A1DYC
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 | 1.53Å | |
| C4 | N1 | sing | 1.47Å | 1.45Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| N1 | C1 | sing | 1.34Å | 1.34Å | |
| N1 | N2 | sing | 1.40Å | 1.40Å | |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| N2 | C5 | sing | 1.39Å | 1.40Å | |
| N5 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| N5 | C9 | sing | 1.36Å | 1.38Å | Aromatic |
| C5 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C10 | C7 | sing | 1.41Å | 1.42Å | Aromatic |
| N3 | C6 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | C8 | doub | 1.35Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.46Å | 1.44Å | Aromatic |
| C7 | N4 | doub | 1.33Å | 1.34Å | Aromatic |
| C6 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| N5 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C2 | 106.5° | 101.8° |
| C3 | C4 | N1 | 104.1° | 105.5° |
| C4 | C3 | H3 | 110.2° | 111.0° |
| C4 | C3 | H4 | 110.2° | 110.9° |
| C3 | C4 | H6 | 110.8° | 110.3° |
| C3 | C4 | H5 | 110.8° | 110.3° |
| C3 | C2 | C1 | 104.2° | 104.2° |
| C3 | C2 | H2 | 110.8° | 110.5° |
| C3 | C2 | H1 | 110.8° | 110.6° |
| C2 | C3 | H3 | 110.2° | 110.8° |
| C2 | C3 | H4 | 110.2° | 111.2° |
| C4 | N1 | C1 | 114.7° | 111.3° |
| C4 | N1 | N2 | 120.8° | 124.3° |
| N1 | C4 | H6 | 110.8° | 110.3° |
| N1 | C4 | H5 | 110.8° | 110.0° |
| C2 | C1 | N1 | 109.9° | 110.1° |
| C2 | C1 | O1 | 123.2° | 124.9° |
| C1 | C2 | H2 | 110.8° | 110.5° |
| C1 | C2 | H1 | 110.8° | 110.4° |
| C1 | N1 | N2 | 124.5° | 124.3° |
| N1 | C1 | O1 | 126.9° | 124.9° |
| N1 | N2 | C5 | 122.6° | 120.0° |
| N1 | N2 | H7 | 106.1° | 120.0° |
| N2 | C5 | C10 | 120.8° | 120.7° |
| N2 | C5 | N3 | 120.6° | 120.7° |
| C5 | N2 | H7 | 106.1° | 120.0° |
| C10 | N5 | C9 | 110.1° | 109.8° |
| N5 | C10 | C5 | 134.5° | 134.6° |
| N5 | C10 | C7 | 106.4° | 107.3° |
| C10 | N5 | H11 | 124.9° | 125.1° |
| N5 | C9 | C8 | 108.9° | 109.9° |
| N5 | C9 | H10 | 125.5° | 125.1° |
| C9 | N5 | H11 | 125.0° | 125.1° |
| C10 | C5 | N3 | 118.5° | 118.6° |
| C5 | C10 | C7 | 119.1° | 118.1° |
| C5 | N3 | C6 | 117.6° | 121.4° |
| C10 | C7 | C8 | 107.3° | 106.0° |
| C10 | C7 | N4 | 121.4° | 119.2° |
| N3 | C6 | N4 | 128.8° | 122.3° |
| N3 | C6 | H8 | 115.6° | 118.9° |
| C9 | C8 | C7 | 107.2° | 107.0° |
| C9 | C8 | H9 | 126.4° | 126.5° |
| C8 | C9 | H10 | 125.5° | 125.1° |
| C8 | C7 | N4 | 131.2° | 134.9° |
| C7 | C8 | H9 | 126.4° | 126.5° |
| C7 | N4 | C6 | 114.5° | 120.4° |
| N4 | C6 | H8 | 115.6° | 118.8° |
| H2 | C2 | H1 | 109.5° | 110.5° |
| H3 | C3 | H4 | 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 | H3 | 119.5° | 118.1° |
| C4 | C3 | C2 | H4 | 119.5° | 118.2° |
| C3 | C4 | N1 | H6 | 119.2° | 119.1° |
| C3 | C4 | N1 | H5 | 119.1° | 118.9° |
| C4 | C3 | C2 | C1 | 7.4° | 24.8° |
| C3 | C4 | N1 | C1 | 4.5° | 16.7° |
| C3 | C4 | N1 | N2 | 175.4° | 163.0° |
| C4 | C3 | C2 | H2 | 111.8° | 143.5° |
| C4 | C3 | C2 | H1 | 126.5° | 93.9° |
| C4 | C3 | H3 | H4 | 121.3° | 123.8° |
| C3 | C4 | H6 | H5 | 122.5° | 122.0° |
| C2 | C3 | C4 | N1 | 7.2° | 25.2° |
| C3 | C2 | C1 | H2 | 119.2° | 118.7° |
| C3 | C2 | C1 | H1 | 119.2° | 118.8° |
| C3 | C2 | C1 | N1 | 4.9° | 16.4° |
| C3 | C2 | C1 | O1 | 175.3° | 163.7° |
| C3 | C2 | H2 | H1 | 122.5° | 122.7° |
| C2 | C3 | H3 | H4 | 121.4° | 124.0° |
| C2 | C3 | C4 | H6 | 126.4° | 144.4° |
| C2 | C3 | C4 | H5 | 111.9° | 93.6° |
| C4 | N1 | C1 | C2 | 0.3° | 0.1° |
| C4 | N1 | C1 | N2 | 179.8° | 179.7° |
| C4 | N1 | C1 | O1 | 180.0° | 179.7° |
| C4 | N1 | N2 | C5 | 120.7° | 105.0° |
| N1 | C4 | C3 | H3 | 126.8° | 92.7° |
| N1 | C4 | C3 | H4 | 112.3° | 143.6° |
| N1 | C4 | H6 | H5 | 122.5° | 121.8° |
| C4 | N1 | N2 | H7 | 1.1° | 75.0° |
| C2 | C1 | N1 | O1 | 179.7° | 179.8° |
| C2 | C1 | N1 | N2 | 179.9° | 179.6° |
| C1 | C2 | H2 | H1 | 122.5° | 122.5° |
| C1 | C2 | C3 | H3 | 126.9° | 93.3° |
| C1 | C2 | C3 | H4 | 112.2° | 142.9° |
| C1 | N1 | N2 | C5 | 59.1° | 75.4° |
| N1 | C1 | C2 | H2 | 114.2° | 135.1° |
| N1 | C1 | C2 | H1 | 124.1° | 102.4° |
| C1 | N1 | C4 | H6 | 123.6° | 135.8° |
| C1 | N1 | C4 | H5 | 114.7° | 102.2° |
| C1 | N1 | N2 | H7 | 179.0° | 104.6° |
| N2 | N1 | C1 | O1 | 0.1° | 0.6° |
| N1 | N2 | C5 | H7 | 121.8° | 180.0° |
| N1 | N2 | C5 | C10 | 162.7° | 180.0° |
| N1 | N2 | C5 | N3 | 17.6° | 0.0° |
| N2 | N1 | C4 | H6 | 56.2° | 43.9° |
| N2 | N1 | C4 | H5 | 65.5° | 78.0° |
| O1 | C1 | C2 | H2 | 65.5° | 45.1° |
| O1 | C1 | C2 | H1 | 56.1° | 77.5° |
| N2 | C5 | C10 | N5 | 0.0° | 0.4° |
| N2 | C5 | C10 | N3 | 179.8° | 180.0° |
| N2 | C5 | C10 | C7 | 179.9° | 180.0° |
| N2 | C5 | N3 | C6 | 180.0° | 180.0° |
| C10 | N5 | C9 | H11 | 180.0° | 179.6° |
| N5 | C10 | C5 | C7 | 179.9° | 179.6° |
| N5 | C10 | C5 | N3 | 179.8° | 179.7° |
| C10 | N5 | C9 | C8 | 0.1° | 0.4° |
| N5 | C10 | C7 | C8 | 0.1° | 0.3° |
| N5 | C10 | C7 | N4 | 179.6° | 179.8° |
| C10 | N5 | C9 | H10 | 179.9° | 179.8° |
| C9 | N5 | C10 | C5 | 179.9° | 180.0° |
| C9 | N5 | C10 | C7 | 0.0° | 0.4° |
| N5 | C9 | C8 | H10 | 180.0° | 179.9° |
| N5 | C9 | C8 | C7 | 0.2° | 0.2° |
| N5 | C9 | C8 | H9 | 179.8° | 179.8° |
| C10 | C5 | N3 | C6 | 0.3° | 0.0° |
| C5 | C10 | C7 | C8 | 179.9° | 180.0° |
| C5 | C10 | C7 | N4 | 0.4° | 0.1° |
| C10 | C5 | N2 | H7 | 75.5° | 0.0° |
| C5 | C10 | N5 | H11 | 0.0° | 0.3° |
| N3 | C5 | C10 | C7 | 0.3° | 0.0° |
| C5 | N3 | C6 | N4 | 0.4° | 0.1° |
| C5 | N3 | C6 | H8 | 179.6° | 180.0° |
| N3 | C5 | N2 | H7 | 104.2° | 180.0° |
| C10 | C7 | C8 | C9 | 0.2° | 0.1° |
| C10 | C7 | C8 | N4 | 179.4° | 179.9° |
| C10 | C7 | N4 | C6 | 0.5° | 0.2° |
| C10 | C7 | C8 | H9 | 179.8° | 180.0° |
| C7 | C10 | N5 | H11 | 179.9° | 180.0° |
| N3 | C6 | N4 | C7 | 0.5° | 0.1° |
| N3 | C6 | N4 | H8 | 180.0° | 179.9° |
| C9 | C8 | C7 | H9 | 180.0° | 179.9° |
| C9 | C8 | C7 | N4 | 179.6° | 180.0° |
| C8 | C9 | N5 | H11 | 179.9° | 180.0° |
| C8 | C7 | N4 | C6 | 179.9° | 180.0° |
| C7 | C8 | C9 | H10 | 179.8° | 180.0° |
| C7 | N4 | C6 | H8 | 179.5° | 179.9° |
| N4 | C7 | C8 | H9 | 0.4° | 0.1° |
| H2 | C2 | C3 | H3 | 7.8° | 25.4° |
| H2 | C2 | C3 | H4 | 128.7° | 98.4° |
| H1 | C2 | C3 | H3 | 113.9° | 148.1° |
| H1 | C2 | C3 | H4 | 7.0° | 24.3° |
| H3 | C3 | C4 | H6 | 114.1° | 26.4° |
| H3 | C3 | C4 | H5 | 7.6° | 148.5° |
| H4 | C3 | C4 | H6 | 6.8° | 97.3° |
| H4 | C3 | C4 | H5 | 128.5° | 24.8° |
| H9 | C8 | C9 | H10 | 0.2° | 0.1° |
| H10 | C9 | N5 | H11 | 0.1° | 0.2° |
