A1A3R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.51Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | N | sing | 1.47Å | 1.47Å | |
| N | C3 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C4 | N1 | sing | 1.32Å | 1.36Å | Aromatic |
| N1 | N2 | doub | 1.28Å | 1.30Å | Aromatic |
| N2 | S | sing | 1.56Å | 1.68Å | Aromatic |
| S | C5 | sing | 1.72Å | 1.70Å | Aromatic |
| C4 | C5 | doub | 1.36Å | 1.35Å | Aromatic |
| C5 | CL | sing | 1.74Å | 1.71Å | |
| C6 | N | sing | 1.47Å | 1.48Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C8 | C6 | sing | 1.53Å | 1.51Å | |
| O | C8 | sing | 1.43Å | 1.43Å | |
| C1 | O | sing | 1.43Å | 1.46Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | 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 | 111.9° | 109.5° |
| C | C1 | O | 113.4° | 109.5° |
| C | C1 | H3 | 106.8° | 109.5° |
| C1 | C | H | 109.5° | 109.4° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C2 | N | 112.2° | 109.3° |
| C2 | C1 | O | 110.2° | 109.3° |
| C1 | C2 | H5 | 108.8° | 109.5° |
| C1 | C2 | H4 | 108.8° | 109.5° |
| C2 | C1 | H3 | 106.7° | 109.6° |
| C2 | N | C3 | 110.7° | 111.0° |
| C2 | N | C6 | 116.3° | 110.8° |
| N | C2 | H5 | 108.8° | 109.5° |
| N | C2 | H4 | 108.8° | 109.5° |
| N | C3 | C4 | 119.7° | 109.5° |
| C3 | N | C6 | 113.3° | 111.0° |
| N | C3 | H6 | 106.9° | 109.5° |
| N | C3 | H7 | 106.8° | 109.5° |
| C3 | C4 | N1 | 122.0° | 123.8° |
| C3 | C4 | C5 | 124.7° | 123.8° |
| C4 | C3 | H6 | 106.9° | 109.5° |
| C4 | C3 | H7 | 106.9° | 109.5° |
| C4 | N1 | N2 | 114.1° | 118.2° |
| N1 | C4 | C5 | 113.2° | 112.4° |
| N1 | N2 | S | 111.8° | 109.3° |
| N2 | S | C5 | 91.4° | 95.9° |
| S | C5 | C4 | 109.4° | 104.1° |
| S | C5 | CL | 125.7° | 128.0° |
| C4 | C5 | CL | 124.8° | 127.9° |
| N | C6 | C7 | 113.1° | 109.5° |
| N | C6 | C8 | 103.8° | 109.2° |
| N | C6 | H8 | 109.3° | 109.5° |
| C7 | C6 | C8 | 113.0° | 109.5° |
| C7 | C6 | H8 | 108.6° | 109.5° |
| C6 | C7 | H11 | 109.5° | 109.4° |
| C6 | C7 | H9 | 109.5° | 109.5° |
| C6 | C7 | H10 | 109.4° | 109.5° |
| C6 | C8 | O | 110.3° | 109.3° |
| C8 | C6 | H8 | 108.9° | 109.5° |
| C6 | C8 | H13 | 109.3° | 109.5° |
| C6 | C8 | H12 | 109.3° | 109.5° |
| C8 | O | C1 | 117.0° | 113.7° |
| O | C8 | H13 | 109.2° | 109.5° |
| O | C8 | H12 | 109.3° | 109.6° |
| O | C1 | H3 | 107.4° | 109.5° |
| H11 | C7 | H9 | 109.4° | 109.5° |
| H11 | C7 | H10 | 109.5° | 109.5° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H13 | C8 | H12 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.4° | 109.5° |
| H5 | C2 | H4 | 109.5° | 109.5° |
| H | C | H1 | 109.5° | 109.5° |
| H | C | H2 | 109.5° | 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 | O | 127.2° | 119.9° |
| C | C1 | C2 | H3 | 116.5° | 120.1° |
| C | C1 | C2 | N | 86.6° | 63.1° |
| C | C1 | O | C8 | 79.2° | 61.3° |
| C | C1 | O | H3 | 117.7° | 120.1° |
| C | C1 | C2 | H5 | 153.0° | 56.8° |
| C | C1 | C2 | H4 | 33.8° | 177.0° |
| C1 | C | H | H1 | 120.0° | 120.0° |
| C1 | C | H | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | N | H5 | 120.4° | 120.0° |
| C1 | C2 | N | H4 | 120.4° | 120.0° |
| C1 | C2 | N | C3 | 176.9° | 177.6° |
| C1 | C2 | N | C6 | 51.9° | 58.6° |
| C2 | C1 | O | C8 | 47.2° | 58.7° |
| C2 | C1 | O | H3 | 115.9° | 120.0° |
| C1 | C2 | H5 | H4 | 118.7° | 120.1° |
| C2 | C1 | C | H | 180.0° | 60.0° |
| C2 | C1 | C | H1 | 60.0° | 180.0° |
| C2 | C1 | C | H2 | 60.0° | 60.0° |
| C2 | N | C3 | C6 | 132.8° | 123.7° |
| C2 | N | C3 | C4 | 26.2° | 66.4° |
| C2 | N | C6 | C7 | 62.9° | 61.4° |
| C2 | N | C6 | C8 | 59.9° | 58.5° |
| N | C2 | C1 | O | 40.5° | 56.8° |
| C2 | N | C6 | H8 | 176.0° | 178.5° |
| C2 | N | C3 | H6 | 95.3° | 53.6° |
| C2 | N | C3 | H7 | 147.6° | 173.7° |
| N | C2 | H5 | H4 | 118.7° | 120.0° |
| N | C2 | C1 | H3 | 156.9° | 176.8° |
| N | C3 | C4 | H6 | 121.5° | 120.0° |
| N | C3 | C4 | H7 | 121.4° | 120.0° |
| N | C3 | C4 | N1 | 56.4° | 90.0° |
| N | C3 | C4 | C5 | 119.4° | 90.0° |
| C3 | N | C6 | C7 | 67.1° | 62.4° |
| C3 | N | C6 | C8 | 170.1° | 177.6° |
| C3 | N | C6 | H8 | 54.0° | 57.7° |
| N | C3 | H6 | H7 | 115.3° | 120.0° |
| C3 | N | C2 | H5 | 62.8° | 57.6° |
| C3 | N | C2 | H4 | 56.4° | 62.4° |
| C3 | C4 | N1 | C5 | 176.2° | 180.0° |
| C3 | C4 | N1 | N2 | 174.3° | 179.9° |
| C3 | C4 | C5 | S | 174.1° | 180.0° |
| C3 | C4 | C5 | CL | 6.9° | 0.0° |
| C4 | C3 | N | C6 | 106.6° | 170.0° |
| C4 | C3 | H6 | H7 | 115.4° | 120.0° |
| C4 | N1 | N2 | S | 1.0° | 0.0° |
| N1 | C4 | C5 | S | 2.0° | 0.0° |
| N1 | C4 | C5 | CL | 177.0° | 180.0° |
| N1 | C4 | C3 | H6 | 177.9° | 150.0° |
| N1 | C4 | C3 | H7 | 65.1° | 30.0° |
| N1 | N2 | S | C5 | 0.1° | 0.0° |
| N2 | N1 | C4 | C5 | 2.0° | 0.0° |
| N2 | S | C5 | C4 | 1.2° | 0.0° |
| N2 | S | C5 | CL | 177.8° | 180.0° |
| S | C5 | C4 | CL | 179.0° | 180.0° |
| C5 | C4 | C3 | H6 | 2.1° | 30.0° |
| C5 | C4 | C3 | H7 | 119.2° | 150.0° |
| N | C6 | C7 | C8 | 117.6° | 119.8° |
| N | C6 | C7 | H8 | 121.4° | 120.1° |
| N | C6 | C8 | H8 | 116.3° | 120.0° |
| N | C6 | C8 | O | 60.7° | 56.8° |
| N | C6 | C7 | H11 | 180.0° | 60.0° |
| N | C6 | C7 | H9 | 60.0° | 180.0° |
| N | C6 | C7 | H10 | 60.0° | 60.0° |
| N | C6 | C8 | H13 | 179.2° | 176.8° |
| N | C6 | C8 | H12 | 59.4° | 63.2° |
| C6 | N | C3 | H6 | 131.9° | 70.0° |
| C6 | N | C3 | H7 | 14.9° | 50.0° |
| C6 | N | C2 | H5 | 68.5° | 178.5° |
| C6 | N | C2 | H4 | 172.3° | 61.4° |
| C7 | C6 | C8 | H8 | 120.8° | 120.1° |
| C7 | C6 | C8 | O | 62.2° | 63.0° |
| C6 | C7 | H11 | H9 | 120.0° | 120.0° |
| C6 | C7 | H11 | H10 | 120.0° | 120.0° |
| C6 | C7 | H9 | H10 | 120.0° | 120.0° |
| C7 | C6 | C8 | H13 | 57.9° | 56.9° |
| C7 | C6 | C8 | H12 | 177.7° | 176.9° |
| C6 | C8 | O | H13 | 120.1° | 119.9° |
| C6 | C8 | O | H12 | 120.1° | 120.0° |
| C6 | C8 | O | C1 | 59.8° | 58.7° |
| C8 | C6 | C7 | H11 | 62.4° | 179.7° |
| C8 | C6 | C7 | H9 | 57.6° | 60.2° |
| C8 | C6 | C7 | H10 | 177.6° | 59.8° |
| C6 | C8 | H13 | H12 | 119.6° | 120.0° |
| O | C8 | C6 | H8 | 177.0° | 176.8° |
| O | C8 | H13 | H12 | 119.6° | 120.2° |
| C8 | O | C1 | H3 | 163.1° | 178.7° |
| C1 | O | C8 | H13 | 179.9° | 178.6° |
| C1 | O | C8 | H12 | 60.4° | 61.3° |
| O | C1 | C2 | H5 | 79.9° | 176.8° |
| O | C1 | C2 | H4 | 161.0° | 63.1° |
| O | C1 | C | H | 54.6° | 179.8° |
| O | C1 | C | H1 | 65.5° | 60.2° |
| O | C1 | C | H2 | 174.5° | 59.8° |
| H8 | C6 | C7 | H11 | 58.6° | 60.1° |
| H8 | C6 | C7 | H9 | 178.5° | 59.9° |
| H8 | C6 | C7 | H10 | 61.5° | 179.9° |
| H8 | C6 | C8 | H13 | 62.9° | 63.3° |
| H8 | C6 | C8 | H12 | 56.9° | 56.8° |
| H11 | C7 | H9 | H10 | 120.0° | 120.0° |
| H5 | C2 | C1 | H3 | 36.5° | 63.3° |
| H4 | C2 | C1 | H3 | 82.7° | 56.8° |
| H3 | C1 | C | H | 63.5° | 60.1° |
| H3 | C1 | C | H1 | 176.5° | 59.9° |
| H3 | C1 | C | H2 | 56.5° | 179.8° |
| H | C | H1 | H2 | 120.0° | 120.0° |
