8U0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | S9 | doub | 1.42Å | 1.44Å | |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | C22 | doub | 1.36Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.41Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.36Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.41Å | 1.39Å | Aromatic |
| C21 | C26 | sing | 1.42Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.36Å | 1.38Å | Aromatic |
| C25 | C26 | sing | 1.41Å | 1.39Å | Aromatic |
| C26 | C27 | doub | 1.40Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C27 | C18 | sing | 1.37Å | 1.39Å | Aromatic |
| C18 | O17 | sing | 1.36Å | 1.40Å | |
| O17 | C16 | sing | 1.36Å | 1.41Å | |
| C16 | C28 | doub | 1.39Å | 1.39Å | Aromatic |
| O11 | S9 | doub | 1.42Å | 1.44Å | |
| S9 | N12 | sing | 1.66Å | 1.65Å | |
| S9 | C8 | sing | 1.76Å | 1.78Å | |
| C13 | N12 | sing | 1.40Å | 1.42Å | |
| C13 | C29 | doub | 1.39Å | 1.39Å | Aromatic |
| C30 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C31 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | N4 | sing | 1.40Å | 1.43Å | |
| N4 | C2 | sing | 1.35Å | 1.42Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C2 | O3 | doub | 1.21Å | 1.22Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C23 | H11 | sing | 1.08Å | 1.08Å | |
| C24 | H12 | sing | 1.08Å | 1.08Å | |
| C25 | H13 | sing | 1.08Å | 1.08Å | |
| C27 | H14 | sing | 1.08Å | 1.08Å | |
| C28 | H15 | sing | 1.08Å | 1.08Å | |
| C29 | H16 | sing | 1.08Å | 1.08Å | |
| C30 | H17 | sing | 1.08Å | 1.08Å | |
| C31 | H18 | sing | 1.08Å | 1.08Å | |
| N4 | H19 | sing | 0.97Å | 1.00Å | |
| N12 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | S9 | O11 | 102.2° | 123.2° |
| O10 | S9 | N12 | 108.8° | 106.4° |
| O10 | S9 | C8 | 110.8° | 106.4° |
| C14 | C15 | C16 | 120.3° | 120.1° |
| C15 | C14 | C13 | 118.5° | 119.9° |
| C15 | C14 | H6 | 120.8° | 120.0° |
| C14 | C15 | H7 | 119.9° | 120.0° |
| C15 | C16 | O17 | 119.3° | 120.0° |
| C15 | C16 | C28 | 120.8° | 120.0° |
| C16 | C15 | H7 | 119.8° | 120.0° |
| C22 | C23 | C24 | 120.2° | 121.0° |
| C23 | C22 | C21 | 118.7° | 119.6° |
| C23 | C22 | H10 | 120.6° | 120.2° |
| C22 | C23 | H11 | 119.9° | 119.5° |
| C23 | C24 | C25 | 121.1° | 120.9° |
| C24 | C23 | H11 | 119.9° | 119.5° |
| C23 | C24 | H12 | 119.5° | 119.5° |
| C22 | C21 | C20 | 118.6° | 121.2° |
| C22 | C21 | C26 | 121.0° | 119.4° |
| C21 | C22 | H10 | 120.7° | 120.2° |
| C14 | C13 | N12 | 120.2° | 120.0° |
| C14 | C13 | C29 | 121.1° | 120.0° |
| C13 | C14 | H6 | 120.8° | 120.0° |
| C24 | C25 | C26 | 118.6° | 119.7° |
| C25 | C24 | H12 | 119.4° | 119.5° |
| C24 | C25 | H13 | 120.7° | 120.1° |
| C20 | C21 | C26 | 120.4° | 119.5° |
| C21 | C20 | C19 | 118.6° | 119.7° |
| C21 | C20 | H9 | 120.7° | 120.2° |
| C21 | C26 | C25 | 120.5° | 119.3° |
| C21 | C26 | C27 | 120.8° | 119.4° |
| C20 | C19 | C18 | 121.1° | 120.9° |
| C20 | C19 | H8 | 119.5° | 119.5° |
| C19 | C20 | H9 | 120.7° | 120.1° |
| C25 | C26 | C27 | 118.7° | 121.3° |
| C26 | C25 | H13 | 120.7° | 120.2° |
| C26 | C27 | C18 | 118.8° | 119.6° |
| C26 | C27 | H14 | 120.6° | 120.2° |
| C19 | C18 | C27 | 120.3° | 120.9° |
| C19 | C18 | O17 | 121.3° | 119.5° |
| C18 | C19 | H8 | 119.5° | 119.6° |
| C27 | C18 | O17 | 118.4° | 119.6° |
| C18 | C27 | H14 | 120.6° | 120.1° |
| C18 | O17 | C16 | 111.5° | 118.0° |
| O17 | C16 | C28 | 119.9° | 120.0° |
| C16 | C28 | C29 | 118.9° | 120.0° |
| C16 | C28 | H15 | 120.6° | 120.0° |
| O11 | S9 | N12 | 109.7° | 106.4° |
| O11 | S9 | C8 | 109.8° | 106.4° |
| N12 | S9 | C8 | 114.9° | 107.2° |
| S9 | N12 | C13 | 118.7° | 120.0° |
| S9 | N12 | H20 | 107.1° | 120.0° |
| S9 | C8 | C30 | 119.1° | 120.0° |
| S9 | C8 | C7 | 121.2° | 119.9° |
| N12 | C13 | C29 | 118.7° | 120.0° |
| C13 | N12 | H20 | 107.2° | 120.0° |
| C13 | C29 | C28 | 120.4° | 120.0° |
| C13 | C29 | H16 | 119.8° | 120.0° |
| C8 | C30 | C31 | 120.2° | 120.1° |
| C30 | C8 | C7 | 119.7° | 120.1° |
| C8 | C30 | H17 | 119.9° | 119.9° |
| C30 | C31 | C5 | 120.6° | 119.9° |
| C31 | C30 | H17 | 119.9° | 120.0° |
| C30 | C31 | H18 | 119.7° | 120.1° |
| C8 | C7 | C6 | 120.1° | 120.1° |
| C8 | C7 | H5 | 119.9° | 120.0° |
| C31 | C5 | C6 | 119.4° | 119.9° |
| C31 | C5 | N4 | 117.1° | 120.1° |
| C5 | C31 | H18 | 119.7° | 120.0° |
| C29 | C28 | H15 | 120.5° | 120.0° |
| C28 | C29 | H16 | 119.8° | 120.0° |
| C7 | C6 | C5 | 120.0° | 119.9° |
| C7 | C6 | H4 | 120.0° | 120.1° |
| C6 | C7 | H5 | 120.0° | 119.9° |
| C6 | C5 | N4 | 123.5° | 120.0° |
| C5 | C6 | H4 | 120.0° | 120.0° |
| C5 | N4 | C2 | 125.4° | 120.0° |
| C5 | N4 | H19 | 117.3° | 119.9° |
| N4 | C2 | C1 | 117.9° | 120.0° |
| N4 | C2 | O3 | 122.6° | 120.0° |
| C2 | N4 | H19 | 117.3° | 120.0° |
| C1 | C2 | O3 | 119.4° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | S9 | O11 | N12 | 115.3° | 123.0° |
| O10 | S9 | O11 | C8 | 117.6° | 122.9° |
| O10 | S9 | N12 | C8 | 124.8° | 113.5° |
| O10 | S9 | N12 | C13 | 49.1° | 175.1° |
| O10 | S9 | C8 | C30 | 31.6° | 28.6° |
| O10 | S9 | C8 | C7 | 147.3° | 151.3° |
| O10 | S9 | N12 | H20 | 72.2° | 4.9° |
| C14 | C15 | C16 | H7 | 180.0° | 179.9° |
| C15 | C14 | C13 | H6 | 180.0° | 180.0° |
| C14 | C15 | C16 | O17 | 180.0° | 180.0° |
| C14 | C15 | C16 | C28 | 1.4° | 0.0° |
| C15 | C14 | C13 | N12 | 179.5° | 180.0° |
| C15 | C14 | C13 | C29 | 0.1° | 0.2° |
| C16 | C15 | C14 | C13 | 0.7° | 0.1° |
| C15 | C16 | O17 | C18 | 104.6° | 5.5° |
| C15 | C16 | O17 | C28 | 178.6° | 180.0° |
| C15 | C16 | C28 | C29 | 1.6° | 0.3° |
| C16 | C15 | C14 | H6 | 179.3° | 180.0° |
| C15 | C16 | C28 | H15 | 178.4° | 180.0° |
| C22 | C23 | C24 | H11 | 180.0° | 180.0° |
| C23 | C22 | C21 | H10 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.1° | 0.0° |
| C23 | C22 | C21 | C20 | 180.0° | 180.0° |
| C23 | C22 | C21 | C26 | 0.2° | 0.0° |
| C22 | C23 | C24 | H12 | 179.9° | 180.0° |
| C24 | C23 | C22 | C21 | 0.1° | 0.0° |
| C23 | C24 | C25 | H12 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.2° | 0.1° |
| C24 | C23 | C22 | H10 | 180.0° | 179.9° |
| C23 | C24 | C25 | H13 | 179.8° | 180.0° |
| C22 | C21 | C20 | C26 | 179.8° | 179.9° |
| C22 | C21 | C20 | C19 | 179.9° | 180.0° |
| C22 | C21 | C26 | C25 | 0.1° | 0.1° |
| C22 | C21 | C26 | C27 | 179.9° | 179.7° |
| C22 | C21 | C20 | H9 | 0.1° | 0.0° |
| C21 | C22 | C23 | H11 | 179.9° | 180.0° |
| C14 | C13 | N12 | S9 | 74.4° | 45.9° |
| C14 | C13 | N12 | C29 | 179.4° | 179.7° |
| C14 | C13 | C29 | C28 | 0.3° | 0.5° |
| C13 | C14 | C15 | H7 | 179.3° | 180.0° |
| C14 | C13 | C29 | H16 | 179.7° | 179.8° |
| C14 | C13 | N12 | H20 | 47.0° | 134.1° |
| C24 | C25 | C26 | C21 | 0.1° | 0.1° |
| C24 | C25 | C26 | H13 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 179.7° | 179.7° |
| C25 | C24 | C23 | H11 | 179.9° | 180.0° |
| C21 | C20 | C19 | H9 | 180.0° | 180.0° |
| C20 | C21 | C26 | C25 | 179.9° | 179.9° |
| C20 | C21 | C26 | C27 | 0.3° | 0.2° |
| C21 | C20 | C19 | C18 | 0.3° | 0.0° |
| C21 | C20 | C19 | H8 | 179.7° | 180.0° |
| C20 | C21 | C22 | H10 | 0.0° | 0.1° |
| C26 | C21 | C20 | C19 | 0.3° | 0.0° |
| C21 | C26 | C25 | C27 | 179.8° | 179.9° |
| C21 | C26 | C27 | C18 | 0.3° | 0.5° |
| C26 | C21 | C20 | H9 | 179.7° | 180.0° |
| C26 | C21 | C22 | H10 | 179.8° | 180.0° |
| C21 | C26 | C25 | H13 | 179.9° | 179.9° |
| C21 | C26 | C27 | H14 | 179.7° | 179.9° |
| C20 | C19 | C18 | H8 | 180.0° | 180.0° |
| C20 | C19 | C18 | C27 | 0.3° | 0.3° |
| C20 | C19 | C18 | O17 | 179.8° | 180.0° |
| C25 | C26 | C27 | C18 | 179.9° | 179.7° |
| C26 | C25 | C24 | H12 | 179.8° | 179.9° |
| C25 | C26 | C27 | H14 | 0.1° | 0.2° |
| C26 | C27 | C18 | C19 | 0.3° | 0.5° |
| C26 | C27 | C18 | H14 | 180.0° | 179.5° |
| C26 | C27 | C18 | O17 | 179.8° | 179.8° |
| C27 | C26 | C25 | H13 | 0.3° | 0.2° |
| C19 | C18 | C27 | O17 | 179.9° | 179.8° |
| C19 | C18 | O17 | C16 | 11.3° | 75.7° |
| C18 | C19 | C20 | H9 | 179.7° | 180.0° |
| C19 | C18 | C27 | H14 | 179.7° | 180.0° |
| C27 | C18 | O17 | C16 | 168.8° | 104.6° |
| C27 | C18 | C19 | H8 | 179.7° | 179.7° |
| C18 | O17 | C16 | C28 | 76.8° | 174.6° |
| O17 | C18 | C19 | H8 | 0.2° | 0.0° |
| O17 | C18 | C27 | H14 | 0.2° | 0.3° |
| O17 | C16 | C28 | C29 | 179.8° | 179.7° |
| O17 | C16 | C15 | H7 | 0.1° | 0.1° |
| O17 | C16 | C28 | H15 | 0.2° | 0.0° |
| C16 | C28 | C29 | C13 | 1.0° | 0.6° |
| C16 | C28 | C29 | H15 | 180.0° | 179.7° |
| C28 | C16 | C15 | H7 | 178.6° | 179.9° |
| C16 | C28 | C29 | H16 | 179.0° | 179.7° |
| O11 | S9 | N12 | C8 | 124.2° | 113.5° |
| O11 | S9 | N12 | C13 | 160.1° | 52.0° |
| O11 | S9 | C8 | C30 | 143.7° | 161.6° |
| O11 | S9 | C8 | C7 | 35.2° | 18.4° |
| O11 | S9 | N12 | H20 | 38.8° | 128.0° |
| S9 | N12 | C13 | H20 | 121.3° | 180.0° |
| S9 | N12 | C13 | C29 | 105.1° | 133.8° |
| N12 | S9 | C8 | C30 | 92.2° | 84.9° |
| N12 | S9 | C8 | C7 | 88.9° | 95.2° |
| C8 | S9 | N12 | C13 | 75.7° | 61.6° |
| S9 | C8 | C30 | C7 | 178.9° | 180.0° |
| S9 | C8 | C30 | C31 | 179.7° | 179.7° |
| S9 | C8 | C7 | C6 | 179.7° | 180.0° |
| S9 | C8 | C7 | H5 | 0.3° | 0.1° |
| S9 | C8 | C30 | H17 | 0.3° | 0.1° |
| C8 | S9 | N12 | H20 | 163.0° | 118.4° |
| N12 | C13 | C29 | C28 | 179.7° | 179.7° |
| N12 | C13 | C14 | H6 | 0.5° | 0.0° |
| N12 | C13 | C29 | H16 | 0.3° | 0.0° |
| C13 | C29 | C28 | H16 | 180.0° | 179.7° |
| C29 | C13 | C14 | H6 | 179.9° | 179.7° |
| C13 | C29 | C28 | H15 | 178.9° | 179.8° |
| C29 | C13 | N12 | H20 | 133.6° | 46.2° |
| C8 | C30 | C31 | H17 | 180.0° | 179.6° |
| C8 | C30 | C31 | C5 | 0.1° | 0.6° |
| C30 | C8 | C7 | C6 | 0.8° | 0.0° |
| C30 | C8 | C7 | H5 | 179.2° | 180.0° |
| C8 | C30 | C31 | H18 | 179.9° | 180.0° |
| C31 | C30 | C8 | C7 | 0.7° | 0.3° |
| C30 | C31 | C5 | H18 | 180.0° | 179.4° |
| C30 | C31 | C5 | C6 | 0.5° | 0.6° |
| C30 | C31 | C5 | N4 | 179.7° | 179.6° |
| C8 | C7 | C6 | H5 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.3° | 0.0° |
| C8 | C7 | C6 | H4 | 179.7° | 179.9° |
| C7 | C8 | C30 | H17 | 179.3° | 180.0° |
| C31 | C5 | C6 | C7 | 0.4° | 0.3° |
| C31 | C5 | C6 | N4 | 179.2° | 179.7° |
| C31 | C5 | N4 | C2 | 147.7° | 145.1° |
| C31 | C5 | C6 | H4 | 179.7° | 179.8° |
| C5 | C31 | C30 | H17 | 179.9° | 179.7° |
| C31 | C5 | N4 | H19 | 32.3° | 35.0° |
| C7 | C6 | C5 | H4 | 180.0° | 179.9° |
| C7 | C6 | C5 | N4 | 179.6° | 179.9° |
| C6 | C5 | N4 | C2 | 33.0° | 35.2° |
| C5 | C6 | C7 | H5 | 179.7° | 180.0° |
| C6 | C5 | C31 | H18 | 179.6° | 180.0° |
| C6 | C5 | N4 | H19 | 147.0° | 144.7° |
| C5 | N4 | C2 | H19 | 180.0° | 179.9° |
| C5 | N4 | C2 | C1 | 179.1° | 175.2° |
| C5 | N4 | C2 | O3 | 1.1° | 4.7° |
| N4 | C5 | C6 | H4 | 0.4° | 0.0° |
| N4 | C5 | C31 | H18 | 0.3° | 0.2° |
| N4 | C2 | C1 | O3 | 179.8° | 180.0° |
| N4 | C2 | C1 | H1 | 179.8° | 180.0° |
| N4 | C2 | C1 | H2 | 59.8° | 60.0° |
| N4 | C2 | C1 | H3 | 60.2° | 60.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | N4 | H19 | 0.9° | 4.8° |
| O3 | C2 | C1 | H1 | 0.0° | 0.0° |
| O3 | C2 | C1 | H2 | 120.0° | 120.0° |
| O3 | C2 | C1 | H3 | 120.0° | 120.0° |
| O3 | C2 | N4 | H19 | 178.8° | 175.2° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C6 | C7 | H5 | 0.3° | 0.1° |
| H6 | C14 | C15 | H7 | 0.7° | 0.1° |
| H8 | C19 | C20 | H9 | 0.3° | 0.0° |
| H10 | C22 | C23 | H11 | 0.1° | 0.0° |
| H11 | C23 | C24 | H12 | 0.1° | 0.0° |
| H12 | C24 | C25 | H13 | 0.2° | 0.0° |
| H15 | C28 | C29 | H16 | 1.1° | 0.0° |
| H17 | C30 | C31 | H18 | 0.1° | 0.3° |
