UPK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O05 | C04 | sing | 1.36Å | 1.33Å | |
| C02 | C03 | sing | 1.47Å | 1.54Å | |
| C04 | C03 | doub | 1.41Å | 1.36Å | Aromatic |
| C04 | C06 | sing | 1.38Å | 1.41Å | Aromatic |
| C03 | C07 | sing | 1.40Å | 1.39Å | Aromatic |
| C06 | C09 | doub | 1.39Å | 1.38Å | Aromatic |
| C07 | C08 | doub | 1.36Å | 1.42Å | Aromatic |
| C09 | C08 | sing | 1.39Å | 1.35Å | Aromatic |
| C09 | N10 | sing | 1.40Å | 1.47Å | |
| N10 | C20 | sing | 1.37Å | 1.32Å | Aromatic |
| N10 | C11 | sing | 1.37Å | 1.37Å | Aromatic |
| C20 | C19 | doub | 1.35Å | 1.42Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.44Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.58Å | |
| C11 | N18 | doub | 1.31Å | 1.38Å | Aromatic |
| C19 | N18 | sing | 1.34Å | 1.34Å | Aromatic |
| C12 | C17 | doub | 1.40Å | 1.37Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C02 | O1 | doub | 1.21Å | 1.43Å | |
| C02 | H1 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.08Å | 1.08Å | |
| C07 | H4 | sing | 1.08Å | 1.08Å | |
| C08 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| O05 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O05 | C04 | C03 | 120.9° | 120.2° |
| O05 | C04 | C06 | 118.0° | 120.2° |
| C04 | O05 | H13 | 109.5° | 114.0° |
| C02 | C03 | C04 | 119.5° | 120.1° |
| C02 | C03 | C07 | 120.1° | 120.2° |
| C03 | C02 | O1 | 118.3° | 120.0° |
| C03 | C02 | H1 | 120.8° | 120.0° |
| C03 | C04 | C06 | 121.1° | 119.6° |
| C04 | C03 | C07 | 120.4° | 119.7° |
| C04 | C06 | C09 | 118.5° | 119.9° |
| C04 | C06 | H3 | 120.7° | 120.1° |
| C03 | C07 | C08 | 118.3° | 120.1° |
| C03 | C07 | H4 | 120.8° | 120.0° |
| C06 | C09 | C08 | 121.0° | 120.4° |
| C06 | C09 | N10 | 117.0° | 119.9° |
| C09 | C06 | H3 | 120.7° | 120.0° |
| C07 | C08 | C09 | 120.7° | 120.3° |
| C08 | C07 | H4 | 120.9° | 119.9° |
| C07 | C08 | H5 | 119.7° | 119.8° |
| C08 | C09 | N10 | 122.1° | 119.8° |
| C09 | C08 | H5 | 119.6° | 119.8° |
| C09 | N10 | C20 | 124.1° | 126.5° |
| C09 | N10 | C11 | 127.4° | 126.6° |
| C20 | N10 | C11 | 108.5° | 106.9° |
| N10 | C20 | C19 | 107.9° | 107.0° |
| N10 | C20 | H12 | 126.1° | 126.5° |
| N10 | C11 | C12 | 125.9° | 125.8° |
| N10 | C11 | N18 | 108.6° | 108.3° |
| C20 | C19 | N18 | 107.8° | 108.5° |
| C20 | C19 | H11 | 126.1° | 125.7° |
| C19 | C20 | H12 | 126.1° | 126.5° |
| C14 | C13 | C12 | 119.4° | 119.9° |
| C13 | C14 | C15 | 119.5° | 120.1° |
| C14 | C13 | H6 | 120.3° | 120.0° |
| C13 | C14 | H7 | 120.2° | 119.9° |
| C13 | C12 | C11 | 119.1° | 120.1° |
| C13 | C12 | C17 | 121.8° | 119.7° |
| C12 | C13 | H6 | 120.3° | 120.1° |
| C14 | C15 | C16 | 120.2° | 120.3° |
| C15 | C14 | H7 | 120.3° | 120.0° |
| C14 | C15 | H8 | 119.9° | 119.8° |
| C12 | C11 | N18 | 125.5° | 125.9° |
| C11 | C12 | C17 | 119.0° | 120.2° |
| C11 | N18 | C19 | 107.1° | 109.3° |
| N18 | C19 | H11 | 126.1° | 125.8° |
| C12 | C17 | C16 | 118.5° | 119.9° |
| C12 | C17 | H10 | 120.8° | 120.0° |
| C15 | C16 | C17 | 120.6° | 120.1° |
| C16 | C15 | H8 | 119.9° | 119.9° |
| C15 | C16 | H9 | 119.7° | 119.9° |
| C17 | C16 | H9 | 119.7° | 120.0° |
| C16 | C17 | H10 | 120.8° | 120.1° |
| O1 | C02 | H1 | 120.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O05 | C04 | C03 | C02 | 0.0° | 0.1° |
| O05 | C04 | C03 | C06 | 179.3° | 180.0° |
| O05 | C04 | C03 | C07 | 179.1° | 179.8° |
| O05 | C04 | C06 | C09 | 180.0° | 180.0° |
| O05 | C04 | C06 | H3 | 0.0° | 0.0° |
| C02 | C03 | C04 | C07 | 179.1° | 179.7° |
| C02 | C03 | C04 | C06 | 179.3° | 180.0° |
| C02 | C03 | C07 | C08 | 179.9° | 180.0° |
| C03 | C02 | O1 | H1 | 180.0° | 179.7° |
| C02 | C03 | C07 | H4 | 0.1° | 0.1° |
| C03 | C04 | C06 | C09 | 0.8° | 0.0° |
| C04 | C03 | C07 | C08 | 0.8° | 0.3° |
| C04 | C03 | C02 | O1 | 6.7° | 179.7° |
| C04 | C03 | C02 | H1 | 173.3° | 0.0° |
| C03 | C04 | C06 | H3 | 179.3° | 180.0° |
| C04 | C03 | C07 | H4 | 179.2° | 179.7° |
| C03 | C04 | O05 | H13 | 3.4° | 90.0° |
| C06 | C04 | C03 | C07 | 0.2° | 0.3° |
| C04 | C06 | C09 | H3 | 180.0° | 180.0° |
| C04 | C06 | C09 | C08 | 1.1° | 0.2° |
| C04 | C06 | C09 | N10 | 178.6° | 180.0° |
| C06 | C04 | O05 | H13 | 177.4° | 90.0° |
| C03 | C07 | C08 | H4 | 180.0° | 180.0° |
| C03 | C07 | C08 | C09 | 0.5° | 0.0° |
| C07 | C03 | C02 | O1 | 174.2° | 0.0° |
| C07 | C03 | C02 | H1 | 5.8° | 179.7° |
| C03 | C07 | C08 | H5 | 179.5° | 180.0° |
| C06 | C09 | C08 | C07 | 0.5° | 0.3° |
| C06 | C09 | C08 | N10 | 179.7° | 179.7° |
| C06 | C09 | N10 | C20 | 63.0° | 56.8° |
| C06 | C09 | N10 | C11 | 117.3° | 123.2° |
| C06 | C09 | C08 | H5 | 179.5° | 179.7° |
| C07 | C08 | C09 | H5 | 180.0° | 180.0° |
| C07 | C08 | C09 | N10 | 179.2° | 180.0° |
| C08 | C09 | N10 | C20 | 116.7° | 123.5° |
| C08 | C09 | N10 | C11 | 63.1° | 56.5° |
| C08 | C09 | C06 | H3 | 179.0° | 179.8° |
| C09 | C08 | C07 | H4 | 179.5° | 180.0° |
| C09 | N10 | C20 | C11 | 179.8° | 180.0° |
| C09 | N10 | C20 | C19 | 179.9° | 179.9° |
| C09 | N10 | C11 | C12 | 0.4° | 0.0° |
| C09 | N10 | C11 | N18 | 179.5° | 179.8° |
| N10 | C09 | C06 | H3 | 1.4° | 0.0° |
| N10 | C09 | C08 | H5 | 0.8° | 0.0° |
| C09 | N10 | C20 | H12 | 0.1° | 0.1° |
| N10 | C20 | C19 | H12 | 180.0° | 180.0° |
| C20 | N10 | C11 | C12 | 179.8° | 180.0° |
| C20 | N10 | C11 | N18 | 0.7° | 0.2° |
| N10 | C20 | C19 | N18 | 0.2° | 0.0° |
| N10 | C20 | C19 | H11 | 179.8° | 179.8° |
| C11 | N10 | C20 | C19 | 0.3° | 0.1° |
| N10 | C11 | C12 | C13 | 45.3° | 160.0° |
| N10 | C11 | C12 | N18 | 178.9° | 179.7° |
| N10 | C11 | N18 | C19 | 0.9° | 0.3° |
| N10 | C11 | C12 | C17 | 136.1° | 20.2° |
| C11 | N10 | C20 | H12 | 179.7° | 179.9° |
| C20 | C19 | N18 | C11 | 0.6° | 0.2° |
| C20 | C19 | N18 | H11 | 180.0° | 179.8° |
| C14 | C13 | C12 | H6 | 180.0° | 179.9° |
| C13 | C14 | C15 | H7 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 179.5° | 180.0° |
| C14 | C13 | C12 | C17 | 0.9° | 0.2° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C13 | C14 | C15 | H8 | 179.9° | 180.0° |
| C12 | C13 | C14 | C15 | 0.5° | 0.0° |
| C13 | C12 | C11 | C17 | 178.6° | 179.8° |
| C13 | C12 | C11 | N18 | 133.6° | 20.3° |
| C13 | C12 | C17 | C16 | 0.9° | 0.4° |
| C12 | C13 | C14 | H7 | 179.5° | 180.0° |
| C13 | C12 | C17 | H10 | 179.1° | 179.7° |
| C14 | C15 | C16 | H8 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.2° |
| C15 | C14 | C13 | H6 | 179.5° | 180.0° |
| C14 | C15 | C16 | H9 | 179.9° | 179.9° |
| C12 | C11 | N18 | C19 | 179.9° | 180.0° |
| C11 | C12 | C17 | C16 | 179.5° | 179.8° |
| C11 | C12 | C13 | H6 | 0.5° | 0.0° |
| C11 | C12 | C17 | H10 | 0.5° | 0.1° |
| N18 | C11 | C12 | C17 | 45.0° | 159.5° |
| C11 | N18 | C19 | H11 | 179.3° | 180.0° |
| N18 | C19 | C20 | H12 | 179.7° | 180.0° |
| C12 | C17 | C16 | C15 | 0.5° | 0.4° |
| C12 | C17 | C16 | H10 | 180.0° | 179.9° |
| C17 | C12 | C13 | H6 | 179.1° | 179.8° |
| C12 | C17 | C16 | H9 | 179.5° | 179.7° |
| C15 | C16 | C17 | H9 | 180.0° | 179.8° |
| C16 | C15 | C14 | H7 | 179.9° | 180.0° |
| C15 | C16 | C17 | H10 | 179.5° | 179.7° |
| C17 | C16 | C15 | H8 | 179.9° | 179.8° |
| H4 | C07 | C08 | H5 | 0.5° | 0.0° |
| H6 | C13 | C14 | H7 | 0.5° | 0.1° |
| H7 | C14 | C15 | H8 | 0.1° | 0.0° |
| H8 | C15 | C16 | H9 | 0.1° | 0.0° |
| H9 | C16 | C17 | H10 | 0.5° | 0.2° |
| H11 | C19 | C20 | H12 | 0.3° | 0.2° |
