A1EG2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.39Å | 1.38Å | Aromatic |
| C01 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C01 | C07 | sing | 1.51Å | 1.52Å | |
| C02 | C04 | sing | 1.39Å | 1.38Å | Aromatic |
| C02 | O03 | sing | 1.36Å | 1.40Å | |
| C03 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | O04 | sing | 1.36Å | 1.40Å | |
| C05 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C08 | sing | 1.53Å | 1.53Å | |
| C08 | C09 | sing | 1.51Å | 1.52Å | |
| C09 | O01 | doub | 1.21Å | 1.26Å | |
| C09 | O02 | sing | 1.34Å | 1.26Å | |
| C03 | H01 | sing | 1.08Å | 1.08Å | |
| C05 | H02 | sing | 1.08Å | 1.08Å | |
| C06 | H03 | sing | 1.08Å | 1.08Å | |
| C07 | H04 | sing | 1.09Å | 1.10Å | |
| C07 | H05 | sing | 1.09Å | 1.10Å | |
| C08 | H07 | sing | 1.09Å | 1.10Å | |
| C08 | H06 | sing | 1.09Å | 1.10Å | |
| O02 | H1 | sing | 0.97Å | 0.95Å | |
| O03 | H08 | sing | 0.97Å | 0.95Å | |
| O04 | H09 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C03 | 120.1° | 120.1° |
| C02 | C01 | C07 | 119.9° | 120.0° |
| C01 | C02 | C04 | 120.0° | 119.8° |
| C01 | C02 | O03 | 120.1° | 120.1° |
| C03 | C01 | C07 | 120.0° | 120.0° |
| C01 | C03 | C05 | 119.9° | 120.1° |
| C01 | C03 | H01 | 120.0° | 119.9° |
| C01 | C07 | C08 | 109.7° | 109.5° |
| C01 | C07 | H04 | 109.4° | 109.4° |
| C01 | C07 | H05 | 109.4° | 109.5° |
| C04 | C02 | O03 | 119.9° | 120.1° |
| C02 | C04 | C06 | 120.0° | 119.8° |
| C02 | C04 | O04 | 119.9° | 120.1° |
| C02 | O03 | H08 | 109.5° | 114.0° |
| C03 | C05 | C06 | 120.1° | 120.2° |
| C05 | C03 | H01 | 120.1° | 120.0° |
| C03 | C05 | H02 | 120.0° | 119.9° |
| C06 | C04 | O04 | 120.1° | 120.1° |
| C04 | C06 | C05 | 119.9° | 120.0° |
| C04 | C06 | H03 | 120.1° | 120.0° |
| C04 | O04 | H09 | 109.5° | 114.0° |
| C06 | C05 | H02 | 119.9° | 119.9° |
| C05 | C06 | H03 | 120.1° | 120.0° |
| C07 | C08 | C09 | 109.0° | 109.5° |
| C08 | C07 | H04 | 109.4° | 109.5° |
| C08 | C07 | H05 | 109.4° | 109.5° |
| C07 | C08 | H07 | 109.6° | 109.5° |
| C07 | C08 | H06 | 109.6° | 109.5° |
| C08 | C09 | O01 | 120.1° | 120.0° |
| C08 | C09 | O02 | 119.8° | 120.0° |
| C09 | C08 | H07 | 109.6° | 109.4° |
| C09 | C08 | H06 | 109.6° | 109.4° |
| O01 | C09 | O02 | 120.1° | 120.0° |
| C09 | O02 | H1 | 109.5° | 117.0° |
| H04 | C07 | H05 | 109.5° | 109.5° |
| H07 | C08 | H06 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C03 | C07 | 180.0° | 179.7° |
| C01 | C02 | C04 | O03 | 179.9° | 180.0° |
| C02 | C01 | C03 | C05 | 0.2° | 0.0° |
| C01 | C02 | C04 | C06 | 0.0° | 0.0° |
| C01 | C02 | C04 | O04 | 179.9° | 180.0° |
| C02 | C01 | C07 | C08 | 145.6° | 85.0° |
| C02 | C01 | C03 | H01 | 179.8° | 180.0° |
| C02 | C01 | C07 | H04 | 25.5° | 155.0° |
| C02 | C01 | C07 | H05 | 94.4° | 35.0° |
| C01 | C02 | O03 | H08 | 180.0° | 90.0° |
| C03 | C01 | C02 | C04 | 0.0° | 0.0° |
| C03 | C01 | C02 | O03 | 179.9° | 180.0° |
| C01 | C03 | C05 | H01 | 180.0° | 180.0° |
| C01 | C03 | C05 | C06 | 0.4° | 0.0° |
| C03 | C01 | C07 | C08 | 34.4° | 95.3° |
| C01 | C03 | C05 | H02 | 179.6° | 180.0° |
| C03 | C01 | C07 | H04 | 154.5° | 24.7° |
| C03 | C01 | C07 | H05 | 85.6° | 144.7° |
| C07 | C01 | C02 | C04 | 180.0° | 179.7° |
| C07 | C01 | C02 | O03 | 0.1° | 0.3° |
| C07 | C01 | C03 | C05 | 179.8° | 179.7° |
| C01 | C07 | C08 | H04 | 120.0° | 120.0° |
| C01 | C07 | C08 | H05 | 120.0° | 120.0° |
| C01 | C07 | C08 | C09 | 168.0° | 180.0° |
| C07 | C01 | C03 | H01 | 0.2° | 0.3° |
| C01 | C07 | H04 | H05 | 119.9° | 120.0° |
| C01 | C07 | C08 | H07 | 72.1° | 60.0° |
| C01 | C07 | C08 | H06 | 48.1° | 60.0° |
| C02 | C04 | C06 | O04 | 179.9° | 180.0° |
| C02 | C04 | C06 | C05 | 0.1° | 0.0° |
| C02 | C04 | C06 | H03 | 179.9° | 179.9° |
| C04 | C02 | O03 | H08 | 0.1° | 90.0° |
| C02 | C04 | O04 | H09 | 180.0° | 90.0° |
| O03 | C02 | C04 | C06 | 179.9° | 180.0° |
| O03 | C02 | C04 | O04 | 0.0° | 0.0° |
| C03 | C05 | C06 | C04 | 0.3° | 0.0° |
| C03 | C05 | C06 | H02 | 180.0° | 180.0° |
| C03 | C05 | C06 | H03 | 179.7° | 180.0° |
| C04 | C06 | C05 | H03 | 180.0° | 179.9° |
| C04 | C06 | C05 | H02 | 179.7° | 180.0° |
| C06 | C04 | O04 | H09 | 0.1° | 90.0° |
| O04 | C04 | C06 | C05 | 179.8° | 180.0° |
| O04 | C04 | C06 | H03 | 0.2° | 0.1° |
| C06 | C05 | C03 | H01 | 179.6° | 180.0° |
| C07 | C08 | C09 | H07 | 119.9° | 120.0° |
| C07 | C08 | C09 | H06 | 119.9° | 120.0° |
| C07 | C08 | C09 | O01 | 72.5° | 0.1° |
| C07 | C08 | C09 | O02 | 107.4° | 180.0° |
| C08 | C07 | H04 | H05 | 119.9° | 120.0° |
| C07 | C08 | H07 | H06 | 120.2° | 120.1° |
| C08 | C09 | O01 | O02 | 179.8° | 179.9° |
| C09 | C08 | C07 | H04 | 47.9° | 60.0° |
| C09 | C08 | C07 | H05 | 72.0° | 60.0° |
| C09 | C08 | H07 | H06 | 120.2° | 120.0° |
| C08 | C09 | O02 | H1 | 179.8° | 180.0° |
| O01 | C09 | C08 | H07 | 167.6° | 120.0° |
| O01 | C09 | C08 | H06 | 47.5° | 120.0° |
| O01 | C09 | O02 | H1 | 0.0° | 0.1° |
| O02 | C09 | C08 | H07 | 12.5° | 60.1° |
| O02 | C09 | C08 | H06 | 132.7° | 60.0° |
| H01 | C03 | C05 | H02 | 0.4° | 0.0° |
| H02 | C05 | C06 | H03 | 0.3° | 0.1° |
| H04 | C07 | C08 | H07 | 167.9° | 180.0° |
| H04 | C07 | C08 | H06 | 72.0° | 59.9° |
| H05 | C07 | C08 | H07 | 48.0° | 60.0° |
| H05 | C07 | C08 | H06 | 168.1° | 180.0° |
