8U6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C17 | trip | 1.14Å | 1.14Å | |
| C17 | C16 | sing | 1.43Å | 1.43Å | |
| O3 | S1 | doub | 1.42Å | 1.43Å | |
| C16 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.36Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.42Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C5 | doub | 1.41Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.36Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.42Å | 1.42Å | Aromatic |
| C2 | C1 | doub | 1.36Å | 1.36Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C1 | sing | 1.41Å | 1.41Å | Aromatic |
| C6 | C10 | doub | 1.40Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.37Å | 1.36Å | Aromatic |
| C9 | O1 | sing | 1.36Å | 1.39Å | |
| O1 | C11 | sing | 1.36Å | 1.39Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| S1 | C18 | sing | 1.76Å | 1.75Å | |
| S1 | N2 | sing | 1.66Å | 1.63Å | |
| C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C23 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | N2 | sing | 1.40Å | 1.42Å | |
| C14 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | N3 | sing | 1.40Å | 1.42Å | |
| N3 | C24 | sing | 1.35Å | 1.35Å | |
| C24 | C25 | sing | 1.51Å | 1.50Å | |
| C24 | O4 | doub | 1.21Å | 1.23Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| N3 | H9 | sing | 0.97Å | 1.00Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C17 | C16 | 175.7° | 180.0° |
| C17 | C16 | C15 | 119.6° | 120.1° |
| C17 | C16 | C11 | 120.5° | 120.2° |
| O3 | S1 | O2 | 119.4° | 123.2° |
| O3 | S1 | C18 | 108.2° | 106.4° |
| O3 | S1 | N2 | 107.6° | 106.4° |
| C15 | C16 | C11 | 119.9° | 119.7° |
| C16 | C15 | C14 | 119.8° | 119.8° |
| C16 | C15 | H12 | 120.1° | 120.1° |
| C16 | C11 | O1 | 117.6° | 120.1° |
| C16 | C11 | C12 | 119.4° | 119.8° |
| C15 | C14 | N2 | 118.7° | 119.9° |
| C15 | C14 | C13 | 120.0° | 120.2° |
| C14 | C15 | H12 | 120.1° | 120.1° |
| C3 | C4 | C5 | 120.7° | 119.7° |
| C4 | C3 | C2 | 120.4° | 121.0° |
| C3 | C4 | H1 | 119.6° | 120.1° |
| C4 | C3 | H8 | 119.8° | 119.6° |
| C4 | C5 | C7 | 122.6° | 121.2° |
| C4 | C5 | C6 | 118.8° | 119.3° |
| C5 | C4 | H1 | 119.6° | 120.2° |
| C3 | C2 | C1 | 120.5° | 121.0° |
| C2 | C3 | H8 | 119.8° | 119.5° |
| C3 | C2 | H11 | 119.7° | 119.5° |
| C5 | C7 | C8 | 121.4° | 119.7° |
| C7 | C5 | C6 | 118.6° | 119.5° |
| C5 | C7 | H2 | 119.3° | 120.1° |
| C7 | C8 | C9 | 119.7° | 120.9° |
| C8 | C7 | H2 | 119.3° | 120.2° |
| C7 | C8 | H3 | 120.2° | 119.6° |
| C5 | C6 | C1 | 118.5° | 119.4° |
| C5 | C6 | C10 | 119.0° | 119.4° |
| C2 | C1 | C6 | 121.0° | 119.6° |
| C2 | C1 | H10 | 119.5° | 120.1° |
| C1 | C2 | H11 | 119.7° | 119.5° |
| C8 | C9 | C10 | 121.5° | 120.9° |
| C8 | C9 | O1 | 116.6° | 119.6° |
| C9 | C8 | H3 | 120.2° | 119.5° |
| C1 | C6 | C10 | 122.5° | 121.2° |
| C6 | C1 | H10 | 119.5° | 120.2° |
| C6 | C10 | C9 | 119.9° | 119.6° |
| C6 | C10 | H4 | 120.1° | 120.2° |
| C10 | C9 | O1 | 121.9° | 119.5° |
| C9 | C10 | H4 | 120.0° | 120.2° |
| C9 | O1 | C11 | 119.0° | 118.0° |
| O1 | C11 | C12 | 123.0° | 120.1° |
| O2 | S1 | C18 | 107.7° | 106.3° |
| O2 | S1 | N2 | 107.7° | 106.4° |
| C18 | S1 | N2 | 105.4° | 107.2° |
| S1 | C18 | C23 | 119.5° | 119.9° |
| S1 | C18 | C19 | 120.2° | 120.0° |
| S1 | N2 | C14 | 122.0° | 120.0° |
| S1 | N2 | H7 | 106.2° | 120.0° |
| C11 | C12 | C13 | 120.4° | 120.2° |
| C11 | C12 | H5 | 119.8° | 119.9° |
| C18 | C23 | C22 | 119.9° | 120.0° |
| C23 | C18 | C19 | 120.3° | 120.1° |
| C18 | C23 | H16 | 120.1° | 120.0° |
| C23 | C22 | C21 | 120.3° | 120.0° |
| C23 | C22 | H15 | 119.8° | 120.0° |
| C22 | C23 | H16 | 120.0° | 120.0° |
| N2 | C14 | C13 | 121.2° | 119.9° |
| C14 | N2 | H7 | 106.2° | 120.0° |
| C14 | C13 | C12 | 120.5° | 120.3° |
| C14 | C13 | H6 | 119.8° | 119.8° |
| C18 | C19 | C20 | 119.6° | 120.1° |
| C18 | C19 | H13 | 120.2° | 119.9° |
| C22 | C21 | C20 | 119.4° | 119.8° |
| C22 | C21 | N3 | 116.8° | 120.1° |
| C21 | C22 | H15 | 119.8° | 120.0° |
| C13 | C12 | H5 | 119.8° | 119.9° |
| C12 | C13 | H6 | 119.8° | 119.9° |
| C19 | C20 | C21 | 120.4° | 119.9° |
| C20 | C19 | H13 | 120.2° | 120.0° |
| C19 | C20 | H14 | 119.8° | 120.0° |
| C20 | C21 | N3 | 123.7° | 120.0° |
| C21 | C20 | H14 | 119.8° | 120.0° |
| C21 | N3 | C24 | 129.3° | 120.0° |
| C21 | N3 | H9 | 115.3° | 120.0° |
| N3 | C24 | C25 | 114.8° | 120.0° |
| N3 | C24 | O4 | 123.6° | 120.0° |
| C24 | N3 | H9 | 115.3° | 120.0° |
| C25 | C24 | O4 | 121.6° | 120.0° |
| C24 | C25 | H17 | 109.5° | 109.4° |
| C24 | C25 | H18 | 109.5° | 109.5° |
| C24 | C25 | H19 | 109.4° | 109.5° |
| H17 | C25 | H18 | 109.5° | 109.5° |
| H17 | C25 | H19 | 109.5° | 109.4° |
| H18 | C25 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C17 | C16 | C15 | 94.2° | 149.0° |
| N1 | C17 | C16 | C11 | 83.8° | 31.0° |
| C17 | C16 | C15 | C11 | 177.9° | 180.0° |
| C17 | C16 | C15 | C14 | 178.1° | 180.0° |
| C17 | C16 | C11 | O1 | 1.8° | 0.0° |
| C17 | C16 | C11 | C12 | 178.3° | 179.7° |
| C17 | C16 | C15 | H12 | 1.9° | 0.0° |
| O3 | S1 | O2 | C18 | 123.8° | 122.9° |
| O3 | S1 | O2 | N2 | 123.0° | 123.0° |
| O3 | S1 | C18 | N2 | 114.9° | 113.6° |
| O3 | S1 | C18 | C23 | 30.5° | 23.3° |
| O3 | S1 | N2 | C14 | 43.2° | 48.5° |
| O3 | S1 | C18 | C19 | 150.1° | 156.5° |
| O3 | S1 | N2 | H7 | 78.5° | 131.5° |
| C16 | C15 | C14 | H12 | 180.0° | 180.0° |
| C15 | C16 | C11 | O1 | 179.7° | 180.0° |
| C15 | C16 | C11 | C12 | 0.4° | 0.3° |
| C16 | C15 | C14 | N2 | 179.8° | 180.0° |
| C16 | C15 | C14 | C13 | 0.1° | 0.2° |
| C11 | C16 | C15 | C14 | 0.2° | 0.0° |
| C16 | C11 | O1 | C9 | 104.3° | 174.9° |
| C16 | C11 | O1 | C12 | 179.9° | 179.7° |
| C16 | C11 | C12 | C13 | 0.5° | 0.3° |
| C16 | C11 | C12 | H5 | 179.5° | 179.7° |
| C11 | C16 | C15 | H12 | 179.9° | 180.0° |
| C15 | C14 | N2 | S1 | 61.5° | 134.7° |
| C15 | C14 | N2 | C13 | 179.8° | 179.7° |
| C15 | C14 | C13 | C12 | 0.2° | 0.2° |
| C15 | C14 | C13 | H6 | 179.9° | 179.7° |
| C15 | C14 | N2 | H7 | 60.2° | 45.2° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C4 | C3 | C2 | H8 | 180.0° | 180.0° |
| C3 | C4 | C5 | C7 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C4 | C3 | C2 | H11 | 179.9° | 179.9° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C4 | C5 | C7 | C6 | 179.8° | 180.0° |
| C4 | C5 | C7 | C8 | 179.7° | 180.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.0° |
| C4 | C5 | C6 | C10 | 180.0° | 180.0° |
| C4 | C5 | C7 | H2 | 0.2° | 0.0° |
| C5 | C4 | C3 | H8 | 180.0° | 180.0° |
| C3 | C2 | C1 | H11 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 0.2° | 0.1° |
| C2 | C3 | C4 | H1 | 180.0° | 179.8° |
| C3 | C2 | C1 | H10 | 179.8° | 180.0° |
| C5 | C7 | C8 | H2 | 180.0° | 180.0° |
| C5 | C7 | C8 | C9 | 0.2° | 0.0° |
| C7 | C5 | C6 | C1 | 179.9° | 180.0° |
| C7 | C5 | C6 | C10 | 0.2° | 0.0° |
| C7 | C5 | C4 | H1 | 0.2° | 0.2° |
| C5 | C7 | C8 | H3 | 179.8° | 180.0° |
| C8 | C7 | C5 | C6 | 0.1° | 0.0° |
| C7 | C8 | C9 | H3 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.0° | 0.0° |
| C7 | C8 | C9 | O1 | 179.7° | 180.0° |
| C5 | C6 | C1 | C2 | 0.2° | 0.1° |
| C5 | C6 | C1 | C10 | 179.9° | 180.0° |
| C5 | C6 | C10 | C9 | 0.4° | 0.0° |
| C6 | C5 | C4 | H1 | 180.0° | 179.8° |
| C6 | C5 | C7 | H2 | 179.9° | 180.0° |
| C5 | C6 | C10 | H4 | 179.7° | 180.0° |
| C5 | C6 | C1 | H10 | 179.8° | 180.0° |
| C2 | C1 | C6 | H10 | 180.0° | 179.9° |
| C2 | C1 | C6 | C10 | 179.9° | 180.0° |
| C1 | C2 | C3 | H8 | 179.9° | 180.0° |
| C8 | C9 | C10 | C6 | 0.3° | 0.0° |
| C8 | C9 | C10 | O1 | 179.7° | 180.0° |
| C8 | C9 | O1 | C11 | 14.5° | 75.3° |
| C9 | C8 | C7 | H2 | 179.8° | 180.0° |
| C8 | C9 | C10 | H4 | 179.8° | 179.9° |
| C1 | C6 | C10 | C9 | 179.7° | 180.0° |
| C1 | C6 | C10 | H4 | 0.3° | 0.1° |
| C6 | C1 | C2 | H11 | 179.8° | 180.0° |
| C6 | C10 | C9 | H4 | 180.0° | 180.0° |
| C6 | C10 | C9 | O1 | 180.0° | 180.0° |
| C10 | C6 | C1 | H10 | 0.1° | 0.0° |
| C10 | C9 | O1 | C11 | 165.2° | 104.7° |
| C10 | C9 | C8 | H3 | 180.0° | 180.0° |
| C9 | O1 | C11 | C12 | 75.6° | 4.8° |
| O1 | C9 | C8 | H3 | 0.3° | 0.0° |
| O1 | C9 | C10 | H4 | 0.0° | 0.0° |
| O1 | C11 | C12 | C13 | 179.6° | 180.0° |
| O1 | C11 | C12 | H5 | 0.4° | 0.0° |
| O2 | S1 | C18 | N2 | 114.7° | 113.5° |
| O2 | S1 | C18 | C23 | 160.8° | 156.2° |
| O2 | S1 | N2 | C14 | 173.2° | 178.5° |
| O2 | S1 | C18 | C19 | 19.7° | 23.5° |
| O2 | S1 | N2 | H7 | 51.4° | 1.5° |
| S1 | C18 | C23 | C19 | 179.5° | 179.7° |
| S1 | C18 | C23 | C22 | 179.9° | 179.7° |
| C18 | S1 | N2 | C14 | 72.1° | 65.0° |
| S1 | C18 | C19 | C20 | 179.7° | 180.0° |
| C18 | S1 | N2 | H7 | 166.2° | 114.9° |
| S1 | C18 | C19 | H13 | 0.3° | 0.0° |
| S1 | C18 | C23 | H16 | 0.1° | 0.0° |
| N2 | S1 | C18 | C23 | 84.5° | 90.3° |
| S1 | N2 | C14 | H7 | 121.7° | 180.0° |
| S1 | N2 | C14 | C13 | 118.3° | 45.0° |
| N2 | S1 | C18 | C19 | 95.0° | 90.0° |
| C11 | C12 | C13 | C14 | 0.4° | 0.1° |
| C11 | C12 | C13 | H5 | 180.0° | 180.0° |
| C11 | C12 | C13 | H6 | 179.6° | 180.0° |
| C18 | C23 | C22 | H16 | 180.0° | 179.7° |
| C18 | C23 | C22 | C21 | 0.0° | 0.5° |
| C23 | C18 | C19 | C20 | 0.8° | 0.3° |
| C23 | C18 | C19 | H13 | 179.2° | 179.7° |
| C18 | C23 | C22 | H15 | 180.0° | 179.7° |
| C22 | C23 | C18 | C19 | 0.4° | 0.6° |
| C23 | C22 | C21 | H15 | 180.0° | 179.8° |
| C23 | C22 | C21 | C20 | 0.0° | 0.2° |
| C23 | C22 | C21 | N3 | 179.8° | 179.7° |
| N2 | C14 | C13 | C12 | 179.6° | 179.9° |
| N2 | C14 | C13 | H6 | 0.3° | 0.0° |
| N2 | C14 | C15 | H12 | 0.2° | 0.1° |
| C14 | C13 | C12 | H6 | 180.0° | 179.9° |
| C14 | C13 | C12 | H5 | 179.6° | 179.9° |
| C13 | C14 | N2 | H7 | 120.0° | 135.0° |
| C13 | C14 | C15 | H12 | 180.0° | 179.8° |
| C18 | C19 | C20 | H13 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.8° | 0.0° |
| C18 | C19 | C20 | H14 | 179.3° | 180.0° |
| C19 | C18 | C23 | H16 | 179.6° | 179.7° |
| C22 | C21 | C20 | C19 | 0.4° | 0.0° |
| C22 | C21 | C20 | N3 | 179.9° | 180.0° |
| C22 | C21 | N3 | C24 | 172.7° | 153.9° |
| C22 | C21 | N3 | H9 | 7.3° | 26.0° |
| C22 | C21 | C20 | H14 | 179.7° | 180.0° |
| C21 | C22 | C23 | H16 | 180.0° | 179.8° |
| C19 | C20 | C21 | H14 | 180.0° | 180.0° |
| C19 | C20 | C21 | N3 | 179.8° | 180.0° |
| C20 | C21 | N3 | C24 | 7.4° | 26.0° |
| C20 | C21 | N3 | H9 | 172.6° | 154.0° |
| C21 | C20 | C19 | H13 | 179.2° | 180.0° |
| C20 | C21 | C22 | H15 | 180.0° | 180.0° |
| C21 | N3 | C24 | H9 | 180.0° | 180.0° |
| C21 | N3 | C24 | C25 | 175.0° | 174.1° |
| C21 | N3 | C24 | O4 | 5.6° | 5.9° |
| N3 | C21 | C20 | H14 | 0.2° | 0.0° |
| N3 | C21 | C22 | H15 | 0.1° | 0.0° |
| N3 | C24 | C25 | O4 | 179.4° | 180.0° |
| N3 | C24 | C25 | H17 | 179.4° | 0.1° |
| N3 | C24 | C25 | H18 | 60.6° | 120.0° |
| N3 | C24 | C25 | H19 | 59.4° | 120.0° |
| C25 | C24 | N3 | H9 | 5.0° | 5.9° |
| C24 | C25 | H17 | H18 | 120.0° | 120.0° |
| C24 | C25 | H17 | H19 | 120.0° | 119.9° |
| C24 | C25 | H18 | H19 | 120.0° | 120.1° |
| O4 | C24 | N3 | H9 | 174.4° | 174.1° |
| O4 | C24 | C25 | H17 | 0.0° | 180.0° |
| O4 | C24 | C25 | H18 | 120.0° | 60.0° |
| O4 | C24 | C25 | H19 | 120.0° | 60.1° |
| H1 | C4 | C3 | H8 | 0.0° | 0.2° |
| H2 | C7 | C8 | H3 | 0.2° | 0.0° |
| H5 | C12 | C13 | H6 | 0.4° | 0.0° |
| H8 | C3 | C2 | H11 | 0.1° | 0.1° |
| H10 | C1 | C2 | H11 | 0.2° | 0.1° |
| H13 | C19 | C20 | H14 | 0.7° | 0.0° |
| H15 | C22 | C23 | H16 | 0.0° | 0.0° |
| H17 | C25 | H18 | H19 | 120.0° | 120.0° |
