UTE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| O12 | C13 | sing | 1.36Å | 1.37Å | |
| O12 | C11 | sing | 1.36Å | 1.37Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| O22 | C21 | doub | 1.22Å | 1.23Å | |
| N10 | C9 | trip | 1.14Å | 1.14Å | |
| C11 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.43Å | 1.43Å | |
| C20 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C19 | sing | 1.51Å | 1.53Å | |
| C21 | N23 | sing | 1.35Å | 1.39Å | |
| C21 | N3 | sing | 1.35Å | 1.40Å | |
| N23 | C24 | sing | 1.37Å | 1.40Å | |
| C4 | N3 | sing | 1.40Å | 1.40Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | C2 | sing | 1.35Å | 1.41Å | |
| C5 | C6 | sing | 1.51Å | 1.53Å | |
| F28 | C25 | sing | 1.40Å | 1.33Å | |
| F26 | C25 | sing | 1.40Å | 1.32Å | |
| C24 | C25 | sing | 1.51Å | 1.54Å | |
| C24 | C29 | doub | 1.35Å | 1.40Å | |
| C25 | F27 | sing | 1.40Å | 1.34Å | |
| C2 | C29 | sing | 1.41Å | 1.40Å | |
| C2 | O1 | doub | 1.22Å | 1.23Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| 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) |
| C18 | C17 | C16 | 119.6° | 120.1° |
| C17 | C18 | C13 | 120.8° | 119.9° |
| C18 | C17 | H6 | 120.2° | 120.0° |
| C17 | C18 | H12 | 119.6° | 120.1° |
| C17 | C16 | C15 | 119.9° | 120.1° |
| C16 | C17 | H6 | 120.2° | 119.9° |
| C17 | C16 | H11 | 120.1° | 119.9° |
| C18 | C13 | O12 | 118.2° | 120.0° |
| C18 | C13 | C14 | 119.3° | 119.9° |
| C13 | C18 | H12 | 119.6° | 120.0° |
| C13 | O12 | C11 | 120.7° | 118.0° |
| O12 | C13 | C14 | 122.5° | 120.0° |
| O12 | C11 | C20 | 122.7° | 120.2° |
| O12 | C11 | C8 | 118.3° | 120.1° |
| C16 | C15 | C14 | 120.5° | 120.1° |
| C16 | C15 | H5 | 119.7° | 119.9° |
| C15 | C16 | H11 | 120.0° | 120.0° |
| C13 | C14 | C15 | 119.8° | 119.9° |
| C13 | C14 | C19 | 121.4° | 120.1° |
| O22 | C21 | N23 | 119.1° | 119.6° |
| O22 | C21 | N3 | 121.3° | 119.5° |
| N10 | C9 | C8 | 179.7° | 179.9° |
| C20 | C11 | C8 | 119.0° | 119.8° |
| C11 | C20 | C4 | 120.2° | 120.0° |
| C11 | C20 | H7 | 119.9° | 119.9° |
| C11 | C8 | C9 | 120.1° | 120.1° |
| C11 | C8 | C7 | 120.6° | 119.8° |
| C9 | C8 | C7 | 119.2° | 120.1° |
| C20 | C4 | N3 | 119.8° | 119.9° |
| C20 | C4 | C5 | 120.4° | 120.3° |
| C4 | C20 | H7 | 119.9° | 120.0° |
| C8 | C7 | C5 | 120.3° | 119.9° |
| C8 | C7 | H4 | 119.9° | 120.1° |
| C15 | C14 | C19 | 118.8° | 120.0° |
| C14 | C15 | H5 | 119.7° | 120.0° |
| C14 | C19 | H8 | 109.5° | 109.5° |
| C14 | C19 | H9 | 109.4° | 109.5° |
| C14 | C19 | H10 | 109.4° | 109.5° |
| N23 | C21 | N3 | 119.6° | 120.9° |
| C21 | N23 | C24 | 120.9° | 120.6° |
| C21 | N23 | H14 | 119.5° | 119.6° |
| C21 | N3 | C4 | 119.3° | 119.9° |
| C21 | N3 | C2 | 119.8° | 120.2° |
| N23 | C24 | C25 | 118.2° | 120.1° |
| N23 | C24 | C29 | 119.6° | 119.6° |
| C24 | N23 | H14 | 119.5° | 119.7° |
| N3 | C4 | C5 | 119.8° | 119.8° |
| C4 | N3 | C2 | 120.9° | 119.9° |
| C4 | C5 | C7 | 119.5° | 120.2° |
| C4 | C5 | C6 | 120.4° | 119.9° |
| C7 | C5 | C6 | 120.1° | 119.9° |
| C5 | C7 | H4 | 119.9° | 120.0° |
| N3 | C2 | C29 | 120.0° | 119.4° |
| N3 | C2 | O1 | 120.1° | 120.3° |
| C5 | C6 | H1 | 109.5° | 109.4° |
| C5 | C6 | H2 | 109.5° | 109.5° |
| C5 | C6 | H3 | 109.5° | 109.4° |
| F28 | C25 | F26 | 108.3° | 109.5° |
| F28 | C25 | C24 | 109.5° | 109.5° |
| F28 | C25 | F27 | 109.4° | 109.4° |
| F26 | C25 | C24 | 108.3° | 109.5° |
| F26 | C25 | F27 | 109.9° | 109.5° |
| C25 | C24 | C29 | 122.2° | 120.2° |
| C24 | C25 | F27 | 111.4° | 109.5° |
| C24 | C29 | C2 | 120.2° | 119.1° |
| C24 | C29 | H13 | 119.9° | 120.4° |
| C29 | C2 | O1 | 119.9° | 120.3° |
| C2 | C29 | H13 | 119.9° | 120.5° |
| H1 | C6 | H2 | 109.5° | 109.5° |
| H1 | C6 | H3 | 109.4° | 109.5° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H8 | C19 | H9 | 109.5° | 109.5° |
| H8 | C19 | H10 | 109.5° | 109.4° |
| H9 | C19 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | H6 | 180.0° | 179.9° |
| C17 | C18 | C13 | H12 | 180.0° | 179.9° |
| C17 | C18 | C13 | O12 | 179.3° | 179.7° |
| C18 | C17 | C16 | C15 | 0.0° | 0.1° |
| C17 | C18 | C13 | C14 | 1.0° | 0.0° |
| C18 | C17 | C16 | H11 | 179.9° | 180.0° |
| C16 | C17 | C18 | C13 | 0.5° | 0.1° |
| C17 | C16 | C15 | H11 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.1° | 0.0° |
| C17 | C16 | C15 | H5 | 179.9° | 179.9° |
| C16 | C17 | C18 | H12 | 179.5° | 180.0° |
| C18 | C13 | O12 | C14 | 178.3° | 179.7° |
| C18 | C13 | O12 | C11 | 119.1° | 5.3° |
| C18 | C13 | C14 | C15 | 0.9° | 0.0° |
| C18 | C13 | C14 | C19 | 179.5° | 179.9° |
| C13 | C18 | C17 | H6 | 179.5° | 180.0° |
| C13 | O12 | C11 | C20 | 27.0° | 94.1° |
| C13 | O12 | C11 | C8 | 153.5° | 85.3° |
| O12 | C13 | C14 | C15 | 179.2° | 179.8° |
| O12 | C13 | C14 | C19 | 1.2° | 0.3° |
| O12 | C13 | C18 | H12 | 0.7° | 0.2° |
| C11 | O12 | C13 | C14 | 62.6° | 174.5° |
| O12 | C11 | C20 | C8 | 179.4° | 179.4° |
| O12 | C11 | C8 | C9 | 0.3° | 0.3° |
| O12 | C11 | C20 | C4 | 179.9° | 180.0° |
| O12 | C11 | C8 | C7 | 179.7° | 179.7° |
| O12 | C11 | C20 | H7 | 0.0° | 0.2° |
| C16 | C15 | C14 | C13 | 0.4° | 0.0° |
| C16 | C15 | C14 | H5 | 180.0° | 179.9° |
| C16 | C15 | C14 | C19 | 180.0° | 179.9° |
| C15 | C16 | C17 | H6 | 180.0° | 180.0° |
| C13 | C14 | C15 | C19 | 179.6° | 179.9° |
| C13 | C14 | C15 | H5 | 179.6° | 180.0° |
| C13 | C14 | C19 | H8 | 90.2° | 90.0° |
| C13 | C14 | C19 | H9 | 149.8° | 150.0° |
| C13 | C14 | C19 | H10 | 29.8° | 30.0° |
| C14 | C13 | C18 | H12 | 179.0° | 179.9° |
| O22 | C21 | N23 | N3 | 179.9° | 180.0° |
| O22 | C21 | N23 | C24 | 179.8° | 179.5° |
| O22 | C21 | N3 | C4 | 0.2° | 0.2° |
| O22 | C21 | N3 | C2 | 180.0° | 180.0° |
| O22 | C21 | N23 | H14 | 0.2° | 0.0° |
| N10 | C9 | C8 | C11 | 11.9° | 22.0° |
| N10 | C9 | C8 | C7 | 168.1° | 157.9° |
| C20 | C11 | C8 | C9 | 179.7° | 179.7° |
| C11 | C20 | C4 | H7 | 180.0° | 179.8° |
| C20 | C11 | C8 | C7 | 0.3° | 0.3° |
| C11 | C20 | C4 | N3 | 179.8° | 179.7° |
| C11 | C20 | C4 | C5 | 0.5° | 0.6° |
| C11 | C8 | C9 | C7 | 180.0° | 180.0° |
| C8 | C11 | C20 | C4 | 0.5° | 0.6° |
| C11 | C8 | C7 | C5 | 0.1° | 0.0° |
| C11 | C8 | C7 | H4 | 179.9° | 180.0° |
| C8 | C11 | C20 | H7 | 179.5° | 179.7° |
| C9 | C8 | C7 | C5 | 179.9° | 180.0° |
| C9 | C8 | C7 | H4 | 0.1° | 0.0° |
| C20 | C4 | N3 | C21 | 92.0° | 90.0° |
| C20 | C4 | N3 | C5 | 179.2° | 179.7° |
| C20 | C4 | C5 | C7 | 0.4° | 0.3° |
| C20 | C4 | N3 | C2 | 87.8° | 89.8° |
| C20 | C4 | C5 | C6 | 179.7° | 179.8° |
| C8 | C7 | C5 | C4 | 0.1° | 0.1° |
| C8 | C7 | C5 | H4 | 180.0° | 180.0° |
| C8 | C7 | C5 | C6 | 180.0° | 180.0° |
| C15 | C14 | C19 | H8 | 90.2° | 90.1° |
| C15 | C14 | C19 | H9 | 29.8° | 30.0° |
| C15 | C14 | C19 | H10 | 149.8° | 150.0° |
| C14 | C15 | C16 | H11 | 179.9° | 180.0° |
| C19 | C14 | C15 | H5 | 0.0° | 0.1° |
| C14 | C19 | H8 | H9 | 120.0° | 120.0° |
| C14 | C19 | H8 | H10 | 120.0° | 120.0° |
| C14 | C19 | H9 | H10 | 120.0° | 120.0° |
| C21 | N23 | C24 | H14 | 180.0° | 179.5° |
| N23 | C21 | N3 | C4 | 179.6° | 179.7° |
| N23 | C21 | N3 | C2 | 0.1° | 0.1° |
| C21 | N23 | C24 | C25 | 180.0° | 179.7° |
| C21 | N23 | C24 | C29 | 0.4° | 0.8° |
| N3 | C21 | N23 | C24 | 0.4° | 0.6° |
| C21 | N3 | C4 | C2 | 179.8° | 179.8° |
| C21 | N3 | C4 | C5 | 87.3° | 90.3° |
| C21 | N3 | C2 | C29 | 0.0° | 0.2° |
| C21 | N3 | C2 | O1 | 180.0° | 179.8° |
| N3 | C21 | N23 | H14 | 179.7° | 179.9° |
| N23 | C24 | C25 | F28 | 27.6° | 60.5° |
| N23 | C24 | C25 | F26 | 90.3° | 59.5° |
| N23 | C24 | C25 | C29 | 179.5° | 179.5° |
| N23 | C24 | C25 | F27 | 148.7° | 179.5° |
| N23 | C24 | C29 | C2 | 0.3° | 0.5° |
| N23 | C24 | C29 | H13 | 179.7° | 180.0° |
| N3 | C4 | C5 | C7 | 179.6° | 180.0° |
| N3 | C4 | C5 | C6 | 0.5° | 0.1° |
| C4 | N3 | C2 | C29 | 179.8° | 180.0° |
| C4 | N3 | C2 | O1 | 0.3° | 0.0° |
| N3 | C4 | C20 | H7 | 0.2° | 0.1° |
| C4 | C5 | C7 | C6 | 179.9° | 179.9° |
| C5 | C4 | N3 | C2 | 93.0° | 89.9° |
| C4 | C5 | C6 | H1 | 90.0° | 90.0° |
| C4 | C5 | C6 | H2 | 149.9° | 150.0° |
| C4 | C5 | C6 | H3 | 29.9° | 29.9° |
| C4 | C5 | C7 | H4 | 179.9° | 179.9° |
| C5 | C4 | C20 | H7 | 179.4° | 179.7° |
| C7 | C5 | C6 | H1 | 90.0° | 90.0° |
| C7 | C5 | C6 | H2 | 30.0° | 30.0° |
| C7 | C5 | C6 | H3 | 150.0° | 150.0° |
| N3 | C2 | C29 | C24 | 0.0° | 0.0° |
| N3 | C2 | C29 | O1 | 180.0° | 180.0° |
| N3 | C2 | C29 | H13 | 179.9° | 179.5° |
| C5 | C6 | H1 | H2 | 120.0° | 120.0° |
| C5 | C6 | H1 | H3 | 120.0° | 119.9° |
| C5 | C6 | H2 | H3 | 120.0° | 120.0° |
| C6 | C5 | C7 | H4 | 0.1° | 0.0° |
| F28 | C25 | F26 | C24 | 118.7° | 120.0° |
| F28 | C25 | F26 | F27 | 119.5° | 120.0° |
| F28 | C25 | C24 | F27 | 121.1° | 119.9° |
| F28 | C25 | C24 | C29 | 152.8° | 120.0° |
| F26 | C25 | C24 | F27 | 121.0° | 120.0° |
| F26 | C25 | C24 | C29 | 89.2° | 120.0° |
| C25 | C24 | C29 | C2 | 179.8° | 180.0° |
| C25 | C24 | C29 | H13 | 0.2° | 0.5° |
| C25 | C24 | N23 | H14 | 0.1° | 0.2° |
| C29 | C24 | C25 | F27 | 31.7° | 0.0° |
| C24 | C29 | C2 | H13 | 180.0° | 179.5° |
| C24 | C29 | C2 | O1 | 179.9° | 180.0° |
| C29 | C24 | N23 | H14 | 179.6° | 179.7° |
| O1 | C2 | C29 | H13 | 0.1° | 0.5° |
| H1 | C6 | H2 | H3 | 120.0° | 120.0° |
| H5 | C15 | C16 | H11 | 0.1° | 0.0° |
| H6 | C17 | C16 | H11 | 0.1° | 0.1° |
| H6 | C17 | C18 | H12 | 0.5° | 0.1° |
| H8 | C19 | H9 | H10 | 120.0° | 120.0° |
