JU0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| N3 | C16 | sing | 1.32Å | 1.38Å | Aromatic |
| S | C14 | sing | 1.76Å | 1.76Å | |
| S | C | sing | 1.81Å | 1.83Å | |
| C14 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.34Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.36Å | Aromatic |
| C17 | BR | sing | 1.89Å | 1.85Å | |
| N2 | N1 | doub | 1.29Å | 1.32Å | Aromatic |
| N2 | N | sing | 1.29Å | 1.36Å | Aromatic |
| O3 | C1 | sing | 1.43Å | 1.42Å | |
| N1 | C7 | sing | 1.34Å | 1.33Å | Aromatic |
| C2 | N | sing | 1.47Å | 1.45Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C | O1 | sing | 1.43Å | 1.44Å | |
| N | C6 | sing | 1.35Å | 1.33Å | Aromatic |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| C4 | O1 | sing | 1.43Å | 1.44Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C7 | C6 | doub | 1.37Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.45Å | |
| C3 | O | sing | 1.43Å | 1.41Å | |
| C9 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| F | C10 | sing | 1.35Å | 1.30Å | |
| O2 | C5 | sing | 1.43Å | 1.44Å | |
| C8 | C13 | sing | 1.39Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.35Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.35Å | Aromatic |
| C11 | F1 | sing | 1.35Å | 1.36Å | |
| C12 | F2 | sing | 1.35Å | 1.36Å | |
| O2 | H1 | sing | 0.97Å | 0.95Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | H4 | sing | 0.97Å | 0.95Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| O | H12 | sing | 0.97Å | 0.95Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C15 | C14 | 117.7° | 120.7° |
| C15 | N3 | C16 | 121.6° | 121.8° |
| N3 | C15 | H14 | 121.1° | 119.7° |
| C15 | C14 | S | 117.7° | 120.5° |
| C15 | C14 | C18 | 119.2° | 119.0° |
| C14 | C15 | H14 | 121.1° | 119.6° |
| N3 | C16 | C17 | 121.8° | 120.9° |
| N3 | C16 | H16 | 119.1° | 119.5° |
| C14 | S | C | 100.2° | 103.0° |
| S | C14 | C18 | 123.1° | 120.5° |
| S | C | C1 | 110.8° | 109.5° |
| S | C | O1 | 113.8° | 109.5° |
| S | C | H13 | 104.7° | 109.5° |
| C14 | C18 | C17 | 121.5° | 118.4° |
| C14 | C18 | H15 | 119.3° | 120.7° |
| C16 | C17 | C18 | 118.0° | 119.2° |
| C16 | C17 | BR | 118.6° | 120.4° |
| C17 | C16 | H16 | 119.1° | 119.6° |
| C18 | C17 | BR | 123.3° | 120.4° |
| C17 | C18 | H15 | 119.3° | 120.9° |
| N1 | N2 | N | 107.1° | 110.5° |
| N2 | N1 | C7 | 109.7° | 108.8° |
| N2 | N | C2 | 119.0° | 125.8° |
| N2 | N | C6 | 108.7° | 108.5° |
| O3 | C1 | C2 | 111.1° | 109.5° |
| O3 | C1 | C | 110.3° | 109.6° |
| O3 | C1 | H2 | 109.8° | 109.5° |
| C1 | O3 | H4 | 109.5° | 114.0° |
| N1 | C7 | C6 | 107.3° | 106.2° |
| N1 | C7 | C8 | 123.2° | 126.9° |
| N | C2 | C1 | 109.3° | 109.6° |
| N | C2 | C3 | 111.6° | 109.5° |
| C2 | N | C6 | 132.2° | 125.7° |
| N | C2 | H3 | 108.9° | 109.5° |
| C1 | C2 | C3 | 110.8° | 109.1° |
| C2 | C1 | C | 108.9° | 109.1° |
| C2 | C1 | H2 | 108.3° | 109.6° |
| C1 | C2 | H3 | 108.0° | 109.6° |
| C2 | C3 | C4 | 107.3° | 109.2° |
| C2 | C3 | O | 110.2° | 109.6° |
| C3 | C2 | H3 | 108.2° | 109.6° |
| C2 | C3 | H5 | 108.5° | 109.5° |
| C1 | C | O1 | 110.7° | 109.4° |
| C | C1 | H2 | 108.4° | 109.5° |
| C1 | C | H13 | 107.7° | 109.5° |
| C | O1 | C4 | 113.5° | 114.1° |
| O1 | C | H13 | 108.8° | 109.5° |
| N | C6 | C7 | 107.2° | 106.0° |
| N | C6 | H9 | 126.4° | 127.0° |
| C3 | C4 | O1 | 108.8° | 109.4° |
| C3 | C4 | C5 | 110.3° | 109.5° |
| C4 | C3 | O | 112.6° | 109.5° |
| C4 | C3 | H5 | 108.4° | 109.6° |
| C3 | C4 | H6 | 110.2° | 109.5° |
| O1 | C4 | C5 | 106.1° | 109.5° |
| O1 | C4 | H6 | 111.2° | 109.5° |
| C4 | C5 | O2 | 111.1° | 109.5° |
| C5 | C4 | H6 | 110.2° | 109.5° |
| C4 | C5 | H7 | 109.1° | 109.5° |
| C4 | C5 | H8 | 109.0° | 109.5° |
| C6 | C7 | C8 | 129.4° | 126.9° |
| C7 | C6 | H9 | 126.4° | 127.0° |
| C7 | C8 | C9 | 119.8° | 120.0° |
| C7 | C8 | C13 | 122.3° | 120.1° |
| O | C3 | H5 | 109.8° | 109.5° |
| C3 | O | H12 | 109.5° | 114.0° |
| C8 | C9 | C10 | 121.1° | 119.9° |
| C9 | C8 | C13 | 117.9° | 119.9° |
| C8 | C9 | H10 | 119.4° | 120.1° |
| C9 | C10 | F | 123.1° | 120.0° |
| C9 | C10 | C11 | 118.1° | 120.1° |
| C10 | C9 | H10 | 119.5° | 120.1° |
| F | C10 | C11 | 118.6° | 120.0° |
| C5 | O2 | H1 | 109.5° | 114.0° |
| O2 | C5 | H7 | 109.1° | 109.5° |
| O2 | C5 | H8 | 109.1° | 109.4° |
| C8 | C13 | C12 | 121.5° | 120.0° |
| C8 | C13 | H11 | 119.3° | 120.0° |
| C10 | C11 | C12 | 119.7° | 120.2° |
| C10 | C11 | F1 | 118.3° | 119.9° |
| C13 | C12 | C11 | 121.4° | 120.0° |
| C13 | C12 | F2 | 121.2° | 120.0° |
| C12 | C13 | H11 | 119.3° | 120.0° |
| C12 | C11 | F1 | 121.9° | 119.9° |
| C11 | C12 | F2 | 117.4° | 120.0° |
| H7 | C5 | H8 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C15 | C14 | H14 | 180.0° | 179.9° |
| N3 | C15 | C14 | S | 175.1° | 180.0° |
| N3 | C15 | C14 | C18 | 3.6° | 0.3° |
| C15 | N3 | C16 | C17 | 5.0° | 0.3° |
| C15 | N3 | C16 | H16 | 175.0° | 180.0° |
| C14 | C15 | N3 | C16 | 6.1° | 0.0° |
| C15 | C14 | S | C18 | 178.7° | 179.7° |
| C15 | C14 | S | C | 103.7° | 0.3° |
| C15 | C14 | C18 | C17 | 0.0° | 0.3° |
| C15 | C14 | C18 | H15 | 180.0° | 179.7° |
| N3 | C16 | C17 | H16 | 180.0° | 179.8° |
| N3 | C16 | C17 | C18 | 1.1° | 0.3° |
| N3 | C16 | C17 | BR | 174.8° | 179.7° |
| C16 | N3 | C15 | H14 | 173.9° | 179.9° |
| S | C14 | C18 | C17 | 178.7° | 180.0° |
| C14 | S | C | C1 | 177.0° | 170.0° |
| C14 | S | C | O1 | 57.6° | 70.0° |
| C14 | S | C | H13 | 61.1° | 50.0° |
| S | C14 | C15 | H14 | 4.9° | 0.1° |
| S | C14 | C18 | H15 | 1.3° | 0.0° |
| C | S | C14 | C18 | 77.6° | 180.0° |
| S | C | C1 | O3 | 48.3° | 57.7° |
| S | C | C1 | C2 | 73.8° | 177.6° |
| S | C | C1 | O1 | 127.2° | 120.0° |
| S | C | C1 | H13 | 114.0° | 120.0° |
| S | C | O1 | H13 | 116.3° | 120.0° |
| S | C | O1 | C4 | 66.9° | 178.8° |
| S | C | C1 | H2 | 168.5° | 62.5° |
| C14 | C18 | C17 | C16 | 1.3° | 0.0° |
| C14 | C18 | C17 | H15 | 180.0° | 180.0° |
| C14 | C18 | C17 | BR | 177.0° | 180.0° |
| C18 | C14 | C15 | H14 | 176.4° | 179.8° |
| C16 | C17 | C18 | BR | 175.7° | 180.0° |
| C16 | C17 | C18 | H15 | 178.7° | 179.9° |
| C18 | C17 | C16 | H16 | 178.9° | 180.0° |
| BR | C17 | C18 | H15 | 3.0° | 0.0° |
| BR | C17 | C16 | H16 | 5.2° | 0.1° |
| N1 | N2 | N | C2 | 176.9° | 179.9° |
| N1 | N2 | N | C6 | 1.1° | 0.1° |
| N2 | N1 | C7 | C6 | 0.2° | 0.2° |
| N2 | N1 | C7 | C8 | 176.9° | 179.8° |
| N | N2 | N1 | C7 | 0.8° | 0.1° |
| N2 | N | C2 | C6 | 177.5° | 180.0° |
| N2 | N | C2 | C1 | 117.6° | 147.0° |
| N2 | N | C2 | C3 | 119.5° | 27.4° |
| N2 | N | C6 | C7 | 1.0° | 0.2° |
| N2 | N | C2 | H3 | 0.1° | 92.8° |
| N2 | N | C6 | H9 | 179.0° | 180.0° |
| O3 | C1 | C2 | N | 58.9° | 177.2° |
| O3 | C1 | C2 | C | 121.7° | 120.0° |
| O3 | C1 | C2 | H2 | 120.6° | 120.1° |
| O3 | C1 | C2 | C3 | 177.6° | 63.0° |
| O3 | C1 | C | H2 | 120.2° | 120.1° |
| O3 | C1 | C | O1 | 175.5° | 62.4° |
| O3 | C1 | C2 | H3 | 59.4° | 57.0° |
| O3 | C1 | C | H13 | 65.7° | 177.7° |
| N1 | C7 | C6 | N | 0.5° | 0.2° |
| N1 | C7 | C6 | C8 | 176.4° | 180.0° |
| N1 | C7 | C8 | C9 | 16.5° | 0.0° |
| N1 | C7 | C8 | C13 | 162.7° | 179.8° |
| N1 | C7 | C6 | H9 | 179.5° | 180.0° |
| N | C2 | C1 | C3 | 123.4° | 119.8° |
| N | C2 | C1 | H3 | 118.3° | 120.2° |
| N | C2 | C3 | H3 | 119.8° | 120.2° |
| N | C2 | C1 | C | 179.4° | 62.9° |
| N | C2 | C3 | C4 | 178.0° | 62.9° |
| C2 | N | C6 | C7 | 176.7° | 179.8° |
| N | C2 | C3 | O | 59.2° | 57.0° |
| N | C2 | C1 | H2 | 61.7° | 57.0° |
| N | C2 | C3 | H5 | 61.1° | 177.1° |
| C2 | N | C6 | H9 | 3.3° | 0.0° |
| C1 | C2 | C3 | H3 | 118.1° | 119.9° |
| C2 | C1 | C | H2 | 117.7° | 119.9° |
| C2 | C1 | C | O1 | 53.4° | 57.6° |
| C1 | C2 | N | C6 | 64.9° | 33.0° |
| C1 | C2 | C3 | C4 | 59.9° | 57.0° |
| C1 | C2 | C3 | O | 63.0° | 176.9° |
| C2 | C1 | O3 | H4 | 180.0° | 179.8° |
| C1 | C2 | C3 | H5 | 176.8° | 63.0° |
| C2 | C1 | C | H13 | 172.2° | 62.4° |
| C3 | C2 | C1 | C | 56.0° | 57.0° |
| C3 | C2 | N | C6 | 58.1° | 152.6° |
| C2 | C3 | C4 | O | 121.3° | 120.0° |
| C2 | C3 | C4 | H5 | 116.9° | 119.9° |
| C2 | C3 | C4 | O1 | 61.2° | 57.6° |
| C2 | C3 | C4 | C5 | 177.2° | 62.4° |
| C2 | C3 | O | H5 | 119.4° | 120.1° |
| C3 | C2 | C1 | H2 | 61.8° | 176.9° |
| C2 | C3 | C4 | H6 | 60.9° | 177.6° |
| C2 | C3 | O | H12 | 180.0° | 179.9° |
| C1 | C | O1 | H13 | 118.2° | 120.0° |
| C1 | C | O1 | C4 | 58.6° | 61.2° |
| C | C1 | C2 | H3 | 62.3° | 176.9° |
| C | C1 | O3 | H4 | 59.1° | 60.1° |
| C | O1 | C4 | C3 | 62.6° | 61.2° |
| C | O1 | C4 | C5 | 178.7° | 58.8° |
| O1 | C | C1 | H2 | 64.3° | 177.5° |
| C | O1 | C4 | H6 | 58.9° | 178.9° |
| N | C6 | C7 | H9 | 180.0° | 179.7° |
| N | C6 | C7 | C8 | 176.0° | 179.8° |
| C6 | N | C2 | H3 | 177.4° | 87.2° |
| C3 | C4 | O1 | C5 | 118.7° | 120.0° |
| C3 | C4 | O1 | H6 | 121.5° | 120.0° |
| C3 | C4 | C5 | H6 | 121.9° | 120.0° |
| C4 | C3 | O | H5 | 120.9° | 120.2° |
| C3 | C4 | C5 | O2 | 177.3° | 173.1° |
| C4 | C3 | C2 | H3 | 58.2° | 176.9° |
| C3 | C4 | C5 | H7 | 57.0° | 66.9° |
| C3 | C4 | C5 | H8 | 62.5° | 53.1° |
| C4 | C3 | O | H12 | 60.3° | 60.3° |
| O1 | C4 | C5 | H6 | 120.4° | 120.1° |
| O1 | C4 | C3 | O | 60.1° | 177.5° |
| O1 | C4 | C5 | O2 | 65.0° | 67.0° |
| O1 | C4 | C3 | H5 | 178.2° | 62.3° |
| O1 | C4 | C5 | H7 | 174.7° | 53.0° |
| O1 | C4 | C5 | H8 | 55.2° | 173.0° |
| C4 | O1 | C | H13 | 176.7° | 58.8° |
| C5 | C4 | C3 | O | 55.9° | 57.6° |
| C4 | C5 | O2 | H7 | 120.3° | 120.0° |
| C4 | C5 | O2 | H8 | 120.2° | 120.0° |
| C4 | C5 | O2 | H1 | 180.0° | 180.0° |
| C5 | C4 | C3 | H5 | 65.8° | 177.7° |
| C4 | C5 | H7 | H8 | 119.2° | 120.0° |
| C6 | C7 | C8 | C9 | 167.6° | 180.0° |
| C6 | C7 | C8 | C13 | 13.2° | 0.2° |
| C7 | C8 | C9 | C13 | 179.2° | 179.8° |
| C7 | C8 | C9 | C10 | 176.8° | 180.0° |
| C7 | C8 | C13 | C12 | 179.1° | 179.7° |
| C8 | C7 | C6 | H9 | 4.0° | 0.1° |
| C7 | C8 | C9 | H10 | 3.2° | 0.3° |
| C7 | C8 | C13 | H11 | 0.9° | 0.0° |
| O | C3 | C2 | H3 | 178.9° | 63.2° |
| O | C3 | C4 | H6 | 177.8° | 62.5° |
| C8 | C9 | C10 | H10 | 180.0° | 179.7° |
| C8 | C9 | C10 | F | 178.1° | 180.0° |
| C8 | C9 | C10 | C11 | 5.2° | 0.0° |
| C9 | C8 | C13 | C12 | 0.1° | 0.5° |
| C9 | C8 | C13 | H11 | 179.9° | 179.7° |
| C9 | C10 | F | C11 | 176.7° | 180.0° |
| C10 | C9 | C8 | C13 | 2.4° | 0.2° |
| C9 | C10 | C11 | C12 | 5.7° | 0.0° |
| C9 | C10 | C11 | F1 | 176.9° | 180.0° |
| F | C10 | C11 | C12 | 177.5° | 180.0° |
| F | C10 | C11 | F1 | 0.0° | 0.0° |
| F | C10 | C9 | H10 | 1.9° | 0.3° |
| O2 | C5 | C4 | H6 | 55.4° | 53.1° |
| O2 | C5 | H7 | H8 | 119.2° | 120.0° |
| C8 | C13 | C12 | H11 | 180.0° | 179.8° |
| C8 | C13 | C12 | C11 | 0.7° | 0.5° |
| C8 | C13 | C12 | F2 | 179.4° | 179.8° |
| C13 | C8 | C9 | H10 | 177.6° | 180.0° |
| C10 | C11 | C12 | C13 | 3.5° | 0.3° |
| C10 | C11 | C12 | F1 | 177.4° | 180.0° |
| C10 | C11 | C12 | F2 | 176.5° | 179.9° |
| C11 | C10 | C9 | H10 | 174.8° | 179.7° |
| C13 | C12 | C11 | F2 | 180.0° | 179.7° |
| C13 | C12 | C11 | F1 | 179.1° | 179.8° |
| C11 | C12 | C13 | H11 | 179.3° | 179.7° |
| F1 | C11 | C12 | F2 | 0.9° | 0.1° |
| F2 | C12 | C13 | H11 | 0.6° | 0.0° |
| H1 | O2 | C5 | H7 | 59.7° | 60.0° |
| H1 | O2 | C5 | H8 | 59.8° | 60.0° |
| H2 | C1 | C2 | H3 | 180.0° | 63.2° |
| H2 | C1 | O3 | H4 | 60.2° | 60.0° |
| H2 | C1 | C | H13 | 54.5° | 57.6° |
| H3 | C2 | C3 | H5 | 58.7° | 56.9° |
| H5 | C3 | C4 | H6 | 56.1° | 57.7° |
| H5 | C3 | O | H12 | 60.6° | 59.8° |
| H6 | C4 | C5 | H7 | 64.9° | 173.1° |
| H6 | C4 | C5 | H8 | 175.7° | 66.9° |
