UPQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.47Å | 1.53Å | |
| C13 | C02 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | N06 | sing | 1.40Å | 1.45Å | |
| N06 | C11 | sing | 1.36Å | 1.34Å | Aromatic |
| N06 | C07 | sing | 1.37Å | 1.31Å | Aromatic |
| C11 | N10 | doub | 1.30Å | 1.34Å | Aromatic |
| C07 | C08 | doub | 1.35Å | 1.37Å | Aromatic |
| N10 | C08 | sing | 1.34Å | 1.32Å | Aromatic |
| C08 | C09 | sing | 1.51Å | 1.53Å | |
| C01 | O1 | doub | 1.21Å | 1.43Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H3 | sing | 1.08Å | 1.08Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å | |
| C09 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C13 | 119.7° | 120.1° |
| C01 | C02 | C03 | 120.3° | 120.1° |
| C02 | C01 | O1 | 122.6° | 120.0° |
| C02 | C01 | H1 | 118.7° | 120.0° |
| C02 | C13 | C12 | 119.9° | 119.9° |
| C13 | C02 | C03 | 120.1° | 119.8° |
| C02 | C13 | H11 | 120.0° | 120.1° |
| C13 | C12 | C05 | 120.3° | 120.1° |
| C13 | C12 | H10 | 119.9° | 120.0° |
| C12 | C13 | H11 | 120.1° | 120.0° |
| C02 | C03 | C04 | 120.0° | 119.9° |
| C02 | C03 | H3 | 120.0° | 120.1° |
| C12 | C05 | C04 | 119.8° | 120.2° |
| C12 | C05 | N06 | 119.0° | 119.9° |
| C05 | C12 | H10 | 119.8° | 120.0° |
| C03 | C04 | C05 | 119.9° | 120.1° |
| C04 | C03 | H3 | 120.0° | 120.0° |
| C03 | C04 | H4 | 120.0° | 120.0° |
| C04 | C05 | N06 | 121.1° | 119.9° |
| C05 | C04 | H4 | 120.1° | 119.9° |
| C05 | N06 | C11 | 125.2° | 126.5° |
| C05 | N06 | C07 | 126.4° | 126.5° |
| C11 | N06 | C07 | 108.4° | 107.1° |
| N06 | C11 | N10 | 108.1° | 108.5° |
| N06 | C11 | H9 | 126.0° | 125.8° |
| N06 | C07 | C08 | 107.9° | 106.8° |
| N06 | C07 | H5 | 126.1° | 126.6° |
| C11 | N10 | C08 | 107.8° | 109.4° |
| N10 | C11 | H9 | 126.0° | 125.7° |
| C07 | C08 | N10 | 107.8° | 108.2° |
| C07 | C08 | C09 | 126.6° | 125.9° |
| C08 | C07 | H5 | 126.0° | 126.5° |
| N10 | C08 | C09 | 125.6° | 125.9° |
| C08 | C09 | H6 | 109.5° | 109.5° |
| C08 | C09 | H7 | 109.5° | 109.5° |
| C08 | C09 | H8 | 109.5° | 109.5° |
| O1 | C01 | H1 | 118.7° | 120.0° |
| H6 | C09 | H7 | 109.5° | 109.4° |
| H6 | C09 | H8 | 109.5° | 109.5° |
| H7 | C09 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C13 | C03 | 179.9° | 179.8° |
| C01 | C02 | C13 | C12 | 179.8° | 179.7° |
| C01 | C02 | C03 | C04 | 179.7° | 180.0° |
| C02 | C01 | O1 | H1 | 180.0° | 179.7° |
| C01 | C02 | C03 | H3 | 0.2° | 0.0° |
| C01 | C02 | C13 | H11 | 0.2° | 0.1° |
| C02 | C13 | C12 | H11 | 180.0° | 179.8° |
| C02 | C13 | C12 | C05 | 0.2° | 0.5° |
| C13 | C02 | C03 | C04 | 0.2° | 0.3° |
| C13 | C02 | C01 | O1 | 3.8° | 0.2° |
| C13 | C02 | C01 | H1 | 176.2° | 179.5° |
| C13 | C02 | C03 | H3 | 179.9° | 179.8° |
| C02 | C13 | C12 | H10 | 179.8° | 179.8° |
| C12 | C13 | C02 | C03 | 0.2° | 0.5° |
| C13 | C12 | C05 | H10 | 180.0° | 179.7° |
| C13 | C12 | C05 | C04 | 0.3° | 0.3° |
| C13 | C12 | C05 | N06 | 179.8° | 179.8° |
| C02 | C03 | C04 | H3 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.2° | 0.0° |
| C03 | C02 | C01 | O1 | 176.1° | 179.9° |
| C03 | C02 | C01 | H1 | 3.9° | 0.3° |
| C02 | C03 | C04 | H4 | 179.8° | 180.0° |
| C03 | C02 | C13 | H11 | 179.9° | 179.7° |
| C12 | C05 | C04 | C03 | 0.3° | 0.0° |
| C12 | C05 | C04 | N06 | 179.9° | 180.0° |
| C12 | C05 | N06 | C11 | 66.6° | 179.9° |
| C12 | C05 | N06 | C07 | 112.3° | 0.1° |
| C12 | C05 | C04 | H4 | 179.7° | 180.0° |
| C05 | C12 | C13 | H11 | 179.8° | 179.7° |
| C03 | C04 | C05 | H4 | 180.0° | 180.0° |
| C03 | C04 | C05 | N06 | 179.8° | 180.0° |
| C04 | C05 | N06 | C11 | 113.5° | 0.0° |
| C04 | C05 | N06 | C07 | 67.6° | 180.0° |
| C05 | C04 | C03 | H3 | 179.8° | 180.0° |
| C04 | C05 | C12 | H10 | 179.7° | 180.0° |
| C05 | N06 | C11 | C07 | 179.1° | 180.0° |
| C05 | N06 | C11 | N10 | 179.4° | 179.7° |
| C05 | N06 | C07 | C08 | 179.4° | 180.0° |
| N06 | C05 | C04 | H4 | 0.2° | 0.0° |
| C05 | N06 | C07 | H5 | 0.5° | 0.3° |
| C05 | N06 | C11 | H9 | 0.6° | 0.1° |
| N06 | C05 | C12 | H10 | 0.2° | 0.1° |
| N06 | C11 | N10 | H9 | 180.0° | 179.6° |
| C11 | N06 | C07 | C08 | 0.4° | 0.0° |
| N06 | C11 | N10 | C08 | 0.2° | 0.4° |
| C11 | N06 | C07 | H5 | 179.6° | 179.7° |
| C07 | N06 | C11 | N10 | 0.4° | 0.3° |
| N06 | C07 | C08 | H5 | 180.0° | 179.8° |
| N06 | C07 | C08 | N10 | 0.3° | 0.2° |
| N06 | C07 | C08 | C09 | 179.9° | 179.7° |
| C07 | N06 | C11 | H9 | 179.7° | 179.9° |
| C11 | N10 | C08 | C07 | 0.1° | 0.4° |
| C11 | N10 | C08 | C09 | 179.9° | 179.5° |
| C07 | C08 | N10 | C09 | 179.9° | 179.9° |
| C07 | C08 | C09 | H6 | 179.9° | 90.0° |
| C07 | C08 | C09 | H7 | 59.9° | 150.1° |
| C07 | C08 | C09 | H8 | 60.1° | 30.0° |
| N10 | C08 | C07 | H5 | 179.7° | 180.0° |
| N10 | C08 | C09 | H6 | 0.0° | 89.9° |
| N10 | C08 | C09 | H7 | 120.0° | 30.0° |
| N10 | C08 | C09 | H8 | 120.0° | 150.0° |
| C08 | N10 | C11 | H9 | 179.8° | 180.0° |
| C09 | C08 | C07 | H5 | 0.2° | 0.0° |
| C08 | C09 | H6 | H7 | 120.0° | 120.0° |
| C08 | C09 | H6 | H8 | 120.0° | 120.0° |
| C08 | C09 | H7 | H8 | 120.0° | 120.0° |
| H3 | C03 | C04 | H4 | 0.2° | 0.1° |
| H6 | C09 | H7 | H8 | 120.0° | 120.0° |
| H10 | C12 | C13 | H11 | 0.2° | 0.0° |
