P1U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.22Å | 1.25Å | |
| O03 | C02 | sing | 1.35Å | 1.25Å | |
| C02 | C04 | sing | 1.46Å | 1.53Å | |
| C04 | O08 | sing | 1.35Å | 1.31Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| O08 | C07 | sing | 1.34Å | 1.30Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.40Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.44Å | Aromatic |
| C07 | C09 | sing | 1.48Å | 1.53Å | |
| C07 | C06 | doub | 1.37Å | 1.41Å | Aromatic |
| C11 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| C14 | CL15 | sing | 1.74Å | 1.78Å | |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C05 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| O03 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | O03 | 118.6° | 120.0° |
| O01 | C02 | C04 | 118.3° | 120.0° |
| O03 | C02 | C04 | 123.1° | 120.0° |
| C02 | O03 | H7 | 109.5° | 114.0° |
| C02 | C04 | O08 | 123.2° | 126.0° |
| C02 | C04 | C05 | 127.5° | 126.0° |
| O08 | C04 | C05 | 109.3° | 108.1° |
| C04 | O08 | C07 | 112.0° | 109.4° |
| C04 | C05 | C06 | 104.6° | 106.8° |
| C04 | C05 | H3 | 127.7° | 126.6° |
| O08 | C07 | C09 | 124.9° | 125.6° |
| O08 | C07 | C06 | 108.6° | 108.7° |
| C11 | C10 | C09 | 121.7° | 119.9° |
| C10 | C11 | C14 | 119.2° | 120.1° |
| C11 | C10 | H1 | 119.2° | 120.0° |
| C10 | C11 | H5 | 120.4° | 119.9° |
| C10 | C09 | C07 | 121.6° | 120.1° |
| C10 | C09 | C12 | 118.5° | 119.7° |
| C09 | C10 | H1 | 119.1° | 120.1° |
| C05 | C06 | C07 | 105.5° | 107.1° |
| C06 | C05 | H3 | 127.7° | 126.6° |
| C05 | C06 | H4 | 127.3° | 126.5° |
| C09 | C07 | C06 | 126.5° | 125.7° |
| C07 | C09 | C12 | 119.9° | 120.2° |
| C07 | C06 | H4 | 127.3° | 126.4° |
| C11 | C14 | CL15 | 120.1° | 119.8° |
| C11 | C14 | C13 | 119.9° | 120.3° |
| C14 | C11 | H5 | 120.4° | 120.0° |
| C09 | C12 | C13 | 120.4° | 119.9° |
| C09 | C12 | H6 | 119.8° | 120.0° |
| CL15 | C14 | C13 | 120.0° | 119.9° |
| C14 | C13 | C12 | 120.3° | 120.1° |
| C14 | C13 | H2 | 119.8° | 119.9° |
| C12 | C13 | H2 | 119.9° | 119.9° |
| C13 | C12 | H6 | 119.8° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | O03 | C04 | 178.9° | 180.0° |
| O01 | C02 | C04 | O08 | 20.7° | 179.9° |
| O01 | C02 | C04 | C05 | 158.3° | 0.3° |
| O01 | C02 | O03 | H7 | 0.0° | 0.0° |
| O03 | C02 | C04 | O08 | 160.4° | 0.1° |
| O03 | C02 | C04 | C05 | 20.6° | 179.7° |
| C02 | C04 | O08 | C05 | 179.1° | 179.7° |
| C02 | C04 | O08 | C07 | 179.3° | 179.9° |
| C02 | C04 | C05 | C06 | 179.3° | 180.0° |
| C02 | C04 | C05 | H3 | 0.7° | 0.1° |
| C04 | C02 | O03 | H7 | 178.9° | 180.0° |
| O08 | C04 | C05 | C06 | 0.3° | 0.3° |
| C04 | O08 | C07 | C09 | 179.6° | 179.9° |
| C04 | O08 | C07 | C06 | 0.0° | 0.5° |
| O08 | C04 | C05 | H3 | 179.7° | 179.7° |
| C05 | C04 | O08 | C07 | 0.2° | 0.5° |
| C04 | C05 | C06 | H3 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.3° | 0.0° |
| C04 | C05 | C06 | H4 | 179.8° | 180.0° |
| O08 | C07 | C09 | C10 | 4.7° | 0.3° |
| O08 | C07 | C06 | C05 | 0.2° | 0.3° |
| O08 | C07 | C09 | C06 | 179.6° | 179.6° |
| O08 | C07 | C09 | C12 | 177.2° | 179.6° |
| O08 | C07 | C06 | H4 | 179.8° | 179.7° |
| C11 | C10 | C09 | H1 | 180.0° | 179.8° |
| C11 | C10 | C09 | C07 | 179.5° | 180.0° |
| C10 | C11 | C14 | H5 | 180.0° | 180.0° |
| C11 | C10 | C09 | C12 | 2.3° | 0.0° |
| C10 | C11 | C14 | CL15 | 179.0° | 180.0° |
| C10 | C11 | C14 | C13 | 0.8° | 0.0° |
| C10 | C09 | C07 | C12 | 178.1° | 180.0° |
| C10 | C09 | C07 | C06 | 174.9° | 179.9° |
| C09 | C10 | C11 | C14 | 1.8° | 0.0° |
| C10 | C09 | C12 | C13 | 1.9° | 0.0° |
| C09 | C10 | C11 | H5 | 178.2° | 179.9° |
| C10 | C09 | C12 | H6 | 178.2° | 180.0° |
| C05 | C06 | C07 | C09 | 179.5° | 180.0° |
| C05 | C06 | C07 | H4 | 180.0° | 180.0° |
| C07 | C09 | C12 | C13 | 180.0° | 180.0° |
| C07 | C09 | C10 | H1 | 0.5° | 0.2° |
| C09 | C07 | C06 | H4 | 0.5° | 0.1° |
| C07 | C09 | C12 | H6 | 0.0° | 0.0° |
| C06 | C07 | C09 | C12 | 3.2° | 0.0° |
| C07 | C06 | C05 | H3 | 179.7° | 180.0° |
| C11 | C14 | CL15 | C13 | 179.8° | 180.0° |
| C11 | C14 | C13 | C12 | 0.4° | 0.0° |
| C14 | C11 | C10 | H1 | 178.2° | 179.7° |
| C11 | C14 | C13 | H2 | 179.6° | 180.0° |
| C09 | C12 | C13 | C14 | 0.9° | 0.0° |
| C09 | C12 | C13 | H6 | 180.0° | 180.0° |
| C12 | C09 | C10 | H1 | 177.7° | 179.7° |
| C09 | C12 | C13 | H2 | 179.1° | 180.0° |
| CL15 | C14 | C13 | C12 | 179.4° | 180.0° |
| CL15 | C14 | C13 | H2 | 0.6° | 0.0° |
| CL15 | C14 | C11 | H5 | 1.0° | 0.0° |
| C14 | C13 | C12 | H2 | 180.0° | 180.0° |
| C13 | C14 | C11 | H5 | 179.2° | 179.9° |
| C14 | C13 | C12 | H6 | 179.1° | 180.0° |
| H1 | C10 | C11 | H5 | 1.8° | 0.3° |
| H2 | C13 | C12 | H6 | 0.9° | 0.0° |
| H3 | C05 | C06 | H4 | 0.3° | 0.0° |
