A1CYD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | N1 | sing | 1.46Å | 1.45Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| N1 | C4 | sing | 1.39Å | 1.34Å | |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| N2 | C4 | doub | 1.30Å | 1.31Å | Aromatic |
| N2 | C2 | sing | 1.32Å | 1.39Å | Aromatic |
| C4 | S1 | sing | 1.71Å | 1.74Å | Aromatic |
| C2 | C3 | doub | 1.33Å | 1.34Å | Aromatic |
| O1 | C6 | sing | 1.44Å | 1.41Å | |
| O1 | C9 | sing | 1.44Å | 1.43Å | |
| C6 | C7 | sing | 1.55Å | 1.50Å | |
| C3 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
| C7 | C8 | sing | 1.55Å | 1.49Å | |
| C9 | C8 | sing | 1.55Å | 1.50Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C5 | C6 | 102.9° | 109.5° |
| C5 | N1 | C4 | 121.8° | 120.0° |
| C5 | N1 | H5 | 106.3° | 119.9° |
| N1 | C5 | H6 | 111.1° | 109.5° |
| N1 | C5 | H7 | 111.1° | 109.4° |
| C5 | C6 | O1 | 109.4° | 110.4° |
| C5 | C6 | C7 | 124.3° | 110.4° |
| C6 | C5 | H6 | 111.1° | 109.5° |
| C6 | C5 | H7 | 111.1° | 109.5° |
| C5 | C6 | H8 | 106.2° | 110.3° |
| N1 | C4 | N2 | 124.2° | 124.9° |
| N1 | C4 | S1 | 121.0° | 125.0° |
| C4 | N1 | H5 | 106.3° | 120.0° |
| C1 | C2 | N2 | 118.7° | 122.7° |
| C1 | C2 | C3 | 126.6° | 122.7° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C4 | N2 | C2 | 110.1° | 116.9° |
| N2 | C4 | S1 | 114.8° | 110.1° |
| N2 | C2 | C3 | 114.7° | 114.6° |
| C4 | S1 | C3 | 87.9° | 90.4° |
| C2 | C3 | S1 | 111.6° | 108.1° |
| C2 | C3 | H4 | 124.2° | 126.0° |
| C6 | O1 | C9 | 104.5° | 105.3° |
| O1 | C6 | C7 | 102.2° | 104.8° |
| O1 | C6 | H8 | 107.4° | 110.5° |
| O1 | C9 | C8 | 107.5° | 104.8° |
| O1 | C9 | H13 | 110.0° | 110.4° |
| O1 | C9 | H14 | 110.0° | 110.4° |
| C6 | C7 | C8 | 100.0° | 104.0° |
| C7 | C6 | H8 | 106.4° | 110.3° |
| C6 | C7 | H9 | 111.8° | 110.6° |
| C6 | C7 | H10 | 111.8° | 110.5° |
| S1 | C3 | H4 | 124.2° | 126.0° |
| C7 | C8 | C9 | 102.5° | 104.1° |
| C8 | C7 | H9 | 111.8° | 110.5° |
| C8 | C7 | H10 | 111.8° | 110.5° |
| C7 | C8 | H11 | 111.2° | 110.5° |
| C7 | C8 | H12 | 111.2° | 110.5° |
| C9 | C8 | H11 | 111.2° | 110.5° |
| C9 | C8 | H12 | 111.2° | 110.7° |
| C8 | C9 | H13 | 110.0° | 110.4° |
| C8 | C9 | H14 | 109.9° | 110.3° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H6 | C5 | H7 | 109.4° | 109.4° |
| H9 | C7 | H10 | 109.5° | 110.6° |
| H11 | C8 | H12 | 109.5° | 110.4° |
| H13 | C9 | H14 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C5 | C6 | H6 | 119.0° | 120.0° |
| N1 | C5 | C6 | H7 | 119.0° | 120.0° |
| C5 | N1 | C4 | H5 | 121.7° | 180.0° |
| C5 | N1 | C4 | N2 | 9.4° | 179.7° |
| C5 | N1 | C4 | S1 | 173.1° | 0.0° |
| N1 | C5 | C6 | O1 | 109.6° | 69.6° |
| N1 | C5 | C6 | C7 | 129.7° | 175.0° |
| N1 | C5 | H6 | H7 | 123.1° | 119.9° |
| N1 | C5 | C6 | H8 | 6.0° | 52.8° |
| C6 | C5 | N1 | C4 | 95.1° | 180.0° |
| C5 | C6 | O1 | C7 | 133.4° | 118.8° |
| C5 | C6 | O1 | H8 | 114.9° | 122.3° |
| C5 | C6 | O1 | C9 | 176.4° | 159.3° |
| C5 | C6 | C7 | H8 | 123.6° | 122.2° |
| C5 | C6 | C7 | C8 | 171.9° | 142.8° |
| C6 | C5 | N1 | H5 | 143.1° | 0.0° |
| C6 | C5 | H6 | H7 | 123.0° | 120.0° |
| C5 | C6 | C7 | H9 | 53.5° | 24.2° |
| C5 | C6 | C7 | H10 | 69.6° | 98.6° |
| N1 | C4 | N2 | S1 | 177.6° | 179.8° |
| N1 | C4 | N2 | C2 | 168.4° | 179.8° |
| N1 | C4 | S1 | C3 | 168.8° | 180.0° |
| C4 | N1 | C5 | H6 | 145.9° | 60.0° |
| C4 | N1 | C5 | H7 | 23.8° | 59.9° |
| C1 | C2 | N2 | C4 | 175.6° | 179.7° |
| C1 | C2 | N2 | C3 | 180.0° | 179.8° |
| C1 | C2 | C3 | S1 | 177.8° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.1° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 119.9° |
| C1 | C2 | C3 | H4 | 2.2° | 0.0° |
| C4 | N2 | C2 | C3 | 4.4° | 0.5° |
| N2 | C4 | S1 | C3 | 8.8° | 0.2° |
| N2 | C4 | N1 | H5 | 112.3° | 0.3° |
| C2 | N2 | C4 | S1 | 9.1° | 0.5° |
| N2 | C2 | C3 | S1 | 2.2° | 0.3° |
| N2 | C2 | C1 | H1 | 0.0° | 90.3° |
| N2 | C2 | C1 | H2 | 120.0° | 29.8° |
| N2 | C2 | C1 | H3 | 120.0° | 149.7° |
| N2 | C2 | C3 | H4 | 177.8° | 179.8° |
| C4 | S1 | C3 | C2 | 5.9° | 0.0° |
| C4 | S1 | C3 | H4 | 174.1° | 180.0° |
| S1 | C4 | N1 | H5 | 65.1° | 180.0° |
| C2 | C3 | S1 | H4 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 90.0° |
| C3 | C2 | C1 | H2 | 60.0° | 150.0° |
| C3 | C2 | C1 | H3 | 60.0° | 30.1° |
| O1 | C6 | C7 | H8 | 112.5° | 118.9° |
| O1 | C6 | C7 | C8 | 48.0° | 23.9° |
| C6 | O1 | C9 | C8 | 21.0° | 40.5° |
| O1 | C6 | C5 | H6 | 9.3° | 50.4° |
| O1 | C6 | C5 | H7 | 131.4° | 170.4° |
| O1 | C6 | C7 | H9 | 70.5° | 94.7° |
| O1 | C6 | C7 | H10 | 166.5° | 142.6° |
| C6 | O1 | C9 | H13 | 98.7° | 159.3° |
| C6 | O1 | C9 | H14 | 140.7° | 78.3° |
| C9 | O1 | C6 | C7 | 43.0° | 40.5° |
| O1 | C9 | C8 | C7 | 9.3° | 23.9° |
| O1 | C9 | C8 | H13 | 119.7° | 118.9° |
| O1 | C9 | C8 | H14 | 119.7° | 118.9° |
| C9 | O1 | C6 | H8 | 68.8° | 78.3° |
| O1 | C9 | C8 | H11 | 128.2° | 94.7° |
| O1 | C9 | C8 | H12 | 109.6° | 142.6° |
| O1 | C9 | H13 | H14 | 120.9° | 122.4° |
| C6 | C7 | C8 | H9 | 118.4° | 118.7° |
| C6 | C7 | C8 | H10 | 118.4° | 118.6° |
| C6 | C7 | C8 | C9 | 33.8° | 0.0° |
| C7 | C6 | C5 | H6 | 111.4° | 65.0° |
| C7 | C6 | C5 | H7 | 10.7° | 55.0° |
| C6 | C7 | H9 | H10 | 124.4° | 122.7° |
| C6 | C7 | C8 | H11 | 152.6° | 118.7° |
| C6 | C7 | C8 | H12 | 85.1° | 118.8° |
| C7 | C8 | C9 | H11 | 118.9° | 118.7° |
| C7 | C8 | C9 | H12 | 118.9° | 118.7° |
| C8 | C7 | C6 | H8 | 64.5° | 95.0° |
| C8 | C7 | H9 | H10 | 124.5° | 122.6° |
| C7 | C8 | H11 | H12 | 123.2° | 122.6° |
| C7 | C8 | C9 | H13 | 129.0° | 142.8° |
| C7 | C8 | C9 | H14 | 110.4° | 94.9° |
| C9 | C8 | C7 | H9 | 84.7° | 118.7° |
| C9 | C8 | C7 | H10 | 152.2° | 118.6° |
| C9 | C8 | H11 | H12 | 123.2° | 122.8° |
| C8 | C9 | H13 | H14 | 120.9° | 122.2° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H5 | N1 | C5 | H6 | 24.2° | 120.0° |
| H5 | N1 | C5 | H7 | 97.9° | 120.1° |
| H6 | C5 | C6 | H8 | 125.0° | 172.8° |
| H7 | C5 | C6 | H8 | 113.0° | 67.2° |
| H8 | C6 | C7 | H9 | 177.0° | 146.4° |
| H8 | C6 | C7 | H10 | 54.0° | 23.6° |
| H9 | C7 | C8 | H11 | 34.2° | 0.0° |
| H9 | C7 | C8 | H12 | 156.5° | 122.5° |
| H10 | C7 | C8 | H11 | 88.9° | 122.7° |
| H10 | C7 | C8 | H12 | 33.3° | 0.2° |
| H11 | C8 | C9 | H13 | 112.1° | 24.2° |
| H11 | C8 | C9 | H14 | 8.5° | 146.4° |
| H12 | C8 | C9 | H13 | 10.1° | 98.5° |
| H12 | C8 | C9 | H14 | 130.7° | 23.8° |
