A1AW0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C2 | N1 | sing | 1.47Å | 1.50Å | |
| N1 | C3 | sing | 1.32Å | 1.40Å | |
| N1 | C5 | sing | 1.33Å | 1.36Å | |
| C3 | O1 | doub | 1.21Å | 1.21Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | S1 | sing | 1.82Å | 1.80Å | |
| S1 | C5 | sing | 1.77Å | 1.74Å | |
| C5 | S2 | doub | 1.71Å | 1.65Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H23 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C4 | H43 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 119.7° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.4° |
| C1 | C2 | H23 | 106.9° | 109.5° |
| C1 | C2 | H22 | 106.8° | 109.4° |
| C2 | N1 | C3 | 123.5° | 119.4° |
| C2 | N1 | C5 | 121.1° | 119.4° |
| N1 | C2 | H23 | 106.9° | 109.5° |
| N1 | C2 | H22 | 106.9° | 109.5° |
| C3 | N1 | C5 | 115.0° | 121.3° |
| N1 | C3 | O1 | 123.5° | 123.2° |
| N1 | C3 | C4 | 114.4° | 113.8° |
| N1 | C5 | S1 | 110.6° | 107.7° |
| N1 | C5 | S2 | 125.7° | 126.2° |
| O1 | C3 | C4 | 122.0° | 123.1° |
| C3 | C4 | S1 | 103.7° | 103.0° |
| C3 | C4 | H42 | 110.9° | 110.7° |
| C3 | C4 | H43 | 110.9° | 110.7° |
| C4 | S1 | C5 | 95.3° | 94.3° |
| S1 | C4 | H42 | 110.9° | 110.7° |
| S1 | C4 | H43 | 110.9° | 110.7° |
| S1 | C5 | S2 | 123.5° | 126.2° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H11 | 109.5° | 109.5° |
| H13 | C1 | H11 | 109.5° | 109.5° |
| H23 | C2 | H22 | 109.4° | 109.5° |
| H42 | C4 | H43 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | H23 | 121.5° | 120.0° |
| C1 | C2 | N1 | H22 | 121.4° | 120.0° |
| C1 | C2 | N1 | C3 | 42.0° | 90.0° |
| C1 | C2 | N1 | C5 | 131.3° | 90.0° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C2 | C1 | H12 | H11 | 120.0° | 119.9° |
| C2 | C1 | H13 | H11 | 120.0° | 119.9° |
| C1 | C2 | H23 | H22 | 115.3° | 119.9° |
| C2 | N1 | C3 | C5 | 173.7° | 180.0° |
| C2 | N1 | C3 | O1 | 0.2° | 0.0° |
| C2 | N1 | C3 | C4 | 176.5° | 179.8° |
| C2 | N1 | C5 | S1 | 175.7° | 179.9° |
| C2 | N1 | C5 | S2 | 0.6° | 0.0° |
| N1 | C2 | C1 | H12 | 180.0° | 60.0° |
| N1 | C2 | C1 | H13 | 60.0° | 180.0° |
| N1 | C2 | C1 | H11 | 60.0° | 60.0° |
| N1 | C2 | H23 | H22 | 115.4° | 120.0° |
| N1 | C3 | O1 | C4 | 176.4° | 179.7° |
| N1 | C3 | C4 | S1 | 4.4° | 0.2° |
| C3 | N1 | C5 | S1 | 10.4° | 0.1° |
| C3 | N1 | C5 | S2 | 173.2° | 180.0° |
| C3 | N1 | C2 | H23 | 79.4° | 30.0° |
| C3 | N1 | C2 | H22 | 163.5° | 150.0° |
| N1 | C3 | C4 | H42 | 123.4° | 118.6° |
| N1 | C3 | C4 | H43 | 114.7° | 118.1° |
| C5 | N1 | C3 | O1 | 173.5° | 180.0° |
| C5 | N1 | C3 | C4 | 9.9° | 0.2° |
| N1 | C5 | S1 | C4 | 6.5° | 0.0° |
| N1 | C5 | S1 | S2 | 176.4° | 179.9° |
| C5 | N1 | C2 | H23 | 107.3° | 150.0° |
| C5 | N1 | C2 | H22 | 9.8° | 30.0° |
| O1 | C3 | C4 | S1 | 179.0° | 180.0° |
| O1 | C3 | C4 | H42 | 59.9° | 61.6° |
| O1 | C3 | C4 | H43 | 62.0° | 61.7° |
| C3 | C4 | S1 | H42 | 119.1° | 118.4° |
| C3 | C4 | S1 | H43 | 119.1° | 118.3° |
| C3 | C4 | S1 | C5 | 1.2° | 0.1° |
| C3 | C4 | H42 | H43 | 122.7° | 123.2° |
| C4 | S1 | C5 | S2 | 177.0° | 179.9° |
| S1 | C4 | H42 | H43 | 122.7° | 123.2° |
| C5 | S1 | C4 | H42 | 117.9° | 118.6° |
| C5 | S1 | C4 | H43 | 120.3° | 118.2° |
| H12 | C1 | H13 | H11 | 120.0° | 120.1° |
| H12 | C1 | C2 | H23 | 58.5° | 180.0° |
| H12 | C1 | C2 | H22 | 58.5° | 60.0° |
| H13 | C1 | C2 | H23 | 61.5° | 59.9° |
| H13 | C1 | C2 | H22 | 178.6° | 60.0° |
| H11 | C1 | C2 | H23 | 178.5° | 60.0° |
| H11 | C1 | C2 | H22 | 61.4° | 180.0° |
