A1ES1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O04 | C13 | doub | 1.22Å | 1.26Å | |
| O05 | C13 | sing | 1.35Å | 1.26Å | |
| C13 | C10 | sing | 1.47Å | 1.53Å | |
| C10 | C11 | doub | 1.40Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.40Å | 1.40Å | Aromatic |
| O03 | C09 | sing | 1.36Å | 1.40Å | |
| C11 | C12 | sing | 1.36Å | 1.38Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C07 | doub | 1.40Å | 1.37Å | Aromatic |
| C08 | C07 | sing | 1.40Å | 1.39Å | Aromatic |
| C07 | N02 | sing | 1.37Å | 1.46Å | |
| N02 | N01 | doub | 1.29Å | 1.41Å | |
| N01 | C04 | sing | 1.37Å | 1.46Å | |
| C04 | C05 | doub | 1.40Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.40Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C01 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | N03 | sing | 1.48Å | 1.46Å | |
| N03 | O01 | sing | 1.22Å | 1.18Å | |
| N03 | O02 | doub | 1.22Å | 1.18Å | |
| C02 | H01 | sing | 1.08Å | 1.08Å | |
| C03 | H02 | sing | 1.08Å | 1.08Å | |
| C05 | H03 | sing | 1.08Å | 1.08Å | |
| C06 | H04 | sing | 1.08Å | 1.08Å | |
| C08 | H05 | sing | 1.08Å | 1.08Å | |
| C11 | H06 | sing | 1.08Å | 1.08Å | |
| C12 | H07 | sing | 1.08Å | 1.08Å | |
| O03 | H08 | sing | 0.97Å | 0.95Å | |
| O05 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O04 | C13 | O05 | 120.0° | 120.0° |
| O04 | C13 | C10 | 120.7° | 120.0° |
| O05 | C13 | C10 | 119.3° | 120.0° |
| C13 | O05 | H1 | 109.5° | 117.0° |
| C13 | C10 | C11 | 119.1° | 120.0° |
| C13 | C10 | C09 | 121.6° | 120.0° |
| C11 | C10 | C09 | 119.2° | 120.0° |
| C10 | C11 | C12 | 120.1° | 120.2° |
| C10 | C11 | H06 | 119.9° | 119.9° |
| C10 | C09 | O03 | 120.4° | 120.2° |
| C10 | C09 | C08 | 120.0° | 119.7° |
| O03 | C09 | C08 | 119.6° | 120.1° |
| C09 | O03 | H08 | 109.5° | 114.0° |
| C11 | C12 | C07 | 121.4° | 120.3° |
| C12 | C11 | H06 | 119.9° | 120.0° |
| C11 | C12 | H07 | 119.3° | 119.9° |
| C09 | C08 | C07 | 120.0° | 119.8° |
| C09 | C08 | H05 | 120.0° | 120.1° |
| C12 | C07 | C08 | 119.3° | 120.0° |
| C12 | C07 | N02 | 120.0° | 120.0° |
| C07 | C12 | H07 | 119.3° | 119.8° |
| C08 | C07 | N02 | 120.7° | 119.9° |
| C07 | C08 | H05 | 120.0° | 120.1° |
| C07 | N02 | N01 | 118.8° | 120.0° |
| N02 | N01 | C04 | 123.1° | 120.1° |
| N01 | C04 | C05 | 119.1° | 120.2° |
| N01 | C04 | C03 | 121.3° | 120.2° |
| C05 | C04 | C03 | 119.6° | 119.6° |
| C04 | C05 | C06 | 120.1° | 119.9° |
| C04 | C05 | H03 | 120.0° | 120.1° |
| C04 | C03 | C02 | 120.2° | 119.9° |
| C04 | C03 | H02 | 119.9° | 120.1° |
| C05 | C06 | C01 | 120.6° | 120.2° |
| C06 | C05 | H03 | 119.9° | 120.1° |
| C05 | C06 | H04 | 119.7° | 120.0° |
| C03 | C02 | C01 | 119.9° | 120.1° |
| C03 | C02 | H01 | 120.0° | 119.9° |
| C02 | C03 | H02 | 119.9° | 120.1° |
| C06 | C01 | C02 | 119.5° | 120.3° |
| C06 | C01 | N03 | 119.1° | 119.9° |
| C01 | C06 | H04 | 119.7° | 119.8° |
| C02 | C01 | N03 | 121.3° | 119.8° |
| C01 | C02 | H01 | 120.0° | 120.0° |
| C01 | N03 | O01 | 119.4° | 120.0° |
| C01 | N03 | O02 | 121.2° | 120.0° |
| O01 | N03 | O02 | 119.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O04 | C13 | O05 | C10 | 179.9° | 179.9° |
| O04 | C13 | C10 | C11 | 125.7° | 179.9° |
| O04 | C13 | C10 | C09 | 54.3° | 0.3° |
| O04 | C13 | O05 | H1 | 0.0° | 0.0° |
| O05 | C13 | C10 | C11 | 54.4° | 0.0° |
| O05 | C13 | C10 | C09 | 125.6° | 179.7° |
| C13 | C10 | C11 | C09 | 180.0° | 179.7° |
| C13 | C10 | C09 | O03 | 0.2° | 0.3° |
| C13 | C10 | C11 | C12 | 179.8° | 180.0° |
| C13 | C10 | C09 | C08 | 179.8° | 179.7° |
| C13 | C10 | C11 | H06 | 0.2° | 0.3° |
| C10 | C13 | O05 | H1 | 180.0° | 180.0° |
| C11 | C10 | C09 | O03 | 179.8° | 180.0° |
| C10 | C11 | C12 | H06 | 180.0° | 179.7° |
| C11 | C10 | C09 | C08 | 0.2° | 0.0° |
| C10 | C11 | C12 | C07 | 0.1° | 0.5° |
| C10 | C11 | C12 | H07 | 179.9° | 180.0° |
| C10 | C09 | O03 | C08 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 0.2° | 0.3° |
| C10 | C09 | C08 | C07 | 0.0° | 0.0° |
| C10 | C09 | C08 | H05 | 179.9° | 180.0° |
| C09 | C10 | C11 | H06 | 179.8° | 180.0° |
| C10 | C09 | O03 | H08 | 180.0° | 90.0° |
| O03 | C09 | C08 | C07 | 179.9° | 180.0° |
| O03 | C09 | C08 | H05 | 0.1° | 0.0° |
| C11 | C12 | C07 | H07 | 180.0° | 179.5° |
| C11 | C12 | C07 | C08 | 0.1° | 0.5° |
| C11 | C12 | C07 | N02 | 180.0° | 179.8° |
| C09 | C08 | C07 | C12 | 0.1° | 0.3° |
| C09 | C08 | C07 | H05 | 180.0° | 180.0° |
| C09 | C08 | C07 | N02 | 180.0° | 180.0° |
| C08 | C09 | O03 | H08 | 0.0° | 90.0° |
| C12 | C07 | C08 | N02 | 179.9° | 179.7° |
| C12 | C07 | N02 | N01 | 129.4° | 0.3° |
| C12 | C07 | C08 | H05 | 179.9° | 179.7° |
| C07 | C12 | C11 | H06 | 179.9° | 179.7° |
| C08 | C07 | N02 | N01 | 50.7° | 180.0° |
| C08 | C07 | C12 | H07 | 179.9° | 180.0° |
| C07 | N02 | N01 | C04 | 167.9° | 180.0° |
| N02 | C07 | C08 | H05 | 0.0° | 0.0° |
| N02 | C07 | C12 | H07 | 0.0° | 0.2° |
| N02 | N01 | C04 | C05 | 116.3° | 180.0° |
| N02 | N01 | C04 | C03 | 64.9° | 0.2° |
| N01 | C04 | C05 | C03 | 178.8° | 179.8° |
| N01 | C04 | C05 | C06 | 179.1° | 180.0° |
| N01 | C04 | C03 | C02 | 179.2° | 179.8° |
| N01 | C04 | C03 | H02 | 0.8° | 0.2° |
| N01 | C04 | C05 | H03 | 0.9° | 0.2° |
| C04 | C05 | C06 | H03 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 0.4° | 0.1° |
| C04 | C05 | C06 | C01 | 0.0° | 0.4° |
| C05 | C04 | C03 | H02 | 179.6° | 180.0° |
| C04 | C05 | C06 | H04 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.3° | 0.1° |
| C04 | C03 | C02 | H02 | 180.0° | 180.0° |
| C04 | C03 | C02 | C01 | 0.3° | 0.0° |
| C04 | C03 | C02 | H01 | 179.7° | 180.0° |
| C03 | C04 | C05 | H03 | 179.7° | 180.0° |
| C05 | C06 | C01 | H04 | 180.0° | 179.6° |
| C05 | C06 | C01 | C02 | 0.2° | 0.4° |
| C05 | C06 | C01 | N03 | 179.7° | 179.8° |
| C03 | C02 | C01 | C06 | 0.0° | 0.2° |
| C03 | C02 | C01 | H01 | 180.0° | 180.0° |
| C03 | C02 | C01 | N03 | 179.6° | 180.0° |
| C06 | C01 | C02 | N03 | 179.6° | 179.7° |
| C06 | C01 | N03 | O01 | 1.9° | 179.8° |
| C06 | C01 | N03 | O02 | 179.8° | 0.3° |
| C06 | C01 | C02 | H01 | 180.0° | 179.8° |
| C01 | C06 | C05 | H03 | 180.0° | 179.7° |
| C02 | C01 | N03 | O01 | 177.7° | 0.0° |
| C02 | C01 | N03 | O02 | 0.6° | 179.9° |
| C01 | C02 | C03 | H02 | 179.8° | 180.0° |
| C02 | C01 | C06 | H04 | 179.8° | 180.0° |
| C01 | N03 | O01 | O02 | 178.3° | 179.9° |
| N03 | C01 | C02 | H01 | 0.4° | 0.0° |
| N03 | C01 | C06 | H04 | 0.2° | 0.2° |
| H01 | C02 | C03 | H02 | 0.2° | 0.0° |
| H03 | C05 | C06 | H04 | 0.0° | 0.1° |
| H06 | C11 | C12 | H07 | 0.1° | 0.2° |
