5YP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | S2 | doub | 1.42Å | 1.47Å | |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| O3 | S2 | doub | 1.42Å | 1.47Å | |
| C16 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| S2 | C14 | sing | 1.76Å | 1.77Å | |
| S2 | N3 | sing | 1.66Å | 1.74Å | |
| O1 | C10 | doub | 1.21Å | 1.23Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.49Å | |
| C11 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | N2 | sing | 1.35Å | 1.34Å | |
| N3 | C17 | sing | 1.40Å | 1.47Å | |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| S1 | C9 | sing | 1.76Å | 1.73Å | Aromatic |
| S1 | C8 | sing | 1.76Å | 1.73Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| N2 | C9 | sing | 1.39Å | 1.47Å | |
| C9 | N1 | doub | 1.30Å | 1.32Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.34Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| N1 | C7 | sing | 1.32Å | 1.33Å | Aromatic |
| C21 | C23 | sing | 1.47Å | 1.50Å | |
| C7 | C2 | sing | 1.48Å | 1.49Å | |
| C24 | C23 | sing | 1.51Å | 1.50Å | |
| C23 | O4 | doub | 1.21Å | 1.23Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | F1 | sing | 1.35Å | 1.35Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.08Å | 1.08Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | S2 | O3 | 121.9° | 123.2° |
| O2 | S2 | C14 | 106.6° | 106.4° |
| O2 | S2 | N3 | 108.3° | 106.4° |
| C16 | C15 | C14 | 119.7° | 120.2° |
| C15 | C16 | C11 | 119.9° | 119.8° |
| C16 | C15 | H8 | 120.2° | 119.9° |
| C15 | C16 | H9 | 120.1° | 120.0° |
| C15 | C14 | S2 | 117.4° | 119.8° |
| C15 | C14 | C13 | 120.9° | 120.3° |
| C14 | C15 | H8 | 120.2° | 119.9° |
| O3 | S2 | C14 | 106.2° | 106.4° |
| O3 | S2 | N3 | 107.5° | 106.4° |
| C16 | C11 | C10 | 116.0° | 120.2° |
| C16 | C11 | C12 | 120.9° | 119.7° |
| C11 | C16 | H9 | 120.1° | 120.1° |
| C14 | S2 | N3 | 105.3° | 107.2° |
| S2 | C14 | C13 | 121.8° | 119.8° |
| S2 | N3 | C17 | 123.9° | 120.0° |
| S2 | N3 | H1 | 105.8° | 120.1° |
| O1 | C10 | C11 | 120.0° | 120.0° |
| O1 | C10 | N2 | 124.8° | 120.0° |
| C14 | C13 | C12 | 119.4° | 120.1° |
| C14 | C13 | H7 | 120.3° | 119.9° |
| C10 | C11 | C12 | 123.1° | 120.1° |
| C11 | C10 | N2 | 115.3° | 120.0° |
| C11 | C12 | C13 | 119.3° | 119.9° |
| C11 | C12 | H6 | 120.3° | 120.1° |
| C10 | N2 | C9 | 124.3° | 120.0° |
| C10 | N2 | H18 | 117.9° | 120.0° |
| N3 | C17 | C18 | 123.5° | 120.0° |
| N3 | C17 | C22 | 117.2° | 119.9° |
| C17 | N3 | H1 | 105.8° | 120.0° |
| C13 | C12 | H6 | 120.4° | 120.0° |
| C12 | C13 | H7 | 120.3° | 120.0° |
| C9 | S1 | C8 | 89.7° | 90.0° |
| S1 | C9 | N2 | 119.8° | 125.3° |
| S1 | C9 | N1 | 114.0° | 109.3° |
| S1 | C8 | C7 | 107.9° | 108.2° |
| S1 | C8 | H4 | 126.0° | 125.9° |
| C17 | C18 | C19 | 120.1° | 120.3° |
| C18 | C17 | C22 | 119.3° | 120.0° |
| C17 | C18 | H10 | 120.0° | 119.8° |
| C18 | C19 | C20 | 120.0° | 120.2° |
| C19 | C18 | H10 | 119.9° | 119.9° |
| C18 | C19 | H11 | 120.0° | 119.9° |
| C17 | C22 | C21 | 121.0° | 119.7° |
| C17 | C22 | H13 | 119.5° | 120.2° |
| N2 | C9 | N1 | 126.1° | 125.4° |
| C9 | N2 | H18 | 117.8° | 120.0° |
| C9 | N1 | C7 | 111.4° | 117.0° |
| C19 | C20 | C21 | 119.7° | 120.0° |
| C20 | C19 | H11 | 120.0° | 119.9° |
| C19 | C20 | H12 | 120.2° | 120.0° |
| C8 | C7 | N1 | 116.9° | 115.4° |
| C8 | C7 | C2 | 123.0° | 122.3° |
| C7 | C8 | H4 | 126.0° | 125.9° |
| C22 | C21 | C20 | 119.9° | 119.7° |
| C22 | C21 | C23 | 117.2° | 120.2° |
| C21 | C22 | H13 | 119.5° | 120.1° |
| C20 | C21 | C23 | 122.9° | 120.1° |
| C21 | C20 | H12 | 120.1° | 120.0° |
| N1 | C7 | C2 | 120.1° | 122.3° |
| C21 | C23 | C24 | 114.2° | 120.0° |
| C21 | C23 | O4 | 123.6° | 120.0° |
| C7 | C2 | C3 | 119.6° | 120.1° |
| C7 | C2 | C1 | 119.6° | 120.1° |
| C24 | C23 | O4 | 122.2° | 120.0° |
| C23 | C24 | H14 | 109.5° | 109.5° |
| C23 | C24 | H15 | 109.5° | 109.5° |
| C23 | C24 | H16 | 109.4° | 109.5° |
| C3 | C2 | C1 | 120.8° | 119.8° |
| C2 | C3 | C4 | 120.3° | 119.9° |
| C2 | C3 | H17 | 119.9° | 120.1° |
| C2 | C1 | C6 | 118.9° | 119.9° |
| C2 | C1 | H5 | 120.6° | 120.1° |
| C3 | C4 | C5 | 119.0° | 120.1° |
| C3 | C4 | H2 | 120.5° | 119.9° |
| C4 | C3 | H17 | 119.9° | 120.0° |
| C1 | C6 | C5 | 120.6° | 120.1° |
| C1 | C6 | F1 | 118.8° | 120.0° |
| C6 | C1 | H5 | 120.6° | 120.1° |
| C4 | C5 | C6 | 120.5° | 120.3° |
| C5 | C4 | H2 | 120.5° | 120.0° |
| C4 | C5 | H3 | 119.7° | 119.8° |
| C5 | C6 | F1 | 120.6° | 120.0° |
| C6 | C5 | H3 | 119.8° | 119.9° |
| H14 | C24 | H15 | 109.5° | 109.4° |
| H14 | C24 | H16 | 109.5° | 109.5° |
| H15 | C24 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | S2 | C14 | C15 | 40.0° | 161.6° |
| O2 | S2 | O3 | C14 | 122.0° | 123.0° |
| O2 | S2 | O3 | N3 | 125.7° | 123.0° |
| O2 | S2 | C14 | N3 | 114.9° | 113.5° |
| O2 | S2 | C14 | C13 | 140.0° | 18.3° |
| O2 | S2 | N3 | C17 | 22.2° | 51.9° |
| O2 | S2 | N3 | H1 | 99.8° | 128.0° |
| C16 | C15 | C14 | H8 | 180.0° | 179.4° |
| C15 | C16 | C11 | H9 | 180.0° | 179.4° |
| C16 | C15 | C14 | S2 | 179.8° | 179.7° |
| C16 | C15 | C14 | C13 | 0.2° | 0.3° |
| C15 | C16 | C11 | C10 | 179.3° | 179.7° |
| C15 | C16 | C11 | C12 | 0.9° | 0.6° |
| C15 | C14 | S2 | O3 | 91.3° | 28.6° |
| C14 | C15 | C16 | C11 | 0.6° | 0.6° |
| C15 | C14 | S2 | C13 | 180.0° | 179.9° |
| C15 | C14 | S2 | N3 | 154.9° | 84.9° |
| C15 | C14 | C13 | C12 | 0.2° | 0.0° |
| C15 | C14 | C13 | H7 | 179.8° | 179.9° |
| C14 | C15 | C16 | H9 | 179.5° | 180.0° |
| O3 | S2 | C14 | N3 | 113.8° | 113.5° |
| O3 | S2 | C14 | C13 | 88.7° | 151.3° |
| O3 | S2 | N3 | C17 | 155.6° | 175.1° |
| O3 | S2 | N3 | H1 | 33.6° | 4.9° |
| C16 | C11 | C10 | O1 | 12.1° | 179.7° |
| C16 | C11 | C10 | C12 | 178.4° | 179.7° |
| C16 | C11 | C10 | N2 | 168.6° | 0.3° |
| C16 | C11 | C12 | C13 | 0.9° | 0.3° |
| C16 | C11 | C12 | H6 | 179.1° | 179.7° |
| C11 | C16 | C15 | H8 | 179.5° | 180.0° |
| C14 | S2 | N3 | C17 | 91.4° | 61.6° |
| S2 | C14 | C13 | C12 | 179.8° | 179.9° |
| C14 | S2 | N3 | H1 | 146.6° | 118.4° |
| S2 | C14 | C13 | H7 | 0.2° | 0.0° |
| S2 | C14 | C15 | H8 | 0.2° | 0.3° |
| N3 | S2 | C14 | C13 | 25.1° | 95.2° |
| S2 | N3 | C17 | H1 | 122.0° | 179.9° |
| S2 | N3 | C17 | C18 | 32.0° | 45.9° |
| S2 | N3 | C17 | C22 | 149.0° | 133.8° |
| O1 | C10 | C11 | N2 | 179.4° | 180.0° |
| O1 | C10 | C11 | C12 | 166.3° | 0.0° |
| O1 | C10 | N2 | C9 | 0.5° | 0.0° |
| O1 | C10 | N2 | H18 | 179.5° | 180.0° |
| C14 | C13 | C12 | C11 | 0.6° | 0.0° |
| C14 | C13 | C12 | H7 | 180.0° | 180.0° |
| C14 | C13 | C12 | H6 | 179.5° | 180.0° |
| C13 | C14 | C15 | H8 | 179.8° | 179.8° |
| C10 | C11 | C12 | C13 | 179.2° | 180.0° |
| C11 | C10 | N2 | C9 | 178.8° | 180.0° |
| C10 | C11 | C12 | H6 | 0.8° | 0.0° |
| C10 | C11 | C16 | H9 | 0.7° | 0.3° |
| C11 | C10 | N2 | H18 | 1.2° | 0.0° |
| C12 | C11 | C10 | N2 | 13.0° | 180.0° |
| C11 | C12 | C13 | H6 | 180.0° | 180.0° |
| C11 | C12 | C13 | H7 | 179.4° | 180.0° |
| C12 | C11 | C16 | H9 | 179.1° | 180.0° |
| C10 | N2 | C9 | S1 | 13.4° | 0.3° |
| C10 | N2 | C9 | H18 | 180.0° | 180.0° |
| C10 | N2 | C9 | N1 | 167.4° | 179.9° |
| N3 | C17 | C18 | C22 | 179.0° | 179.7° |
| N3 | C17 | C18 | C19 | 179.4° | 180.0° |
| N3 | C17 | C22 | C21 | 179.3° | 179.7° |
| N3 | C17 | C18 | H10 | 0.6° | 0.0° |
| N3 | C17 | C22 | H13 | 0.7° | 0.0° |
| S1 | C9 | N2 | N1 | 179.2° | 179.6° |
| C9 | S1 | C8 | C7 | 0.1° | 0.3° |
| S1 | C9 | N1 | C7 | 0.3° | 0.4° |
| C9 | S1 | C8 | H4 | 179.9° | 180.0° |
| S1 | C9 | N2 | H18 | 166.5° | 179.7° |
| C8 | S1 | C9 | N2 | 179.4° | 180.0° |
| C8 | S1 | C9 | N1 | 0.1° | 0.4° |
| S1 | C8 | C7 | H4 | 180.0° | 179.7° |
| S1 | C8 | C7 | N1 | 0.3° | 0.2° |
| S1 | C8 | C7 | C2 | 179.3° | 179.8° |
| C17 | C18 | C19 | H10 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.4° | 0.1° |
| C18 | C17 | C22 | C21 | 0.3° | 0.5° |
| C18 | C17 | N3 | H1 | 154.0° | 134.0° |
| C17 | C18 | C19 | H11 | 179.6° | 179.9° |
| C18 | C17 | C22 | H13 | 179.7° | 179.7° |
| C19 | C18 | C17 | C22 | 0.4° | 0.3° |
| C18 | C19 | C20 | H11 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.2° | 0.1° |
| C18 | C19 | C20 | H12 | 179.8° | 180.0° |
| C17 | C22 | C21 | H13 | 180.0° | 179.7° |
| C17 | C22 | C21 | C20 | 0.1° | 0.5° |
| C17 | C22 | C21 | C23 | 179.9° | 179.7° |
| C22 | C17 | N3 | H1 | 27.0° | 46.3° |
| C22 | C17 | C18 | H10 | 179.5° | 179.7° |
| N2 | C9 | N1 | C7 | 179.6° | 180.0° |
| C9 | N1 | C7 | C8 | 0.4° | 0.1° |
| C9 | N1 | C7 | C2 | 179.4° | 179.9° |
| N1 | C9 | N2 | H18 | 12.7° | 0.1° |
| C19 | C20 | C21 | C22 | 0.1° | 0.2° |
| C19 | C20 | C21 | H12 | 180.0° | 179.9° |
| C19 | C20 | C21 | C23 | 179.9° | 180.0° |
| C20 | C19 | C18 | H10 | 179.6° | 180.0° |
| C8 | C7 | N1 | C2 | 179.0° | 180.0° |
| C8 | C7 | C2 | C3 | 15.0° | 180.0° |
| C8 | C7 | C2 | C1 | 166.7° | 0.3° |
| C22 | C21 | C20 | C23 | 180.0° | 179.8° |
| C22 | C21 | C23 | C24 | 8.6° | 179.8° |
| C22 | C21 | C23 | O4 | 171.3° | 0.2° |
| C22 | C21 | C20 | H12 | 179.9° | 179.7° |
| C20 | C21 | C23 | C24 | 171.4° | 0.0° |
| C20 | C21 | C23 | O4 | 8.7° | 180.0° |
| C21 | C20 | C19 | H11 | 179.8° | 180.0° |
| C20 | C21 | C22 | H13 | 179.9° | 179.8° |
| N1 | C7 | C2 | C3 | 163.9° | 0.0° |
| N1 | C7 | C2 | C1 | 14.4° | 179.7° |
| N1 | C7 | C8 | H4 | 179.7° | 179.9° |
| C21 | C23 | C24 | O4 | 179.9° | 180.0° |
| C23 | C21 | C20 | H12 | 0.1° | 0.1° |
| C23 | C21 | C22 | H13 | 0.1° | 0.0° |
| C21 | C23 | C24 | H14 | 179.9° | 90.0° |
| C21 | C23 | C24 | H15 | 60.1° | 150.0° |
| C21 | C23 | C24 | H16 | 59.9° | 30.0° |
| C7 | C2 | C3 | C1 | 178.3° | 179.7° |
| C7 | C2 | C3 | C4 | 179.6° | 179.7° |
| C7 | C2 | C1 | C6 | 179.8° | 179.7° |
| C2 | C7 | C8 | H4 | 0.8° | 0.1° |
| C7 | C2 | C1 | H5 | 0.2° | 0.3° |
| C7 | C2 | C3 | H17 | 0.4° | 0.3° |
| C23 | C24 | H14 | H15 | 120.0° | 120.0° |
| C23 | C24 | H14 | H16 | 120.0° | 120.0° |
| C23 | C24 | H15 | H16 | 120.0° | 120.0° |
| O4 | C23 | C24 | H14 | 0.0° | 90.0° |
| O4 | C23 | C24 | H15 | 120.0° | 30.0° |
| O4 | C23 | C24 | H16 | 120.0° | 150.0° |
| C2 | C3 | C4 | H17 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 1.5° | 0.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C2 | C3 | C4 | H2 | 179.6° | 180.0° |
| C3 | C2 | C1 | H5 | 178.5° | 180.0° |
| C1 | C2 | C3 | C4 | 1.3° | 0.0° |
| C2 | C1 | C6 | H5 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.9° | 0.0° |
| C2 | C1 | C6 | F1 | 179.5° | 180.0° |
| C1 | C2 | C3 | H17 | 178.7° | 180.0° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | H3 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | F1 | 179.6° | 180.0° |
| C1 | C6 | C5 | H3 | 179.9° | 180.0° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | F1 | 179.7° | 180.0° |
| C5 | C4 | C3 | H17 | 179.6° | 180.0° |
| C6 | C5 | C4 | H2 | 179.8° | 180.0° |
| C5 | C6 | C1 | H5 | 179.1° | 180.0° |
| F1 | C6 | C5 | H3 | 0.3° | 0.0° |
| F1 | C6 | C1 | H5 | 0.5° | 0.0° |
| H2 | C4 | C5 | H3 | 0.2° | 0.0° |
| H2 | C4 | C3 | H17 | 0.4° | 0.1° |
| H6 | C12 | C13 | H7 | 0.6° | 0.0° |
| H8 | C15 | C16 | H9 | 0.5° | 0.6° |
| H10 | C18 | C19 | H11 | 0.4° | 0.1° |
| H11 | C19 | C20 | H12 | 0.3° | 0.1° |
| H14 | C24 | H15 | H16 | 120.0° | 120.0° |
