PQP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | C02 | doub | 1.21Å | 1.26Å | |
| C14 | C13 | doub | 1.38Å | 1.36Å | Aromatic |
| C14 | C04 | sing | 1.40Å | 1.36Å | Aromatic |
| C12 | N11 | doub | 1.30Å | 1.30Å | Aromatic |
| C12 | N08 | sing | 1.36Å | 1.33Å | Aromatic |
| C13 | C07 | sing | 1.39Å | 1.38Å | Aromatic |
| N11 | C10 | sing | 1.34Å | 1.33Å | Aromatic |
| C02 | C04 | sing | 1.48Å | 1.52Å | |
| C02 | O01 | sing | 1.35Å | 1.24Å | |
| C04 | C05 | doub | 1.40Å | 1.40Å | Aromatic |
| N08 | C07 | sing | 1.40Å | 1.43Å | |
| N08 | C09 | sing | 1.37Å | 1.30Å | Aromatic |
| C07 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C09 | doub | 1.35Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C09 | H7 | sing | 1.08Å | 1.08Å | |
| O01 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | C02 | C04 | 116.7° | 120.0° |
| O03 | C02 | O01 | 123.1° | 120.0° |
| C13 | C14 | C04 | 119.5° | 119.9° |
| C14 | C13 | C07 | 120.3° | 120.1° |
| C13 | C14 | H2 | 120.2° | 120.1° |
| C14 | C13 | H3 | 119.8° | 119.9° |
| C14 | C04 | C02 | 113.0° | 120.1° |
| C14 | C04 | C05 | 121.8° | 119.8° |
| C04 | C14 | H2 | 120.3° | 120.1° |
| N11 | C12 | N08 | 109.8° | 108.6° |
| C12 | N11 | C10 | 107.4° | 109.4° |
| N11 | C12 | H4 | 125.1° | 125.7° |
| C12 | N08 | C07 | 119.0° | 126.5° |
| C12 | N08 | C09 | 109.5° | 107.0° |
| N08 | C12 | H4 | 125.1° | 125.7° |
| C13 | C07 | N08 | 111.8° | 119.9° |
| C13 | C07 | C06 | 121.7° | 120.2° |
| C07 | C13 | H3 | 119.9° | 120.0° |
| N11 | C10 | C09 | 107.7° | 108.2° |
| N11 | C10 | H1 | 126.1° | 125.9° |
| C04 | C02 | O01 | 120.2° | 120.0° |
| C02 | C04 | C05 | 125.3° | 120.1° |
| C02 | O01 | H8 | 109.5° | 117.0° |
| C04 | C05 | C06 | 118.9° | 119.9° |
| C04 | C05 | H5 | 120.5° | 120.0° |
| C07 | N08 | C09 | 131.5° | 126.5° |
| N08 | C07 | C06 | 126.2° | 119.9° |
| N08 | C09 | C10 | 105.6° | 106.9° |
| N08 | C09 | H7 | 127.2° | 126.6° |
| C07 | C06 | C05 | 117.7° | 120.1° |
| C07 | C06 | H6 | 121.1° | 120.0° |
| C09 | C10 | H1 | 126.1° | 125.9° |
| C10 | C09 | H7 | 127.2° | 126.5° |
| C06 | C05 | H5 | 120.5° | 120.1° |
| C05 | C06 | H6 | 121.2° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | C02 | C04 | C14 | 9.3° | 0.1° |
| O03 | C02 | C04 | O01 | 176.9° | 180.0° |
| O03 | C02 | C04 | C05 | 170.6° | 179.9° |
| O03 | C02 | O01 | H8 | 0.0° | 0.0° |
| C13 | C14 | C04 | H2 | 180.0° | 179.7° |
| C14 | C13 | C07 | H3 | 180.0° | 180.0° |
| C13 | C14 | C04 | C02 | 179.0° | 180.0° |
| C13 | C14 | C04 | C05 | 1.1° | 0.1° |
| C14 | C13 | C07 | N08 | 177.9° | 180.0° |
| C14 | C13 | C07 | C06 | 3.1° | 0.0° |
| C04 | C14 | C13 | C07 | 2.0° | 0.0° |
| C14 | C04 | C02 | C05 | 179.9° | 179.9° |
| C14 | C04 | C02 | O01 | 167.6° | 180.0° |
| C14 | C04 | C05 | C06 | 1.2° | 0.0° |
| C04 | C14 | C13 | H3 | 178.0° | 179.9° |
| C14 | C04 | C05 | H5 | 178.8° | 180.0° |
| N11 | C12 | N08 | H4 | 180.0° | 179.6° |
| N11 | C12 | N08 | C07 | 179.7° | 180.0° |
| N11 | C12 | N08 | C09 | 0.5° | 0.2° |
| C12 | N11 | C10 | C09 | 1.2° | 0.5° |
| C12 | N11 | C10 | H1 | 178.8° | 179.9° |
| C12 | N08 | C07 | C13 | 42.5° | 0.0° |
| N08 | C12 | N11 | C10 | 1.1° | 0.4° |
| C12 | N08 | C07 | C09 | 179.7° | 179.7° |
| C12 | N08 | C07 | C06 | 132.1° | 179.9° |
| C12 | N08 | C09 | C10 | 0.2° | 0.0° |
| C12 | N08 | C09 | H7 | 179.8° | 180.0° |
| C13 | C07 | N08 | C06 | 174.6° | 179.9° |
| C13 | C07 | N08 | C09 | 137.2° | 179.7° |
| C13 | C07 | C06 | C05 | 3.1° | 0.1° |
| C07 | C13 | C14 | H2 | 178.0° | 179.7° |
| C13 | C07 | C06 | H6 | 176.9° | 180.0° |
| N11 | C10 | C09 | N08 | 0.8° | 0.3° |
| N11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C10 | N11 | C12 | H4 | 178.9° | 180.0° |
| N11 | C10 | C09 | H7 | 179.1° | 179.8° |
| C02 | C04 | C05 | C06 | 178.9° | 179.9° |
| C02 | C04 | C14 | H2 | 1.0° | 0.4° |
| C02 | C04 | C05 | H5 | 1.1° | 0.1° |
| C04 | C02 | O01 | H8 | 176.7° | 180.0° |
| O01 | C02 | C04 | C05 | 12.5° | 0.1° |
| C04 | C05 | C06 | C07 | 2.2° | 0.0° |
| C04 | C05 | C06 | H5 | 180.0° | 180.0° |
| C05 | C04 | C14 | H2 | 178.9° | 179.8° |
| C04 | C05 | C06 | H6 | 177.8° | 179.9° |
| C07 | N08 | C09 | C10 | 179.5° | 179.7° |
| N08 | C07 | C06 | C05 | 177.2° | 180.0° |
| N08 | C07 | C13 | H3 | 2.1° | 0.1° |
| C07 | N08 | C12 | H4 | 0.3° | 0.4° |
| N08 | C07 | C06 | H6 | 2.8° | 0.1° |
| C07 | N08 | C09 | H7 | 0.5° | 0.2° |
| C09 | N08 | C07 | C06 | 48.2° | 0.2° |
| N08 | C09 | C10 | H7 | 180.0° | 179.9° |
| N08 | C09 | C10 | H1 | 179.2° | 180.0° |
| C09 | N08 | C12 | H4 | 179.4° | 179.8° |
| C07 | C06 | C05 | H6 | 180.0° | 179.9° |
| C06 | C07 | C13 | H3 | 176.9° | 180.0° |
| C07 | C06 | C05 | H5 | 177.9° | 179.9° |
| H1 | C10 | C09 | H7 | 0.9° | 0.1° |
| H2 | C14 | C13 | H3 | 2.0° | 0.2° |
| H5 | C05 | C06 | H6 | 2.1° | 0.1° |
