PQS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O14 | C13 | doub | 1.21Å | 1.26Å | |
| C13 | O15 | sing | 1.35Å | 1.25Å | |
| C13 | C10 | sing | 1.48Å | 1.51Å | |
| C09 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.38Å | Aromatic |
| C08 | C07 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C07 | C03 | sing | 1.48Å | 1.53Å | |
| N04 | C05 | doub | 1.32Å | 1.32Å | Aromatic |
| N04 | C03 | sing | 1.33Å | 1.31Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.39Å | 1.38Å | Aromatic |
| C06 | C01 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.08Å | 1.08Å | |
| C02 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.08Å | 1.08Å | |
| C09 | H8 | sing | 1.08Å | 1.08Å | |
| O15 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O14 | C13 | O15 | 122.9° | 120.0° |
| O14 | C13 | C10 | 116.3° | 120.0° |
| O15 | C13 | C10 | 120.8° | 120.0° |
| C13 | O15 | H9 | 109.5° | 116.9° |
| C13 | C10 | C09 | 117.9° | 120.0° |
| C13 | C10 | C11 | 120.0° | 120.0° |
| C10 | C09 | C08 | 119.0° | 120.0° |
| C09 | C10 | C11 | 122.1° | 119.9° |
| C10 | C09 | H8 | 120.5° | 120.0° |
| C09 | C08 | C07 | 119.2° | 120.0° |
| C09 | C08 | H7 | 120.4° | 120.0° |
| C08 | C09 | H8 | 120.5° | 120.0° |
| C10 | C11 | C12 | 118.7° | 120.0° |
| C10 | C11 | H1 | 120.6° | 120.0° |
| C08 | C07 | C12 | 121.7° | 120.1° |
| C08 | C07 | C03 | 116.7° | 119.9° |
| C07 | C08 | H7 | 120.4° | 120.0° |
| C11 | C12 | C07 | 119.3° | 120.0° |
| C12 | C11 | H1 | 120.6° | 120.0° |
| C11 | C12 | H2 | 120.4° | 119.9° |
| C12 | C07 | C03 | 121.4° | 120.0° |
| C07 | C12 | H2 | 120.3° | 120.1° |
| C07 | C03 | N04 | 122.8° | 119.7° |
| C07 | C03 | C02 | 114.6° | 119.8° |
| C05 | N04 | C03 | 119.5° | 121.6° |
| N04 | C05 | C06 | 122.4° | 120.9° |
| N04 | C05 | H5 | 118.8° | 119.5° |
| N04 | C03 | C02 | 122.5° | 120.5° |
| C05 | C06 | C01 | 118.8° | 119.3° |
| C06 | C05 | H5 | 118.8° | 119.5° |
| C05 | C06 | H6 | 120.6° | 120.3° |
| C03 | C02 | C01 | 118.9° | 119.0° |
| C03 | C02 | H4 | 120.6° | 120.5° |
| C02 | C01 | C06 | 117.9° | 118.5° |
| C02 | C01 | H3 | 121.0° | 120.7° |
| C01 | C02 | H4 | 120.6° | 120.5° |
| C06 | C01 | H3 | 121.0° | 120.8° |
| C01 | C06 | H6 | 120.6° | 120.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O14 | C13 | O15 | C10 | 177.0° | 180.0° |
| O14 | C13 | C10 | C09 | 21.6° | 179.7° |
| O14 | C13 | C10 | C11 | 157.6° | 0.0° |
| O14 | C13 | O15 | H9 | 0.0° | 0.0° |
| O15 | C13 | C10 | C09 | 161.2° | 0.3° |
| O15 | C13 | C10 | C11 | 19.6° | 180.0° |
| C13 | C10 | C09 | C11 | 179.2° | 179.7° |
| C13 | C10 | C09 | C08 | 179.7° | 179.8° |
| C13 | C10 | C11 | C12 | 179.3° | 180.0° |
| C13 | C10 | C11 | H1 | 0.7° | 0.0° |
| C13 | C10 | C09 | H8 | 0.3° | 0.4° |
| C10 | C13 | O15 | H9 | 177.0° | 180.0° |
| C10 | C09 | C08 | H8 | 180.0° | 179.4° |
| C10 | C09 | C08 | C07 | 0.1° | 0.6° |
| C09 | C10 | C11 | C12 | 0.1° | 0.3° |
| C09 | C10 | C11 | H1 | 179.8° | 179.7° |
| C10 | C09 | C08 | H7 | 179.9° | 179.7° |
| C08 | C09 | C10 | C11 | 0.5° | 0.6° |
| C09 | C08 | C07 | H7 | 180.0° | 179.7° |
| C09 | C08 | C07 | C12 | 1.1° | 0.3° |
| C09 | C08 | C07 | C03 | 176.8° | 179.7° |
| C10 | C11 | C12 | H1 | 180.0° | 180.0° |
| C10 | C11 | C12 | C07 | 0.8° | 0.1° |
| C10 | C11 | C12 | H2 | 179.2° | 180.0° |
| C11 | C10 | C09 | H8 | 179.5° | 180.0° |
| C08 | C07 | C12 | C11 | 1.4° | 0.1° |
| C08 | C07 | C12 | C03 | 175.5° | 179.9° |
| C08 | C07 | C03 | N04 | 60.6° | 179.9° |
| C08 | C07 | C03 | C02 | 114.8° | 0.0° |
| C08 | C07 | C12 | H2 | 178.6° | 180.0° |
| C07 | C08 | C09 | H8 | 179.9° | 180.0° |
| C11 | C12 | C07 | H2 | 180.0° | 179.9° |
| C11 | C12 | C07 | C03 | 176.9° | 180.0° |
| C12 | C07 | C03 | N04 | 123.7° | 0.0° |
| C12 | C07 | C03 | C02 | 60.9° | 180.0° |
| C07 | C12 | C11 | H1 | 179.2° | 179.9° |
| C12 | C07 | C08 | H7 | 178.9° | 179.9° |
| C07 | C03 | N04 | C05 | 177.4° | 179.8° |
| C07 | C03 | N04 | C02 | 175.1° | 179.9° |
| C07 | C03 | C02 | C01 | 178.3° | 180.0° |
| C03 | C07 | C12 | H2 | 3.1° | 0.0° |
| C07 | C03 | C02 | H4 | 1.7° | 0.1° |
| C03 | C07 | C08 | H7 | 3.3° | 0.0° |
| N04 | C05 | C06 | H5 | 180.0° | 179.9° |
| C05 | N04 | C03 | C02 | 2.3° | 0.2° |
| N04 | C05 | C06 | C01 | 0.1° | 0.0° |
| N04 | C05 | C06 | H6 | 179.9° | 180.0° |
| C03 | N04 | C05 | C06 | 0.9° | 0.2° |
| N04 | C03 | C02 | C01 | 2.8° | 0.0° |
| N04 | C03 | C02 | H4 | 177.2° | 180.0° |
| C03 | N04 | C05 | H5 | 179.1° | 179.7° |
| C05 | C06 | C01 | C02 | 0.7° | 0.2° |
| C05 | C06 | C01 | H6 | 180.0° | 180.0° |
| C05 | C06 | C01 | H3 | 179.3° | 180.0° |
| C03 | C02 | C01 | H4 | 180.0° | 180.0° |
| C03 | C02 | C01 | C06 | 1.9° | 0.2° |
| C03 | C02 | C01 | H3 | 178.1° | 180.0° |
| C02 | C01 | C06 | H3 | 180.0° | 179.8° |
| C02 | C01 | C06 | H6 | 179.3° | 179.8° |
| C06 | C01 | C02 | H4 | 178.1° | 179.8° |
| C01 | C06 | C05 | H5 | 179.9° | 179.9° |
| H1 | C11 | C12 | H2 | 0.8° | 0.0° |
| H3 | C01 | C02 | H4 | 1.9° | 0.0° |
| H3 | C01 | C06 | H6 | 0.7° | 0.1° |
| H5 | C05 | C06 | H6 | 0.1° | 0.0° |
| H7 | C08 | C09 | H8 | 0.1° | 0.3° |
