1UO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.43Å | 1.43Å | |
| C2 | C4 | sing | 1.53Å | 1.53Å | |
| C2 | C9 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | C8 | sing | 1.53Å | 1.50Å | |
| C6 | N10 | sing | 1.46Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| N10 | C11 | sing | 1.35Å | 1.35Å | Aromatic |
| N10 | N14 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.37Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.41Å | 1.41Å | Aromatic |
| C12 | C15 | sing | 1.48Å | 1.50Å | |
| C13 | N14 | doub | 1.31Å | 1.31Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C34 | sing | 1.41Å | 1.44Å | Aromatic |
| C16 | N17 | sing | 1.32Å | 1.32Å | Aromatic |
| N17 | C18 | doub | 1.32Å | 1.31Å | Aromatic |
| C18 | N19 | sing | 1.39Å | 1.40Å | |
| C18 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | O21 | sing | 1.35Å | 1.33Å | Aromatic |
| C20 | C34 | doub | 1.41Å | 1.41Å | Aromatic |
| O21 | C22 | sing | 1.35Å | 1.33Å | Aromatic |
| C22 | C23 | sing | 1.48Å | 1.48Å | |
| C22 | C32 | doub | 1.36Å | 1.37Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.41Å | Aromatic |
| C23 | C31 | sing | 1.40Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.37Å | 1.38Å | Aromatic |
| C26 | C27 | sing | 1.41Å | 1.41Å | Aromatic |
| C27 | N28 | sing | 1.34Å | 1.34Å | Aromatic |
| C27 | C31 | doub | 1.41Å | 1.41Å | Aromatic |
| N28 | N29 | doub | 1.27Å | 1.27Å | Aromatic |
| N29 | S30 | sing | 1.57Å | 1.57Å | Aromatic |
| S30 | C31 | sing | 1.77Å | 1.76Å | Aromatic |
| C32 | CL3 | sing | 1.74Å | 1.74Å | |
| C32 | C34 | sing | 1.46Å | 1.48Å | Aromatic |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| N19 | H15 | sing | 0.97Å | 1.00Å | |
| N19 | H16 | sing | 0.97Å | 1.00Å | |
| C24 | H17 | sing | 1.08Å | 1.08Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å | |
| C26 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C4 | 109.5° | 109.5° |
| O1 | C2 | C9 | 109.6° | 109.5° |
| C2 | O1 | H1 | 109.5° | 114.0° |
| O1 | C2 | H2 | 110.4° | 109.5° |
| C4 | C2 | C9 | 109.2° | 109.5° |
| C2 | C4 | C5 | 110.0° | 109.5° |
| C4 | C2 | H2 | 109.1° | 109.5° |
| C2 | C4 | H3 | 109.3° | 109.4° |
| C2 | C4 | H4 | 109.3° | 109.4° |
| C2 | C9 | C8 | 109.8° | 109.5° |
| C9 | C2 | H2 | 109.1° | 109.5° |
| C2 | C9 | H10 | 109.4° | 109.4° |
| C2 | C9 | H11 | 109.4° | 109.4° |
| C4 | C5 | C6 | 109.7° | 109.5° |
| C5 | C4 | H3 | 109.3° | 109.5° |
| C5 | C4 | H4 | 109.3° | 109.5° |
| C4 | C5 | H5 | 109.4° | 109.5° |
| C4 | C5 | H6 | 109.4° | 109.5° |
| C5 | C6 | C8 | 110.5° | 109.5° |
| C5 | C6 | N10 | 108.9° | 109.5° |
| C6 | C5 | H5 | 109.4° | 109.4° |
| C6 | C5 | H6 | 109.4° | 109.4° |
| C5 | C6 | H7 | 107.8° | 109.5° |
| C8 | C6 | N10 | 113.0° | 109.5° |
| C6 | C8 | C9 | 109.8° | 109.5° |
| C8 | C6 | H7 | 108.1° | 109.4° |
| C6 | C8 | H8 | 109.4° | 109.5° |
| C6 | C8 | H9 | 109.4° | 109.5° |
| C6 | N10 | C11 | 126.4° | 125.9° |
| C6 | N10 | N14 | 125.5° | 125.9° |
| N10 | C6 | H7 | 108.5° | 109.5° |
| C9 | C8 | H8 | 109.4° | 109.5° |
| C9 | C8 | H9 | 109.4° | 109.4° |
| C8 | C9 | H10 | 109.4° | 109.5° |
| C8 | C9 | H11 | 109.4° | 109.5° |
| C11 | N10 | N14 | 108.1° | 108.2° |
| N10 | C11 | C12 | 109.0° | 107.6° |
| N10 | C11 | H12 | 125.5° | 126.2° |
| N10 | N14 | C13 | 107.8° | 108.5° |
| C11 | C12 | C13 | 105.3° | 107.6° |
| C11 | C12 | C15 | 126.9° | 126.2° |
| C12 | C11 | H12 | 125.5° | 126.2° |
| C13 | C12 | C15 | 127.6° | 126.2° |
| C12 | C13 | N14 | 109.7° | 108.1° |
| C12 | C13 | H13 | 125.1° | 125.9° |
| C12 | C15 | C16 | 116.8° | 120.8° |
| C12 | C15 | C34 | 126.6° | 120.7° |
| N14 | C13 | H13 | 125.1° | 125.9° |
| C16 | C15 | C34 | 116.5° | 118.5° |
| C15 | C16 | N17 | 123.1° | 120.9° |
| C15 | C16 | H14 | 118.5° | 119.5° |
| C15 | C34 | C20 | 116.8° | 118.8° |
| C15 | C34 | C32 | 139.5° | 135.3° |
| C16 | N17 | C18 | 122.5° | 122.6° |
| N17 | C16 | H14 | 118.4° | 119.5° |
| N17 | C18 | N19 | 120.4° | 119.7° |
| N17 | C18 | C20 | 119.5° | 120.6° |
| N19 | C18 | C20 | 120.1° | 119.7° |
| C18 | N19 | H15 | 109.5° | 120.0° |
| C18 | N19 | H16 | 109.5° | 120.0° |
| C18 | C20 | O21 | 130.1° | 134.0° |
| C18 | C20 | C34 | 121.6° | 118.5° |
| O21 | C20 | C34 | 108.4° | 107.5° |
| C20 | O21 | C22 | 112.7° | 110.8° |
| C20 | C34 | C32 | 103.6° | 105.9° |
| O21 | C22 | C23 | 120.6° | 125.1° |
| O21 | C22 | C32 | 108.4° | 109.7° |
| C23 | C22 | C32 | 130.9° | 125.1° |
| C22 | C23 | C24 | 124.4° | 120.4° |
| C22 | C23 | C31 | 117.4° | 120.4° |
| C22 | C32 | CL3 | 124.7° | 127.0° |
| C22 | C32 | C34 | 106.9° | 106.1° |
| C24 | C23 | C31 | 118.1° | 119.2° |
| C23 | C24 | C25 | 120.3° | 119.8° |
| C23 | C24 | H17 | 119.8° | 120.1° |
| C23 | C31 | C27 | 121.8° | 121.2° |
| C23 | C31 | S30 | 134.4° | 134.8° |
| C24 | C25 | C26 | 121.2° | 121.3° |
| C25 | C24 | H17 | 119.8° | 120.1° |
| C24 | C25 | H18 | 119.4° | 119.4° |
| C25 | C26 | C27 | 120.3° | 120.4° |
| C26 | C25 | H18 | 119.4° | 119.3° |
| C25 | C26 | H19 | 119.9° | 119.8° |
| C26 | C27 | N28 | 131.6° | 131.9° |
| C26 | C27 | C31 | 118.2° | 118.0° |
| C27 | C26 | H19 | 119.9° | 119.8° |
| N28 | C27 | C31 | 110.2° | 110.1° |
| C27 | N28 | N29 | 119.9° | 120.0° |
| C27 | C31 | S30 | 103.8° | 104.0° |
| N28 | N29 | S30 | 110.5° | 110.5° |
| N29 | S30 | C31 | 95.6° | 95.4° |
| CL3 | C32 | C34 | 128.4° | 126.9° |
| H3 | C4 | H4 | 109.5° | 109.5° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.4° | 109.5° |
| H10 | C9 | H11 | 109.5° | 109.5° |
| H15 | N19 | H16 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C4 | C9 | 119.9° | 120.0° |
| O1 | C2 | C4 | H2 | 121.0° | 120.0° |
| O1 | C2 | C9 | H2 | 121.0° | 120.0° |
| O1 | C2 | C4 | C5 | 178.9° | 180.0° |
| O1 | C2 | C9 | C8 | 179.2° | 180.0° |
| O1 | C2 | C4 | H3 | 61.1° | 60.0° |
| O1 | C2 | C4 | H4 | 58.8° | 60.0° |
| O1 | C2 | C9 | H10 | 59.2° | 60.0° |
| O1 | C2 | C9 | H11 | 60.7° | 60.0° |
| C4 | C2 | C9 | H2 | 119.1° | 120.0° |
| C2 | C4 | C5 | H3 | 120.1° | 120.0° |
| C2 | C4 | C5 | H4 | 120.1° | 120.0° |
| C2 | C4 | C5 | C6 | 58.4° | 60.0° |
| C4 | C2 | C9 | C8 | 59.3° | 60.0° |
| C4 | C2 | O1 | H1 | 180.0° | 180.0° |
| C2 | C4 | H3 | H4 | 119.8° | 119.9° |
| C2 | C4 | C5 | H5 | 61.6° | 60.0° |
| C2 | C4 | C5 | H6 | 178.5° | 180.0° |
| C4 | C2 | C9 | H10 | 60.8° | 60.0° |
| C4 | C2 | C9 | H11 | 179.4° | 180.0° |
| C9 | C2 | C4 | C5 | 58.9° | 60.0° |
| C2 | C9 | C8 | C6 | 59.8° | 60.0° |
| C2 | C9 | C8 | H10 | 120.0° | 120.0° |
| C2 | C9 | C8 | H11 | 120.1° | 120.0° |
| C9 | C2 | O1 | H1 | 60.3° | 60.0° |
| C9 | C2 | C4 | H3 | 179.0° | 180.0° |
| C9 | C2 | C4 | H4 | 61.1° | 60.0° |
| C2 | C9 | C8 | H8 | 60.2° | 60.0° |
| C2 | C9 | C8 | H9 | 179.9° | 180.0° |
| C2 | C9 | H10 | H11 | 119.8° | 119.9° |
| C4 | C5 | C6 | H5 | 120.0° | 120.0° |
| C4 | C5 | C6 | H6 | 120.0° | 120.0° |
| C4 | C5 | C6 | C8 | 58.9° | 60.0° |
| C4 | C5 | C6 | N10 | 176.4° | 180.0° |
| C5 | C4 | C2 | H2 | 60.2° | 60.0° |
| C5 | C4 | H3 | H4 | 119.8° | 120.1° |
| C4 | C5 | H5 | H6 | 119.9° | 120.1° |
| C4 | C5 | C6 | H7 | 59.0° | 60.0° |
| C5 | C6 | C8 | N10 | 122.3° | 120.0° |
| C5 | C6 | C8 | H7 | 117.7° | 120.0° |
| C5 | C6 | N10 | H7 | 117.0° | 120.1° |
| C5 | C6 | C8 | C9 | 59.5° | 60.0° |
| C5 | C6 | N10 | C11 | 70.8° | 85.0° |
| C5 | C6 | N10 | N14 | 110.1° | 94.7° |
| C6 | C5 | C4 | H3 | 178.5° | 180.0° |
| C6 | C5 | C4 | H4 | 61.6° | 60.0° |
| C6 | C5 | H5 | H6 | 119.9° | 119.9° |
| C5 | C6 | C8 | H8 | 60.6° | 60.0° |
| C5 | C6 | C8 | H9 | 179.6° | 180.0° |
| C8 | C6 | N10 | H7 | 119.8° | 120.0° |
| C6 | C8 | C9 | H8 | 120.1° | 120.0° |
| C6 | C8 | C9 | H9 | 120.1° | 120.0° |
| C8 | C6 | N10 | C11 | 166.0° | 35.0° |
| C8 | C6 | N10 | N14 | 13.1° | 145.3° |
| C8 | C6 | C5 | H5 | 61.1° | 60.0° |
| C8 | C6 | C5 | H6 | 178.9° | 180.0° |
| C6 | C8 | H8 | H9 | 119.8° | 120.0° |
| C6 | C8 | C9 | H10 | 60.2° | 60.0° |
| C6 | C8 | C9 | H11 | 179.9° | 180.0° |
| N10 | C6 | C8 | C9 | 178.3° | 180.0° |
| C6 | N10 | C11 | N14 | 179.2° | 179.8° |
| C6 | N10 | C11 | C12 | 178.7° | 180.0° |
| C6 | N10 | N14 | C13 | 179.9° | 179.8° |
| N10 | C6 | C5 | H5 | 63.5° | 60.0° |
| N10 | C6 | C5 | H6 | 56.4° | 60.0° |
| N10 | C6 | C8 | H8 | 61.7° | 60.0° |
| N10 | C6 | C8 | H9 | 58.2° | 60.0° |
| C6 | N10 | C11 | H12 | 1.3° | 0.0° |
| C8 | C9 | C2 | H2 | 59.8° | 60.0° |
| C9 | C8 | C6 | H7 | 58.2° | 60.0° |
| C9 | C8 | H8 | H9 | 119.8° | 120.0° |
| C8 | C9 | H10 | H11 | 119.9° | 120.1° |
| N10 | C11 | C12 | H12 | 180.0° | 180.0° |
| N10 | C11 | C12 | C13 | 1.6° | 0.1° |
| N10 | C11 | C12 | C15 | 177.4° | 180.0° |
| C11 | N10 | N14 | C13 | 0.8° | 0.4° |
| C11 | N10 | C6 | H7 | 46.2° | 154.9° |
| N14 | N10 | C11 | C12 | 0.5° | 0.2° |
| N10 | N14 | C13 | C12 | 1.9° | 0.4° |
| N14 | N10 | C6 | H7 | 132.9° | 25.3° |
| N14 | N10 | C11 | H12 | 179.5° | 179.8° |
| N10 | N14 | C13 | H13 | 178.1° | 179.8° |
| C11 | C12 | C13 | C15 | 175.7° | 179.9° |
| C11 | C12 | C13 | N14 | 2.2° | 0.3° |
| C11 | C12 | C15 | C16 | 23.2° | 49.9° |
| C11 | C12 | C15 | C34 | 160.1° | 129.8° |
| C11 | C12 | C13 | H13 | 177.8° | 179.9° |
| C12 | C13 | N14 | H13 | 180.0° | 179.7° |
| C13 | C12 | C15 | C16 | 151.7° | 129.9° |
| C13 | C12 | C15 | C34 | 25.0° | 50.3° |
| C13 | C12 | C11 | H12 | 178.4° | 180.0° |
| C15 | C12 | C13 | N14 | 177.9° | 179.8° |
| C12 | C15 | C16 | C34 | 177.0° | 179.7° |
| C12 | C15 | C16 | N17 | 178.0° | 180.0° |
| C12 | C15 | C34 | C20 | 176.9° | 179.8° |
| C12 | C15 | C34 | C32 | 1.7° | 0.6° |
| C15 | C12 | C11 | H12 | 2.6° | 0.1° |
| C15 | C12 | C13 | H13 | 2.1° | 0.0° |
| C12 | C15 | C16 | H14 | 2.0° | 0.1° |
| C15 | C16 | N17 | H14 | 180.0° | 179.9° |
| C15 | C16 | N17 | C18 | 0.9° | 0.1° |
| C16 | C15 | C34 | C20 | 0.2° | 0.5° |
| C16 | C15 | C34 | C32 | 178.4° | 179.6° |
| C34 | C15 | C16 | N17 | 0.9° | 0.3° |
| C15 | C34 | C20 | C18 | 0.5° | 0.4° |
| C15 | C34 | C20 | O21 | 179.5° | 179.7° |
| C15 | C34 | C20 | C32 | 179.1° | 179.4° |
| C15 | C34 | C32 | C22 | 178.6° | 179.5° |
| C15 | C34 | C32 | CL3 | 1.4° | 0.7° |
| C34 | C15 | C16 | H14 | 179.0° | 179.8° |
| C16 | N17 | C18 | N19 | 179.7° | 179.9° |
| C16 | N17 | C18 | C20 | 0.0° | 0.0° |
| N17 | C18 | N19 | C20 | 179.7° | 180.0° |
| N17 | C18 | C20 | O21 | 179.4° | 179.9° |
| N17 | C18 | C20 | C34 | 0.7° | 0.2° |
| C18 | N17 | C16 | H14 | 179.1° | 180.0° |
| N17 | C18 | N19 | H15 | 0.0° | 0.1° |
| N17 | C18 | N19 | H16 | 120.0° | 180.0° |
| N19 | C18 | C20 | O21 | 0.9° | 0.1° |
| N19 | C18 | C20 | C34 | 179.0° | 179.7° |
| C18 | N19 | H15 | H16 | 120.0° | 179.9° |
| C18 | C20 | O21 | C34 | 179.9° | 179.8° |
| C18 | C20 | O21 | C22 | 179.1° | 180.0° |
| C18 | C20 | C34 | C32 | 179.6° | 179.8° |
| C20 | C18 | N19 | H15 | 179.7° | 180.0° |
| C20 | C18 | N19 | H16 | 59.7° | 0.1° |
| C20 | O21 | C22 | C23 | 177.3° | 180.0° |
| C20 | O21 | C22 | C32 | 1.0° | 0.0° |
| O21 | C20 | C34 | C32 | 0.5° | 0.3° |
| C34 | C20 | O21 | C22 | 0.9° | 0.2° |
| C20 | C34 | C32 | C22 | 0.1° | 0.3° |
| C20 | C34 | C32 | CL3 | 179.9° | 179.9° |
| O21 | C22 | C23 | C32 | 177.9° | 180.0° |
| O21 | C22 | C23 | C24 | 165.4° | 132.9° |
| O21 | C22 | C23 | C31 | 11.9° | 46.9° |
| O21 | C22 | C32 | CL3 | 179.4° | 180.0° |
| O21 | C22 | C32 | C34 | 0.6° | 0.2° |
| C22 | C23 | C24 | C31 | 177.3° | 179.8° |
| C22 | C23 | C24 | C25 | 179.2° | 180.0° |
| C22 | C23 | C31 | C27 | 179.0° | 179.8° |
| C22 | C23 | C31 | S30 | 1.4° | 0.6° |
| C23 | C22 | C32 | CL3 | 2.5° | 0.0° |
| C23 | C22 | C32 | C34 | 177.4° | 179.8° |
| C22 | C23 | C24 | H17 | 0.9° | 0.0° |
| C32 | C22 | C23 | C24 | 12.5° | 47.2° |
| C32 | C22 | C23 | C31 | 170.2° | 133.0° |
| C22 | C32 | CL3 | C34 | 180.0° | 179.7° |
| C23 | C24 | C25 | H17 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.9° | 0.0° |
| C24 | C23 | C31 | C27 | 1.6° | 0.5° |
| C24 | C23 | C31 | S30 | 178.9° | 179.7° |
| C23 | C24 | C25 | H18 | 179.0° | 180.0° |
| C31 | C23 | C24 | C25 | 1.9° | 0.2° |
| C23 | C31 | C27 | C26 | 0.3° | 0.4° |
| C23 | C31 | C27 | N28 | 179.5° | 179.7° |
| C23 | C31 | C27 | S30 | 179.6° | 179.4° |
| C23 | C31 | S30 | N29 | 179.6° | 179.5° |
| C31 | C23 | C24 | H17 | 178.1° | 179.8° |
| C24 | C25 | C26 | H18 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.4° | 0.0° |
| C24 | C25 | C26 | H19 | 179.6° | 180.0° |
| C25 | C26 | C27 | H19 | 180.0° | 180.0° |
| C25 | C26 | C27 | N28 | 179.5° | 179.9° |
| C25 | C26 | C27 | C31 | 0.7° | 0.2° |
| C26 | C25 | C24 | H17 | 179.1° | 180.0° |
| C26 | C27 | N28 | C31 | 179.8° | 179.9° |
| C26 | C27 | N28 | N29 | 179.9° | 180.0° |
| C26 | C27 | C31 | S30 | 180.0° | 179.9° |
| C27 | C26 | C25 | H18 | 179.6° | 180.0° |
| C27 | N28 | N29 | S30 | 0.4° | 0.0° |
| N28 | C27 | C31 | S30 | 0.1° | 0.3° |
| N28 | C27 | C26 | H19 | 0.5° | 0.0° |
| C31 | C27 | N28 | N29 | 0.3° | 0.2° |
| C27 | C31 | S30 | N29 | 0.0° | 0.2° |
| C31 | C27 | C26 | H19 | 179.3° | 179.8° |
| N28 | N29 | S30 | C31 | 0.2° | 0.1° |
| H1 | O1 | C2 | H2 | 59.9° | 60.0° |
| H2 | C2 | C4 | H3 | 59.9° | 60.0° |
| H2 | C2 | C4 | H4 | 179.8° | 180.0° |
| H2 | C2 | C9 | H10 | 179.8° | 180.0° |
| H2 | C2 | C9 | H11 | 60.3° | 60.0° |
| H3 | C4 | C5 | H5 | 58.5° | 60.0° |
| H3 | C4 | C5 | H6 | 61.5° | 60.0° |
| H4 | C4 | C5 | H5 | 178.4° | 179.9° |
| H4 | C4 | C5 | H6 | 58.4° | 60.0° |
| H5 | C5 | C6 | H7 | 179.0° | 179.9° |
| H6 | C5 | C6 | H7 | 61.1° | 60.1° |
| H7 | C6 | C8 | H8 | 178.3° | 180.0° |
| H7 | C6 | C8 | H9 | 61.9° | 60.0° |
| H8 | C8 | C9 | H10 | 179.8° | 180.0° |
| H8 | C8 | C9 | H11 | 59.8° | 60.0° |
| H9 | C8 | C9 | H10 | 59.9° | 60.0° |
| H9 | C8 | C9 | H11 | 60.0° | 60.0° |
| H17 | C24 | C25 | H18 | 0.9° | 0.0° |
| H18 | C25 | C26 | H19 | 0.4° | 0.0° |
