.8° | 179.8° |
| C5 | C6 | C9 | N4 | 0.2° | 0.4° |
| C5 | C6 | C7 | H8 | 0.6° | 0.0° |
| C6 | C5 | N2 | H7 | 66.3° | 0.0° |
| N5 | C5 | C6 | C7 | 179.7° | 180.0° |
| N5 | C5 | C6 | C9 | 0.2° | 0.2° |
| C5 | N5 | C10 | N4 | 0.1° | 0.0° |
| C5 | N5 | C10 | H10 | 179.9° | 179.7° |
| N5 | C5 | N2 | H7 | 113.8° | 179.8° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C6 | C7 | C8 | CL1 | 178.9° | 180.0° |
| C6 | C7 | C8 | N3 | 0.7° | 0.0° |
| C7 | C6 | C9 | N3 | 0.1° | 0.3° |
| C7 | C6 | C9 | N4 | 179.7° | 179.7° |
| C8 | C7 | C6 | C9 | 0.5° | 0.2° |
| C7 | C8 | CL1 | N3 | 179.5° | 179.9° |
| C7 | C8 | N3 | C9 | 0.6° | 0.2° |
| C7 | C8 | N3 | H9 | 179.4° | 180.0° |
| C6 | C9 | N3 | C8 | 0.3° | 0.4° |
| C6 | C9 | N3 | N4 | 179.6° | 179.2° |
| C6 | C9 | N4 | C10 | 0.2° | 0.5° |
| C9 | C6 | C7 | H8 | 179.5° | 179.8° |
| C6 | C9 | N3 | H9 | 179.7° | 179.9° |
| N5 | C10 | N4 | C9 | 0.2° | 0.3° |
| N5 | C10 | N4 | H10 | 180.0° | 179.7° |
| CL1 | C8 | N3 | C9 | 179.0° | 179.8° |
| CL1 | C8 | C7 | H8 | 1.1° | 0.0° |
| CL1 | C8 | N3 | H9 | 1.0° | 0.1° |
| C8 | N3 | C9 | H9 | 180.0° | 179.8° |
| C8 | N3 | C9 | N4 | 179.3° | 179.6° |
| N3 | C8 | C7 | H8 | 179.3° | 180.0° |
| N3 | C9 | N4 | C10 | 179.7° | 179.6° |
| C9 | N4 | C10 | H10 | 179.9° | 180.0° |
| N4 | C9 | N3 | H9 | 0.7° | 0.7° |
| H1 | C2 | C3 | H4 | 5.8° | 25.5° |
| H1 | C2 | C3 | H3 | 115.0° | 98.3° |
| H2 | C2 | C3 | H4 | 127.6° | 148.0° |
| H2 | C2 | C3 | H3 | 6.8° | 24.2° |
| H4 | C3 | C4 | H6 | 128.0° | 26.5° |
| H4 | C3 | C4 | H5 | 6.1° | 148.6° |
| H3 | C3 | C4 | H6 | 7.2° | 97.3° |
| H3 | C3 | C4 | H5 | 114.7° | 24.7° |
