A1DTY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.54Å | 1.53Å | |
| C3 | C4 | sing | 1.55Å | 1.54Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | N1 | sing | 1.47Å | 1.45Å | |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| N1 | C5 | sing | 1.34Å | 1.34Å | |
| N1 | N2 | sing | 1.40Å | 1.39Å | |
| C5 | O1 | doub | 1.21Å | 1.23Å | |
| N2 | C6 | sing | 1.38Å | 1.39Å | |
| CL1 | C10 | sing | 1.74Å | 1.71Å | |
| C6 | C11 | doub | 1.40Å | 1.41Å | Aromatic |
| C6 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.46Å | 1.44Å | Aromatic |
| C10 | C9 | doub | 1.34Å | 1.37Å | Aromatic |
| C11 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
| N3 | C7 | doub | 1.32Å | 1.33Å | Aromatic |
| C9 | N5 | sing | 1.37Å | 1.38Å | Aromatic |
| C7 | N4 | sing | 1.32Å | 1.33Å | Aromatic |
| C8 | N5 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | N4 | doub | 1.33Å | 1.36Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| N2 | H9 | 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) |
| C2 | C3 | C4 | 105.2° | 101.7° |
| C3 | C2 | C1 | 115.4° | 110.2° |
| C3 | C2 | N1 | 102.6° | 105.5° |
| C3 | C2 | H4 | 108.0° | 110.3° |
| C2 | C3 | H6 | 110.5° | 111.0° |
| C2 | C3 | H5 | 110.5° | 111.0° |
| C3 | C4 | C5 | 102.7° | 104.2° |
| C4 | C3 | H6 | 110.5° | 110.9° |
| C4 | C3 | H5 | 110.5° | 110.9° |
| C3 | C4 | H7 | 111.1° | 110.5° |
| C3 | C4 | H8 | 111.1° | 110.5° |
| C1 | C2 | N1 | 113.2° | 110.2° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.1° | 110.3° |
| C2 | N1 | C5 | 114.5° | 111.3° |
| C2 | N1 | N2 | 121.1° | 124.3° |
| N1 | C2 | H4 | 109.2° | 110.3° |
| C4 | C5 | N1 | 109.3° | 110.1° |
| C4 | C5 | O1 | 124.7° | 125.0° |
| C5 | C4 | H7 | 111.1° | 110.5° |
| C5 | C4 | H8 | 111.1° | 110.5° |
| C5 | N1 | N2 | 123.9° | 124.4° |
| N1 | C5 | O1 | 126.0° | 124.9° |
| N1 | N2 | C6 | 123.9° | 120.0° |
| N1 | N2 | H9 | 105.8° | 120.0° |
| N2 | C6 | C11 | 121.1° | 120.8° |
| N2 | C6 | N3 | 119.3° | 120.8° |
| C6 | N2 | H9 | 105.8° | 120.0° |
| CL1 | C10 | C11 | 125.0° | 126.6° |
| CL1 | C10 | C9 | 127.4° | 126.6° |
| C11 | C6 | N3 | 119.6° | 118.3° |
| C6 | C11 | C10 | 138.3° | 135.1° |
| C6 | C11 | C8 | 115.4° | 118.7° |
| C6 | N3 | C7 | 118.4° | 121.0° |
| C11 | C10 | C9 | 107.6° | 106.8° |
| C10 | C11 | C8 | 106.3° | 106.2° |
| C10 | C9 | N5 | 108.7° | 109.8° |
| C10 | C9 | H12 | 125.6° | 125.1° |
| C11 | C8 | N5 | 107.9° | 107.2° |
| C11 | C8 | N4 | 125.5° | 118.6° |
| N3 | C7 | N4 | 128.6° | 122.7° |
| N3 | C7 | H10 | 115.7° | 118.6° |
| C9 | N5 | C8 | 109.5° | 110.0° |
| N5 | C9 | H12 | 125.6° | 125.1° |
| C9 | N5 | H11 | 125.2° | 125.0° |
| C7 | N4 | C8 | 112.5° | 120.7° |
| N4 | C7 | H10 | 115.7° | 118.6° |
| N5 | C8 | N4 | 126.7° | 134.2° |
| C8 | N5 | H11 | 125.2° | 125.0° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| H3 | C1 | H2 | 109.5° | 109.4° |
| H6 | C3 | H5 | 109.5° | 110.9° |
| H7 | C4 | H8 | 109.4° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | C4 | H6 | 119.3° | 118.1° |
| C2 | C3 | C4 | H5 | 119.3° | 118.2° |
| C3 | C2 | C1 | N1 | 117.8° | 116.0° |
| C3 | C2 | C1 | H4 | 121.1° | 122.0° |
| C3 | C2 | N1 | H4 | 114.4° | 119.1° |
| C2 | C3 | C4 | C5 | 21.3° | 24.8° |
| C3 | C2 | N1 | C5 | 18.1° | 17.1° |
| C3 | C2 | N1 | N2 | 169.8° | 163.0° |
| C3 | C2 | C1 | H1 | 180.0° | 57.5° |
| C3 | C2 | C1 | H3 | 60.0° | 62.6° |
| C3 | C2 | C1 | H2 | 60.0° | 177.5° |
| C2 | C3 | H6 | H5 | 122.0° | 123.9° |
| C2 | C3 | C4 | H7 | 97.6° | 93.9° |
| C2 | C3 | C4 | H8 | 140.3° | 143.5° |
| C4 | C3 | C2 | C1 | 147.2° | 144.4° |
| C4 | C3 | C2 | N1 | 23.7° | 25.5° |
| C3 | C4 | C5 | H7 | 118.9° | 118.7° |
| C3 | C4 | C5 | H8 | 118.9° | 118.6° |
| C3 | C4 | C5 | N1 | 11.2° | 16.2° |
| C3 | C4 | C5 | O1 | 168.4° | 163.8° |
| C4 | C3 | C2 | H4 | 91.6° | 93.6° |
| C4 | C3 | H6 | H5 | 122.0° | 123.8° |
| C3 | C4 | H7 | H8 | 123.1° | 122.6° |
| C1 | C2 | N1 | H4 | 120.5° | 122.0° |
| C1 | C2 | N1 | C5 | 143.1° | 136.0° |
| C1 | C2 | N1 | N2 | 44.8° | 44.1° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H6 | 93.4° | 97.5° |
| C1 | C2 | C3 | H5 | 27.9° | 26.3° |
| C2 | N1 | C5 | C4 | 4.4° | 0.5° |
| C2 | N1 | C5 | N2 | 171.9° | 179.9° |
| C2 | N1 | C5 | O1 | 176.0° | 179.5° |
| C2 | N1 | N2 | C6 | 126.5° | 104.9° |
| N1 | C2 | C1 | H1 | 62.2° | 58.4° |
| N1 | C2 | C1 | H3 | 57.7° | 178.5° |
| N1 | C2 | C1 | H2 | 177.8° | 61.5° |
| N1 | C2 | C3 | H6 | 143.0° | 143.5° |
| N1 | C2 | C3 | H5 | 95.6° | 92.6° |
| C2 | N1 | N2 | H9 | 4.6° | 75.1° |
| C4 | C5 | N1 | O1 | 179.5° | 180.0° |
| C4 | C5 | N1 | N2 | 176.3° | 179.6° |
| C5 | C4 | C3 | H6 | 140.7° | 143.0° |
| C5 | C4 | C3 | H5 | 98.0° | 93.3° |
| C5 | C4 | H7 | H8 | 123.1° | 122.6° |
| C5 | N1 | N2 | C6 | 62.1° | 75.0° |
| C5 | N1 | C2 | H4 | 96.4° | 102.0° |
| N1 | C5 | C4 | H7 | 107.7° | 102.4° |
| N1 | C5 | C4 | H8 | 130.1° | 134.9° |
| C5 | N1 | N2 | H9 | 175.9° | 105.0° |
| N2 | N1 | C5 | O1 | 4.1° | 0.4° |
| N1 | N2 | C6 | H9 | 122.0° | 180.0° |
| N1 | N2 | C6 | C11 | 165.7° | 180.0° |
| N1 | N2 | C6 | N3 | 14.9° | 0.0° |
| N2 | N1 | C2 | H4 | 75.7° | 77.9° |
| O1 | C5 | C4 | H7 | 72.7° | 77.5° |
| O1 | C5 | C4 | H8 | 49.4° | 45.1° |
| N2 | C6 | C11 | N3 | 179.4° | 179.9° |
| N2 | C6 | C11 | C10 | 0.0° | 0.3° |
| N2 | C6 | C11 | C8 | 179.5° | 180.0° |
| N2 | C6 | N3 | C7 | 179.9° | 180.0° |
| CL1 | C10 | C11 | C6 | 1.6° | 0.3° |
| CL1 | C10 | C11 | C9 | 178.8° | 180.0° |
| CL1 | C10 | C11 | C8 | 178.9° | 180.0° |
| CL1 | C10 | C9 | N5 | 178.9° | 180.0° |
| CL1 | C10 | C9 | H12 | 1.1° | 0.0° |
| C6 | C11 | C10 | C8 | 179.5° | 179.7° |
| C6 | C11 | C10 | C9 | 179.6° | 179.7° |
| C11 | C6 | N3 | C7 | 0.7° | 0.0° |
| C6 | C11 | C8 | N5 | 179.6° | 179.8° |
| C6 | C11 | C8 | N4 | 0.8° | 0.2° |
| C11 | C6 | N2 | H9 | 72.3° | 0.0° |
| N3 | C6 | C11 | C10 | 179.3° | 179.7° |
| N3 | C6 | C11 | C8 | 1.2° | 0.0° |
| C6 | N3 | C7 | N4 | 0.3° | 0.2° |
| C6 | N3 | C7 | H10 | 179.7° | 179.8° |
| N3 | C6 | N2 | H9 | 107.1° | 180.0° |
| C11 | C10 | C9 | N5 | 0.1° | 0.0° |
| C10 | C11 | C8 | N5 | 0.1° | 0.0° |
| C10 | C11 | C8 | N4 | 179.5° | 179.9° |
| C11 | C10 | C9 | H12 | 179.9° | 180.0° |
| C9 | C10 | C11 | C8 | 0.0° | 0.0° |
| C10 | C9 | N5 | H12 | 180.0° | 179.9° |
| C10 | C9 | N5 | C8 | 0.2° | 0.0° |
| C10 | C9 | N5 | H11 | 179.8° | 180.0° |
| C11 | C8 | N5 | C9 | 0.1° | 0.0° |
| C11 | C8 | N4 | C7 | 0.1° | 0.3° |
| C11 | C8 | N5 | N4 | 179.6° | 179.9° |
| C11 | C8 | N5 | H11 | 179.9° | 180.0° |
| N3 | C7 | N4 | H10 | 180.0° | 179.6° |
| N3 | C7 | N4 | C8 | 0.7° | 0.4° |
| C9 | N5 | C8 | H11 | 180.0° | 180.0° |
| C9 | N5 | C8 | N4 | 179.5° | 179.9° |
| C7 | N4 | C8 | N5 | 179.5° | 179.6° |
| C8 | N5 | C9 | H12 | 179.8° | 180.0° |
| C8 | N4 | C7 | H10 | 179.3° | 180.0° |
| N4 | C8 | N5 | H11 | 0.5° | 0.1° |
| H1 | C1 | H3 | H2 | 120.0° | 119.9° |
| H1 | C1 | C2 | H4 | 58.9° | 179.6° |
| H3 | C1 | C2 | H4 | 178.9° | 59.5° |
| H2 | C1 | C2 | H4 | 61.1° | 60.5° |
| H4 | C2 | C3 | H6 | 27.7° | 24.5° |
| H4 | C2 | C3 | H5 | 149.1° | 148.3° |
| H6 | C3 | C4 | H7 | 21.8° | 24.3° |
| H6 | C3 | C4 | H8 | 100.4° | 98.4° |
| H5 | C3 | C4 | H7 | 143.1° | 148.0° |
| H5 | C3 | C4 | H8 | 21.0° | 25.4° |
| H12 | C9 | N5 | H11 | 0.2° | 0.1° |
