9UJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | C14 | doub | 1.21Å | 1.24Å | |
| C14 | O05 | sing | 1.34Å | 1.24Å | |
| C14 | C09 | sing | 1.51Å | 1.60Å | |
| C09 | C11 | sing | 1.55Å | 1.55Å | |
| C09 | N07 | sing | 1.46Å | 1.56Å | |
| O04 | C13 | doub | 1.22Å | 1.22Å | |
| C11 | S02 | sing | 1.84Å | 1.81Å | |
| C13 | N07 | sing | 1.35Å | 1.43Å | |
| C13 | C15 | sing | 1.48Å | 1.59Å | |
| N07 | C10 | sing | 1.47Å | 1.48Å | |
| S02 | C10 | sing | 1.84Å | 1.84Å | |
| CL01 | C16 | sing | 1.74Å | 1.70Å | |
| C15 | C19 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C12 | sing | 1.51Å | 1.53Å | |
| C19 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C24 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
| C21 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | C25 | sing | 1.48Å | 1.48Å | |
| C26 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | C28 | sing | 1.51Å | 1.48Å | |
| C25 | C28 | sing | 1.42Å | 1.46Å | Aromatic |
| C25 | C27 | doub | 1.37Å | 1.39Å | Aromatic |
| C28 | N08 | doub | 1.30Å | 1.35Å | Aromatic |
| C27 | C29 | sing | 1.51Å | 1.47Å | |
| C27 | O06 | sing | 1.34Å | 1.37Å | Aromatic |
| N08 | O06 | sing | 1.21Å | 1.33Å | Aromatic |
| C09 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.08Å | 1.08Å | |
| C23 | H10 | sing | 1.08Å | 1.08Å | |
| C24 | H11 | sing | 1.08Å | 1.08Å | |
| C26 | H12 | sing | 1.08Å | 1.08Å | |
| C29 | H13 | sing | 1.09Å | 1.10Å | |
| C29 | H14 | sing | 1.09Å | 1.10Å | |
| C29 | H15 | sing | 1.09Å | 1.10Å | |
| C30 | H16 | sing | 1.09Å | 1.10Å | |
| C30 | H17 | sing | 1.09Å | 1.10Å | |
| C30 | H18 | sing | 1.09Å | 1.10Å | |
| O05 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | C14 | O05 | 126.8° | 120.0° |
| O03 | C14 | C09 | 115.7° | 120.0° |
| O05 | C14 | C09 | 117.5° | 120.0° |
| C14 | O05 | H19 | 109.5° | 116.9° |
| C14 | C09 | C11 | 105.4° | 109.5° |
| C14 | C09 | N07 | 115.4° | 109.4° |
| C14 | C09 | H1 | 108.2° | 109.4° |
| C11 | C09 | N07 | 110.1° | 109.5° |
| C09 | C11 | S02 | 103.6° | 99.8° |
| C11 | C09 | H1 | 108.8° | 109.5° |
| C09 | C11 | H3 | 110.9° | 111.3° |
| C09 | C11 | H4 | 110.9° | 111.3° |
| C09 | N07 | C13 | 126.1° | 122.5° |
| C09 | N07 | C10 | 111.3° | 115.0° |
| N07 | C09 | H1 | 108.7° | 109.5° |
| O04 | C13 | N07 | 117.4° | 120.0° |
| O04 | C13 | C15 | 115.1° | 120.0° |
| C11 | S02 | C10 | 93.2° | 94.9° |
| S02 | C11 | H3 | 110.9° | 111.4° |
| S02 | C11 | H4 | 110.9° | 111.4° |
| N07 | C13 | C15 | 127.5° | 120.0° |
| C13 | N07 | C10 | 122.5° | 122.5° |
| C13 | C15 | C19 | 122.3° | 120.0° |
| C13 | C15 | C18 | 125.9° | 120.0° |
| N07 | C10 | S02 | 101.8° | 105.0° |
| N07 | C10 | C12 | 121.9° | 110.3° |
| N07 | C10 | H2 | 108.8° | 110.3° |
| S02 | C10 | C12 | 109.9° | 110.4° |
| S02 | C10 | H2 | 105.0° | 110.4° |
| CL01 | C16 | C12 | 122.8° | 120.0° |
| CL01 | C16 | C21 | 113.4° | 120.1° |
| C19 | C15 | C18 | 111.9° | 120.0° |
| C15 | C19 | C24 | 124.3° | 120.0° |
| C15 | C19 | H7 | 117.8° | 120.0° |
| C15 | C18 | C23 | 124.1° | 120.0° |
| C15 | C18 | H6 | 117.9° | 120.1° |
| C10 | C12 | C16 | 126.8° | 120.0° |
| C10 | C12 | C17 | 119.3° | 120.0° |
| C12 | C10 | H2 | 108.1° | 110.3° |
| C19 | C24 | C20 | 123.4° | 120.0° |
| C24 | C19 | H7 | 117.8° | 120.0° |
| C19 | C24 | H11 | 118.3° | 120.0° |
| C12 | C16 | C21 | 123.8° | 119.9° |
| C16 | C12 | C17 | 113.9° | 120.0° |
| C16 | C21 | C26 | 120.3° | 120.0° |
| C16 | C21 | H8 | 119.9° | 120.0° |
| C18 | C23 | C20 | 123.3° | 120.0° |
| C23 | C18 | H6 | 117.9° | 120.0° |
| C18 | C23 | H10 | 118.4° | 119.9° |
| C12 | C17 | C22 | 123.2° | 120.0° |
| C12 | C17 | H5 | 118.4° | 120.0° |
| C24 | C20 | C23 | 112.9° | 120.0° |
| C24 | C20 | C25 | 122.3° | 120.0° |
| C20 | C24 | H11 | 118.3° | 120.0° |
| C21 | C26 | C22 | 118.1° | 120.0° |
| C26 | C21 | H8 | 119.9° | 120.0° |
| C21 | C26 | H12 | 120.9° | 120.0° |
| C17 | C22 | C26 | 120.8° | 120.1° |
| C22 | C17 | H5 | 118.4° | 120.0° |
| C17 | C22 | H9 | 119.6° | 120.0° |
| C23 | C20 | C25 | 124.8° | 120.0° |
| C20 | C23 | H10 | 118.3° | 120.0° |
| C20 | C25 | C28 | 130.4° | 128.2° |
| C20 | C25 | C27 | 128.6° | 128.2° |
| C26 | C22 | H9 | 119.6° | 120.0° |
| C22 | C26 | H12 | 121.0° | 120.0° |
| C30 | C28 | C25 | 128.5° | 126.9° |
| C30 | C28 | N08 | 120.7° | 126.8° |
| C28 | C30 | H16 | 109.5° | 109.5° |
| C28 | C30 | H17 | 109.4° | 109.5° |
| C28 | C30 | H18 | 109.4° | 109.5° |
| C28 | C25 | C27 | 100.9° | 103.6° |
| C25 | C28 | N08 | 110.8° | 106.3° |
| C25 | C27 | C29 | 134.4° | 126.9° |
| C25 | C27 | O06 | 111.1° | 106.2° |
| C28 | N08 | O06 | 107.8° | 112.0° |
| C29 | C27 | O06 | 114.6° | 126.9° |
| C27 | C29 | H13 | 109.5° | 109.5° |
| C27 | C29 | H14 | 109.4° | 109.5° |
| C27 | C29 | H15 | 109.4° | 109.4° |
| C27 | O06 | N08 | 109.3° | 111.9° |
| H3 | C11 | H4 | 109.5° | 111.2° |
| H13 | C29 | H14 | 109.5° | 109.5° |
| H13 | C29 | H15 | 109.5° | 109.5° |
| H14 | C29 | H15 | 109.5° | 109.5° |
| H16 | C30 | H17 | 109.5° | 109.5° |
| H16 | C30 | H18 | 109.5° | 109.4° |
| H17 | C30 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | C14 | O05 | C09 | 179.9° | 180.0° |
| O03 | C14 | C09 | C11 | 121.5° | 81.7° |
| O03 | C14 | C09 | N07 | 116.8° | 38.4° |
| O03 | C14 | C09 | H1 | 5.1° | 158.3° |
| O03 | C14 | O05 | H19 | 0.0° | 0.0° |
| O05 | C14 | C09 | C11 | 58.6° | 98.3° |
| O05 | C14 | C09 | N07 | 63.1° | 141.7° |
| O05 | C14 | C09 | H1 | 174.9° | 21.7° |
| C14 | C09 | C11 | N07 | 125.0° | 120.0° |
| C14 | C09 | C11 | H1 | 115.9° | 120.0° |
| C14 | C09 | N07 | H1 | 121.7° | 119.9° |
| C14 | C09 | C11 | S02 | 144.4° | 160.3° |
| C14 | C09 | N07 | C13 | 73.5° | 29.3° |
| C14 | C09 | N07 | C10 | 107.6° | 150.7° |
| C14 | C09 | C11 | H3 | 25.3° | 42.7° |
| C14 | C09 | C11 | H4 | 96.6° | 82.0° |
| C09 | C14 | O05 | H19 | 179.9° | 180.0° |
| C11 | C09 | N07 | H1 | 119.1° | 120.1° |
| C09 | C11 | S02 | H3 | 119.1° | 117.6° |
| C09 | C11 | S02 | H4 | 119.1° | 117.6° |
| C11 | C09 | N07 | C13 | 167.3° | 149.3° |
| C11 | C09 | N07 | C10 | 11.5° | 30.7° |
| C09 | C11 | S02 | C10 | 35.4° | 33.2° |
| C09 | C11 | H3 | H4 | 122.7° | 124.7° |
| C09 | N07 | C13 | O04 | 0.9° | 6.4° |
| N07 | C09 | C11 | S02 | 19.3° | 40.4° |
| C09 | N07 | C13 | C10 | 178.8° | 180.0° |
| C09 | N07 | C13 | C15 | 179.4° | 173.6° |
| C09 | N07 | C10 | S02 | 35.8° | 4.0° |
| C09 | N07 | C10 | C12 | 86.8° | 122.9° |
| C09 | N07 | C10 | H2 | 146.4° | 114.9° |
| N07 | C09 | C11 | H3 | 99.7° | 77.3° |
| N07 | C09 | C11 | H4 | 138.4° | 158.0° |
| O04 | C13 | N07 | C15 | 179.7° | 180.0° |
| O04 | C13 | N07 | C10 | 179.6° | 173.6° |
| O04 | C13 | C15 | C19 | 78.7° | 20.8° |
| O04 | C13 | C15 | C18 | 100.2° | 158.9° |
| C11 | S02 | C10 | N07 | 42.2° | 18.5° |
| C11 | S02 | C10 | C12 | 88.4° | 100.4° |
| S02 | C11 | C09 | H1 | 99.7° | 79.7° |
| C11 | S02 | C10 | H2 | 155.6° | 137.4° |
| S02 | C11 | H3 | H4 | 122.7° | 124.9° |
| C13 | N07 | C10 | S02 | 143.1° | 176.0° |
| N07 | C13 | C15 | C19 | 101.6° | 159.2° |
| N07 | C13 | C15 | C18 | 79.5° | 21.1° |
| C13 | N07 | C10 | C12 | 94.2° | 57.1° |
| C13 | N07 | C09 | H1 | 48.2° | 90.7° |
| C13 | N07 | C10 | H2 | 32.6° | 65.1° |
| C15 | C13 | N07 | C10 | 0.7° | 6.4° |
| C13 | C15 | C19 | C18 | 179.1° | 179.7° |
| C13 | C15 | C19 | C24 | 179.6° | 180.0° |
| C13 | C15 | C18 | C23 | 179.7° | 180.0° |
| C13 | C15 | C18 | H6 | 0.3° | 0.0° |
| C13 | C15 | C19 | H7 | 0.3° | 0.0° |
| N07 | C10 | S02 | C12 | 130.5° | 118.9° |
| N07 | C10 | S02 | H2 | 113.4° | 118.9° |
| N07 | C10 | C12 | H2 | 127.1° | 122.1° |
| N07 | C10 | C12 | C16 | 19.6° | 150.8° |
| N07 | C10 | C12 | C17 | 160.0° | 28.9° |
| C10 | N07 | C09 | H1 | 130.7° | 89.3° |
| S02 | C10 | C12 | H2 | 114.1° | 122.3° |
| S02 | C10 | C12 | C16 | 138.4° | 93.6° |
| S02 | C10 | C12 | C17 | 41.2° | 86.6° |
| C10 | S02 | C11 | H3 | 83.6° | 84.5° |
| C10 | S02 | C11 | H4 | 154.5° | 150.8° |
| CL01 | C16 | C12 | C10 | 0.3° | 0.0° |
| CL01 | C16 | C12 | C21 | 179.9° | 180.0° |
| CL01 | C16 | C12 | C17 | 179.9° | 179.7° |
| CL01 | C16 | C21 | C26 | 180.0° | 180.0° |
| CL01 | C16 | C21 | H8 | 0.0° | 0.0° |
| C15 | C19 | C24 | H7 | 180.0° | 179.9° |
| C19 | C15 | C18 | C23 | 0.7° | 0.3° |
| C15 | C19 | C24 | C20 | 0.2° | 0.0° |
| C19 | C15 | C18 | H6 | 179.3° | 179.7° |
| C15 | C19 | C24 | H11 | 179.8° | 180.0° |
| C18 | C15 | C19 | C24 | 0.6° | 0.3° |
| C15 | C18 | C23 | H6 | 180.0° | 179.9° |
| C15 | C18 | C23 | C20 | 0.5° | 0.1° |
| C18 | C15 | C19 | H7 | 179.4° | 179.7° |
| C15 | C18 | C23 | H10 | 179.5° | 180.0° |
| C10 | C12 | C16 | C17 | 179.6° | 179.8° |
| C10 | C12 | C16 | C21 | 179.8° | 179.9° |
| C10 | C12 | C17 | C22 | 179.8° | 180.0° |
| C10 | C12 | C17 | H5 | 0.2° | 0.0° |
| C19 | C24 | C20 | H11 | 180.0° | 180.0° |
| C19 | C24 | C20 | C23 | 0.0° | 0.3° |
| C19 | C24 | C20 | C25 | 180.0° | 180.0° |
| C12 | C16 | C21 | C26 | 0.1° | 0.0° |
| C16 | C12 | C17 | C22 | 0.2° | 0.3° |
| C16 | C12 | C10 | H2 | 107.5° | 28.7° |
| C16 | C12 | C17 | H5 | 179.8° | 179.7° |
| C12 | C16 | C21 | H8 | 179.9° | 180.0° |
| C21 | C16 | C12 | C17 | 0.2° | 0.3° |
| C16 | C21 | C26 | H8 | 180.0° | 180.0° |
| C16 | C21 | C26 | C22 | 0.0° | 0.3° |
| C16 | C21 | C26 | H12 | 180.0° | 180.0° |
| C18 | C23 | C20 | C24 | 0.1° | 0.2° |
| C18 | C23 | C20 | H10 | 180.0° | 179.9° |
| C18 | C23 | C20 | C25 | 179.8° | 180.0° |
| C12 | C17 | C22 | H5 | 180.0° | 180.0° |
| C12 | C17 | C22 | C26 | 0.1° | 0.0° |
| C17 | C12 | C10 | H2 | 72.9° | 151.0° |
| C12 | C17 | C22 | H9 | 179.8° | 179.9° |
| C24 | C20 | C23 | C25 | 180.0° | 179.7° |
| C24 | C20 | C25 | C28 | 127.1° | 64.7° |
| C24 | C20 | C25 | C27 | 53.0° | 115.6° |
| C20 | C24 | C19 | H7 | 179.8° | 180.0° |
| C24 | C20 | C23 | H10 | 179.9° | 179.7° |
| C21 | C26 | C22 | C17 | 0.0° | 0.3° |
| C21 | C26 | C22 | H12 | 180.0° | 179.7° |
| C21 | C26 | C22 | H9 | 180.0° | 179.7° |
| C17 | C22 | C26 | H9 | 180.0° | 180.0° |
| C17 | C22 | C26 | H12 | 180.0° | 180.0° |
| C23 | C20 | C25 | C28 | 52.9° | 115.0° |
| C23 | C20 | C25 | C27 | 127.0° | 64.6° |
| C20 | C23 | C18 | H6 | 179.5° | 180.0° |
| C23 | C20 | C24 | H11 | 180.0° | 179.7° |
| C20 | C25 | C28 | C30 | 0.0° | 0.1° |
| C20 | C25 | C28 | C27 | 179.9° | 179.7° |
| C20 | C25 | C28 | N08 | 179.9° | 179.9° |
| C20 | C25 | C27 | C29 | 0.2° | 0.1° |
| C20 | C25 | C27 | O06 | 180.0° | 179.9° |
| C25 | C20 | C23 | H10 | 0.1° | 0.0° |
| C25 | C20 | C24 | H11 | 0.0° | 0.0° |
| C26 | C22 | C17 | H5 | 179.9° | 180.0° |
| C22 | C26 | C21 | H8 | 180.0° | 179.7° |
| C30 | C28 | C25 | N08 | 179.9° | 180.0° |
| C30 | C28 | C25 | C27 | 179.9° | 179.8° |
| C30 | C28 | N08 | O06 | 180.0° | 179.8° |
| C28 | C30 | H16 | H17 | 120.0° | 120.1° |
| C28 | C30 | H16 | H18 | 120.0° | 120.0° |
| C28 | C30 | H17 | H18 | 120.0° | 120.0° |
| C28 | C25 | C27 | C29 | 179.9° | 179.8° |
| C28 | C25 | C27 | O06 | 0.0° | 0.2° |
| C25 | C28 | N08 | O06 | 0.0° | 0.1° |
| C25 | C28 | C30 | H16 | 179.9° | 90.0° |
| C25 | C28 | C30 | H17 | 60.1° | 149.9° |
| C25 | C28 | C30 | H18 | 59.9° | 30.0° |
| C27 | C25 | C28 | N08 | 0.0° | 0.2° |
| C25 | C27 | C29 | O06 | 179.8° | 180.0° |
| C25 | C27 | O06 | N08 | 0.1° | 0.2° |
| C25 | C27 | C29 | H13 | 179.9° | 90.0° |
| C25 | C27 | C29 | H14 | 60.1° | 149.9° |
| C25 | C27 | C29 | H15 | 59.8° | 30.0° |
| C28 | N08 | O06 | C27 | 0.0° | 0.0° |
| N08 | C28 | C30 | H16 | 0.0° | 90.0° |
| N08 | C28 | C30 | H17 | 120.0° | 30.0° |
| N08 | C28 | C30 | H18 | 120.0° | 150.0° |
| C29 | C27 | O06 | N08 | 179.9° | 179.8° |
| C27 | C29 | H13 | H14 | 120.0° | 120.0° |
| C27 | C29 | H13 | H15 | 120.0° | 120.0° |
| C27 | C29 | H14 | H15 | 119.9° | 120.0° |
| O06 | C27 | C29 | H13 | 0.0° | 90.0° |
| O06 | C27 | C29 | H14 | 120.0° | 30.1° |
| O06 | C27 | C29 | H15 | 120.0° | 150.0° |
| H1 | C09 | C11 | H3 | 141.2° | 162.6° |
| H1 | C09 | C11 | H4 | 19.3° | 38.0° |
| H5 | C17 | C22 | H9 | 0.1° | 0.1° |
| H6 | C18 | C23 | H10 | 0.5° | 0.1° |
| H7 | C19 | C24 | H11 | 0.3° | 0.1° |
| H8 | C21 | C26 | H12 | 0.0° | 0.0° |
| H9 | C22 | C26 | H12 | 0.0° | 0.1° |
| H13 | C29 | H14 | H15 | 120.0° | 120.0° |
| H16 | C30 | H17 | H18 | 120.0° | 119.9° |
