GJS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O08 | C07 | sing | 1.36Å | 1.40Å | |
| C06 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C09 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| O01 | C02 | doub | 1.22Å | 1.25Å | |
| C09 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| O13 | C11 | doub | 1.21Å | 1.26Å | |
| C04 | C10 | sing | 1.41Å | 1.39Å | Aromatic |
| C04 | C02 | sing | 1.48Å | 1.53Å | |
| C10 | C11 | sing | 1.48Å | 1.54Å | |
| C02 | O03 | sing | 1.35Å | 1.25Å | |
| C11 | O12 | sing | 1.35Å | 1.25Å | |
| C05 | H1 | sing | 1.08Å | 1.08Å | |
| C06 | H2 | sing | 1.08Å | 1.08Å | |
| C09 | H3 | sing | 1.08Å | 1.08Å | |
| O03 | H4 | sing | 0.97Å | 0.95Å | |
| O08 | H5 | sing | 0.97Å | 0.95Å | |
| O12 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O08 | C07 | C06 | 120.0° | 119.8° |
| O08 | C07 | C09 | 119.8° | 119.9° |
| C07 | O08 | H5 | 109.5° | 114.0° |
| C07 | C06 | C05 | 119.9° | 120.3° |
| C06 | C07 | C09 | 120.1° | 120.3° |
| C07 | C06 | H2 | 120.1° | 119.8° |
| C06 | C05 | C04 | 119.7° | 120.1° |
| C06 | C05 | H1 | 120.1° | 120.0° |
| C05 | C06 | H2 | 120.1° | 119.9° |
| C07 | C09 | C10 | 120.3° | 120.0° |
| C07 | C09 | H3 | 119.8° | 120.0° |
| C05 | C04 | C10 | 120.5° | 119.7° |
| C05 | C04 | C02 | 118.7° | 120.2° |
| C04 | C05 | H1 | 120.1° | 119.9° |
| O01 | C02 | C04 | 120.7° | 120.0° |
| O01 | C02 | O03 | 120.0° | 120.0° |
| C09 | C10 | C04 | 119.4° | 119.6° |
| C09 | C10 | C11 | 119.5° | 120.2° |
| C10 | C09 | H3 | 119.8° | 120.0° |
| O13 | C11 | C10 | 121.9° | 120.0° |
| O13 | C11 | O12 | 118.9° | 120.0° |
| C10 | C04 | C02 | 120.9° | 120.1° |
| C04 | C10 | C11 | 121.0° | 120.2° |
| C04 | C02 | O03 | 119.4° | 120.0° |
| C10 | C11 | O12 | 119.2° | 120.0° |
| C02 | O03 | H4 | 109.5° | 117.0° |
| C11 | O12 | H6 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O08 | C07 | C06 | C09 | 179.5° | 179.7° |
| O08 | C07 | C06 | C05 | 179.8° | 180.0° |
| O08 | C07 | C09 | C10 | 179.4° | 179.7° |
| O08 | C07 | C06 | H2 | 0.2° | 0.3° |
| O08 | C07 | C09 | H3 | 0.7° | 0.3° |
| C07 | C06 | C05 | H2 | 180.0° | 179.7° |
| C07 | C06 | C05 | C04 | 0.1° | 0.0° |
| C06 | C07 | C09 | C10 | 0.1° | 0.6° |
| C07 | C06 | C05 | H1 | 179.9° | 179.9° |
| C06 | C07 | C09 | H3 | 179.9° | 180.0° |
| C06 | C07 | O08 | H5 | 180.0° | 90.0° |
| C05 | C06 | C07 | C09 | 0.3° | 0.3° |
| C06 | C05 | C04 | H1 | 180.0° | 179.9° |
| C06 | C05 | C04 | C10 | 0.9° | 0.1° |
| C06 | C05 | C04 | C02 | 179.8° | 180.0° |
| C07 | C09 | C10 | H3 | 180.0° | 179.4° |
| C07 | C09 | C10 | C04 | 0.9° | 0.6° |
| C07 | C09 | C10 | C11 | 179.4° | 179.7° |
| C09 | C07 | C06 | H2 | 179.7° | 180.0° |
| C09 | C07 | O08 | H5 | 0.5° | 89.7° |
| C05 | C04 | C02 | O01 | 119.2° | 124.9° |
| C05 | C04 | C10 | C09 | 1.3° | 0.3° |
| C05 | C04 | C10 | C02 | 179.3° | 180.0° |
| C05 | C04 | C10 | C11 | 179.8° | 180.0° |
| C05 | C04 | C02 | O03 | 60.5° | 55.1° |
| C04 | C05 | C06 | H2 | 179.9° | 179.7° |
| O01 | C02 | C04 | C10 | 60.1° | 55.1° |
| O01 | C02 | C04 | O03 | 179.7° | 180.0° |
| O01 | C02 | O03 | H4 | 0.0° | 0.1° |
| C09 | C10 | C11 | O13 | 46.6° | 173.8° |
| C09 | C10 | C04 | C11 | 178.5° | 179.7° |
| C09 | C10 | C04 | C02 | 179.5° | 179.7° |
| C09 | C10 | C11 | O12 | 132.8° | 6.2° |
| O13 | C11 | C10 | C04 | 134.9° | 5.9° |
| O13 | C11 | C10 | O12 | 179.4° | 180.0° |
| O13 | C11 | O12 | H6 | 0.0° | 0.1° |
| C10 | C04 | C02 | O03 | 120.2° | 124.9° |
| C04 | C10 | C11 | O12 | 45.7° | 174.2° |
| C10 | C04 | C05 | H1 | 179.1° | 180.0° |
| C04 | C10 | C09 | H3 | 179.1° | 180.0° |
| C02 | C04 | C10 | C11 | 0.9° | 0.0° |
| C02 | C04 | C05 | H1 | 0.2° | 0.1° |
| C04 | C02 | O03 | H4 | 179.7° | 180.0° |
| C11 | C10 | C09 | H3 | 0.5° | 0.3° |
| C10 | C11 | O12 | H6 | 179.4° | 180.0° |
| H1 | C05 | C06 | H2 | 0.1° | 0.4° |
