UFI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C2 | sing | 1.35Å | 1.37Å | |
| C11 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C12 | doub | 1.41Å | 1.43Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.41Å | 1.41Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.37Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
| C13 | C5 | doub | 1.41Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.47Å | 1.47Å | |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.47Å | 1.47Å | |
| C7 | O2 | doub | 1.22Å | 1.22Å | |
| C7 | N1 | sing | 1.35Å | 1.36Å | |
| C6 | N1 | sing | 1.35Å | 1.36Å | |
| C6 | O4 | doub | 1.22Å | 1.22Å | |
| N1 | O3 | sing | 1.42Å | 1.38Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| O3 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 116.7° | 117.0° |
| O1 | C1 | H1 | 109.5° | 109.4° |
| O1 | C1 | H2 | 109.5° | 109.4° |
| O1 | C1 | H3 | 109.5° | 109.4° |
| O1 | C2 | C12 | 115.6° | 120.1° |
| O1 | C2 | C3 | 124.2° | 120.1° |
| C10 | C11 | C12 | 120.8° | 119.9° |
| C11 | C10 | C9 | 120.5° | 121.4° |
| C11 | C10 | H4 | 119.8° | 119.3° |
| C10 | C11 | H5 | 119.6° | 120.0° |
| C11 | C12 | C2 | 122.9° | 122.0° |
| C11 | C12 | C13 | 118.4° | 119.1° |
| C12 | C11 | H5 | 119.6° | 120.0° |
| C10 | C9 | C8 | 120.1° | 120.2° |
| C9 | C10 | H4 | 119.8° | 119.3° |
| C10 | C9 | H8 | 120.0° | 119.9° |
| C12 | C2 | C3 | 120.1° | 119.8° |
| C2 | C12 | C13 | 118.7° | 118.9° |
| C2 | C3 | C4 | 120.5° | 121.4° |
| C2 | C3 | H6 | 119.7° | 119.3° |
| C12 | C13 | C8 | 120.1° | 120.3° |
| C12 | C13 | C5 | 120.1° | 120.3° |
| C9 | C8 | C13 | 120.2° | 119.2° |
| C9 | C8 | C7 | 120.5° | 122.1° |
| C8 | C9 | H8 | 119.9° | 119.9° |
| C3 | C4 | C5 | 120.3° | 120.3° |
| C4 | C3 | H6 | 119.7° | 119.3° |
| C3 | C4 | H7 | 119.8° | 119.8° |
| C8 | C13 | C5 | 119.8° | 119.4° |
| C13 | C8 | C7 | 119.3° | 118.7° |
| C13 | C5 | C4 | 120.2° | 119.3° |
| C13 | C5 | C6 | 119.2° | 118.7° |
| C8 | C7 | O2 | 120.8° | 119.8° |
| C8 | C7 | N1 | 119.3° | 120.3° |
| C4 | C5 | C6 | 120.6° | 122.0° |
| C5 | C4 | H7 | 119.8° | 119.9° |
| C5 | C6 | N1 | 119.3° | 120.5° |
| C5 | C6 | O4 | 120.9° | 119.8° |
| O2 | C7 | N1 | 119.9° | 119.8° |
| C7 | N1 | C6 | 122.8° | 122.4° |
| C7 | N1 | O3 | 118.6° | 118.8° |
| N1 | C6 | O4 | 119.8° | 119.8° |
| C6 | N1 | O3 | 118.6° | 118.8° |
| N1 | O3 | H9 | 109.5° | 114.0° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C12 | 168.2° | 180.0° |
| C1 | O1 | C2 | C3 | 10.7° | 0.0° |
| O1 | C1 | H1 | H2 | 120.0° | 119.9° |
| O1 | C1 | H1 | H3 | 120.0° | 120.0° |
| O1 | C1 | H2 | H3 | 120.0° | 120.0° |
| O1 | C2 | C12 | C11 | 0.6° | 0.0° |
| O1 | C2 | C12 | C3 | 179.0° | 180.0° |
| O1 | C2 | C12 | C13 | 179.5° | 180.0° |
| O1 | C2 | C3 | C4 | 179.6° | 180.0° |
| C2 | O1 | C1 | H1 | 180.0° | 60.0° |
| C2 | O1 | C1 | H2 | 60.0° | 180.0° |
| C2 | O1 | C1 | H3 | 60.0° | 60.0° |
| O1 | C2 | C3 | H6 | 0.5° | 0.0° |
| C10 | C11 | C12 | H5 | 180.0° | 180.0° |
| C11 | C10 | C9 | H4 | 180.0° | 179.7° |
| C10 | C11 | C12 | C2 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C11 | C10 | C9 | C8 | 0.1° | 0.1° |
| C11 | C10 | C9 | H8 | 179.9° | 179.6° |
| C12 | C11 | C10 | C9 | 0.1° | 0.1° |
| C11 | C12 | C2 | C13 | 179.8° | 179.9° |
| C11 | C12 | C2 | C3 | 179.6° | 179.9° |
| C11 | C12 | C13 | C8 | 0.0° | 0.0° |
| C11 | C12 | C13 | C5 | 180.0° | 180.0° |
| C12 | C11 | C10 | H4 | 180.0° | 179.6° |
| C10 | C9 | C8 | H8 | 180.0° | 179.5° |
| C10 | C9 | C8 | C13 | 0.2° | 0.0° |
| C10 | C9 | C8 | C7 | 179.7° | 180.0° |
| C9 | C10 | C11 | H5 | 180.0° | 180.0° |
| C12 | C2 | C3 | C4 | 0.7° | 0.0° |
| C2 | C12 | C13 | C8 | 179.9° | 179.9° |
| C2 | C12 | C13 | C5 | 0.2° | 0.0° |
| C2 | C12 | C11 | H5 | 0.0° | 0.1° |
| C12 | C2 | C3 | H6 | 179.4° | 180.0° |
| C3 | C2 | C12 | C13 | 0.5° | 0.0° |
| C2 | C3 | C4 | H6 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C2 | C3 | C4 | H7 | 179.6° | 180.0° |
| C12 | C13 | C8 | C9 | 0.1° | 0.0° |
| C12 | C13 | C8 | C5 | 179.9° | 180.0° |
| C12 | C13 | C8 | C7 | 179.6° | 180.0° |
| C12 | C13 | C5 | C4 | 0.1° | 0.0° |
| C12 | C13 | C5 | C6 | 179.7° | 180.0° |
| C13 | C12 | C11 | H5 | 179.9° | 180.0° |
| C9 | C8 | C13 | C7 | 179.4° | 180.0° |
| C9 | C8 | C13 | C5 | 179.8° | 180.0° |
| C9 | C8 | C7 | O2 | 1.9° | 0.0° |
| C9 | C8 | C7 | N1 | 176.4° | 180.0° |
| C8 | C9 | C10 | H4 | 179.8° | 179.6° |
| C3 | C4 | C5 | C13 | 0.0° | 0.0° |
| C3 | C4 | C5 | H7 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 179.6° | 180.0° |
| C8 | C13 | C5 | C4 | 179.9° | 180.0° |
| C8 | C13 | C5 | C6 | 0.2° | 0.0° |
| C13 | C8 | C7 | O2 | 178.6° | 180.0° |
| C13 | C8 | C7 | N1 | 3.0° | 0.0° |
| C13 | C8 | C9 | H8 | 179.8° | 179.6° |
| C5 | C13 | C8 | C7 | 0.3° | 0.0° |
| C13 | C5 | C4 | C6 | 179.7° | 180.0° |
| C13 | C5 | C6 | N1 | 3.3° | 0.0° |
| C13 | C5 | C6 | O4 | 178.5° | 179.9° |
| C13 | C5 | C4 | H7 | 180.0° | 180.0° |
| C8 | C7 | O2 | N1 | 178.3° | 179.9° |
| C8 | C7 | N1 | C6 | 6.9° | 0.1° |
| C8 | C7 | N1 | O3 | 173.4° | 180.0° |
| C7 | C8 | C9 | H8 | 0.3° | 0.4° |
| C4 | C5 | C6 | N1 | 176.3° | 180.0° |
| C4 | C5 | C6 | O4 | 1.8° | 0.1° |
| C5 | C4 | C3 | H6 | 179.6° | 180.0° |
| C5 | C6 | N1 | C7 | 7.0° | 0.1° |
| C5 | C6 | N1 | O4 | 178.2° | 179.9° |
| C5 | C6 | N1 | O3 | 173.3° | 180.0° |
| C6 | C5 | C4 | H7 | 0.4° | 0.0° |
| O2 | C7 | N1 | C6 | 174.8° | 180.0° |
| O2 | C7 | N1 | O3 | 4.9° | 0.0° |
| C7 | N1 | C6 | O3 | 179.7° | 180.0° |
| C7 | N1 | C6 | O4 | 174.8° | 179.9° |
| C7 | N1 | O3 | H9 | 2.3° | 0.0° |
| C6 | N1 | O3 | H9 | 177.4° | 180.0° |
| O4 | C6 | N1 | O3 | 4.9° | 0.1° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H4 | C10 | C11 | H5 | 0.0° | 0.3° |
| H4 | C10 | C9 | H8 | 0.2° | 0.1° |
| H6 | C3 | C4 | H7 | 0.4° | 0.0° |
