ES6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.22Å | 1.22Å | |
| C02 | O03 | sing | 1.35Å | 1.23Å | |
| C02 | C04 | sing | 1.47Å | 1.40Å | |
| C04 | C05 | doub | 1.39Å | 1.42Å | |
| C04 | C09 | sing | 1.42Å | 1.42Å | |
| C05 | C06 | sing | 1.39Å | 1.41Å | |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C06 | C07 | doub | 1.36Å | 1.40Å | |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C07 | N08 | sing | 1.35Å | 1.35Å | |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| N08 | C09 | sing | 1.35Å | 1.36Å | |
| N08 | HN08 | sing | 0.97Å | 1.00Å | |
| C09 | O10 | doub | 1.22Å | 1.25Å | |
| H5 | O03 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | O03 | 113.9° | 120.0° |
| O01 | C02 | C04 | 122.6° | 120.0° |
| O03 | C02 | C04 | 123.6° | 120.0° |
| C02 | O03 | H5 | 109.5° | 117.0° |
| C02 | C04 | C05 | 120.7° | 120.6° |
| C02 | C04 | C09 | 123.0° | 120.6° |
| C05 | C04 | C09 | 116.3° | 118.8° |
| C04 | C05 | C06 | 121.4° | 118.9° |
| C04 | C05 | H05 | 119.3° | 120.6° |
| C04 | C09 | N08 | 121.0° | 119.8° |
| C04 | C09 | O10 | 123.0° | 120.1° |
| C06 | C05 | H05 | 119.3° | 120.5° |
| C05 | C06 | C07 | 118.9° | 120.2° |
| C05 | C06 | H06 | 120.5° | 119.9° |
| C07 | C06 | H06 | 120.5° | 119.9° |
| C06 | C07 | N08 | 119.8° | 121.2° |
| C06 | C07 | H07 | 120.1° | 119.4° |
| N08 | C07 | H07 | 120.1° | 119.3° |
| C07 | N08 | C09 | 122.6° | 121.0° |
| C07 | N08 | HN08 | 118.7° | 119.5° |
| C09 | N08 | HN08 | 118.7° | 119.4° |
| N08 | C09 | O10 | 116.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | O03 | C04 | 180.0° | 179.6° |
| O01 | C02 | C04 | C05 | 180.0° | 0.1° |
| O01 | C02 | C04 | C09 | 0.0° | 179.7° |
| O01 | C02 | O03 | H5 | 0.0° | 0.1° |
| O03 | C02 | C04 | C05 | 0.0° | 179.7° |
| O03 | C02 | C04 | C09 | 180.0° | 0.7° |
| C02 | C04 | C05 | C09 | 180.0° | 179.6° |
| C02 | C04 | C05 | C06 | 180.0° | 180.0° |
| C02 | C04 | C05 | H05 | 0.0° | 0.1° |
| C02 | C04 | C09 | N08 | 180.0° | 179.8° |
| C02 | C04 | C09 | O10 | 0.0° | 0.1° |
| C04 | C02 | O03 | H5 | 180.0° | 179.8° |
| C04 | C05 | C06 | H05 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 0.0° | 0.0° |
| C04 | C05 | C06 | H06 | 180.0° | 180.0° |
| C05 | C04 | C09 | N08 | 0.0° | 0.6° |
| C05 | C04 | C09 | O10 | 180.0° | 179.7° |
| C09 | C04 | C05 | C06 | 0.0° | 0.3° |
| C09 | C04 | C05 | H05 | 180.0° | 179.8° |
| C04 | C09 | N08 | C07 | 0.0° | 0.6° |
| C04 | C09 | N08 | O10 | 180.0° | 179.6° |
| C04 | C09 | N08 | HN08 | 180.0° | 179.7° |
| C05 | C06 | C07 | H06 | 180.0° | 180.0° |
| C05 | C06 | C07 | N08 | 0.0° | 0.0° |
| C05 | C06 | C07 | H07 | 180.0° | 180.0° |
| H05 | C05 | C06 | C07 | 180.0° | 180.0° |
| H05 | C05 | C06 | H06 | 0.0° | 0.0° |
| C06 | C07 | N08 | H07 | 180.0° | 179.9° |
| C06 | C07 | N08 | C09 | 0.0° | 0.4° |
| C06 | C07 | N08 | HN08 | 180.0° | 180.0° |
| H06 | C06 | C07 | N08 | 180.0° | 180.0° |
| H06 | C06 | C07 | H07 | 0.0° | 0.0° |
| C07 | N08 | C09 | HN08 | 180.0° | 179.6° |
| C07 | N08 | C09 | O10 | 180.0° | 179.7° |
| H07 | C07 | N08 | C09 | 180.0° | 179.7° |
| H07 | C07 | N08 | HN08 | 0.0° | 0.1° |
| HN08 | N08 | C09 | O10 | 0.0° | 0.1° |
