3UT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N23 | C24 | doub | 1.32Å | 1.32Å | Aromatic |
| N23 | C22 | sing | 1.32Å | 1.34Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| F27 | C22 | sing | 1.35Å | 1.34Å | |
| C22 | C21 | doub | 1.40Å | 1.41Å | Aromatic |
| C25 | C26 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C26 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | C1 | sing | 1.48Å | 1.40Å | |
| N19 | C17 | sing | 1.37Å | 1.34Å | |
| C1 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | N18 | doub | 1.30Å | 1.33Å | |
| C17 | O16 | sing | 1.35Å | 1.36Å | |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| N18 | C10 | sing | 1.47Å | 1.51Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| O16 | C15 | sing | 1.44Å | 1.47Å | |
| C5 | C10 | sing | 1.50Å | 1.54Å | |
| C5 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C15 | sing | 1.54Å | 1.50Å | |
| C10 | C9 | sing | 1.50Å | 1.53Å | |
| C4 | O7 | sing | 1.36Å | 1.37Å | |
| C9 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| O7 | C8 | sing | 1.35Å | 1.37Å | |
| C14 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C20 | sing | 1.48Å | 1.41Å | |
| C13 | N12 | doub | 1.33Å | 1.34Å | Aromatic |
| C28 | C20 | sing | 1.50Å | 1.40Å | |
| C28 | O29 | sing | 1.43Å | 1.46Å | |
| C11 | N12 | sing | 1.32Å | 1.34Å | Aromatic |
| C11 | F33 | sing | 1.35Å | 1.34Å | |
| C20 | C32 | doub | 1.32Å | 1.40Å | |
| O29 | C30 | sing | 1.43Å | 1.45Å | |
| C30 | C31 | sing | 1.53Å | 1.52Å | |
| C32 | C31 | sing | 1.50Å | 1.39Å | |
| C28 | H1 | sing | 1.09Å | 1.10Å | |
| C28 | H2 | sing | 1.09Å | 1.10Å | |
| C30 | H3 | sing | 1.09Å | 1.10Å | |
| C30 | H4 | sing | 1.09Å | 1.10Å | |
| C31 | H5 | sing | 1.09Å | 1.10Å | |
| C31 | H6 | sing | 1.09Å | 1.10Å | |
| C32 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| N19 | H11 | sing | 0.97Å | 1.00Å | |
| N19 | H12 | sing | 0.97Å | 1.00Å | |
| C6 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å | |
| C26 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| C24 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | N23 | C22 | 120.9° | 121.8° |
| N23 | C24 | C25 | 120.2° | 121.1° |
| N23 | C24 | H18 | 119.9° | 119.5° |
| N23 | C22 | F27 | 117.2° | 119.7° |
| N23 | C22 | C21 | 122.1° | 120.5° |
| C24 | C25 | C26 | 120.5° | 119.3° |
| C24 | C25 | H17 | 119.7° | 120.4° |
| C25 | C24 | H18 | 119.9° | 119.5° |
| F27 | C22 | C21 | 120.6° | 119.7° |
| C22 | C21 | C26 | 117.7° | 118.9° |
| C22 | C21 | C1 | 121.6° | 120.5° |
| C25 | C26 | C21 | 118.5° | 118.3° |
| C25 | C26 | H16 | 120.7° | 120.8° |
| C26 | C25 | H17 | 119.8° | 120.3° |
| C26 | C21 | C1 | 120.7° | 120.5° |
| C21 | C26 | H16 | 120.7° | 120.9° |
| C21 | C1 | C6 | 119.7° | 120.1° |
| C21 | C1 | C2 | 121.5° | 120.1° |
| N19 | C17 | N18 | 125.3° | 123.1° |
| N19 | C17 | O16 | 122.2° | 123.1° |
| C17 | N19 | H11 | 120.0° | 120.0° |
| C17 | N19 | H12 | 120.0° | 120.0° |
| C6 | C1 | C2 | 118.8° | 119.8° |
| C1 | C6 | C5 | 121.1° | 120.2° |
| C1 | C6 | H13 | 119.4° | 119.9° |
| C1 | C2 | C3 | 120.4° | 119.8° |
| C1 | C2 | H15 | 119.8° | 120.1° |
| N18 | C17 | O16 | 112.4° | 113.8° |
| C17 | N18 | C10 | 110.2° | 108.2° |
| C17 | O16 | C15 | 108.9° | 107.8° |
| C6 | C5 | C10 | 119.5° | 119.7° |
| C6 | C5 | C4 | 119.5° | 119.9° |
| C5 | C6 | H13 | 119.5° | 119.9° |
| N18 | C10 | C5 | 110.8° | 110.8° |
| N18 | C10 | C15 | 102.6° | 102.6° |
| N18 | C10 | C9 | 105.9° | 111.0° |
| C2 | C3 | C4 | 120.9° | 120.3° |
| C2 | C3 | H14 | 119.5° | 119.8° |
| C3 | C2 | H15 | 119.8° | 120.1° |
| O16 | C15 | C10 | 105.8° | 101.3° |
| O16 | C15 | H9 | 110.4° | 111.1° |
| O16 | C15 | H10 | 110.4° | 111.2° |
| C10 | C5 | C4 | 121.0° | 120.4° |
| C5 | C10 | C15 | 112.4° | 110.2° |
| C5 | C10 | C9 | 111.2° | 111.5° |
| C5 | C4 | C3 | 119.3° | 119.9° |
| C5 | C4 | O7 | 123.1° | 120.9° |
| C3 | C4 | O7 | 117.6° | 119.2° |
| C4 | C3 | H14 | 119.5° | 119.9° |
| C15 | C10 | C9 | 113.4° | 110.4° |
| C10 | C15 | H9 | 110.4° | 111.0° |
| C10 | C15 | H10 | 110.4° | 111.1° |
| C10 | C9 | C14 | 120.6° | 120.6° |
| C10 | C9 | C8 | 120.6° | 120.6° |
| C4 | O7 | C8 | 119.3° | 120.6° |
| C14 | C9 | C8 | 118.8° | 118.8° |
| C9 | C14 | C13 | 121.0° | 119.1° |
| C9 | C14 | H8 | 119.5° | 120.5° |
| C9 | C8 | O7 | 124.5° | 120.9° |
| C9 | C8 | C11 | 118.1° | 119.1° |
| O7 | C8 | C11 | 117.4° | 120.0° |
| C14 | C13 | C20 | 123.9° | 119.7° |
| C14 | C13 | N12 | 117.5° | 120.5° |
| C13 | C14 | H8 | 119.5° | 120.4° |
| C8 | C11 | N12 | 122.1° | 120.8° |
| C8 | C11 | F33 | 118.5° | 119.6° |
| C20 | C13 | N12 | 118.5° | 119.7° |
| C13 | C20 | C28 | 122.2° | 118.7° |
| C13 | C20 | C32 | 120.6° | 118.6° |
| C13 | N12 | C11 | 122.5° | 121.7° |
| C20 | C28 | O29 | 121.3° | 110.1° |
| C28 | C20 | C32 | 117.2° | 122.7° |
| C20 | C28 | H1 | 106.4° | 109.4° |
| C20 | C28 | H2 | 106.4° | 109.4° |
| C28 | O29 | C30 | 112.2° | 113.1° |
| O29 | C28 | H1 | 106.4° | 109.4° |
| O29 | C28 | H2 | 106.5° | 109.3° |
| N12 | C11 | F33 | 119.4° | 119.7° |
| C20 | C32 | C31 | 124.2° | 122.2° |
| C20 | C32 | H7 | 117.9° | 118.9° |
| O29 | C30 | C31 | 111.5° | 108.4° |
| O29 | C30 | H3 | 109.0° | 109.7° |
| O29 | C30 | H4 | 108.9° | 109.6° |
| C30 | C31 | C32 | 110.7° | 109.6° |
| C31 | C30 | H3 | 109.0° | 109.7° |
| C31 | C30 | H4 | 108.9° | 109.6° |
| C30 | C31 | H5 | 109.2° | 109.4° |
| C30 | C31 | H6 | 109.2° | 109.5° |
| C32 | C31 | H5 | 109.1° | 109.4° |
| C32 | C31 | H6 | 109.1° | 109.4° |
| C31 | C32 | H7 | 117.9° | 118.9° |
| H1 | C28 | H2 | 109.5° | 109.2° |
| H3 | C30 | H4 | 109.5° | 109.8° |
| H5 | C31 | H6 | 109.5° | 109.4° |
| H9 | C15 | H10 | 109.5° | 110.9° |
| H11 | N19 | H12 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N23 | C24 | C25 | H18 | 180.0° | 179.9° |
| C24 | N23 | C22 | F27 | 178.8° | 180.0° |
| C24 | N23 | C22 | C21 | 0.4° | 0.6° |
| N23 | C24 | C25 | C26 | 0.9° | 0.1° |
| N23 | C24 | C25 | H17 | 179.2° | 180.0° |
| C22 | N23 | C24 | C25 | 0.8° | 0.3° |
| N23 | C22 | F27 | C21 | 179.3° | 179.4° |
| N23 | C22 | C21 | C26 | 0.1° | 0.6° |
| N23 | C22 | C21 | C1 | 178.8° | 179.7° |
| C22 | N23 | C24 | H18 | 179.2° | 179.7° |
| C24 | C25 | C26 | H17 | 180.0° | 179.9° |
| C24 | C25 | C26 | C21 | 0.6° | 0.1° |
| C24 | C25 | C26 | H16 | 179.4° | 180.0° |
| F27 | C22 | C21 | C26 | 179.1° | 180.0° |
| F27 | C22 | C21 | C1 | 2.0° | 0.3° |
| C22 | C21 | C26 | C25 | 0.2° | 0.3° |
| C22 | C21 | C26 | C1 | 178.9° | 179.7° |
| C22 | C21 | C1 | C6 | 58.3° | 50.3° |
| C22 | C21 | C1 | C2 | 120.7° | 129.7° |
| C22 | C21 | C26 | H16 | 179.8° | 179.8° |
| C25 | C26 | C21 | H16 | 180.0° | 179.9° |
| C25 | C26 | C21 | C1 | 178.7° | 180.0° |
| C26 | C25 | C24 | H18 | 179.1° | 180.0° |
| C26 | C21 | C1 | C6 | 120.6° | 130.0° |
| C26 | C21 | C1 | C2 | 60.4° | 50.0° |
| C21 | C26 | C25 | H17 | 179.4° | 180.0° |
| C21 | C1 | C6 | C2 | 179.0° | 180.0° |
| C21 | C1 | C6 | C5 | 179.7° | 180.0° |
| C21 | C1 | C2 | C3 | 179.9° | 179.8° |
| C21 | C1 | C6 | H13 | 0.3° | 0.1° |
| C21 | C1 | C2 | H15 | 0.1° | 0.1° |
| C1 | C21 | C26 | H16 | 1.3° | 0.1° |
| N19 | C17 | N18 | O16 | 178.1° | 180.0° |
| N19 | C17 | N18 | C10 | 177.2° | 179.5° |
| N19 | C17 | O16 | C15 | 178.5° | 163.1° |
| C17 | N19 | H11 | H12 | 179.9° | 180.0° |
| C1 | C6 | C5 | H13 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.9° | 0.2° |
| C1 | C6 | C5 | C10 | 179.0° | 179.9° |
| C1 | C6 | C5 | C4 | 0.6° | 0.2° |
| C6 | C1 | C2 | H15 | 179.1° | 179.9° |
| C2 | C1 | C6 | C5 | 1.3° | 0.0° |
| C1 | C2 | C3 | H15 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.3° | 0.2° |
| C2 | C1 | C6 | H13 | 178.7° | 179.9° |
| C1 | C2 | C3 | H14 | 179.8° | 179.8° |
| N18 | C17 | O16 | C15 | 0.4° | 17.0° |
| C17 | N18 | C10 | C5 | 121.9° | 132.3° |
| C17 | N18 | C10 | C15 | 1.7° | 14.7° |
| C17 | N18 | C10 | C9 | 117.4° | 103.2° |
| N18 | C17 | N19 | H11 | 0.0° | 0.0° |
| N18 | C17 | N19 | H12 | 180.0° | 180.0° |
| O16 | C17 | N18 | C10 | 0.9° | 0.5° |
| C17 | O16 | C15 | C10 | 1.5° | 24.3° |
| C17 | O16 | C15 | H9 | 120.9° | 93.7° |
| C17 | O16 | C15 | H10 | 117.9° | 142.3° |
| O16 | C17 | N19 | H11 | 177.9° | 180.0° |
| O16 | C17 | N19 | H12 | 2.1° | 0.0° |
| C6 | C5 | C10 | N18 | 58.4° | 72.6° |
| C6 | C5 | C10 | C4 | 179.6° | 179.7° |
| C6 | C5 | C4 | C3 | 0.5° | 0.2° |
| C6 | C5 | C10 | C15 | 55.7° | 40.2° |
| C6 | C5 | C10 | C9 | 175.9° | 163.3° |
| C6 | C5 | C4 | O7 | 178.3° | 179.7° |
| N18 | C10 | C15 | O16 | 1.9° | 23.0° |
| N18 | C10 | C5 | C15 | 114.1° | 112.8° |
| N18 | C10 | C5 | C9 | 117.5° | 124.1° |
| N18 | C10 | C5 | C4 | 122.0° | 107.7° |
| N18 | C10 | C15 | C9 | 113.8° | 118.3° |
| N18 | C10 | C9 | C14 | 55.6° | 72.7° |
| N18 | C10 | C9 | C8 | 122.5° | 107.4° |
| N18 | C10 | C15 | H9 | 121.3° | 95.0° |
| N18 | C10 | C15 | H10 | 117.6° | 141.1° |
| C2 | C3 | C4 | C5 | 1.0° | 0.0° |
| C2 | C3 | C4 | H14 | 180.0° | 180.0° |
| C2 | C3 | C4 | O7 | 178.8° | 179.5° |
| O16 | C15 | C10 | C5 | 120.9° | 141.0° |
| O16 | C15 | C10 | H9 | 119.4° | 118.0° |
| O16 | C15 | C10 | H10 | 119.4° | 118.1° |
| O16 | C15 | C10 | C9 | 111.9° | 95.3° |
| O16 | C15 | H9 | H10 | 121.7° | 124.2° |
| C10 | C5 | C4 | C3 | 179.9° | 179.9° |
| C5 | C10 | C15 | C9 | 127.2° | 123.7° |
| C10 | C5 | C4 | O7 | 2.1° | 0.5° |
| C5 | C10 | C9 | C14 | 176.0° | 163.3° |
| C5 | C10 | C9 | C8 | 2.1° | 16.6° |
| C5 | C10 | C15 | H9 | 119.7° | 22.9° |
| C5 | C10 | C15 | H10 | 1.5° | 100.9° |
| C10 | C5 | C6 | H13 | 1.0° | 0.0° |
| C5 | C4 | C3 | O7 | 177.9° | 179.6° |
| C4 | C5 | C10 | C15 | 123.9° | 139.5° |
| C4 | C5 | C10 | C9 | 4.5° | 16.4° |
| C5 | C4 | O7 | C8 | 3.1° | 19.7° |
| C4 | C5 | C6 | H13 | 179.4° | 179.8° |
| C5 | C4 | C3 | H14 | 179.0° | 180.0° |
| C3 | C4 | O7 | C8 | 174.7° | 160.7° |
| C4 | C3 | C2 | H15 | 179.8° | 179.9° |
| C15 | C10 | C9 | C14 | 56.2° | 40.3° |
| C15 | C10 | C9 | C8 | 125.7° | 139.5° |
| C10 | C15 | H9 | H10 | 121.7° | 124.0° |
| C10 | C9 | C14 | C8 | 178.2° | 179.9° |
| C10 | C9 | C8 | O7 | 2.9° | 0.2° |
| C10 | C9 | C14 | C13 | 178.6° | 179.8° |
| C10 | C9 | C8 | C11 | 178.2° | 180.0° |
| C10 | C9 | C14 | H8 | 1.4° | 0.2° |
| C9 | C10 | C15 | H9 | 7.5° | 146.7° |
| C9 | C10 | C15 | H10 | 128.6° | 22.8° |
| C4 | O7 | C8 | C9 | 5.8° | 19.6° |
| C4 | O7 | C8 | C11 | 175.3° | 160.7° |
| O7 | C4 | C3 | H14 | 1.2° | 0.5° |
| C14 | C9 | C8 | O7 | 178.9° | 179.9° |
| C9 | C14 | C13 | H8 | 180.0° | 180.0° |
| C14 | C9 | C8 | C11 | 0.0° | 0.2° |
| C9 | C14 | C13 | C20 | 179.9° | 180.0° |
| C9 | C14 | C13 | N12 | 0.7° | 0.3° |
| C9 | C8 | O7 | C11 | 178.9° | 179.7° |
| C8 | C9 | C14 | C13 | 0.5° | 0.0° |
| C9 | C8 | C11 | N12 | 0.1° | 0.2° |
| C9 | C8 | C11 | F33 | 179.4° | 179.8° |
| C8 | C9 | C14 | H8 | 179.6° | 179.9° |
| O7 | C8 | C11 | N12 | 178.8° | 179.9° |
| O7 | C8 | C11 | F33 | 1.7° | 0.1° |
| C14 | C13 | C20 | N12 | 179.4° | 179.7° |
| C14 | C13 | C20 | C28 | 0.7° | 179.7° |
| C14 | C13 | N12 | C11 | 0.6° | 0.2° |
| C14 | C13 | C20 | C32 | 179.7° | 0.3° |
| C8 | C11 | N12 | C13 | 0.2° | 0.0° |
| C8 | C11 | N12 | F33 | 179.5° | 180.0° |
| C13 | C20 | C28 | C32 | 179.6° | 180.0° |
| C13 | C20 | C28 | O29 | 179.9° | 164.4° |
| C20 | C13 | N12 | C11 | 180.0° | 180.0° |
| C13 | C20 | C32 | C31 | 178.5° | 179.6° |
| C13 | C20 | C28 | H1 | 58.3° | 44.1° |
| C13 | C20 | C28 | H2 | 58.5° | 75.5° |
| C13 | C20 | C32 | H7 | 1.5° | 0.4° |
| C20 | C13 | C14 | H8 | 0.1° | 0.0° |
| N12 | C13 | C20 | C28 | 179.9° | 0.0° |
| C13 | N12 | C11 | F33 | 179.7° | 180.0° |
| N12 | C13 | C20 | C32 | 0.3° | 180.0° |
| N12 | C13 | C14 | H8 | 179.3° | 179.7° |
| C20 | C28 | O29 | H1 | 121.6° | 120.2° |
| C20 | C28 | O29 | H2 | 121.6° | 120.2° |
| C20 | C28 | O29 | C30 | 25.8° | 50.5° |
| C28 | C20 | C32 | C31 | 1.1° | 0.4° |
| C20 | C28 | H1 | H2 | 114.7° | 119.7° |
| C28 | C20 | C32 | H7 | 178.9° | 179.6° |
| O29 | C28 | C20 | C32 | 0.5° | 15.6° |
| C28 | O29 | C30 | C31 | 51.3° | 68.7° |
| O29 | C28 | H1 | H2 | 114.7° | 119.6° |
| C28 | O29 | C30 | H3 | 69.1° | 51.0° |
| C28 | O29 | C30 | H4 | 171.6° | 171.6° |
| C20 | C32 | C31 | C30 | 27.0° | 16.7° |
| C20 | C32 | C31 | H7 | 180.0° | 180.0° |
| C32 | C20 | C28 | H1 | 122.1° | 135.8° |
| C32 | C20 | C28 | H2 | 121.2° | 104.6° |
| C20 | C32 | C31 | H5 | 147.1° | 136.7° |
| C20 | C32 | C31 | H6 | 93.2° | 103.4° |
| O29 | C30 | C31 | H3 | 120.3° | 119.7° |
| O29 | C30 | C31 | H4 | 120.3° | 119.6° |
| O29 | C30 | C31 | C32 | 52.1° | 48.1° |
| C30 | O29 | C28 | H1 | 95.9° | 170.7° |
| C30 | O29 | C28 | H2 | 147.4° | 69.8° |
| O29 | C30 | H3 | H4 | 119.1° | 120.5° |
| O29 | C30 | C31 | H5 | 172.2° | 168.1° |
| O29 | C30 | C31 | H6 | 68.1° | 71.9° |
| C30 | C31 | C32 | H5 | 120.2° | 120.0° |
| C30 | C31 | C32 | H6 | 120.2° | 120.1° |
| C31 | C30 | H3 | H4 | 119.0° | 120.5° |
| C30 | C31 | H5 | H6 | 119.5° | 120.0° |
| C30 | C31 | C32 | H7 | 153.0° | 163.3° |
| C32 | C31 | C30 | H3 | 68.3° | 71.6° |
| C32 | C31 | C30 | H4 | 172.4° | 167.8° |
| C32 | C31 | H5 | H6 | 119.4° | 119.9° |
| H3 | C30 | C31 | H5 | 51.9° | 48.4° |
| H3 | C30 | C31 | H6 | 171.6° | 168.4° |
| H4 | C30 | C31 | H5 | 67.5° | 72.2° |
| H4 | C30 | C31 | H6 | 52.2° | 47.7° |
| H5 | C31 | C32 | H7 | 32.9° | 43.3° |
| H6 | C31 | C32 | H7 | 86.8° | 76.6° |
| H14 | C3 | C2 | H15 | 0.2° | 0.1° |
| H16 | C26 | C25 | H17 | 0.6° | 0.1° |
| H17 | C25 | C24 | H18 | 0.8° | 0.1° |
