UKK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C09 | sing | 1.39Å | 1.40Å | Aromatic |
| O08 | C09 | sing | 1.36Å | 1.43Å | |
| O08 | C05 | sing | 1.36Å | 1.43Å | |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| N04 | C05 | doub | 1.32Å | 1.35Å | Aromatic |
| N04 | C03 | sing | 1.32Å | 1.34Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C03 | C02 | doub | 1.39Å | 1.41Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
| C02 | N01 | sing | 1.40Å | 1.46Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C03 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| N01 | H9 | sing | 0.97Å | 1.00Å | |
| N01 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 120.6° | 120.1° |
| C13 | C14 | C09 | 121.8° | 119.9° |
| C14 | C13 | H2 | 119.7° | 119.9° |
| C13 | C14 | H8 | 119.1° | 120.1° |
| C13 | C12 | C11 | 118.6° | 120.1° |
| C12 | C13 | H2 | 119.7° | 120.0° |
| C13 | C12 | H7 | 120.7° | 119.9° |
| C14 | C09 | O08 | 117.8° | 120.1° |
| C14 | C09 | C10 | 116.2° | 119.9° |
| C09 | C14 | H8 | 119.1° | 120.0° |
| C09 | O08 | C05 | 122.7° | 118.0° |
| O08 | C09 | C10 | 125.9° | 120.1° |
| O08 | C05 | N04 | 119.4° | 119.6° |
| O08 | C05 | C06 | 121.6° | 119.6° |
| C12 | C11 | C10 | 120.5° | 120.1° |
| C12 | C11 | H6 | 119.8° | 119.9° |
| C11 | C12 | H7 | 120.7° | 120.0° |
| C09 | C10 | C11 | 122.1° | 120.0° |
| C09 | C10 | H1 | 118.9° | 120.0° |
| C05 | N04 | C03 | 121.3° | 121.7° |
| N04 | C05 | C06 | 119.0° | 120.7° |
| N04 | C03 | C02 | 121.3° | 120.8° |
| N04 | C03 | H3 | 119.3° | 119.6° |
| C05 | C06 | C07 | 121.5° | 119.2° |
| C05 | C06 | H4 | 119.2° | 120.4° |
| C11 | C10 | H1 | 118.9° | 120.0° |
| C10 | C11 | H6 | 119.8° | 120.0° |
| C03 | C02 | C07 | 119.3° | 119.1° |
| C03 | C02 | N01 | 124.0° | 120.4° |
| C02 | C03 | H3 | 119.4° | 119.7° |
| C06 | C07 | C02 | 117.6° | 118.4° |
| C07 | C06 | H4 | 119.2° | 120.4° |
| C06 | C07 | H5 | 121.2° | 120.8° |
| C07 | C02 | N01 | 116.7° | 120.4° |
| C02 | C07 | H5 | 121.2° | 120.8° |
| C02 | N01 | H9 | 109.5° | 119.9° |
| C02 | N01 | H10 | 109.5° | 120.0° |
| H9 | N01 | H10 | 109.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H2 | 180.0° | 179.1° |
| C13 | C14 | C09 | H8 | 180.0° | 179.2° |
| C13 | C14 | C09 | O08 | 178.9° | 179.4° |
| C14 | C13 | C12 | C11 | 0.9° | 0.6° |
| C13 | C14 | C09 | C10 | 1.8° | 0.6° |
| C14 | C13 | C12 | H7 | 179.0° | 179.9° |
| C12 | C13 | C14 | C09 | 0.9° | 0.9° |
| C13 | C12 | C11 | H7 | 180.0° | 179.3° |
| C13 | C12 | C11 | C10 | 1.9° | 0.1° |
| C13 | C12 | C11 | H6 | 178.1° | 179.9° |
| C12 | C13 | C14 | H8 | 179.0° | 180.0° |
| C14 | C09 | O08 | C10 | 176.8° | 180.0° |
| C14 | C09 | O08 | C05 | 142.9° | 103.1° |
| C14 | C09 | C10 | C11 | 2.8° | 0.0° |
| C14 | C09 | C10 | H1 | 177.2° | 179.7° |
| C09 | C14 | C13 | H2 | 179.1° | 180.0° |
| C09 | O08 | C05 | N04 | 172.2° | 4.3° |
| C09 | O08 | C05 | C06 | 8.8° | 175.2° |
| O08 | C09 | C10 | C11 | 179.6° | 179.9° |
| O08 | C09 | C10 | H1 | 0.4° | 0.3° |
| O08 | C09 | C14 | H8 | 1.1° | 0.3° |
| C05 | O08 | C09 | C10 | 40.3° | 76.9° |
| O08 | C05 | N04 | C06 | 179.1° | 179.5° |
| O08 | C05 | N04 | C03 | 179.0° | 179.8° |
| O08 | C05 | C06 | C07 | 178.9° | 180.0° |
| O08 | C05 | C06 | H4 | 1.2° | 0.5° |
| C12 | C11 | C10 | C09 | 2.9° | 0.2° |
| C12 | C11 | C10 | H6 | 180.0° | 179.9° |
| C12 | C11 | C10 | H1 | 177.1° | 180.0° |
| C11 | C12 | C13 | H2 | 179.1° | 179.8° |
| C09 | C10 | C11 | H1 | 180.0° | 179.8° |
| C09 | C10 | C11 | H6 | 177.1° | 179.6° |
| C10 | C09 | C14 | H8 | 178.2° | 179.7° |
| C05 | N04 | C03 | C02 | 0.2° | 0.0° |
| N04 | C05 | C06 | C07 | 0.2° | 0.5° |
| C05 | N04 | C03 | H3 | 179.8° | 180.0° |
| N04 | C05 | C06 | H4 | 179.8° | 180.0° |
| C03 | N04 | C05 | C06 | 0.1° | 0.3° |
| N04 | C03 | C02 | H3 | 180.0° | 179.9° |
| N04 | C03 | C02 | C07 | 0.4° | 0.0° |
| N04 | C03 | C02 | N01 | 179.8° | 179.7° |
| C05 | C06 | C07 | H4 | 180.0° | 179.5° |
| C05 | C06 | C07 | C02 | 0.0° | 0.5° |
| C05 | C06 | C07 | H5 | 180.0° | 179.5° |
| C10 | C11 | C12 | H7 | 178.1° | 179.4° |
| C03 | C02 | C07 | C06 | 0.3° | 0.3° |
| C03 | C02 | C07 | N01 | 179.5° | 179.7° |
| C03 | C02 | C07 | H5 | 179.7° | 179.7° |
| C03 | C02 | N01 | H9 | 180.0° | 179.7° |
| C03 | C02 | N01 | H10 | 60.0° | 0.4° |
| C06 | C07 | C02 | H5 | 180.0° | 179.9° |
| C06 | C07 | C02 | N01 | 179.8° | 179.9° |
| C07 | C02 | C03 | H3 | 179.6° | 180.0° |
| C02 | C07 | C06 | H4 | 180.0° | 180.0° |
| C07 | C02 | N01 | H9 | 0.5° | 0.0° |
| C07 | C02 | N01 | H10 | 119.5° | 180.0° |
| N01 | C02 | C03 | H3 | 0.2° | 0.3° |
| N01 | C02 | C07 | H5 | 0.2° | 0.0° |
| C02 | N01 | H9 | H10 | 120.0° | 180.0° |
| H1 | C10 | C11 | H6 | 3.0° | 0.1° |
| H2 | C13 | C12 | H7 | 1.0° | 0.9° |
| H2 | C13 | C14 | H8 | 0.9° | 0.8° |
| H4 | C06 | C07 | H5 | 0.0° | 0.1° |
| H6 | C11 | C12 | H7 | 2.0° | 0.8° |
