A1ES3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C09 | sing | 1.53Å | 1.52Å | |
| C08 | C03 | sing | 1.51Å | 1.51Å | |
| C09 | C10 | sing | 1.51Å | 1.51Å | |
| C02 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | O14 | doub | 1.21Å | 1.26Å | |
| C10 | O15 | sing | 1.34Å | 1.26Å | |
| C04 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.51Å | 1.51Å | |
| F12 | C07 | sing | 1.40Å | 1.34Å | |
| F13 | C07 | sing | 1.40Å | 1.34Å | |
| C07 | F11 | sing | 1.40Å | 1.34Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.08Å | 1.08Å | |
| C05 | H4 | sing | 1.08Å | 1.08Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| O15 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C08 | C03 | 111.9° | 109.5° |
| C08 | C09 | C10 | 110.5° | 109.5° |
| C09 | C08 | H5 | 108.8° | 109.5° |
| C09 | C08 | H6 | 108.9° | 109.4° |
| C08 | C09 | H7 | 109.2° | 109.4° |
| C08 | C09 | H8 | 109.2° | 109.5° |
| C08 | C03 | C02 | 119.5° | 120.0° |
| C08 | C03 | C04 | 120.6° | 120.0° |
| C03 | C08 | H5 | 108.9° | 109.5° |
| C03 | C08 | H6 | 108.9° | 109.5° |
| C09 | C10 | O14 | 119.9° | 120.0° |
| C09 | C10 | O15 | 120.2° | 120.0° |
| C10 | C09 | H7 | 109.2° | 109.5° |
| C10 | C09 | H8 | 109.2° | 109.5° |
| C03 | C02 | C01 | 120.4° | 120.0° |
| C02 | C03 | C04 | 119.8° | 120.0° |
| C03 | C02 | H2 | 119.8° | 120.0° |
| C02 | C01 | C06 | 119.8° | 120.0° |
| C02 | C01 | H1 | 120.1° | 120.0° |
| C01 | C02 | H2 | 119.8° | 120.0° |
| C03 | C04 | C05 | 119.8° | 120.0° |
| C03 | C04 | H3 | 120.1° | 120.0° |
| C01 | C06 | C05 | 120.0° | 119.9° |
| C01 | C06 | C07 | 120.2° | 120.0° |
| C06 | C01 | H1 | 120.1° | 120.0° |
| O14 | C10 | O15 | 119.8° | 120.0° |
| C10 | O15 | H9 | 109.5° | 117.0° |
| C04 | C05 | C06 | 120.2° | 120.0° |
| C05 | C04 | H3 | 120.1° | 120.0° |
| C04 | C05 | H4 | 119.9° | 120.0° |
| C05 | C06 | C07 | 119.9° | 120.0° |
| C06 | C05 | H4 | 119.9° | 120.0° |
| C06 | C07 | F12 | 109.3° | 109.5° |
| C06 | C07 | F13 | 109.0° | 109.5° |
| C06 | C07 | F11 | 109.8° | 109.4° |
| F12 | C07 | F13 | 110.2° | 109.5° |
| F12 | C07 | F11 | 109.7° | 109.5° |
| F13 | C07 | F11 | 108.8° | 109.5° |
| H5 | C08 | H6 | 109.5° | 109.5° |
| H7 | C09 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C08 | C03 | H5 | 120.4° | 120.0° |
| C09 | C08 | C03 | H6 | 120.4° | 119.9° |
| C08 | C09 | C10 | H7 | 120.1° | 119.9° |
| C08 | C09 | C10 | H8 | 120.1° | 120.1° |
| C09 | C08 | C03 | C02 | 76.2° | 90.0° |
| C09 | C08 | C03 | C04 | 103.7° | 90.1° |
| C08 | C09 | C10 | O14 | 82.4° | 0.0° |
| C08 | C09 | C10 | O15 | 97.1° | 179.8° |
| C09 | C08 | H5 | H6 | 118.9° | 120.0° |
| C08 | C09 | H7 | H8 | 119.5° | 120.0° |
| C03 | C08 | C09 | C10 | 56.8° | 180.0° |
| C08 | C03 | C02 | C04 | 179.9° | 179.9° |
| C08 | C03 | C02 | C01 | 179.7° | 180.0° |
| C08 | C03 | C04 | C05 | 179.7° | 180.0° |
| C08 | C03 | C02 | H2 | 0.3° | 0.0° |
| C08 | C03 | C04 | H3 | 0.2° | 0.0° |
| C03 | C08 | H5 | H6 | 118.9° | 120.0° |
| C03 | C08 | C09 | H7 | 177.0° | 60.0° |
| C03 | C08 | C09 | H8 | 63.3° | 60.0° |
| C09 | C10 | O14 | O15 | 179.5° | 179.7° |
| C10 | C09 | C08 | H5 | 177.2° | 60.0° |
| C10 | C09 | C08 | H6 | 63.5° | 60.0° |
| C10 | C09 | H7 | H8 | 119.5° | 120.0° |
| C09 | C10 | O15 | H9 | 179.6° | 179.8° |
| C03 | C02 | C01 | H2 | 180.0° | 180.0° |
| C03 | C02 | C01 | C06 | 0.2° | 0.1° |
| C02 | C03 | C04 | C05 | 0.1° | 0.1° |
| C03 | C02 | C01 | H1 | 179.8° | 179.7° |
| C02 | C03 | C04 | H3 | 179.9° | 180.0° |
| C02 | C03 | C08 | H5 | 44.1° | 150.0° |
| C02 | C03 | C08 | H6 | 163.4° | 30.0° |
| C01 | C02 | C03 | C04 | 0.2° | 0.1° |
| C02 | C01 | C06 | H1 | 180.0° | 179.8° |
| C02 | C01 | C06 | C05 | 0.1° | 0.1° |
| C02 | C01 | C06 | C07 | 179.8° | 179.7° |
| C03 | C04 | C05 | H3 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.0° | 0.0° |
| C04 | C03 | C02 | H2 | 179.8° | 179.9° |
| C03 | C04 | C05 | H4 | 180.0° | 180.0° |
| C04 | C03 | C08 | H5 | 136.0° | 29.9° |
| C04 | C03 | C08 | H6 | 16.7° | 149.9° |
| C01 | C06 | C05 | C04 | 0.0° | 0.0° |
| C01 | C06 | C05 | C07 | 179.9° | 179.6° |
| C01 | C06 | C07 | F12 | 8.3° | 150.0° |
| C01 | C06 | C07 | F13 | 128.8° | 29.9° |
| C01 | C06 | C07 | F11 | 112.1° | 90.0° |
| C06 | C01 | C02 | H2 | 179.8° | 179.9° |
| C01 | C06 | C05 | H4 | 180.0° | 180.0° |
| O14 | C10 | C09 | H7 | 37.7° | 120.0° |
| O14 | C10 | C09 | H8 | 157.4° | 120.0° |
| O14 | C10 | O15 | H9 | 0.0° | 0.0° |
| O15 | C10 | C09 | H7 | 142.8° | 60.3° |
| O15 | C10 | C09 | H8 | 23.0° | 59.7° |
| C04 | C05 | C06 | H4 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 179.8° | 179.6° |
| C05 | C06 | C07 | F12 | 171.6° | 29.6° |
| C05 | C06 | C07 | F13 | 51.1° | 149.7° |
| C05 | C06 | C07 | F11 | 68.1° | 90.4° |
| C05 | C06 | C01 | H1 | 179.9° | 179.7° |
| C06 | C05 | C04 | H3 | 180.0° | 180.0° |
| C06 | C07 | F12 | F13 | 119.8° | 120.0° |
| C06 | C07 | F12 | F11 | 120.5° | 119.9° |
| C06 | C07 | F13 | F11 | 119.8° | 119.9° |
| C07 | C06 | C01 | H1 | 0.2° | 0.1° |
| C07 | C06 | C05 | H4 | 0.2° | 0.4° |
| F12 | C07 | F13 | F11 | 120.3° | 120.0° |
| H1 | C01 | C02 | H2 | 0.2° | 0.3° |
| H3 | C04 | C05 | H4 | 0.0° | 0.0° |
| H5 | C08 | C09 | H7 | 62.7° | 60.0° |
| H5 | C08 | C09 | H8 | 57.1° | 180.0° |
| H6 | C08 | C09 | H7 | 56.6° | 180.0° |
| H6 | C08 | C09 | H8 | 176.3° | 60.0° |
