A1C4P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | S1 | sing | 1.81Å | 1.82Å | |
| C1 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C3 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | O2 | sing | 1.43Å | 1.42Å | |
| O2 | C5 | sing | 1.43Å | 1.42Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| N1 | C6 | sing | 1.47Å | 1.47Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| S1 | H3 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 119.9° | 120.0° |
| O1 | C1 | N1 | 122.4° | 120.1° |
| C1 | C2 | S1 | 109.0° | 109.5° |
| C2 | C1 | N1 | 117.7° | 120.0° |
| C1 | C2 | H1 | 109.6° | 109.5° |
| C1 | C2 | H2 | 109.6° | 109.5° |
| S1 | C2 | H1 | 109.6° | 109.5° |
| S1 | C2 | H2 | 109.6° | 109.4° |
| C2 | S1 | H3 | 102.0° | 103.0° |
| C1 | N1 | C3 | 124.9° | 121.0° |
| C1 | N1 | C6 | 122.1° | 121.0° |
| N1 | C3 | C4 | 110.2° | 108.4° |
| C3 | N1 | C6 | 113.0° | 118.0° |
| N1 | C3 | H4 | 109.3° | 109.7° |
| N1 | C3 | H5 | 109.3° | 109.7° |
| C3 | C4 | O2 | 113.2° | 109.3° |
| C4 | C3 | H4 | 109.3° | 109.7° |
| C4 | C3 | H5 | 109.3° | 109.7° |
| C3 | C4 | H6 | 108.5° | 109.5° |
| C3 | C4 | H7 | 108.5° | 109.5° |
| C4 | O2 | C5 | 112.1° | 114.2° |
| O2 | C4 | H6 | 108.5° | 109.5° |
| O2 | C4 | H7 | 108.5° | 109.5° |
| O2 | C5 | C6 | 112.4° | 109.2° |
| O2 | C5 | H8 | 108.7° | 109.5° |
| O2 | C5 | H9 | 108.7° | 109.5° |
| C5 | C6 | N1 | 109.3° | 108.4° |
| C6 | C5 | H8 | 108.7° | 109.5° |
| C6 | C5 | H9 | 108.7° | 109.5° |
| C5 | C6 | H10 | 109.5° | 109.6° |
| C5 | C6 | H11 | 109.5° | 109.7° |
| N1 | C6 | H10 | 109.5° | 109.7° |
| N1 | C6 | H11 | 109.5° | 109.8° |
| H1 | C2 | H2 | 109.4° | 109.4° |
| H4 | C3 | H5 | 109.5° | 109.7° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| H8 | C5 | H9 | 109.5° | 109.5° |
| H10 | C6 | H11 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 178.5° | 179.8° |
| O1 | C1 | C2 | S1 | 10.7° | 0.2° |
| O1 | C1 | N1 | C3 | 163.6° | 0.2° |
| O1 | C1 | N1 | C6 | 16.3° | 179.8° |
| O1 | C1 | C2 | H1 | 130.6° | 119.8° |
| O1 | C1 | C2 | H2 | 109.2° | 120.2° |
| C1 | C2 | S1 | H1 | 119.9° | 120.1° |
| C1 | C2 | S1 | H2 | 119.9° | 120.0° |
| C2 | C1 | N1 | C3 | 17.9° | 180.0° |
| C2 | C1 | N1 | C6 | 162.1° | 0.0° |
| C1 | C2 | H1 | H2 | 120.2° | 120.0° |
| C1 | C2 | S1 | H3 | 4.8° | 180.0° |
| S1 | C2 | C1 | N1 | 167.8° | 180.0° |
| S1 | C2 | H1 | H2 | 120.3° | 119.9° |
| C1 | N1 | C3 | C6 | 179.9° | 180.0° |
| C1 | N1 | C3 | C4 | 154.2° | 129.5° |
| C1 | N1 | C6 | C5 | 148.3° | 129.5° |
| N1 | C1 | C2 | H1 | 47.9° | 60.0° |
| N1 | C1 | C2 | H2 | 72.2° | 60.0° |
| C1 | N1 | C3 | H4 | 85.7° | 110.8° |
| C1 | N1 | C3 | H5 | 34.1° | 9.8° |
| C1 | N1 | C6 | H10 | 28.3° | 9.8° |
| C1 | N1 | C6 | H11 | 91.7° | 110.8° |
| N1 | C3 | C4 | H4 | 120.1° | 119.8° |
| N1 | C3 | C4 | H5 | 120.1° | 119.7° |
| N1 | C3 | C4 | O2 | 61.4° | 52.3° |
| C3 | N1 | C6 | C5 | 31.6° | 50.6° |
| N1 | C3 | H4 | H5 | 119.7° | 120.5° |
| N1 | C3 | C4 | H6 | 178.0° | 67.6° |
| N1 | C3 | C4 | H7 | 59.1° | 172.3° |
| C3 | N1 | C6 | H10 | 151.6° | 170.3° |
| C3 | N1 | C6 | H11 | 88.3° | 69.2° |
| C3 | C4 | O2 | H6 | 120.5° | 119.9° |
| C3 | C4 | O2 | H7 | 120.6° | 120.0° |
| C3 | C4 | O2 | C5 | 29.5° | 62.5° |
| C4 | C3 | N1 | C6 | 25.9° | 50.6° |
| C4 | C3 | H4 | H5 | 119.7° | 120.5° |
| C3 | C4 | H6 | H7 | 118.3° | 120.1° |
| C4 | O2 | C5 | C6 | 31.7° | 62.5° |
| O2 | C4 | C3 | H4 | 58.7° | 67.5° |
| O2 | C4 | C3 | H5 | 178.5° | 172.0° |
| O2 | C4 | H6 | H7 | 118.3° | 120.1° |
| C4 | O2 | C5 | H8 | 88.7° | 177.5° |
| C4 | O2 | C5 | H9 | 152.1° | 57.4° |
| O2 | C5 | C6 | H8 | 120.4° | 119.9° |
| O2 | C5 | C6 | H9 | 120.4° | 120.0° |
| O2 | C5 | C6 | N1 | 65.6° | 52.3° |
| C5 | O2 | C4 | H6 | 150.0° | 57.4° |
| C5 | O2 | C4 | H7 | 91.1° | 177.5° |
| O2 | C5 | H8 | H9 | 118.7° | 120.1° |
| O2 | C5 | C6 | H10 | 174.4° | 172.0° |
| O2 | C5 | C6 | H11 | 54.3° | 67.5° |
| C5 | C6 | N1 | H10 | 120.0° | 119.7° |
| C5 | C6 | N1 | H11 | 120.0° | 119.8° |
| C6 | C5 | H8 | H9 | 118.7° | 120.1° |
| C5 | C6 | H10 | H11 | 120.1° | 120.5° |
| C6 | N1 | C3 | H4 | 94.2° | 69.2° |
| C6 | N1 | C3 | H5 | 146.0° | 170.3° |
| N1 | C6 | C5 | H8 | 54.8° | 172.2° |
| N1 | C6 | C5 | H9 | 174.0° | 67.6° |
| N1 | C6 | H10 | H11 | 120.1° | 120.6° |
| H1 | C2 | S1 | H3 | 124.7° | 59.9° |
| H2 | C2 | S1 | H3 | 115.1° | 60.0° |
| H4 | C3 | C4 | H6 | 61.9° | 172.7° |
| H4 | C3 | C4 | H7 | 179.2° | 52.5° |
| H5 | C3 | C4 | H6 | 57.9° | 52.1° |
| H5 | C3 | C4 | H7 | 61.0° | 68.0° |
| H8 | C5 | C6 | H10 | 65.2° | 68.1° |
| H8 | C5 | C6 | H11 | 174.8° | 52.4° |
| H9 | C5 | C6 | H10 | 54.0° | 52.1° |
| H9 | C5 | C6 | H11 | 66.1° | 172.6° |
