A1E2R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | C10 | doub | 1.30Å | 1.56Å | |
| C09 | C07 | sing | 1.50Å | 1.67Å | |
| C10 | S01 | sing | 1.78Å | 1.64Å | |
| O04 | C12 | sing | 1.45Å | 1.40Å | |
| O04 | C11 | sing | 1.35Å | 1.34Å | |
| O03 | S01 | doub | 1.42Å | 1.46Å | |
| N06 | C07 | sing | 1.46Å | 1.31Å | |
| N06 | C11 | sing | 1.35Å | 1.43Å | |
| C07 | C08 | sing | 1.55Å | 1.56Å | |
| C11 | O05 | doub | 1.21Å | 1.14Å | |
| S01 | C08 | sing | 1.84Å | 1.70Å | |
| S01 | O02 | doub | 1.42Å | 1.46Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| N06 | H3 | sing | 0.97Å | 1.00Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C09 | C07 | 106.0° | 119.1° |
| C09 | C10 | S01 | 104.3° | 107.6° |
| C09 | C10 | H1 | 127.8° | 126.2° |
| C10 | C09 | H7 | 127.0° | 120.4° |
| C09 | C07 | N06 | 112.6° | 109.2° |
| C09 | C07 | C08 | 108.3° | 109.9° |
| C09 | C07 | H4 | 108.1° | 109.5° |
| C07 | C09 | H7 | 127.0° | 120.4° |
| C10 | S01 | O03 | 107.9° | 105.6° |
| C10 | S01 | C08 | 108.7° | 96.9° |
| C10 | S01 | O02 | 100.3° | 105.6° |
| S01 | C10 | H1 | 127.8° | 126.2° |
| C12 | O04 | C11 | 118.1° | 117.0° |
| O04 | C12 | H9 | 109.5° | 109.4° |
| O04 | C12 | H10 | 109.5° | 109.5° |
| O04 | C12 | H11 | 109.4° | 109.5° |
| O04 | C11 | N06 | 119.6° | 120.0° |
| O04 | C11 | O05 | 114.0° | 120.0° |
| O03 | S01 | C08 | 107.9° | 111.6° |
| O03 | S01 | O02 | 118.6° | 122.1° |
| C07 | N06 | C11 | 112.6° | 120.0° |
| N06 | C07 | C08 | 104.9° | 109.4° |
| C07 | N06 | H3 | 123.7° | 120.0° |
| N06 | C07 | H4 | 113.4° | 109.4° |
| N06 | C11 | O05 | 126.3° | 120.0° |
| C11 | N06 | H3 | 123.7° | 120.0° |
| C07 | C08 | S01 | 103.1° | 99.8° |
| C08 | C07 | H4 | 109.4° | 109.4° |
| C07 | C08 | H5 | 111.0° | 111.3° |
| C07 | C08 | H6 | 111.0° | 111.3° |
| C08 | S01 | O02 | 112.8° | 111.6° |
| S01 | C08 | H5 | 111.0° | 111.3° |
| S01 | C08 | H6 | 111.0° | 111.3° |
| H5 | C08 | H6 | 109.5° | 111.3° |
| H9 | C12 | H10 | 109.5° | 109.5° |
| H9 | C12 | H11 | 109.5° | 109.4° |
| H10 | C12 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C09 | C07 | H7 | 180.0° | 179.6° |
| C09 | C10 | S01 | H1 | 180.0° | 179.8° |
| C09 | C10 | S01 | O03 | 99.1° | 100.2° |
| C10 | C09 | C07 | N06 | 147.2° | 101.8° |
| C10 | C09 | C07 | C08 | 31.7° | 18.2° |
| C09 | C10 | S01 | C08 | 17.7° | 14.6° |
| C09 | C10 | S01 | O02 | 136.2° | 129.3° |
| C10 | C09 | C07 | H4 | 86.8° | 138.4° |
| C07 | C09 | C10 | S01 | 28.9° | 0.1° |
| C09 | C07 | N06 | C08 | 117.5° | 120.3° |
| C09 | C07 | N06 | H4 | 123.2° | 119.9° |
| C09 | C07 | N06 | C11 | 107.7° | 84.7° |
| C09 | C07 | C08 | H4 | 117.7° | 120.2° |
| C09 | C07 | C08 | S01 | 19.1° | 24.9° |
| C07 | C09 | C10 | H1 | 151.1° | 179.9° |
| C09 | C07 | N06 | H3 | 72.3° | 95.2° |
| C09 | C07 | C08 | H5 | 99.8° | 92.8° |
| C09 | C07 | C08 | H6 | 138.1° | 142.5° |
| C10 | S01 | O03 | C08 | 117.3° | 104.2° |
| C10 | S01 | O03 | O02 | 113.0° | 120.3° |
| C10 | S01 | C08 | C07 | 1.5° | 22.5° |
| C10 | S01 | C08 | O02 | 110.4° | 109.8° |
| C10 | S01 | C08 | H5 | 117.5° | 95.1° |
| C10 | S01 | C08 | H6 | 120.4° | 140.1° |
| S01 | C10 | C09 | H7 | 151.1° | 179.7° |
| C12 | O04 | C11 | N06 | 131.4° | 180.0° |
| C12 | O04 | C11 | O05 | 46.7° | 0.1° |
| O04 | C12 | H9 | H10 | 120.0° | 120.0° |
| O04 | C12 | H9 | H11 | 120.0° | 119.9° |
| O04 | C12 | H10 | H11 | 120.0° | 120.1° |
| O04 | C11 | N06 | C07 | 63.2° | 180.0° |
| O04 | C11 | N06 | O05 | 177.9° | 179.9° |
| O04 | C11 | N06 | H3 | 116.8° | 0.1° |
| C11 | O04 | C12 | H9 | 180.0° | 180.0° |
| C11 | O04 | C12 | H10 | 60.0° | 60.0° |
| C11 | O04 | C12 | H11 | 60.0° | 60.1° |
| O03 | S01 | C08 | C07 | 118.2° | 87.3° |
| O03 | S01 | C08 | O02 | 132.9° | 140.4° |
| O03 | S01 | C10 | H1 | 80.9° | 79.6° |
| O03 | S01 | C08 | H5 | 0.8° | 155.1° |
| O03 | S01 | C08 | H6 | 122.8° | 30.3° |
| C07 | N06 | C11 | H3 | 180.0° | 179.9° |
| N06 | C07 | C08 | H4 | 121.9° | 119.8° |
| C07 | N06 | C11 | O05 | 114.7° | 0.1° |
| N06 | C07 | C08 | S01 | 139.5° | 95.0° |
| N06 | C07 | C08 | H5 | 20.6° | 147.3° |
| N06 | C07 | C08 | H6 | 101.5° | 22.6° |
| N06 | C07 | C09 | H7 | 32.8° | 78.6° |
| C11 | N06 | C07 | C08 | 134.8° | 155.0° |
| C11 | N06 | C07 | H4 | 15.5° | 35.2° |
| C07 | C08 | S01 | H5 | 119.0° | 117.6° |
| C07 | C08 | S01 | H6 | 119.0° | 117.6° |
| C07 | C08 | S01 | O02 | 108.9° | 132.3° |
| C08 | C07 | N06 | H3 | 45.2° | 25.1° |
| C07 | C08 | H5 | H6 | 122.9° | 124.8° |
| C08 | C07 | C09 | H7 | 148.3° | 161.4° |
| O05 | C11 | N06 | H3 | 65.3° | 180.0° |
| C08 | S01 | C10 | H1 | 162.3° | 165.7° |
| S01 | C08 | C07 | H4 | 98.5° | 145.1° |
| S01 | C08 | H5 | H6 | 123.0° | 124.8° |
| O02 | S01 | C10 | H1 | 43.8° | 51.0° |
| O02 | S01 | C08 | H5 | 132.1° | 14.7° |
| O02 | S01 | C08 | H6 | 10.1° | 110.1° |
| H1 | C10 | C09 | H7 | 28.9° | 0.5° |
| H3 | N06 | C07 | H4 | 164.5° | 144.9° |
| H4 | C07 | C08 | H5 | 142.5° | 27.5° |
| H4 | C07 | C08 | H6 | 20.4° | 97.3° |
| H4 | C07 | C09 | H7 | 93.2° | 41.2° |
| H9 | C12 | H10 | H11 | 120.0° | 120.0° |
