A1EE3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | S1 | doub | 1.42Å | 1.43Å | |
| S1 | O2 | doub | 1.42Å | 1.44Å | |
| S1 | C1 | sing | 1.82Å | 1.78Å | |
| S1 | C7 | sing | 1.82Å | 1.78Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C2 | N1 | sing | 1.47Å | 1.47Å | |
| C6 | N1 | sing | 1.46Å | 1.47Å | |
| N1 | C3 | sing | 1.47Å | 1.46Å | |
| C3 | C4 | sing | 1.47Å | 1.47Å | |
| C4 | C5 | trip | 1.17Å | 1.18Å | |
| C5 | H2 | sing | 1.05Å | 1.06Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S1 | O2 | 117.2° | 119.3° |
| O1 | S1 | C1 | 108.9° | 108.7° |
| O1 | S1 | C7 | 108.6° | 108.7° |
| O2 | S1 | C1 | 109.6° | 108.7° |
| O2 | S1 | C7 | 109.1° | 108.9° |
| C1 | S1 | C7 | 102.4° | 101.0° |
| S1 | C1 | C2 | 111.6° | 108.7° |
| S1 | C1 | H7 | 108.9° | 109.6° |
| S1 | C1 | H8 | 108.9° | 109.7° |
| S1 | C7 | C6 | 111.7° | 108.7° |
| S1 | C7 | H5 | 108.9° | 109.6° |
| S1 | C7 | H6 | 108.9° | 109.7° |
| C1 | C2 | N1 | 111.1° | 109.9° |
| C2 | C1 | H7 | 108.9° | 109.5° |
| C2 | C1 | H8 | 108.9° | 109.6° |
| C1 | C2 | H9 | 109.1° | 109.4° |
| C1 | C2 | H10 | 109.1° | 109.4° |
| C7 | C6 | N1 | 111.2° | 109.9° |
| C7 | C6 | H3 | 109.0° | 109.4° |
| C7 | C6 | H4 | 109.0° | 109.3° |
| C6 | C7 | H5 | 108.9° | 109.6° |
| C6 | C7 | H6 | 108.9° | 109.6° |
| C2 | N1 | C6 | 108.7° | 112.5° |
| C2 | N1 | C3 | 111.1° | 111.0° |
| N1 | C2 | H9 | 109.1° | 109.4° |
| N1 | C2 | H10 | 109.0° | 109.4° |
| C6 | N1 | C3 | 111.1° | 111.0° |
| N1 | C6 | H3 | 109.1° | 109.4° |
| N1 | C6 | H4 | 109.0° | 109.5° |
| N1 | C3 | C4 | 112.7° | 109.5° |
| N1 | C3 | H11 | 108.6° | 109.4° |
| N1 | C3 | H12 | 108.7° | 109.5° |
| C3 | C4 | C5 | 178.0° | 180.0° |
| C4 | C3 | H11 | 108.6° | 109.4° |
| C4 | C3 | H12 | 108.6° | 109.5° |
| C4 | C5 | H2 | 180.0° | 180.0° |
| H3 | C6 | H4 | 109.5° | 109.4° |
| H5 | C7 | H6 | 109.4° | 109.6° |
| H7 | C1 | H8 | 109.5° | 109.6° |
| H9 | C2 | H10 | 109.5° | 109.4° |
| H11 | C3 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S1 | O2 | C1 | 124.8° | 125.3° |
| O1 | S1 | O2 | C7 | 123.8° | 125.5° |
| O1 | S1 | C1 | C7 | 114.8° | 114.3° |
| O1 | S1 | C1 | C2 | 159.3° | 166.6° |
| O1 | S1 | C7 | C6 | 159.5° | 166.6° |
| O1 | S1 | C7 | H5 | 80.2° | 46.8° |
| O1 | S1 | C7 | H6 | 39.1° | 73.6° |
| O1 | S1 | C1 | H7 | 39.0° | 73.7° |
| O1 | S1 | C1 | H8 | 80.3° | 46.8° |
| O2 | S1 | C1 | C7 | 115.7° | 114.4° |
| O2 | S1 | C1 | C2 | 71.2° | 62.1° |
| O2 | S1 | C7 | C6 | 71.7° | 62.0° |
| O2 | S1 | C7 | H5 | 48.6° | 178.2° |
| O2 | S1 | C7 | H6 | 167.9° | 57.9° |
| O2 | S1 | C1 | H7 | 168.5° | 57.6° |
| O2 | S1 | C1 | H8 | 49.1° | 178.1° |
| S1 | C1 | C2 | H7 | 120.3° | 119.8° |
| S1 | C1 | C2 | H8 | 120.3° | 119.9° |
| C1 | S1 | C7 | C6 | 44.4° | 52.3° |
| S1 | C1 | C2 | N1 | 60.5° | 62.6° |
| C1 | S1 | C7 | H5 | 164.7° | 67.5° |
| C1 | S1 | C7 | H6 | 75.9° | 172.2° |
| S1 | C1 | H7 | H8 | 119.0° | 120.5° |
| S1 | C1 | C2 | H9 | 179.3° | 57.5° |
| S1 | C1 | C2 | H10 | 59.8° | 177.3° |
| C7 | S1 | C1 | C2 | 44.5° | 52.3° |
| S1 | C7 | C6 | H5 | 120.3° | 119.8° |
| S1 | C7 | C6 | H6 | 120.3° | 119.9° |
| S1 | C7 | C6 | N1 | 60.2° | 62.7° |
| S1 | C7 | C6 | H3 | 60.0° | 177.2° |
| S1 | C7 | C6 | H4 | 179.5° | 57.5° |
| S1 | C7 | H5 | H6 | 119.0° | 120.5° |
| C7 | S1 | C1 | H7 | 75.8° | 172.0° |
| C7 | S1 | C1 | H8 | 164.8° | 67.5° |
| C1 | C2 | N1 | H9 | 120.3° | 120.1° |
| C1 | C2 | N1 | H10 | 120.2° | 120.1° |
| C1 | C2 | N1 | C6 | 72.5° | 72.0° |
| C1 | C2 | N1 | C3 | 164.9° | 163.0° |
| C2 | C1 | H7 | H8 | 119.0° | 120.3° |
| C1 | C2 | H9 | H10 | 119.3° | 119.8° |
| C7 | C6 | N1 | C2 | 72.3° | 72.0° |
| C7 | C6 | N1 | H3 | 120.2° | 120.1° |
| C7 | C6 | N1 | H4 | 120.2° | 120.0° |
| C7 | C6 | N1 | C3 | 165.1° | 163.0° |
| C7 | C6 | H3 | H4 | 119.2° | 119.7° |
| C6 | C7 | H5 | H6 | 119.0° | 120.3° |
| C2 | N1 | C6 | C3 | 122.6° | 125.0° |
| C2 | N1 | C3 | C4 | 66.9° | 64.1° |
| C2 | N1 | C6 | H3 | 47.9° | 167.9° |
| C2 | N1 | C6 | H4 | 167.4° | 48.1° |
| N1 | C2 | C1 | H7 | 59.9° | 177.6° |
| N1 | C2 | C1 | H8 | 179.2° | 57.3° |
| N1 | C2 | H9 | H10 | 119.2° | 119.8° |
| C2 | N1 | C3 | H11 | 172.6° | 55.8° |
| C2 | N1 | C3 | H12 | 53.5° | 175.9° |
| C6 | N1 | C3 | C4 | 54.2° | 170.0° |
| N1 | C6 | H3 | H4 | 119.2° | 119.9° |
| N1 | C6 | C7 | H5 | 179.4° | 57.1° |
| N1 | C6 | C7 | H6 | 60.1° | 177.4° |
| C6 | N1 | C2 | H9 | 167.3° | 48.1° |
| C6 | N1 | C2 | H10 | 47.8° | 167.9° |
| C6 | N1 | C3 | H11 | 66.2° | 70.0° |
| C6 | N1 | C3 | H12 | 174.7° | 50.0° |
| N1 | C3 | C4 | H11 | 120.5° | 119.9° |
| N1 | C3 | C4 | H12 | 120.5° | 120.0° |
| N1 | C3 | C4 | C5 | 62.5° | 94.5° |
| C3 | N1 | C6 | H3 | 74.7° | 42.9° |
| C3 | N1 | C6 | H4 | 44.8° | 77.0° |
| C3 | N1 | C2 | H9 | 44.7° | 76.9° |
| C3 | N1 | C2 | H10 | 74.8° | 42.9° |
| N1 | C3 | H11 | H12 | 118.5° | 120.0° |
| C3 | C4 | C5 | H2 | 61.7° | 148.3° |
| C4 | C3 | H11 | H12 | 118.5° | 120.1° |
| C5 | C4 | C3 | H11 | 57.9° | 145.6° |
| C5 | C4 | C3 | H12 | 177.0° | 25.5° |
| H3 | C6 | C7 | H5 | 60.3° | 63.0° |
| H3 | C6 | C7 | H6 | 179.6° | 57.3° |
| H4 | C6 | C7 | H5 | 59.2° | 177.2° |
| H4 | C6 | C7 | H6 | 60.1° | 62.5° |
| H7 | C1 | C2 | H9 | 60.4° | 62.3° |
| H7 | C1 | C2 | H10 | 179.9° | 57.5° |
| H8 | C1 | C2 | H9 | 58.9° | 177.4° |
| H8 | C1 | C2 | H10 | 60.6° | 62.8° |
