UW5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | doub | 1.36Å | 1.36Å | Aromatic |
| C17 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.41Å | 1.41Å | Aromatic |
| O1 | C13 | sing | 1.36Å | 1.37Å | |
| O1 | C14 | sing | 1.43Å | 1.46Å | |
| C13 | C12 | doub | 1.37Å | 1.36Å | Aromatic |
| C19 | C20 | doub | 1.40Å | 1.42Å | Aromatic |
| C19 | C11 | sing | 1.42Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.53Å | 1.46Å | |
| C14 | C16 | sing | 1.53Å | 1.50Å | |
| C20 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | doub | 1.41Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.53Å | 1.46Å | |
| C6 | C4 | sing | 1.53Å | 1.43Å | |
| N | C | sing | 1.38Å | 1.34Å | |
| C8 | C7 | sing | 1.48Å | 1.49Å | |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.36Å | 1.36Å | Aromatic |
| C | C1 | doub | 1.40Å | 1.42Å | Aromatic |
| C | N4 | sing | 1.33Å | 1.35Å | Aromatic |
| C7 | C1 | sing | 1.46Å | 1.42Å | Aromatic |
| C7 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.41Å | Aromatic |
| N4 | C21 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | N1 | sing | 1.36Å | 1.35Å | Aromatic |
| C2 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| C21 | N3 | sing | 1.31Å | 1.33Å | Aromatic |
| N1 | C3 | sing | 1.47Å | 1.46Å | |
| C4 | O | sing | 1.43Å | 1.44Å | |
| C4 | C3 | sing | 1.53Å | 1.57Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| O | H1 | sing | 0.97Å | 0.95Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| N | H12 | sing | 0.97Å | 1.00Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C12 | H18 | sing | 1.08Å | 1.08Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å | |
| C15 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C13 | 120.1° | 120.9° |
| C17 | C18 | C19 | 120.9° | 119.8° |
| C17 | C18 | H16 | 119.6° | 120.1° |
| C18 | C17 | H17 | 119.9° | 119.6° |
| C17 | C13 | O1 | 126.4° | 119.6° |
| C17 | C13 | C12 | 121.3° | 120.9° |
| C13 | C17 | H17 | 120.0° | 119.5° |
| C18 | C19 | C20 | 122.8° | 121.1° |
| C18 | C19 | C11 | 118.6° | 119.4° |
| C19 | C18 | H16 | 119.6° | 120.1° |
| C13 | O1 | C14 | 111.3° | 117.0° |
| O1 | C13 | C12 | 111.7° | 119.6° |
| O1 | C14 | C15 | 114.1° | 117.5° |
| O1 | C14 | C16 | 114.6° | 117.6° |
| O1 | C14 | H19 | 118.7° | 115.5° |
| C13 | C12 | C11 | 119.8° | 119.7° |
| C13 | C12 | H18 | 120.1° | 120.2° |
| C20 | C19 | C11 | 118.7° | 119.5° |
| C19 | C20 | C8 | 121.2° | 119.5° |
| C19 | C20 | H13 | 119.4° | 120.3° |
| C19 | C11 | C12 | 119.2° | 119.4° |
| C19 | C11 | C10 | 118.6° | 119.6° |
| C12 | C11 | C10 | 122.2° | 121.0° |
| C11 | C12 | H18 | 120.1° | 120.1° |
| C15 | C14 | C16 | 59.3° | 60.0° |
| C14 | C15 | C16 | 61.4° | 60.0° |
| C15 | C14 | H19 | 118.6° | 117.5° |
| C14 | C15 | H22 | 119.8° | 117.6° |
| C14 | C15 | H23 | 119.8° | 117.5° |
| C14 | C16 | C15 | 59.3° | 60.0° |
| C16 | C14 | H19 | 117.9° | 117.5° |
| C14 | C16 | H20 | 120.1° | 117.4° |
| C14 | C16 | H21 | 120.1° | 117.6° |
| C20 | C8 | C7 | 120.8° | 119.7° |
| C20 | C8 | C9 | 119.4° | 120.6° |
| C8 | C20 | H13 | 119.4° | 120.2° |
| C11 | C10 | C9 | 121.2° | 120.0° |
| C11 | C10 | H14 | 119.4° | 120.0° |
| C15 | C16 | H20 | 120.1° | 117.5° |
| C15 | C16 | H21 | 120.1° | 117.6° |
| C16 | C15 | H22 | 119.8° | 117.5° |
| C16 | C15 | H23 | 119.8° | 117.5° |
| C6 | C4 | O | 105.8° | 109.5° |
| C6 | C4 | C3 | 109.4° | 109.5° |
| C6 | C4 | C5 | 111.9° | 109.4° |
| C4 | C6 | H5 | 109.5° | 109.4° |
| C4 | C6 | H6 | 109.4° | 109.5° |
| C4 | C6 | H7 | 109.5° | 109.5° |
| N | C | C1 | 123.2° | 120.8° |
| N | C | N4 | 118.1° | 120.9° |
| C | N | H11 | 109.5° | 120.0° |
| C | N | H12 | 109.5° | 120.0° |
| C7 | C8 | C9 | 119.7° | 119.7° |
| C8 | C7 | C1 | 129.7° | 126.3° |
| C8 | C7 | N2 | 118.7° | 126.3° |
| C8 | C9 | C10 | 121.0° | 120.8° |
| C8 | C9 | H15 | 119.5° | 119.6° |
| C9 | C10 | H14 | 119.4° | 119.9° |
| C10 | C9 | H15 | 119.5° | 119.6° |
| C1 | C | N4 | 118.6° | 118.3° |
| C | C1 | C7 | 140.0° | 135.0° |
| C | C1 | C2 | 115.4° | 118.6° |
| C | N4 | C21 | 118.7° | 121.1° |
| C1 | C7 | N2 | 111.6° | 107.4° |
| C7 | C1 | C2 | 104.5° | 106.4° |
| C7 | N2 | N1 | 105.7° | 109.9° |
| C1 | C2 | N1 | 107.2° | 106.9° |
| C1 | C2 | N3 | 126.9° | 118.6° |
| N4 | C21 | N3 | 128.9° | 122.7° |
| N4 | C21 | H10 | 115.5° | 118.6° |
| N2 | N1 | C2 | 110.9° | 109.5° |
| N2 | N1 | C3 | 122.1° | 125.3° |
| N1 | C2 | N3 | 125.8° | 134.5° |
| C2 | N1 | C3 | 126.9° | 125.3° |
| C2 | N3 | C21 | 111.5° | 120.7° |
| N3 | C21 | H10 | 115.6° | 118.7° |
| N1 | C3 | C4 | 117.3° | 109.5° |
| N1 | C3 | H8 | 107.5° | 109.4° |
| N1 | C3 | H9 | 107.5° | 109.5° |
| O | C4 | C3 | 110.7° | 109.5° |
| O | C4 | C5 | 109.5° | 109.5° |
| C4 | O | H1 | 109.5° | 113.9° |
| C3 | C4 | C5 | 109.5° | 109.5° |
| C4 | C3 | H8 | 107.5° | 109.5° |
| C4 | C3 | H9 | 107.5° | 109.5° |
| C4 | C5 | H2 | 109.5° | 109.5° |
| C4 | C5 | H3 | 109.5° | 109.5° |
| C4 | C5 | H4 | 109.5° | 109.5° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H2 | C5 | H4 | 109.5° | 109.4° |
| H3 | C5 | H4 | 109.4° | 109.4° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H5 | C6 | H7 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H8 | C3 | H9 | 109.5° | 109.5° |
| H11 | N | H12 | 109.5° | 120.1° |
| H20 | C16 | H21 | 109.5° | 115.5° |
| H22 | C15 | H23 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C13 | H17 | 180.0° | 180.0° |
| C17 | C18 | C19 | H16 | 180.0° | 179.9° |
| C18 | C17 | C13 | O1 | 168.4° | 180.0° |
| C18 | C17 | C13 | C12 | 2.7° | 0.0° |
| C17 | C18 | C19 | C20 | 177.9° | 180.0° |
| C17 | C18 | C19 | C11 | 0.8° | 0.1° |
| C13 | C17 | C18 | C19 | 0.9° | 0.1° |
| C17 | C13 | O1 | C12 | 171.8° | 180.0° |
| C17 | C13 | O1 | C14 | 92.1° | 6.1° |
| C17 | C13 | C12 | C11 | 2.6° | 0.1° |
| C13 | C17 | C18 | H16 | 179.1° | 180.0° |
| C17 | C13 | C12 | H18 | 177.4° | 180.0° |
| C18 | C19 | C20 | C11 | 178.7° | 180.0° |
| C18 | C19 | C11 | C12 | 0.8° | 0.0° |
| C18 | C19 | C20 | C8 | 179.4° | 180.0° |
| C18 | C19 | C11 | C10 | 179.1° | 180.0° |
| C18 | C19 | C20 | H13 | 0.6° | 0.1° |
| C19 | C18 | C17 | H17 | 179.1° | 179.9° |
| O1 | C13 | C12 | C11 | 169.6° | 179.9° |
| C13 | O1 | C14 | C15 | 130.0° | 156.8° |
| C13 | O1 | C14 | C16 | 64.2° | 134.6° |
| O1 | C13 | C17 | H17 | 11.6° | 0.0° |
| O1 | C13 | C12 | H18 | 10.4° | 0.0° |
| C13 | O1 | C14 | H19 | 82.7° | 11.1° |
| C14 | O1 | C13 | C12 | 79.7° | 173.9° |
| O1 | C14 | C15 | C16 | 105.4° | 107.5° |
| O1 | C14 | C15 | H19 | 147.4° | 145.0° |
| O1 | C14 | C16 | H19 | 147.2° | 145.0° |
| O1 | C14 | C16 | H20 | 4.8° | 0.0° |
| O1 | C14 | C16 | H21 | 146.3° | 144.9° |
| O1 | C14 | C15 | H22 | 144.8° | 145.0° |
| O1 | C14 | C15 | H23 | 4.5° | 0.1° |
| C13 | C12 | C11 | C19 | 0.9° | 0.1° |
| C13 | C12 | C11 | H18 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 177.3° | 180.0° |
| C12 | C13 | C17 | H17 | 177.4° | 180.0° |
| C20 | C19 | C11 | C12 | 177.9° | 180.0° |
| C19 | C20 | C8 | H13 | 180.0° | 179.9° |
| C20 | C19 | C11 | C10 | 0.3° | 0.0° |
| C19 | C20 | C8 | C7 | 175.5° | 180.0° |
| C19 | C20 | C8 | C9 | 0.6° | 0.3° |
| C20 | C19 | C18 | H16 | 2.1° | 0.1° |
| C19 | C11 | C12 | C10 | 178.2° | 179.9° |
| C11 | C19 | C20 | C8 | 0.7° | 0.1° |
| C19 | C11 | C10 | C9 | 0.1° | 0.2° |
| C11 | C19 | C20 | H13 | 179.3° | 179.9° |
| C19 | C11 | C10 | H14 | 179.9° | 180.0° |
| C11 | C19 | C18 | H16 | 179.2° | 179.9° |
| C19 | C11 | C12 | H18 | 179.1° | 180.0° |
| C12 | C11 | C10 | C9 | 178.3° | 179.8° |
| C12 | C11 | C10 | H14 | 1.7° | 0.1° |
| C15 | C14 | C16 | H19 | 108.3° | 107.5° |
| C14 | C15 | C16 | H22 | 109.9° | 107.6° |
| C14 | C15 | C16 | H23 | 109.9° | 107.5° |
| C15 | C14 | C16 | H20 | 109.3° | 107.5° |
| C15 | C14 | C16 | H21 | 109.2° | 107.6° |
| C14 | C15 | H22 | H23 | 144.0° | 145.8° |
| C14 | C16 | H20 | H21 | 145.1° | 145.7° |
| C20 | C8 | C7 | C9 | 176.1° | 179.7° |
| C20 | C8 | C9 | C10 | 0.1° | 0.5° |
| C20 | C8 | C7 | C1 | 38.6° | 45.2° |
| C20 | C8 | C7 | N2 | 143.3° | 134.6° |
| C20 | C8 | C9 | H15 | 179.9° | 179.7° |
| C11 | C10 | C9 | C8 | 0.2° | 0.5° |
| C11 | C10 | C9 | H14 | 180.0° | 179.8° |
| C11 | C10 | C9 | H15 | 179.8° | 179.8° |
| C10 | C11 | C12 | H18 | 2.7° | 0.1° |
| C15 | C16 | H20 | H21 | 145.1° | 145.8° |
| C16 | C15 | H22 | H23 | 144.0° | 145.6° |
| C6 | C4 | C3 | N1 | 68.4° | 175.0° |
| C6 | C4 | O | C3 | 118.5° | 120.0° |
| C6 | C4 | O | C5 | 120.7° | 120.0° |
| C6 | C4 | C3 | C5 | 123.0° | 120.0° |
| C6 | C4 | O | H1 | 180.0° | 60.0° |
| C6 | C4 | C5 | H2 | 180.0° | 60.0° |
| C6 | C4 | C5 | H3 | 60.0° | 60.1° |
| C6 | C4 | C5 | H4 | 60.0° | 180.0° |
| C4 | C6 | H5 | H6 | 120.0° | 120.0° |
| C4 | C6 | H5 | H7 | 120.0° | 120.0° |
| C4 | C6 | H6 | H7 | 120.0° | 120.0° |
| C6 | C4 | C3 | H8 | 52.7° | 55.0° |
| C6 | C4 | C3 | H9 | 170.5° | 65.0° |
| N | C | C1 | N4 | 177.7° | 179.9° |
| N | C | C1 | C7 | 0.2° | 0.1° |
| N | C | C1 | C2 | 176.9° | 180.0° |
| N | C | N4 | C21 | 178.0° | 180.0° |
| C | N | H11 | H12 | 120.0° | 180.0° |
| C7 | C8 | C9 | C10 | 176.0° | 179.8° |
| C8 | C7 | C1 | C | 0.7° | 0.0° |
| C8 | C7 | C1 | N2 | 178.3° | 179.8° |
| C8 | C7 | C1 | C2 | 177.9° | 179.9° |
| C8 | C7 | N2 | N1 | 177.7° | 180.0° |
| C7 | C8 | C20 | H13 | 4.5° | 0.1° |
| C7 | C8 | C9 | H15 | 4.0° | 0.0° |
| C8 | C9 | C10 | H15 | 180.0° | 179.8° |
| C9 | C8 | C7 | C1 | 145.4° | 135.1° |
| C9 | C8 | C7 | N2 | 32.8° | 45.1° |
| C9 | C8 | C20 | H13 | 179.4° | 179.8° |
| C8 | C9 | C10 | H14 | 179.8° | 179.7° |
| C | C1 | C7 | C2 | 177.2° | 179.9° |
| C | C1 | C7 | N2 | 177.6° | 179.9° |
| C1 | C | N4 | C21 | 0.2° | 0.1° |
| C | C1 | C2 | N1 | 177.8° | 180.0° |
| C | C1 | C2 | N3 | 0.8° | 0.1° |
| C1 | C | N | H11 | 177.7° | 18.9° |
| C1 | C | N | H12 | 62.3° | 161.1° |
| N4 | C | C1 | C7 | 177.8° | 179.8° |
| N4 | C | C1 | C2 | 0.8° | 0.1° |
| C | N4 | C21 | N3 | 1.4° | 0.1° |
| C | N4 | C21 | H10 | 178.6° | 179.9° |
| N4 | C | N | H11 | 0.0° | 161.1° |
| N4 | C | N | H12 | 120.0° | 18.8° |
| C1 | C7 | N2 | N1 | 0.8° | 0.2° |
| C7 | C1 | C2 | N1 | 0.3° | 0.1° |
| C7 | C1 | C2 | N3 | 178.9° | 179.9° |
| N2 | C7 | C1 | C2 | 0.3° | 0.0° |
| C7 | N2 | N1 | C2 | 1.0° | 0.3° |
| C7 | N2 | N1 | C3 | 175.9° | 180.0° |
| C1 | C2 | N1 | N2 | 0.8° | 0.2° |
| C1 | C2 | N1 | N3 | 178.6° | 180.0° |
| C1 | C2 | N3 | C21 | 0.1° | 0.1° |
| C1 | C2 | N1 | C3 | 176.0° | 180.0° |
| N4 | C21 | N3 | C2 | 1.3° | 0.1° |
| N4 | C21 | N3 | H10 | 180.0° | 180.0° |
| N2 | N1 | C2 | C3 | 176.7° | 179.7° |
| N2 | N1 | C2 | N3 | 179.4° | 179.8° |
| N2 | N1 | C3 | C4 | 31.9° | 90.3° |
| N2 | N1 | C3 | H8 | 153.0° | 149.7° |
| N2 | N1 | C3 | H9 | 89.2° | 29.7° |
| N1 | C2 | N3 | C21 | 178.5° | 180.0° |
| C2 | N1 | C3 | C4 | 151.7° | 90.0° |
| C2 | N1 | C3 | H8 | 30.6° | 30.0° |
| C2 | N1 | C3 | H9 | 87.2° | 150.0° |
| N3 | C2 | N1 | C3 | 2.6° | 0.0° |
| C2 | N3 | C21 | H10 | 178.7° | 179.9° |
| N1 | C3 | C4 | O | 47.9° | 65.0° |
| N1 | C3 | C4 | H8 | 121.1° | 120.0° |
| N1 | C3 | C4 | H9 | 121.1° | 120.0° |
| N1 | C3 | C4 | C5 | 168.7° | 55.0° |
| N1 | C3 | H8 | H9 | 116.5° | 120.0° |
| O | C4 | C3 | C5 | 120.8° | 120.1° |
| O | C4 | C5 | H2 | 63.1° | 60.0° |
| O | C4 | C5 | H3 | 57.0° | 180.0° |
| O | C4 | C5 | H4 | 176.9° | 60.0° |
| O | C4 | C6 | H5 | 180.0° | 60.0° |
| O | C4 | C6 | H6 | 60.0° | 180.0° |
| O | C4 | C6 | H7 | 60.0° | 59.9° |
| O | C4 | C3 | H8 | 168.9° | 175.0° |
| O | C4 | C3 | H9 | 73.2° | 55.0° |
| C3 | C4 | O | H1 | 61.5° | 180.0° |
| C3 | C4 | C5 | H2 | 58.5° | 180.0° |
| C3 | C4 | C5 | H3 | 178.5° | 59.9° |
| C3 | C4 | C5 | H4 | 61.5° | 60.0° |
| C3 | C4 | C6 | H5 | 60.7° | 60.0° |
| C3 | C4 | C6 | H6 | 179.3° | 60.0° |
| C3 | C4 | C6 | H7 | 59.3° | 179.9° |
| C4 | C3 | H8 | H9 | 116.5° | 120.1° |
| C5 | C4 | O | H1 | 59.3° | 60.0° |
| C4 | C5 | H2 | H3 | 120.0° | 120.1° |
| C4 | C5 | H2 | H4 | 120.0° | 120.0° |
| C4 | C5 | H3 | H4 | 120.0° | 120.0° |
| C5 | C4 | C6 | H5 | 60.9° | 180.0° |
| C5 | C4 | C6 | H6 | 59.1° | 60.0° |
| C5 | C4 | C6 | H7 | 179.1° | 60.1° |
| C5 | C4 | C3 | H8 | 70.2° | 64.9° |
| C5 | C4 | C3 | H9 | 47.6° | 175.0° |
| H2 | C5 | H3 | H4 | 120.0° | 119.9° |
| H5 | C6 | H6 | H7 | 120.0° | 120.0° |
| H14 | C10 | C9 | H15 | 0.2° | 0.1° |
| H16 | C18 | C17 | H17 | 0.9° | 0.0° |
| H19 | C14 | C16 | H20 | 142.4° | 145.0° |
| H19 | C14 | C16 | H21 | 0.9° | 0.1° |
| H19 | C14 | C15 | H22 | 2.6° | 0.0° |
| H19 | C14 | C15 | H23 | 142.9° | 145.1° |
| H20 | C16 | C15 | H22 | 140.9° | 145.0° |
| H20 | C16 | C15 | H23 | 0.6° | 0.1° |
| H21 | C16 | C15 | H22 | 0.5° | 0.1° |
| H21 | C16 | C15 | H23 | 140.8° | 145.0° |
