EJD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.22Å | 1.26Å | |
| C02 | O03 | sing | 1.35Å | 1.25Å | |
| C02 | C04 | sing | 1.47Å | 1.51Å | |
| C09 | C04 | doub | 1.40Å | 1.38Å | Aromatic |
| C09 | C08 | sing | 1.37Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.39Å | Aromatic |
| C08 | C07 | doub | 1.40Å | 1.38Å | Aromatic |
| C05 | C06 | doub | 1.37Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.40Å | 1.39Å | Aromatic |
| C07 | C10 | sing | 1.48Å | 1.50Å | |
| C11 | C10 | doub | 1.35Å | 1.40Å | Aromatic |
| C11 | S12 | sing | 1.71Å | 1.68Å | Aromatic |
| C10 | C14 | sing | 1.40Å | 1.45Å | Aromatic |
| S12 | C13 | sing | 1.76Å | 1.67Å | Aromatic |
| C14 | C13 | doub | 1.33Å | 1.41Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.08Å | 1.08Å | |
| C08 | H4 | sing | 1.08Å | 1.08Å | |
| C09 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| O03 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | O03 | 120.8° | 120.0° |
| O01 | C02 | C04 | 118.2° | 120.0° |
| O03 | C02 | C04 | 120.4° | 120.0° |
| C02 | O03 | H8 | 109.5° | 117.0° |
| C02 | C04 | C09 | 118.2° | 120.1° |
| C02 | C04 | C05 | 120.7° | 120.0° |
| C04 | C09 | C08 | 119.4° | 120.0° |
| C09 | C04 | C05 | 120.9° | 119.9° |
| C04 | C09 | H5 | 120.3° | 120.0° |
| C09 | C08 | C07 | 120.1° | 120.0° |
| C09 | C08 | H4 | 120.0° | 120.0° |
| C08 | C09 | H5 | 120.3° | 120.1° |
| C04 | C05 | C06 | 119.6° | 120.0° |
| C04 | C05 | H2 | 120.2° | 120.0° |
| C08 | C07 | C06 | 121.0° | 120.1° |
| C08 | C07 | C10 | 115.8° | 120.0° |
| C07 | C08 | H4 | 120.0° | 120.0° |
| C05 | C06 | C07 | 119.0° | 120.0° |
| C06 | C05 | H2 | 120.2° | 120.0° |
| C05 | C06 | H3 | 120.5° | 120.0° |
| C06 | C07 | C10 | 122.9° | 120.0° |
| C07 | C06 | H3 | 120.5° | 120.0° |
| C07 | C10 | C11 | 128.6° | 122.9° |
| C07 | C10 | C14 | 117.2° | 122.9° |
| C10 | C11 | S12 | 105.2° | 110.5° |
| C11 | C10 | C14 | 113.8° | 114.2° |
| C10 | C11 | H6 | 127.4° | 124.7° |
| C11 | S12 | C13 | 101.6° | 91.7° |
| S12 | C11 | H6 | 127.4° | 124.7° |
| C10 | C14 | C13 | 114.7° | 113.8° |
| C10 | C14 | H7 | 122.6° | 123.1° |
| S12 | C13 | C14 | 104.6° | 109.8° |
| S12 | C13 | H1 | 127.7° | 125.1° |
| C14 | C13 | H1 | 127.7° | 125.1° |
| C13 | C14 | H7 | 122.7° | 123.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | O03 | C04 | 171.8° | 180.0° |
| O01 | C02 | C04 | C09 | 15.3° | 179.7° |
| O01 | C02 | C04 | C05 | 160.3° | 0.0° |
| O01 | C02 | O03 | H8 | 0.0° | 0.0° |
| O03 | C02 | C04 | C09 | 172.7° | 0.3° |
| O03 | C02 | C04 | C05 | 11.8° | 180.0° |
| C02 | C04 | C09 | C05 | 175.6° | 179.7° |
| C02 | C04 | C09 | C08 | 176.9° | 179.8° |
| C02 | C04 | C05 | C06 | 177.1° | 180.0° |
| C02 | C04 | C05 | H2 | 2.9° | 0.1° |
| C02 | C04 | C09 | H5 | 3.1° | 0.1° |
| C04 | C02 | O03 | H8 | 171.8° | 180.0° |
| C04 | C09 | C08 | H5 | 180.0° | 179.7° |
| C04 | C09 | C08 | C07 | 0.5° | 0.5° |
| C09 | C04 | C05 | C06 | 1.7° | 0.3° |
| C09 | C04 | C05 | H2 | 178.3° | 179.8° |
| C04 | C09 | C08 | H4 | 179.5° | 179.7° |
| C08 | C09 | C04 | C05 | 1.4° | 0.5° |
| C09 | C08 | C07 | H4 | 180.0° | 179.8° |
| C09 | C08 | C07 | C06 | 2.2° | 0.2° |
| C09 | C08 | C07 | C10 | 176.1° | 179.8° |
| C04 | C05 | C06 | H2 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 0.0° | 0.1° |
| C04 | C05 | C06 | H3 | 180.0° | 180.0° |
| C05 | C04 | C09 | H5 | 178.6° | 179.7° |
| C08 | C07 | C06 | C05 | 1.9° | 0.0° |
| C08 | C07 | C06 | C10 | 173.5° | 180.0° |
| C08 | C07 | C10 | C11 | 50.0° | 179.7° |
| C08 | C07 | C10 | C14 | 121.9° | 0.0° |
| C08 | C07 | C06 | H3 | 178.1° | 180.0° |
| C07 | C08 | C09 | H5 | 179.5° | 179.8° |
| C05 | C06 | C07 | H3 | 180.0° | 179.9° |
| C05 | C06 | C07 | C10 | 175.4° | 179.9° |
| C06 | C07 | C10 | C11 | 136.2° | 0.3° |
| C06 | C07 | C10 | C14 | 51.9° | 180.0° |
| C07 | C06 | C05 | H2 | 180.0° | 180.0° |
| C06 | C07 | C08 | H4 | 177.8° | 180.0° |
| C07 | C10 | C11 | C14 | 172.1° | 179.7° |
| C07 | C10 | C11 | S12 | 175.1° | 179.7° |
| C07 | C10 | C14 | C13 | 176.6° | 180.0° |
| C10 | C07 | C06 | H3 | 4.7° | 0.0° |
| C10 | C07 | C08 | H4 | 3.9° | 0.1° |
| C07 | C10 | C11 | H6 | 4.9° | 0.3° |
| C07 | C10 | C14 | H7 | 3.3° | 0.0° |
| C10 | C11 | S12 | H6 | 180.0° | 180.0° |
| C10 | C11 | S12 | C13 | 1.6° | 0.2° |
| C11 | C10 | C14 | C13 | 3.5° | 0.3° |
| C11 | C10 | C14 | H7 | 176.4° | 179.8° |
| S12 | C11 | C10 | C14 | 3.0° | 0.0° |
| C11 | S12 | C13 | C14 | 0.3° | 0.3° |
| C11 | S12 | C13 | H1 | 179.7° | 179.9° |
| C10 | C14 | C13 | S12 | 2.1° | 0.4° |
| C10 | C14 | C13 | H7 | 180.0° | 180.0° |
| C10 | C14 | C13 | H1 | 177.9° | 180.0° |
| C14 | C10 | C11 | H6 | 177.0° | 180.0° |
| S12 | C13 | C14 | H1 | 180.0° | 179.6° |
| C13 | S12 | C11 | H6 | 178.4° | 179.8° |
| S12 | C13 | C14 | H7 | 177.9° | 179.6° |
| H1 | C13 | C14 | H7 | 2.1° | 0.1° |
| H2 | C05 | C06 | H3 | 0.0° | 0.1° |
| H4 | C08 | C09 | H5 | 0.5° | 0.0° |
