A1A4A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.50Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | N | doub | 1.30Å | 1.29Å | Aromatic |
| N | N1 | sing | 1.26Å | 1.40Å | Aromatic |
| N1 | C3 | doub | 1.30Å | 1.31Å | Aromatic |
| C3 | N2 | sing | 1.39Å | 1.38Å | |
| N2 | C4 | sing | 1.35Å | 1.35Å | |
| C4 | O | doub | 1.21Å | 1.22Å | |
| C5 | C4 | sing | 1.51Å | 1.52Å | |
| C5 | C6 | sing | 1.54Å | 1.52Å | |
| C6 | C7 | sing | 1.55Å | 1.51Å | |
| C7 | C8 | sing | 1.55Å | 1.51Å | |
| C8 | O1 | sing | 1.44Å | 1.42Å | |
| O1 | C5 | sing | 1.44Å | 1.43Å | |
| S | C3 | sing | 1.71Å | 1.76Å | Aromatic |
| C2 | S | sing | 1.76Å | 1.78Å | Aromatic |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 116.0° | 109.5° |
| C | C1 | H3 | 107.8° | 109.4° |
| C | C1 | H4 | 107.8° | 109.5° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C2 | N | 123.5° | 126.1° |
| C1 | C2 | S | 122.3° | 126.2° |
| C2 | C1 | H3 | 107.8° | 109.4° |
| C2 | C1 | H4 | 107.8° | 109.5° |
| C2 | N | N1 | 113.2° | 116.6° |
| N | C2 | S | 114.0° | 107.7° |
| N | N1 | C3 | 112.3° | 117.7° |
| N1 | C3 | N2 | 119.9° | 125.6° |
| N1 | C3 | S | 114.5° | 108.7° |
| C3 | N2 | C4 | 126.7° | 120.0° |
| N2 | C3 | S | 125.6° | 125.6° |
| C3 | N2 | H5 | 116.7° | 120.0° |
| N2 | C4 | O | 124.5° | 120.0° |
| N2 | C4 | C5 | 115.0° | 120.0° |
| C4 | N2 | H5 | 116.7° | 120.0° |
| O | C4 | C5 | 120.5° | 120.0° |
| C4 | C5 | C6 | 112.3° | 109.9° |
| C4 | C5 | O1 | 110.9° | 109.9° |
| C4 | C5 | H6 | 107.8° | 109.9° |
| C5 | C6 | C7 | 104.1° | 104.2° |
| C6 | C5 | O1 | 109.0° | 107.3° |
| C6 | C5 | H6 | 107.7° | 109.9° |
| C5 | C6 | H8 | 110.8° | 110.5° |
| C5 | C6 | H7 | 110.8° | 110.5° |
| C6 | C7 | C8 | 105.7° | 102.1° |
| C7 | C6 | H8 | 110.8° | 110.5° |
| C7 | C6 | H7 | 110.8° | 110.5° |
| C6 | C7 | H10 | 110.4° | 110.9° |
| C6 | C7 | H9 | 110.4° | 110.9° |
| C7 | C8 | O1 | 107.4° | 103.5° |
| C8 | C7 | H10 | 110.4° | 110.9° |
| C8 | C7 | H9 | 110.4° | 110.9° |
| C7 | C8 | H12 | 110.0° | 110.7° |
| C7 | C8 | H11 | 110.0° | 110.6° |
| C8 | O1 | C5 | 109.4° | 107.0° |
| O1 | C8 | H12 | 110.0° | 110.6° |
| O1 | C8 | H11 | 110.0° | 110.6° |
| O1 | C5 | H6 | 108.9° | 109.9° |
| C3 | S | C2 | 85.9° | 89.4° |
| H8 | C6 | H7 | 109.5° | 110.5° |
| H10 | C7 | H9 | 109.5° | 110.8° |
| H12 | C8 | H11 | 109.5° | 110.6° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H | C | H1 | 109.4° | 109.4° |
| H | C | H2 | 109.4° | 109.5° |
| H1 | C | H2 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | H3 | 121.0° | 119.9° |
| C | C1 | C2 | H4 | 121.0° | 120.0° |
| C | C1 | C2 | N | 170.5° | 90.0° |
| C | C1 | C2 | S | 14.6° | 89.9° |
| C | C1 | H3 | H4 | 117.0° | 120.0° |
| C1 | C | H | H1 | 120.0° | 120.0° |
| C1 | C | H | H2 | 120.0° | 120.1° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | N | S | 175.3° | 180.0° |
| C1 | C2 | N | N1 | 173.4° | 180.0° |
| C1 | C2 | S | C3 | 173.8° | 180.0° |
| C2 | C1 | H3 | H4 | 117.0° | 120.0° |
| C2 | C1 | C | H | 180.0° | 60.0° |
| C2 | C1 | C | H1 | 60.0° | 60.0° |
| C2 | C1 | C | H2 | 60.0° | 180.0° |
| C2 | N | N1 | C3 | 1.2° | 0.0° |
| N | C2 | S | C3 | 1.6° | 0.0° |
| N | C2 | C1 | H3 | 49.5° | 150.0° |
| N | C2 | C1 | H4 | 68.6° | 30.0° |
| N | N1 | C3 | N2 | 178.1° | 180.0° |
| N | N1 | C3 | S | 0.0° | 0.0° |
| N1 | N | C2 | S | 1.9° | 0.0° |
| N1 | C3 | N2 | S | 177.9° | 179.9° |
| N1 | C3 | N2 | C4 | 173.6° | 0.1° |
| N1 | C3 | S | C2 | 0.9° | 0.0° |
| N1 | C3 | N2 | H5 | 6.4° | 180.0° |
| C3 | N2 | C4 | H5 | 180.0° | 179.9° |
| C3 | N2 | C4 | O | 7.5° | 0.0° |
| C3 | N2 | C4 | C5 | 174.5° | 180.0° |
| N2 | C3 | S | C2 | 178.8° | 180.0° |
| N2 | C4 | O | C5 | 177.9° | 180.0° |
| N2 | C4 | C5 | C6 | 77.4° | 65.0° |
| N2 | C4 | C5 | O1 | 44.8° | 177.1° |
| C4 | N2 | C3 | S | 4.3° | 180.0° |
| N2 | C4 | C5 | H6 | 164.0° | 56.0° |
| O | C4 | C5 | C6 | 100.7° | 115.0° |
| O | C4 | C5 | O1 | 137.1° | 2.9° |
| O | C4 | C5 | H6 | 17.9° | 124.0° |
| O | C4 | N2 | H5 | 172.5° | 180.0° |
| C4 | C5 | C6 | O1 | 123.3° | 119.5° |
| C4 | C5 | C6 | H6 | 118.6° | 121.1° |
| C4 | C5 | C6 | C7 | 128.9° | 121.4° |
| C4 | C5 | O1 | C8 | 116.1° | 145.9° |
| C4 | C5 | O1 | H6 | 118.5° | 121.1° |
| C4 | C5 | C6 | H8 | 112.0° | 119.9° |
| C4 | C5 | C6 | H7 | 9.8° | 2.7° |
| C5 | C4 | N2 | H5 | 5.5° | 0.1° |
| C5 | C6 | C7 | H8 | 119.1° | 118.7° |
| C5 | C6 | C7 | H7 | 119.1° | 118.7° |
| C5 | C6 | C7 | C8 | 16.1° | 20.9° |
| C6 | C5 | O1 | C8 | 8.0° | 26.4° |
| C6 | C5 | O1 | H6 | 117.3° | 119.5° |
| C5 | C6 | H8 | H7 | 122.5° | 122.6° |
| C5 | C6 | C7 | H10 | 103.3° | 139.1° |
| C5 | C6 | C7 | H9 | 135.5° | 97.3° |
| C6 | C7 | C8 | H10 | 119.4° | 118.2° |
| C6 | C7 | C8 | H9 | 119.4° | 118.2° |
| C6 | C7 | C8 | O1 | 21.6° | 37.0° |
| C7 | C6 | C5 | O1 | 5.6° | 2.0° |
| C7 | C6 | C5 | H6 | 112.5° | 117.5° |
| C7 | C6 | H8 | H7 | 122.5° | 122.6° |
| C6 | C7 | H10 | H9 | 121.7° | 123.7° |
| C6 | C7 | C8 | H12 | 141.2° | 81.5° |
| C6 | C7 | C8 | H11 | 98.1° | 155.6° |
| C7 | C8 | O1 | H12 | 119.7° | 118.6° |
| C7 | C8 | O1 | H11 | 119.7° | 118.5° |
| C7 | C8 | O1 | C5 | 18.5° | 40.0° |
| C8 | C7 | C6 | H8 | 135.2° | 97.8° |
| C8 | C7 | C6 | H7 | 103.0° | 139.6° |
| C8 | C7 | H10 | H9 | 121.8° | 123.6° |
| C7 | C8 | H12 | H11 | 121.0° | 123.0° |
| C8 | O1 | C5 | H6 | 125.4° | 93.0° |
| O1 | C8 | C7 | H10 | 97.8° | 155.2° |
| O1 | C8 | C7 | H9 | 141.0° | 81.2° |
| O1 | C8 | H12 | H11 | 121.0° | 122.9° |
| O1 | C5 | C6 | H8 | 124.7° | 120.7° |
| O1 | C5 | C6 | H7 | 113.6° | 116.7° |
| C5 | O1 | C8 | H12 | 138.2° | 78.5° |
| C5 | O1 | C8 | H11 | 101.2° | 158.6° |
| S | C3 | N2 | H5 | 175.7° | 0.0° |
| S | C2 | C1 | H3 | 135.6° | 30.0° |
| S | C2 | C1 | H4 | 106.4° | 150.0° |
| H6 | C5 | C6 | H8 | 6.6° | 1.2° |
| H6 | C5 | C6 | H7 | 128.3° | 123.8° |
| H8 | C6 | C7 | H10 | 15.8° | 20.4° |
| H8 | C6 | C7 | H9 | 105.4° | 144.0° |
| H7 | C6 | C7 | H10 | 137.5° | 102.2° |
| H7 | C6 | C7 | H9 | 16.4° | 21.4° |
| H10 | C7 | C8 | H12 | 21.9° | 36.7° |
| H10 | C7 | C8 | H11 | 142.5° | 86.3° |
| H9 | C7 | C8 | H12 | 99.4° | 160.3° |
| H9 | C7 | C8 | H11 | 21.3° | 37.3° |
| H3 | C1 | C | H | 59.0° | 180.0° |
| H3 | C1 | C | H1 | 60.9° | 60.0° |
| H3 | C1 | C | H2 | 179.0° | 60.0° |
| H4 | C1 | C | H | 59.1° | 60.0° |
| H4 | C1 | C | H1 | 179.0° | NaN° |
| H4 | C1 | C | H2 | 60.9° | 60.0° |
| H | C | H1 | H2 | 120.0° | 120.0° |
