2UW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | S2 | doub | 1.42Å | 1.46Å | |
| C13 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | C14 | sing | 1.32Å | 1.36Å | Aromatic |
| S2 | C12 | sing | 1.76Å | 1.74Å | |
| S2 | O2 | doub | 1.42Å | 1.45Å | |
| S2 | C1 | sing | 1.76Å | 1.67Å | |
| C12 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | N3 | sing | 1.39Å | 1.32Å | |
| C14 | C15 | doub | 1.39Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | S1 | sing | 1.76Å | 1.71Å | Aromatic |
| C1 | C2 | doub | 1.34Å | 1.34Å | Aromatic |
| S1 | C3 | sing | 1.76Å | 1.70Å | Aromatic |
| CL1 | C9 | sing | 1.74Å | 1.77Å | |
| C2 | C4 | sing | 1.38Å | 1.35Å | Aromatic |
| C3 | C4 | doub | 1.35Å | 1.36Å | Aromatic |
| C3 | C5 | sing | 1.48Å | 1.40Å | |
| C9 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| N1 | C6 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C10 | sing | 1.51Å | 1.52Å | |
| O1 | C10 | sing | 1.43Å | 1.40Å | |
| F3 | C17 | sing | 1.40Å | 1.31Å | |
| C10 | C17 | sing | 1.53Å | 1.49Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C17 | F1 | sing | 1.40Å | 1.32Å | |
| C17 | F2 | sing | 1.40Å | 1.32Å | |
| C16 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| N3 | H4 | sing | 0.97Å | 1.00Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | S2 | C12 | 100.6° | 106.4° |
| O3 | S2 | O2 | 117.2° | 123.2° |
| O3 | S2 | C1 | 113.3° | 106.4° |
| N2 | C13 | C12 | 120.5° | 120.8° |
| C13 | N2 | C14 | 120.3° | 121.7° |
| N2 | C13 | H5 | 119.8° | 119.6° |
| C13 | C12 | S2 | 121.4° | 120.3° |
| C13 | C12 | C16 | 119.0° | 119.4° |
| C12 | C13 | H5 | 119.8° | 119.6° |
| N2 | C14 | N3 | 121.8° | 119.7° |
| N2 | C14 | C15 | 121.1° | 120.6° |
| C12 | S2 | O2 | 110.0° | 106.4° |
| C12 | S2 | C1 | 108.5° | 107.2° |
| S2 | C12 | C16 | 119.4° | 120.3° |
| O2 | S2 | C1 | 106.9° | 106.4° |
| S2 | C1 | S1 | 124.6° | 125.1° |
| S2 | C1 | C2 | 123.5° | 125.1° |
| C12 | C16 | C15 | 120.0° | 118.5° |
| C12 | C16 | H1 | 120.0° | 120.8° |
| N3 | C14 | C15 | 117.1° | 119.7° |
| C14 | N3 | H3 | 109.5° | 120.0° |
| C14 | N3 | H4 | 109.4° | 120.0° |
| C14 | C15 | C16 | 119.0° | 119.1° |
| C14 | C15 | H2 | 120.5° | 120.5° |
| C15 | C16 | H1 | 120.0° | 120.7° |
| C16 | C15 | H2 | 120.5° | 120.5° |
| S1 | C1 | C2 | 111.9° | 109.8° |
| C1 | S1 | C3 | 91.5° | 91.0° |
| C1 | C2 | C4 | 111.7° | 115.1° |
| C1 | C2 | H6 | 124.2° | 122.5° |
| S1 | C3 | C4 | 109.0° | 109.5° |
| S1 | C3 | C5 | 123.5° | 125.2° |
| CL1 | C9 | C5 | 122.8° | 120.5° |
| CL1 | C9 | C8 | 118.1° | 120.5° |
| C2 | C4 | C3 | 115.9° | 114.7° |
| C4 | C2 | H6 | 124.2° | 122.4° |
| C2 | C4 | H7 | 122.0° | 122.6° |
| C4 | C3 | C5 | 127.5° | 125.3° |
| C3 | C4 | H7 | 122.0° | 122.7° |
| C3 | C5 | C9 | 123.0° | 119.7° |
| C3 | C5 | N1 | 117.4° | 119.8° |
| C5 | C9 | C8 | 119.0° | 119.0° |
| C9 | C5 | N1 | 119.6° | 120.5° |
| C9 | C8 | C7 | 119.8° | 118.5° |
| C9 | C8 | H8 | 120.1° | 120.7° |
| C5 | N1 | C6 | 121.4° | 121.6° |
| C8 | C7 | C6 | 118.7° | 119.4° |
| C8 | C7 | C10 | 119.6° | 120.3° |
| C7 | C8 | H8 | 120.1° | 120.8° |
| N1 | C6 | C7 | 121.4° | 121.0° |
| N1 | C6 | H9 | 119.3° | 119.5° |
| C6 | C7 | C10 | 121.6° | 120.3° |
| C7 | C6 | H9 | 119.3° | 119.5° |
| C7 | C10 | O1 | 108.8° | 109.4° |
| C7 | C10 | C17 | 114.3° | 109.5° |
| C7 | C10 | C11 | 109.9° | 109.5° |
| O1 | C10 | C17 | 105.4° | 109.5° |
| O1 | C10 | C11 | 113.7° | 109.5° |
| C10 | O1 | H13 | 109.5° | 114.0° |
| F3 | C17 | C10 | 113.3° | 109.4° |
| F3 | C17 | F1 | 110.0° | 109.5° |
| F3 | C17 | F2 | 110.8° | 109.5° |
| C17 | C10 | C11 | 104.8° | 109.5° |
| C10 | C17 | F1 | 104.6° | 109.5° |
| C10 | C17 | F2 | 104.1° | 109.4° |
| C10 | C11 | H10 | 109.5° | 109.5° |
| C10 | C11 | H11 | 109.5° | 109.5° |
| C10 | C11 | H12 | 109.5° | 109.5° |
| F1 | C17 | F2 | 113.8° | 109.5° |
| H3 | N3 | H4 | 109.5° | 120.0° |
| H10 | C11 | H11 | 109.4° | 109.4° |
| H10 | C11 | H12 | 109.4° | 109.5° |
| H11 | C11 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | S2 | C12 | C13 | 18.7° | 23.5° |
| O3 | S2 | C12 | O2 | 124.3° | 132.9° |
| O3 | S2 | C12 | C1 | 119.1° | 113.5° |
| O3 | S2 | O2 | C1 | 128.4° | 123.0° |
| O3 | S2 | C12 | C16 | 165.6° | 156.0° |
| O3 | S2 | C1 | S1 | 40.3° | 23.6° |
| O3 | S2 | C1 | C2 | 142.1° | 156.7° |
| N2 | C13 | C12 | H5 | 180.0° | 179.8° |
| N2 | C13 | C12 | S2 | 178.6° | 180.0° |
| N2 | C13 | C12 | C16 | 2.9° | 0.5° |
| C13 | N2 | C14 | N3 | 179.2° | 180.0° |
| C13 | N2 | C14 | C15 | 1.7° | 0.0° |
| C12 | C13 | N2 | C14 | 3.1° | 0.3° |
| C13 | C12 | S2 | C16 | 175.7° | 179.5° |
| C13 | C12 | S2 | O2 | 142.9° | 156.5° |
| C13 | C12 | S2 | C1 | 100.5° | 90.0° |
| C13 | C12 | C16 | C15 | 1.2° | 0.4° |
| C13 | C12 | C16 | H1 | 178.8° | 179.8° |
| N2 | C14 | N3 | C15 | 179.1° | 180.0° |
| N2 | C14 | C15 | C16 | 0.0° | 0.0° |
| N2 | C14 | C15 | H2 | 180.0° | 180.0° |
| N2 | C14 | N3 | H3 | 0.0° | 180.0° |
| N2 | C14 | N3 | H4 | 120.0° | 0.0° |
| C14 | N2 | C13 | H5 | 176.9° | 179.9° |
| C12 | S2 | O2 | C1 | 117.6° | 114.1° |
| S2 | C12 | C16 | C15 | 177.0° | 180.0° |
| C12 | S2 | C1 | S1 | 70.5° | 90.0° |
| C12 | S2 | C1 | C2 | 107.2° | 89.8° |
| S2 | C12 | C16 | H1 | 3.0° | 0.2° |
| S2 | C12 | C13 | H5 | 1.4° | 0.2° |
| O2 | S2 | C12 | C16 | 41.4° | 23.1° |
| O2 | S2 | C1 | S1 | 170.9° | 156.5° |
| O2 | S2 | C1 | C2 | 11.4° | 23.8° |
| C1 | S2 | C12 | C16 | 75.3° | 90.5° |
| S2 | C1 | S1 | C2 | 177.9° | 179.8° |
| S2 | C1 | S1 | C3 | 179.0° | 180.0° |
| S2 | C1 | C2 | C4 | 178.3° | 180.0° |
| S2 | C1 | C2 | H6 | 1.6° | 0.0° |
| C12 | C16 | C15 | C14 | 0.2° | 0.2° |
| C12 | C16 | C15 | H1 | 180.0° | 179.8° |
| C12 | C16 | C15 | H2 | 179.8° | 179.8° |
| C16 | C12 | C13 | H5 | 177.1° | 179.7° |
| N3 | C14 | C15 | C16 | 179.1° | 180.0° |
| N3 | C14 | C15 | H2 | 0.8° | 0.0° |
| C14 | N3 | H3 | H4 | 120.0° | 180.0° |
| C14 | C15 | C16 | H2 | 180.0° | 180.0° |
| C14 | C15 | C16 | H1 | 179.8° | 180.0° |
| C15 | C14 | N3 | H3 | 179.1° | 0.0° |
| C15 | C14 | N3 | H4 | 59.1° | 180.0° |
| S1 | C1 | C2 | C4 | 0.4° | 0.2° |
| C1 | S1 | C3 | C4 | 1.5° | 0.2° |
| C1 | S1 | C3 | C5 | 179.4° | 180.0° |
| S1 | C1 | C2 | H6 | 179.6° | 179.7° |
| C2 | C1 | S1 | C3 | 1.1° | 0.2° |
| C1 | C2 | C4 | H6 | 180.0° | 179.9° |
| C1 | C2 | C4 | C3 | 0.8° | 0.1° |
| C1 | C2 | C4 | H7 | 179.2° | 179.9° |
| S1 | C3 | C4 | C2 | 1.6° | 0.1° |
| S1 | C3 | C4 | C5 | 177.8° | 179.8° |
| S1 | C3 | C5 | C9 | 7.1° | 34.8° |
| S1 | C3 | C5 | N1 | 171.0° | 145.0° |
| S1 | C3 | C4 | H7 | 178.4° | 179.7° |
| CL1 | C9 | C5 | C3 | 1.7° | 0.0° |
| CL1 | C9 | C5 | C8 | 179.6° | 180.0° |
| CL1 | C9 | C5 | N1 | 179.8° | 179.8° |
| CL1 | C9 | C8 | C7 | 179.2° | 180.0° |
| CL1 | C9 | C8 | H8 | 0.8° | 0.1° |
| C2 | C4 | C3 | H7 | 180.0° | 179.8° |
| C2 | C4 | C3 | C5 | 179.5° | 179.9° |
| C4 | C3 | C5 | C9 | 175.4° | 145.4° |
| C4 | C3 | C5 | N1 | 6.5° | 34.8° |
| C3 | C4 | C2 | H6 | 179.2° | 179.9° |
| C3 | C5 | C9 | N1 | 178.1° | 179.8° |
| C3 | C5 | C9 | C8 | 178.7° | 180.0° |
| C3 | C5 | N1 | C6 | 178.7° | 180.0° |
| C5 | C3 | C4 | H7 | 0.6° | 0.1° |
| C5 | C9 | C8 | C7 | 0.4° | 0.1° |
| C9 | C5 | N1 | C6 | 0.4° | 0.2° |
| C5 | C9 | C8 | H8 | 179.6° | 180.0° |
| C8 | C9 | C5 | N1 | 0.6° | 0.2° |
| C9 | C8 | C7 | H8 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 1.5° | 0.3° |
| C9 | C8 | C7 | C10 | 178.8° | 180.0° |
| C5 | N1 | C6 | C7 | 0.7° | 0.1° |
| C5 | N1 | C6 | H9 | 179.3° | 180.0° |
| C8 | C7 | C6 | N1 | 1.7° | 0.4° |
| C8 | C7 | C6 | C10 | 177.2° | 179.7° |
| C8 | C7 | C10 | O1 | 17.9° | 6.4° |
| C8 | C7 | C10 | C17 | 135.4° | 113.5° |
| C8 | C7 | C10 | C11 | 107.2° | 126.4° |
| C8 | C7 | C6 | H9 | 178.3° | 179.7° |
| N1 | C6 | C7 | H9 | 180.0° | 179.9° |
| N1 | C6 | C7 | C10 | 178.9° | 179.9° |
| C6 | C7 | C10 | O1 | 165.0° | 173.3° |
| C6 | C7 | C10 | C17 | 47.5° | 66.8° |
| C6 | C7 | C10 | C11 | 70.0° | 53.3° |
| C6 | C7 | C8 | H8 | 178.5° | 179.8° |
| C7 | C10 | O1 | C17 | 123.0° | 119.9° |
| C7 | C10 | O1 | C11 | 122.8° | 120.0° |
| C7 | C10 | C17 | F3 | 49.4° | 65.5° |
| C7 | C10 | C17 | C11 | 120.3° | 120.0° |
| C7 | C10 | C17 | F1 | 169.2° | 54.5° |
| C7 | C10 | C17 | F2 | 71.1° | 174.5° |
| C10 | C7 | C8 | H8 | 1.3° | 0.1° |
| C10 | C7 | C6 | H9 | 1.1° | 0.0° |
| C7 | C10 | C11 | H10 | 180.0° | 60.0° |
| C7 | C10 | C11 | H11 | 60.0° | 180.0° |
| C7 | C10 | C11 | H12 | 60.0° | 60.0° |
| C7 | C10 | O1 | H13 | 180.0° | 60.0° |
| O1 | C10 | C17 | F3 | 70.0° | 174.5° |
| O1 | C10 | C17 | C11 | 120.3° | 120.0° |
| O1 | C10 | C17 | F1 | 49.8° | 65.5° |
| O1 | C10 | C17 | F2 | 169.5° | 54.6° |
| O1 | C10 | C11 | H10 | 57.8° | 180.0° |
| O1 | C10 | C11 | H11 | 62.2° | 60.0° |
| O1 | C10 | C11 | H12 | 177.8° | 60.0° |
| F3 | C17 | C10 | F1 | 119.8° | 120.0° |
| F3 | C17 | C10 | F2 | 120.5° | 119.9° |
| F3 | C17 | C10 | C11 | 169.8° | 54.5° |
| F3 | C17 | F1 | F2 | 125.0° | 120.0° |
| C10 | C17 | F1 | F2 | 113.0° | 120.0° |
| C17 | C10 | C11 | H10 | 56.8° | 60.0° |
| C17 | C10 | C11 | H11 | 176.7° | 60.0° |
| C17 | C10 | C11 | H12 | 63.2° | 180.0° |
| C17 | C10 | O1 | H13 | 57.0° | 60.0° |
| C11 | C10 | C17 | F1 | 70.5° | 174.5° |
| C11 | C10 | C17 | F2 | 49.2° | 65.5° |
| C10 | C11 | H10 | H11 | 120.0° | 120.0° |
| C10 | C11 | H10 | H12 | 120.0° | 120.0° |
| C10 | C11 | H11 | H12 | 120.0° | 120.0° |
| C11 | C10 | O1 | H13 | 57.2° | 180.0° |
| H1 | C16 | C15 | H2 | 0.2° | 0.0° |
| H6 | C2 | C4 | H7 | 0.8° | 0.0° |
| H10 | C11 | H11 | H12 | 120.0° | 120.0° |
