JUN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F29 | C28 | sing | 1.40Å | 1.36Å | |
| F31 | C28 | sing | 1.40Å | 1.36Å | |
| O4 | S3 | doub | 1.42Å | 1.45Å | |
| F30 | C28 | sing | 1.40Å | 1.37Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C28 | C26 | sing | 1.53Å | 1.53Å | |
| C2 | S3 | sing | 1.81Å | 1.79Å | |
| S3 | O5 | doub | 1.42Å | 1.44Å | |
| S3 | C6 | sing | 1.76Å | 1.77Å | |
| F35 | C32 | sing | 1.40Å | 1.37Å | |
| F34 | C32 | sing | 1.40Å | 1.35Å | |
| C26 | C32 | sing | 1.53Å | 1.52Å | |
| C26 | C23 | sing | 1.51Å | 1.52Å | |
| C26 | O27 | sing | 1.43Å | 1.42Å | |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C32 | F33 | sing | 1.40Å | 1.35Å | |
| C6 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | N19 | sing | 1.40Å | 1.41Å | |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| N19 | C17 | sing | 1.35Å | 1.37Å | |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C12 | sing | 1.51Å | 1.49Å | |
| C17 | O18 | doub | 1.21Å | 1.22Å | |
| C17 | C12 | sing | 1.51Å | 1.52Å | |
| C12 | N13 | sing | 1.46Å | 1.46Å | |
| N13 | C14 | sing | 1.35Å | 1.38Å | |
| O15 | C14 | doub | 1.21Å | 1.22Å | |
| C14 | C16 | sing | 1.51Å | 1.50Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.08Å | 1.08Å | |
| C24 | H16 | sing | 1.08Å | 1.08Å | |
| N13 | H17 | sing | 0.97Å | 1.00Å | |
| N19 | H18 | sing | 0.97Å | 1.00Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å | |
| O27 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F29 | C28 | F31 | 106.7° | 109.5° |
| F29 | C28 | F30 | 109.4° | 109.5° |
| F29 | C28 | C26 | 110.0° | 109.5° |
| F31 | C28 | F30 | 106.3° | 109.5° |
| F31 | C28 | C26 | 110.1° | 109.5° |
| O4 | S3 | C2 | 111.2° | 110.5° |
| O4 | S3 | O5 | 121.3° | 121.1° |
| O4 | S3 | C6 | 105.9° | 104.2° |
| F30 | C28 | C26 | 114.0° | 109.5° |
| C1 | C2 | S3 | 115.0° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.1° | 109.4° |
| C1 | C2 | H5 | 108.1° | 109.4° |
| C28 | C26 | C32 | 110.7° | 109.4° |
| C28 | C26 | C23 | 113.3° | 109.5° |
| C28 | C26 | O27 | 107.9° | 109.5° |
| C2 | S3 | O5 | 105.7° | 110.5° |
| C2 | S3 | C6 | 105.2° | 104.4° |
| S3 | C2 | H4 | 108.1° | 109.5° |
| S3 | C2 | H5 | 108.1° | 109.5° |
| O5 | S3 | C6 | 106.5° | 104.3° |
| S3 | C6 | C7 | 118.4° | 120.0° |
| S3 | C6 | C11 | 119.1° | 120.0° |
| F35 | C32 | F34 | 109.4° | 109.5° |
| F35 | C32 | C26 | 112.6° | 109.5° |
| F35 | C32 | F33 | 108.6° | 109.4° |
| F34 | C32 | C26 | 110.1° | 109.5° |
| F34 | C32 | F33 | 104.8° | 109.5° |
| C32 | C26 | C23 | 110.8° | 109.5° |
| C32 | C26 | O27 | 103.1° | 109.5° |
| C26 | C32 | F33 | 111.1° | 109.5° |
| C23 | C26 | O27 | 110.6° | 109.5° |
| C26 | C23 | C22 | 123.0° | 119.9° |
| C26 | C23 | C24 | 119.3° | 120.0° |
| C26 | O27 | H20 | 109.5° | 114.0° |
| C6 | C7 | C8 | 119.6° | 120.0° |
| C7 | C6 | C11 | 122.5° | 120.0° |
| C6 | C7 | H6 | 120.2° | 120.0° |
| C7 | C8 | C9 | 119.0° | 120.0° |
| C8 | C7 | H6 | 120.2° | 120.0° |
| C7 | C8 | H7 | 120.5° | 120.0° |
| C23 | C22 | C21 | 122.2° | 120.0° |
| C22 | C23 | C24 | 117.7° | 120.1° |
| C23 | C22 | H15 | 118.9° | 120.0° |
| C22 | C21 | C20 | 119.2° | 119.9° |
| C22 | C21 | H14 | 120.4° | 120.0° |
| C21 | C22 | H15 | 118.9° | 120.0° |
| C6 | C11 | C10 | 117.4° | 120.0° |
| C6 | C11 | H9 | 121.3° | 120.0° |
| C23 | C24 | C25 | 120.7° | 120.1° |
| C23 | C24 | H16 | 119.7° | 120.0° |
| C21 | C20 | C25 | 119.4° | 119.8° |
| C21 | C20 | N19 | 118.5° | 120.1° |
| C20 | C21 | H14 | 120.4° | 120.0° |
| C8 | C9 | C10 | 120.5° | 120.0° |
| C8 | C9 | C12 | 117.9° | 120.0° |
| C9 | C8 | H7 | 120.5° | 120.0° |
| C24 | C25 | C20 | 120.8° | 119.9° |
| C25 | C24 | H16 | 119.6° | 119.9° |
| C24 | C25 | H19 | 119.6° | 120.0° |
| C25 | C20 | N19 | 122.0° | 120.1° |
| C20 | C25 | H19 | 119.6° | 120.0° |
| C20 | N19 | C17 | 124.0° | 120.0° |
| C20 | N19 | H18 | 118.0° | 120.0° |
| C11 | C10 | C9 | 120.9° | 120.0° |
| C11 | C10 | H8 | 119.6° | 120.0° |
| C10 | C11 | H9 | 121.3° | 120.0° |
| N19 | C17 | O18 | 123.8° | 120.0° |
| N19 | C17 | C12 | 112.0° | 120.0° |
| C17 | N19 | H18 | 118.0° | 120.0° |
| C10 | C9 | C12 | 121.6° | 120.0° |
| C9 | C10 | H8 | 119.5° | 120.0° |
| C9 | C12 | C17 | 108.0° | 109.5° |
| C9 | C12 | N13 | 113.6° | 109.5° |
| C9 | C12 | H10 | 109.6° | 109.5° |
| O18 | C17 | C12 | 124.2° | 120.0° |
| C17 | C12 | N13 | 106.3° | 109.5° |
| C17 | C12 | H10 | 109.2° | 109.4° |
| C12 | N13 | C14 | 120.9° | 120.0° |
| N13 | C12 | H10 | 110.0° | 109.5° |
| C12 | N13 | H17 | 119.5° | 120.0° |
| N13 | C14 | O15 | 124.6° | 119.9° |
| N13 | C14 | C16 | 113.2° | 120.0° |
| C14 | N13 | H17 | 119.6° | 120.0° |
| O15 | C14 | C16 | 122.2° | 120.1° |
| C14 | C16 | H11 | 109.5° | 109.5° |
| C14 | C16 | H12 | 109.4° | 109.5° |
| C14 | C16 | H13 | 109.4° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H4 | C2 | H5 | 109.5° | 109.4° |
| H11 | C16 | H12 | 109.4° | 109.4° |
| H11 | C16 | H13 | 109.5° | 109.5° |
| H12 | C16 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F29 | C28 | F31 | F30 | 116.7° | 120.0° |
| F29 | C28 | F31 | C26 | 119.3° | 120.0° |
| F29 | C28 | F30 | C26 | 123.6° | 120.0° |
| F29 | C28 | C26 | C32 | 55.5° | 60.0° |
| F29 | C28 | C26 | C23 | 69.6° | 59.9° |
| F29 | C28 | C26 | O27 | 167.6° | 180.0° |
| F31 | C28 | F30 | C26 | 121.5° | 120.0° |
| F31 | C28 | C26 | C32 | 61.8° | 60.0° |
| F31 | C28 | C26 | C23 | 173.1° | 180.0° |
| F31 | C28 | C26 | O27 | 50.3° | 60.0° |
| O4 | S3 | C2 | C1 | 63.6° | 68.4° |
| O4 | S3 | C2 | O5 | 133.4° | 136.8° |
| O4 | S3 | C2 | C6 | 114.2° | 111.6° |
| O4 | S3 | O5 | C6 | 120.9° | 116.7° |
| O4 | S3 | C6 | C7 | 12.0° | 26.0° |
| O4 | S3 | C6 | C11 | 166.7° | 154.0° |
| O4 | S3 | C2 | H4 | 57.2° | 171.6° |
| O4 | S3 | C2 | H5 | 175.6° | 51.6° |
| F30 | C28 | C26 | C32 | 178.8° | 180.0° |
| F30 | C28 | C26 | C23 | 53.8° | 60.0° |
| F30 | C28 | C26 | O27 | 69.1° | 60.0° |
| C1 | C2 | S3 | H4 | 120.8° | 120.0° |
| C1 | C2 | S3 | H5 | 120.8° | 120.0° |
| C1 | C2 | S3 | O5 | 163.0° | 68.4° |
| C1 | C2 | S3 | C6 | 50.6° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 117.5° | 119.9° |
| C28 | C26 | C32 | F35 | 58.5° | 174.8° |
| C28 | C26 | C32 | F34 | 63.8° | 65.2° |
| C28 | C26 | C32 | C23 | 126.5° | 120.0° |
| C28 | C26 | C32 | O27 | 115.1° | 120.0° |
| C28 | C26 | C23 | O27 | 121.3° | 120.0° |
| C28 | C26 | C23 | C22 | 65.7° | 115.1° |
| C28 | C26 | C32 | F33 | 179.5° | 54.8° |
| C28 | C26 | C23 | C24 | 115.0° | 64.8° |
| C28 | C26 | O27 | H20 | 180.0° | 180.0° |
| C2 | S3 | O5 | C6 | 111.5° | 111.7° |
| C2 | S3 | C6 | C7 | 105.8° | 90.0° |
| C2 | S3 | C6 | C11 | 75.5° | 90.0° |
| S3 | C2 | C1 | H1 | 180.0° | 180.0° |
| S3 | C2 | C1 | H2 | 60.0° | 60.0° |
| S3 | C2 | C1 | H3 | 60.0° | 60.0° |
| S3 | C2 | H4 | H5 | 117.5° | 120.0° |
| O5 | S3 | C6 | C7 | 142.4° | 153.9° |
| O5 | S3 | C6 | C11 | 36.3° | 26.1° |
| O5 | S3 | C2 | H4 | 76.2° | 51.6° |
| O5 | S3 | C2 | H5 | 42.2° | 171.6° |
| S3 | C6 | C7 | C11 | 178.7° | 180.0° |
| S3 | C6 | C7 | C8 | 179.1° | 180.0° |
| S3 | C6 | C11 | C10 | 179.0° | 180.0° |
| C6 | S3 | C2 | H4 | 171.4° | 60.0° |
| C6 | S3 | C2 | H5 | 70.2° | 60.0° |
| S3 | C6 | C7 | H6 | 0.9° | 0.3° |
| S3 | C6 | C11 | H9 | 1.0° | 0.0° |
| F35 | C32 | F34 | C26 | 124.2° | 120.0° |
| F35 | C32 | F34 | F33 | 116.2° | 120.0° |
| F35 | C32 | C26 | F33 | 122.0° | 120.0° |
| F35 | C32 | C26 | C23 | 68.0° | 54.8° |
| F35 | C32 | C26 | O27 | 173.6° | 65.2° |
| F34 | C32 | C26 | F33 | 115.7° | 120.0° |
| F34 | C32 | C26 | C23 | 169.7° | 174.8° |
| F34 | C32 | C26 | O27 | 51.3° | 54.8° |
| C32 | C26 | C23 | O27 | 113.7° | 120.0° |
| C32 | C26 | C23 | C22 | 59.4° | 124.9° |
| C32 | C26 | C23 | C24 | 120.0° | 55.2° |
| C32 | C26 | O27 | H20 | 62.9° | 60.0° |
| C26 | C23 | C22 | C24 | 179.4° | 179.9° |
| C26 | C23 | C22 | C21 | 178.2° | 180.0° |
| C23 | C26 | C32 | F33 | 54.0° | 65.2° |
| C26 | C23 | C24 | C25 | 179.1° | 180.0° |
| C26 | C23 | C22 | H15 | 1.8° | 0.1° |
| C26 | C23 | C24 | H16 | 0.9° | 0.1° |
| C23 | C26 | O27 | H20 | 55.6° | 60.0° |
| O27 | C26 | C23 | C22 | 173.0° | 4.9° |
| O27 | C26 | C32 | F33 | 64.4° | 174.8° |
| O27 | C26 | C23 | C24 | 6.3° | 175.2° |
| C6 | C7 | C8 | H6 | 180.0° | 179.8° |
| C6 | C7 | C8 | C9 | 1.4° | 0.0° |
| C7 | C6 | C11 | C10 | 2.4° | 0.0° |
| C6 | C7 | C8 | H7 | 178.6° | 179.9° |
| C7 | C6 | C11 | H9 | 177.6° | 179.9° |
| C8 | C7 | C6 | C11 | 0.4° | 0.0° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 1.2° | 0.0° |
| C7 | C8 | C9 | C12 | 175.5° | 180.0° |
| C23 | C22 | C21 | H15 | 180.0° | 179.9° |
| C23 | C22 | C21 | C20 | 0.9° | 0.0° |
| C22 | C23 | C24 | C25 | 0.3° | 0.1° |
| C23 | C22 | C21 | H14 | 179.1° | 180.0° |
| C22 | C23 | C24 | H16 | 179.7° | 180.0° |
| C21 | C22 | C23 | C24 | 1.1° | 0.1° |
| C22 | C21 | C20 | H14 | 180.0° | 179.9° |
| C22 | C21 | C20 | C25 | 0.2° | 0.0° |
| C22 | C21 | C20 | N19 | 178.7° | 179.7° |
| C6 | C11 | C10 | H9 | 180.0° | 180.0° |
| C6 | C11 | C10 | C9 | 2.6° | 0.0° |
| C11 | C6 | C7 | H6 | 179.6° | 179.7° |
| C6 | C11 | C10 | H8 | 177.4° | 180.0° |
| C23 | C24 | C25 | H16 | 180.0° | 179.9° |
| C23 | C24 | C25 | C20 | 0.8° | 0.0° |
| C24 | C23 | C22 | H15 | 178.9° | 180.0° |
| C23 | C24 | C25 | H19 | 179.2° | 179.8° |
| C21 | C20 | C25 | C24 | 1.0° | 0.0° |
| C21 | C20 | C25 | N19 | 178.9° | 179.7° |
| C21 | C20 | N19 | C17 | 162.5° | 154.3° |
| C20 | C21 | C22 | H15 | 179.1° | 180.0° |
| C21 | C20 | N19 | H18 | 17.5° | 25.8° |
| C21 | C20 | C25 | H19 | 179.0° | 179.8° |
| C8 | C9 | C10 | C11 | 0.8° | 0.0° |
| C8 | C9 | C10 | C12 | 176.6° | 180.0° |
| C8 | C9 | C12 | C17 | 79.3° | 105.0° |
| C8 | C9 | C12 | N13 | 163.1° | 135.0° |
| C9 | C8 | C7 | H6 | 178.6° | 179.7° |
| C8 | C9 | C10 | H8 | 179.2° | 180.0° |
| C8 | C9 | C12 | H10 | 39.6° | 14.9° |
| C24 | C25 | C20 | H19 | 180.0° | 179.7° |
| C24 | C25 | C20 | N19 | 177.9° | 179.7° |
| C25 | C20 | N19 | C17 | 18.6° | 26.0° |
| C25 | C20 | C21 | H14 | 179.8° | 180.0° |
| C20 | C25 | C24 | H16 | 179.2° | 180.0° |
| C25 | C20 | N19 | H18 | 161.4° | 154.0° |
| C20 | N19 | C17 | H18 | 180.0° | 180.0° |
| C20 | N19 | C17 | O18 | 9.2° | 5.9° |
| C20 | N19 | C17 | C12 | 171.4° | 174.1° |
| N19 | C20 | C21 | H14 | 1.3° | 0.2° |
| N19 | C20 | C25 | H19 | 2.1° | 0.0° |
| C11 | C10 | C9 | H8 | 180.0° | 180.0° |
| C11 | C10 | C9 | C12 | 177.4° | 180.0° |
| N19 | C17 | C12 | C9 | 103.1° | 80.0° |
| N19 | C17 | O18 | C12 | 179.3° | 180.0° |
| N19 | C17 | C12 | N13 | 134.6° | 160.0° |
| N19 | C17 | C12 | H10 | 16.0° | 40.0° |
| C10 | C9 | C12 | C17 | 97.4° | 75.0° |
| C10 | C9 | C12 | N13 | 20.2° | 45.0° |
| C10 | C9 | C8 | H7 | 178.8° | 180.0° |
| C9 | C10 | C11 | H9 | 177.5° | 180.0° |
| C10 | C9 | C12 | H10 | 143.7° | 165.1° |
| C9 | C12 | C17 | O18 | 77.5° | 100.0° |
| C9 | C12 | C17 | N13 | 122.2° | 120.0° |
| C9 | C12 | C17 | H10 | 119.1° | 120.0° |
| C9 | C12 | N13 | H10 | 123.2° | 120.0° |
| C9 | C12 | N13 | C14 | 174.8° | 80.2° |
| C12 | C9 | C8 | H7 | 4.5° | 0.0° |
| C12 | C9 | C10 | H8 | 2.6° | 0.0° |
| C9 | C12 | N13 | H17 | 5.2° | 99.8° |
| O18 | C17 | C12 | N13 | 44.7° | 20.0° |
| O18 | C17 | C12 | H10 | 163.4° | 140.0° |
| O18 | C17 | N19 | H18 | 170.8° | 174.2° |
| C17 | C12 | N13 | H10 | 118.1° | 120.0° |
| C17 | C12 | N13 | C14 | 66.6° | 159.8° |
| C17 | C12 | N13 | H17 | 113.4° | 20.2° |
| C12 | C17 | N19 | H18 | 8.6° | 5.8° |
| C12 | N13 | C14 | H17 | 180.0° | 180.0° |
| C12 | N13 | C14 | O15 | 19.8° | 5.0° |
| C12 | N13 | C14 | C16 | 162.4° | 175.0° |
| N13 | C14 | O15 | C16 | 177.7° | 180.0° |
| C14 | N13 | C12 | H10 | 51.5° | 39.8° |
| N13 | C14 | C16 | H11 | 177.9° | 60.0° |
| N13 | C14 | C16 | H12 | 62.1° | 180.0° |
| N13 | C14 | C16 | H13 | 57.9° | 60.0° |
| O15 | C14 | C16 | H11 | 0.0° | 120.0° |
| O15 | C14 | C16 | H12 | 120.0° | 0.0° |
| O15 | C14 | C16 | H13 | 120.0° | 120.0° |
| O15 | C14 | N13 | H17 | 160.3° | 175.0° |
| C14 | C16 | H11 | H12 | 120.0° | 120.0° |
| C14 | C16 | H11 | H13 | 120.0° | 120.0° |
| C14 | C16 | H12 | H13 | 120.0° | 120.0° |
| C16 | C14 | N13 | H17 | 17.6° | 5.0° |
| H1 | C1 | H2 | H3 | 119.9° | 120.0° |
| H1 | C1 | C2 | H4 | 59.2° | 59.9° |
| H1 | C1 | C2 | H5 | 59.2° | 60.0° |
| H2 | C1 | C2 | H4 | 60.8° | 60.1° |
| H2 | C1 | C2 | H5 | 179.2° | 180.0° |
| H3 | C1 | C2 | H4 | 179.2° | 180.0° |
| H3 | C1 | C2 | H5 | 60.8° | 60.1° |
| H6 | C7 | C8 | H7 | 1.4° | 0.3° |
| H8 | C10 | C11 | H9 | 2.6° | 0.0° |
| H10 | C12 | N13 | H17 | 128.4° | 140.2° |
| H11 | C16 | H12 | H13 | 120.0° | 120.0° |
| H14 | C21 | C22 | H15 | 0.9° | 0.1° |
| H16 | C24 | C25 | H19 | 0.8° | 0.3° |
