UTN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.22Å | 1.23Å | |
| F27 | C25 | sing | 1.40Å | 1.33Å | |
| C29 | C2 | sing | 1.41Å | 1.39Å | |
| C29 | C24 | doub | 1.35Å | 1.39Å | |
| C30 | O6 | sing | 1.43Å | 1.45Å | |
| C2 | N3 | sing | 1.35Å | 1.40Å | |
| F28 | C25 | sing | 1.40Å | 1.33Å | |
| C25 | C24 | sing | 1.51Å | 1.54Å | |
| C25 | F26 | sing | 1.40Å | 1.33Å | |
| O6 | C5 | sing | 1.36Å | 1.37Å | |
| C24 | N23 | sing | 1.37Å | 1.39Å | |
| C19 | C14 | sing | 1.51Å | 1.53Å | |
| C5 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| N3 | C4 | sing | 1.40Å | 1.38Å | |
| N3 | C21 | sing | 1.35Å | 1.39Å | |
| C7 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| N23 | C21 | sing | 1.35Å | 1.39Å | |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | O22 | doub | 1.22Å | 1.23Å | |
| C8 | C9 | sing | 1.43Å | 1.43Å | |
| C8 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C20 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | N10 | trip | 1.14Å | 1.13Å | |
| C11 | O12 | sing | 1.36Å | 1.37Å | |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | O12 | sing | 1.36Å | 1.37Å | |
| C13 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | H5 | sing | 1.09Å | 1.10Å | |
| C19 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C30 | H10 | sing | 1.09Å | 1.10Å | |
| C30 | H11 | sing | 1.09Å | 1.10Å | |
| C30 | H12 | sing | 1.09Å | 1.10Å | |
| C29 | H13 | sing | 1.08Å | 1.08Å | |
| N23 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C29 | 120.0° | 120.3° |
| O1 | C2 | N3 | 120.4° | 120.3° |
| F27 | C25 | F28 | 110.1° | 109.4° |
| F27 | C25 | C24 | 110.5° | 109.5° |
| F27 | C25 | F26 | 108.4° | 109.5° |
| C2 | C29 | C24 | 120.0° | 119.1° |
| C29 | C2 | N3 | 119.6° | 119.4° |
| C2 | C29 | H13 | 120.0° | 120.5° |
| C29 | C24 | C25 | 122.4° | 120.2° |
| C29 | C24 | N23 | 119.3° | 119.7° |
| C24 | C29 | H13 | 120.0° | 120.4° |
| C30 | O6 | C5 | 118.7° | 117.0° |
| O6 | C30 | H10 | 109.5° | 109.5° |
| O6 | C30 | H11 | 109.5° | 109.5° |
| O6 | C30 | H12 | 109.5° | 109.5° |
| C2 | N3 | C4 | 121.6° | 119.8° |
| C2 | N3 | C21 | 120.8° | 120.3° |
| F28 | C25 | C24 | 107.8° | 109.5° |
| F28 | C25 | F26 | 108.7° | 109.5° |
| C24 | C25 | F26 | 111.2° | 109.5° |
| C25 | C24 | N23 | 118.3° | 120.1° |
| O6 | C5 | C7 | 123.5° | 119.9° |
| O6 | C5 | C4 | 118.1° | 119.9° |
| C24 | N23 | C21 | 121.5° | 120.6° |
| C24 | N23 | H14 | 119.2° | 119.7° |
| C19 | C14 | C15 | 118.7° | 120.0° |
| C19 | C14 | C13 | 121.5° | 120.0° |
| C14 | C19 | H5 | 109.5° | 109.4° |
| C14 | C19 | H6 | 109.5° | 109.5° |
| C14 | C19 | H7 | 109.5° | 109.5° |
| C7 | C5 | C4 | 118.4° | 120.1° |
| C5 | C7 | C8 | 119.6° | 120.0° |
| C5 | C7 | H1 | 120.2° | 120.1° |
| C5 | C4 | N3 | 118.7° | 119.9° |
| C5 | C4 | C20 | 122.4° | 120.2° |
| C4 | N3 | C21 | 117.6° | 119.8° |
| N3 | C4 | C20 | 118.8° | 119.9° |
| N3 | C21 | N23 | 118.7° | 120.9° |
| N3 | C21 | O22 | 120.6° | 119.6° |
| C7 | C8 | C9 | 119.2° | 120.1° |
| C7 | C8 | C11 | 121.6° | 119.8° |
| C8 | C7 | H1 | 120.2° | 120.0° |
| C4 | C20 | C11 | 119.1° | 120.1° |
| C4 | C20 | H4 | 120.4° | 119.9° |
| N23 | C21 | O22 | 120.6° | 119.5° |
| C21 | N23 | H14 | 119.2° | 119.7° |
| C14 | C15 | C16 | 120.6° | 120.0° |
| C15 | C14 | C13 | 119.8° | 120.0° |
| C14 | C15 | H2 | 119.8° | 120.0° |
| C15 | C16 | C17 | 119.7° | 120.1° |
| C16 | C15 | H2 | 119.7° | 120.0° |
| C15 | C16 | H8 | 120.1° | 119.9° |
| C14 | C13 | O12 | 122.1° | 120.1° |
| C14 | C13 | C18 | 119.7° | 119.9° |
| C9 | C8 | C11 | 119.2° | 120.1° |
| C8 | C9 | N10 | 178.6° | 180.0° |
| C8 | C11 | C20 | 118.9° | 119.9° |
| C8 | C11 | O12 | 118.7° | 120.1° |
| C20 | C11 | O12 | 122.4° | 120.0° |
| C11 | C20 | H4 | 120.5° | 120.0° |
| C11 | O12 | C13 | 119.2° | 118.0° |
| C16 | C17 | C18 | 120.1° | 120.1° |
| C16 | C17 | H3 | 119.9° | 120.0° |
| C17 | C16 | H8 | 120.2° | 120.0° |
| O12 | C13 | C18 | 118.2° | 120.1° |
| C13 | C18 | C17 | 120.2° | 120.0° |
| C13 | C18 | H9 | 119.9° | 120.0° |
| C18 | C17 | H3 | 120.0° | 120.0° |
| C17 | C18 | H9 | 119.9° | 120.0° |
| H5 | C19 | H6 | 109.4° | 109.4° |
| H5 | C19 | H7 | 109.5° | 109.5° |
| H6 | C19 | H7 | 109.5° | 109.5° |
| H10 | C30 | H11 | 109.5° | 109.4° |
| H10 | C30 | H12 | 109.5° | 109.5° |
| H11 | C30 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C29 | N3 | 179.7° | 179.9° |
| O1 | C2 | C29 | C24 | 179.9° | 180.0° |
| O1 | C2 | N3 | C4 | 0.5° | 0.1° |
| O1 | C2 | N3 | C21 | 179.9° | 179.8° |
| O1 | C2 | C29 | H13 | 0.0° | 0.1° |
| F27 | C25 | C24 | C29 | 0.7° | 120.2° |
| F27 | C25 | F28 | C24 | 120.7° | 120.0° |
| F27 | C25 | F28 | F26 | 118.6° | 120.0° |
| F27 | C25 | C24 | F26 | 120.4° | 120.0° |
| F27 | C25 | C24 | N23 | 179.8° | 60.0° |
| C2 | C29 | C24 | H13 | 180.0° | 180.0° |
| C2 | C29 | C24 | C25 | 179.8° | 180.0° |
| C2 | C29 | C24 | N23 | 0.3° | 0.2° |
| C29 | C2 | N3 | C4 | 179.7° | 180.0° |
| C29 | C2 | N3 | C21 | 0.1° | 0.3° |
| C24 | C29 | C2 | N3 | 0.3° | 0.1° |
| C29 | C24 | C25 | F28 | 119.8° | 119.8° |
| C29 | C24 | C25 | N23 | 179.5° | 179.8° |
| C29 | C24 | C25 | F26 | 121.1° | 0.2° |
| C29 | C24 | N23 | C21 | 0.0° | 0.3° |
| C29 | C24 | N23 | H14 | 180.0° | 180.0° |
| C30 | O6 | C5 | C7 | 6.2° | 0.0° |
| C30 | O6 | C5 | C4 | 173.7° | 180.0° |
| O6 | C30 | H10 | H11 | 120.0° | 120.0° |
| O6 | C30 | H10 | H12 | 120.0° | 120.1° |
| O6 | C30 | H11 | H12 | 120.0° | 120.0° |
| C2 | N3 | C4 | C5 | 93.3° | 90.0° |
| C2 | N3 | C4 | C21 | 179.6° | 179.7° |
| C2 | N3 | C4 | C20 | 88.2° | 90.3° |
| C2 | N3 | C21 | N23 | 0.1° | 0.3° |
| C2 | N3 | C21 | O22 | 179.7° | 179.7° |
| N3 | C2 | C29 | H13 | 179.7° | 180.0° |
| F28 | C25 | C24 | F26 | 119.1° | 120.0° |
| F28 | C25 | C24 | N23 | 59.8° | 60.0° |
| C25 | C24 | N23 | C21 | 179.6° | 180.0° |
| C25 | C24 | C29 | H13 | 0.2° | 0.0° |
| C25 | C24 | N23 | H14 | 0.4° | 0.3° |
| F26 | C25 | C24 | N23 | 59.4° | 180.0° |
| O6 | C5 | C7 | C4 | 179.9° | 180.0° |
| O6 | C5 | C4 | N3 | 0.7° | 0.0° |
| O6 | C5 | C7 | C8 | 179.9° | 180.0° |
| O6 | C5 | C4 | C20 | 179.2° | 179.7° |
| O6 | C5 | C7 | H1 | 0.1° | 0.0° |
| C5 | O6 | C30 | H10 | 180.0° | 60.0° |
| C5 | O6 | C30 | H11 | 60.0° | 60.0° |
| C5 | O6 | C30 | H12 | 60.0° | 180.0° |
| C24 | N23 | C21 | N3 | 0.1° | 0.0° |
| C24 | N23 | C21 | H14 | 180.0° | 179.7° |
| C24 | N23 | C21 | O22 | 179.7° | 180.0° |
| N23 | C24 | C29 | H13 | 179.8° | 179.7° |
| C19 | C14 | C15 | C13 | 178.8° | 180.0° |
| C19 | C14 | C15 | C16 | 179.6° | 180.0° |
| C19 | C14 | C13 | O12 | 1.4° | 0.0° |
| C19 | C14 | C13 | C18 | 180.0° | 179.7° |
| C19 | C14 | C15 | H2 | 0.4° | 0.0° |
| C14 | C19 | H5 | H6 | 120.0° | 120.0° |
| C14 | C19 | H5 | H7 | 120.0° | 120.1° |
| C14 | C19 | H6 | H7 | 120.0° | 120.1° |
| C7 | C5 | C4 | N3 | 179.4° | 180.0° |
| C5 | C7 | C8 | H1 | 180.0° | 179.9° |
| C7 | C5 | C4 | C20 | 0.9° | 0.3° |
| C5 | C7 | C8 | C9 | 179.9° | 180.0° |
| C5 | C7 | C8 | C11 | 0.3° | 0.0° |
| C5 | C4 | N3 | C20 | 178.6° | 179.7° |
| C5 | C4 | N3 | C21 | 87.1° | 89.7° |
| C4 | C5 | C7 | C8 | 0.0° | 0.0° |
| C5 | C4 | C20 | C11 | 1.6° | 0.5° |
| C4 | C5 | C7 | H1 | 180.0° | 179.9° |
| C5 | C4 | C20 | H4 | 178.4° | 179.7° |
| C4 | N3 | C21 | N23 | 179.5° | 180.0° |
| C4 | N3 | C21 | O22 | 0.0° | 0.0° |
| N3 | C4 | C20 | C11 | 179.9° | 179.8° |
| N3 | C4 | C20 | H4 | 0.1° | 0.0° |
| C21 | N3 | C4 | C20 | 91.4° | 90.0° |
| N3 | C21 | N23 | O22 | 179.6° | 180.0° |
| N3 | C21 | N23 | H14 | 179.9° | 179.7° |
| C7 | C8 | C9 | C11 | 179.6° | 180.0° |
| C7 | C8 | C11 | C20 | 0.3° | 0.2° |
| C7 | C8 | C9 | N10 | 174.9° | 50.3° |
| C7 | C8 | C11 | O12 | 179.5° | 180.0° |
| C4 | C20 | C11 | C8 | 1.2° | 0.5° |
| C4 | C20 | C11 | H4 | 180.0° | 179.8° |
| C4 | C20 | C11 | O12 | 179.6° | 179.7° |
| C14 | C15 | C16 | H2 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.1° | 0.3° |
| C15 | C14 | C13 | O12 | 179.8° | 180.0° |
| C15 | C14 | C13 | C18 | 1.2° | 0.3° |
| C15 | C14 | C19 | H5 | 89.5° | 90.0° |
| C15 | C14 | C19 | H6 | 150.6° | 150.0° |
| C15 | C14 | C19 | H7 | 30.6° | 30.0° |
| C14 | C15 | C16 | H8 | 179.9° | 179.9° |
| C16 | C15 | C14 | C13 | 0.8° | 0.0° |
| C15 | C16 | C17 | H8 | 180.0° | 179.8° |
| C15 | C16 | C17 | C18 | 0.5° | 0.3° |
| C15 | C16 | C17 | H3 | 179.5° | 179.7° |
| C14 | C13 | O12 | C11 | 62.2° | 174.4° |
| C14 | C13 | O12 | C18 | 178.7° | 179.7° |
| C14 | C13 | C18 | C17 | 0.7° | 0.3° |
| C13 | C14 | C15 | H2 | 179.2° | 180.0° |
| C13 | C14 | C19 | H5 | 89.3° | 90.0° |
| C13 | C14 | C19 | H6 | 30.6° | 30.0° |
| C13 | C14 | C19 | H7 | 150.6° | 150.0° |
| C14 | C13 | C18 | H9 | 179.2° | 179.7° |
| O22 | C21 | N23 | H14 | 0.3° | 0.3° |
| C9 | C8 | C11 | C20 | 179.3° | 179.8° |
| C9 | C8 | C11 | O12 | 0.1° | 0.0° |
| C9 | C8 | C7 | H1 | 0.1° | 0.0° |
| C8 | C11 | C20 | O12 | 179.2° | 179.8° |
| C11 | C8 | C9 | N10 | 5.5° | 129.7° |
| C8 | C11 | O12 | C13 | 154.4° | 85.6° |
| C11 | C8 | C7 | H1 | 179.7° | 180.0° |
| C8 | C11 | C20 | H4 | 178.8° | 179.7° |
| C20 | C11 | O12 | C13 | 26.4° | 94.2° |
| C11 | O12 | C13 | C18 | 119.1° | 5.3° |
| O12 | C11 | C20 | H4 | 0.4° | 0.0° |
| C16 | C17 | C18 | C13 | 0.1° | 0.0° |
| C16 | C17 | C18 | H3 | 180.0° | 179.9° |
| C17 | C16 | C15 | H2 | 180.0° | 179.8° |
| C16 | C17 | C18 | H9 | 179.9° | 180.0° |
| O12 | C13 | C18 | C17 | 179.5° | 180.0° |
| O12 | C13 | C18 | H9 | 0.5° | 0.0° |
| C13 | C18 | C17 | H9 | 180.0° | 180.0° |
| C13 | C18 | C17 | H3 | 179.9° | 180.0° |
| C18 | C17 | C16 | H8 | 179.5° | 180.0° |
| H2 | C15 | C16 | H8 | 0.0° | 0.0° |
| H3 | C17 | C16 | H8 | 0.5° | 0.1° |
| H3 | C17 | C18 | H9 | 0.1° | 0.0° |
| H5 | C19 | H6 | H7 | 120.0° | 120.0° |
| H10 | C30 | H11 | H12 | 120.0° | 119.9° |
