U94
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | O1 | sing | 1.34Å | 1.27Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C3 | C2 | sing | 1.51Å | 1.54Å | |
| C2 | O4 | doub | 1.21Å | 1.27Å | |
| O8 | C3 | sing | 1.43Å | 1.47Å | |
| C3 | C5 | sing | 1.53Å | 1.53Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O9 | C5 | sing | 1.43Å | 1.44Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | N10 | sing | 1.47Å | 1.46Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | C16 | sing | 1.51Å | 1.51Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| N10 | C11 | sing | 1.35Å | 1.32Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| O12 | C11 | doub | 1.21Å | 1.23Å | |
| C11 | C13 | sing | 1.51Å | 1.55Å | |
| C13 | O14 | sing | 1.43Å | 1.43Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C15 | O14 | sing | 1.43Å | 1.42Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C22 | C19 | sing | 1.48Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| CL29 | C24 | sing | 1.74Å | 1.76Å | |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | CL28 | sing | 1.74Å | 1.71Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | O1 | HO1 | 109.5° | 117.0° |
| O1 | C2 | C3 | 116.7° | 120.0° |
| O1 | C2 | O4 | 127.3° | 120.0° |
| C3 | C2 | O4 | 116.0° | 120.0° |
| C2 | C3 | O8 | 114.0° | 109.5° |
| C2 | C3 | C5 | 109.4° | 109.5° |
| C2 | C3 | H3 | 108.2° | 109.5° |
| O8 | C3 | C5 | 114.2° | 109.5° |
| O8 | C3 | H3 | 102.5° | 109.5° |
| C3 | O8 | HO8 | 109.5° | 114.0° |
| C5 | C3 | H3 | 107.9° | 109.5° |
| C3 | C5 | O9 | 112.4° | 109.5° |
| C3 | C5 | C6 | 104.1° | 109.5° |
| C3 | C5 | H5 | 112.3° | 109.5° |
| O9 | C5 | C6 | 112.7° | 109.5° |
| O9 | C5 | H5 | 103.7° | 109.5° |
| C5 | O9 | HO9 | 109.5° | 114.0° |
| C6 | C5 | H5 | 112.0° | 109.4° |
| C5 | C6 | C7 | 112.5° | 109.5° |
| C5 | C6 | N10 | 112.0° | 109.5° |
| C5 | C6 | H6 | 106.1° | 109.5° |
| C7 | C6 | N10 | 111.1° | 109.4° |
| C7 | C6 | H6 | 107.1° | 109.5° |
| C6 | C7 | C16 | 111.7° | 109.5° |
| C6 | C7 | H7 | 108.7° | 109.5° |
| C6 | C7 | H7A | 108.7° | 109.4° |
| N10 | C6 | H6 | 107.6° | 109.5° |
| C6 | N10 | C11 | 121.7° | 120.0° |
| C6 | N10 | HN10 | 119.2° | 120.0° |
| C16 | C7 | H7 | 108.7° | 109.5° |
| C16 | C7 | H7A | 108.7° | 109.5° |
| C7 | C16 | C17 | 117.7° | 119.9° |
| C7 | C16 | C21 | 120.9° | 119.9° |
| H7 | C7 | H7A | 110.2° | 109.4° |
| C11 | N10 | HN10 | 119.2° | 120.0° |
| N10 | C11 | O12 | 121.6° | 120.0° |
| N10 | C11 | C13 | 118.6° | 120.0° |
| O12 | C11 | C13 | 119.7° | 120.0° |
| C11 | C13 | O14 | 116.5° | 109.5° |
| C11 | C13 | H13 | 107.2° | 109.4° |
| C11 | C13 | H13A | 107.2° | 109.5° |
| O14 | C13 | H13 | 107.2° | 109.5° |
| O14 | C13 | H13A | 107.2° | 109.5° |
| C13 | O14 | C15 | 111.8° | 114.0° |
| H13 | C13 | H13A | 111.7° | 109.5° |
| O14 | C15 | H15 | 109.5° | 109.4° |
| O14 | C15 | H15A | 109.5° | 109.5° |
| O14 | C15 | H15B | 109.5° | 109.5° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| H15 | C15 | H15B | 109.5° | 109.5° |
| H15A | C15 | H15B | 109.5° | 109.5° |
| C17 | C16 | C21 | 121.3° | 120.2° |
| C16 | C17 | C18 | 120.7° | 120.1° |
| C16 | C17 | H17 | 119.6° | 120.0° |
| C16 | C21 | C20 | 117.8° | 120.1° |
| C16 | C21 | H21 | 121.1° | 119.9° |
| C18 | C17 | H17 | 119.6° | 119.9° |
| C17 | C18 | C19 | 119.2° | 119.9° |
| C17 | C18 | H18 | 120.3° | 120.1° |
| C19 | C18 | H18 | 120.4° | 120.1° |
| C18 | C19 | C22 | 118.1° | 120.1° |
| C18 | C19 | C20 | 119.8° | 119.8° |
| C22 | C19 | C20 | 122.1° | 120.1° |
| C19 | C22 | C23 | 122.1° | 120.1° |
| C19 | C22 | C27 | 119.1° | 120.1° |
| C19 | C20 | C21 | 121.1° | 119.9° |
| C19 | C20 | H20 | 119.5° | 120.1° |
| C21 | C20 | H20 | 119.5° | 120.1° |
| C20 | C21 | H21 | 121.1° | 119.9° |
| C23 | C22 | C27 | 118.8° | 119.8° |
| C22 | C23 | C24 | 122.3° | 119.9° |
| C22 | C23 | H23 | 118.9° | 120.0° |
| C22 | C27 | C26 | 119.4° | 119.9° |
| C22 | C27 | H27 | 120.3° | 120.1° |
| C24 | C23 | H23 | 118.9° | 120.1° |
| C23 | C24 | CL29 | 122.7° | 119.9° |
| C23 | C24 | C25 | 117.7° | 120.2° |
| CL29 | C24 | C25 | 119.6° | 120.0° |
| C24 | C25 | C26 | 120.0° | 120.2° |
| C24 | C25 | H25 | 120.0° | 119.9° |
| C26 | C25 | H25 | 120.0° | 119.9° |
| C25 | C26 | C27 | 121.9° | 120.1° |
| C25 | C26 | CL28 | 119.2° | 119.9° |
| C27 | C26 | CL28 | 118.9° | 119.9° |
| C26 | C27 | H27 | 120.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | O4 | 179.6° | 180.0° |
| O1 | C2 | C3 | O8 | 109.9° | 175.0° |
| O1 | C2 | C3 | C5 | 19.4° | 65.0° |
| O1 | C2 | C3 | H3 | 136.7° | 55.0° |
| HO1 | O1 | C2 | C3 | 179.5° | 180.0° |
| HO1 | O1 | C2 | O4 | 0.0° | 0.1° |
| C2 | C3 | O8 | C5 | 126.8° | 120.0° |
| C2 | C3 | O8 | H3 | 116.7° | 120.0° |
| C2 | C3 | C5 | H3 | 117.5° | 120.0° |
| C2 | C3 | C5 | O9 | 119.4° | 55.0° |
| C2 | C3 | C5 | C6 | 118.4° | 175.0° |
| C2 | C3 | C5 | H5 | 3.0° | 65.0° |
| C2 | C3 | O8 | HO8 | 180.0° | 60.0° |
| O4 | C2 | C3 | O8 | 70.5° | 5.0° |
| O4 | C2 | C3 | C5 | 160.2° | 115.0° |
| O4 | C2 | C3 | H3 | 42.8° | 125.1° |
| O8 | C3 | C5 | H3 | 113.3° | 120.0° |
| O8 | C3 | C5 | O9 | 9.8° | 65.0° |
| O8 | C3 | C5 | C6 | 112.4° | 55.0° |
| O8 | C3 | C5 | H5 | 126.2° | 175.0° |
| C3 | C5 | O9 | C6 | 117.2° | 120.0° |
| C3 | C5 | O9 | H5 | 121.5° | 120.0° |
| C3 | C5 | C6 | H5 | 121.5° | 120.0° |
| C3 | C5 | C6 | C7 | 107.8° | 180.0° |
| C3 | C5 | C6 | N10 | 126.2° | 60.0° |
| C3 | C5 | C6 | H6 | 9.1° | 60.0° |
| C5 | C3 | O8 | HO8 | 53.2° | 60.0° |
| C3 | C5 | O9 | HO9 | 180.0° | 180.0° |
| H3 | C3 | C5 | O9 | 123.1° | 175.0° |
| H3 | C3 | C5 | C6 | 0.9° | 65.0° |
| H3 | C3 | C5 | H5 | 120.5° | 54.9° |
| H3 | C3 | O8 | HO8 | 63.3° | 180.0° |
| O9 | C5 | C6 | H5 | 116.4° | 120.0° |
| O9 | C5 | C6 | C7 | 14.3° | 60.0° |
| O9 | C5 | C6 | N10 | 111.7° | 180.0° |
| O9 | C5 | C6 | H6 | 131.1° | 60.0° |
| C5 | C6 | C7 | N10 | 126.5° | 120.0° |
| C5 | C6 | C7 | H6 | 116.2° | 120.0° |
| C5 | C6 | N10 | H6 | 116.2° | 120.0° |
| C5 | C6 | C7 | C16 | 159.7° | 175.0° |
| C5 | C6 | C7 | H7 | 80.2° | 65.0° |
| C5 | C6 | C7 | H7A | 39.7° | 55.0° |
| C6 | C5 | O9 | HO9 | 62.8° | 60.0° |
| C5 | C6 | N10 | C11 | 103.2° | 85.0° |
| C5 | C6 | N10 | HN10 | 76.8° | 95.0° |
| H5 | C5 | C6 | C7 | 130.7° | 60.0° |
| H5 | C5 | C6 | N10 | 4.7° | 60.0° |
| H5 | C5 | C6 | H6 | 112.5° | 180.0° |
| H5 | C5 | O9 | HO9 | 58.5° | 59.9° |
| C7 | C6 | N10 | H6 | 117.0° | 120.0° |
| C6 | C7 | C16 | H7 | 120.0° | 120.0° |
| C6 | C7 | C16 | H7A | 120.0° | 120.0° |
| C6 | C7 | H7 | H7A | 119.0° | 120.0° |
| C7 | C6 | N10 | C11 | 130.0° | 155.0° |
| C7 | C6 | N10 | HN10 | 50.0° | 25.0° |
| C6 | C7 | C16 | C17 | 100.6° | 89.7° |
| C6 | C7 | C16 | C21 | 81.0° | 90.0° |
| N10 | C6 | C7 | C16 | 73.7° | 65.0° |
| N10 | C6 | C7 | H7 | 46.3° | 55.0° |
| N10 | C6 | C7 | H7A | 166.3° | 175.0° |
| C6 | N10 | C11 | HN10 | 180.0° | 180.0° |
| C6 | N10 | C11 | O12 | 0.1° | 0.1° |
| C6 | N10 | C11 | C13 | 176.1° | 180.0° |
| H6 | C6 | C7 | C16 | 43.6° | 55.0° |
| H6 | C6 | C7 | H7 | 163.6° | 175.0° |
| H6 | C6 | C7 | H7A | 76.4° | 65.0° |
| H6 | C6 | N10 | C11 | 13.0° | 35.0° |
| H6 | C6 | N10 | HN10 | 167.0° | 145.0° |
| C16 | C7 | H7 | H7A | 119.1° | 120.0° |
| C7 | C16 | C17 | C21 | 178.4° | 179.7° |
| C7 | C16 | C17 | C18 | 179.2° | 180.0° |
| C7 | C16 | C17 | H17 | 0.8° | 0.0° |
| C7 | C16 | C21 | C20 | 179.0° | 179.7° |
| C7 | C16 | C21 | H21 | 1.1° | 0.0° |
| H7 | C7 | C16 | C17 | 139.4° | 150.2° |
| H7 | C7 | C16 | C21 | 39.0° | 30.0° |
| H7A | C7 | C16 | C17 | 19.4° | 30.3° |
| H7A | C7 | C16 | C21 | 159.0° | 150.0° |
| N10 | C11 | O12 | C13 | 176.2° | 179.9° |
| N10 | C11 | C13 | O14 | 57.9° | 180.0° |
| N10 | C11 | C13 | H13 | 62.1° | 60.0° |
| N10 | C11 | C13 | H13A | 177.8° | 59.9° |
| HN10 | N10 | C11 | O12 | 179.9° | 179.9° |
| HN10 | N10 | C11 | C13 | 3.9° | 0.0° |
| O12 | C11 | C13 | O14 | 125.8° | 0.1° |
| O12 | C11 | C13 | H13 | 114.2° | 120.1° |
| O12 | C11 | C13 | H13A | 5.8° | 120.0° |
| C11 | C13 | O14 | H13 | 120.0° | 120.0° |
| C11 | C13 | O14 | H13A | 120.0° | 120.0° |
| C11 | C13 | H13 | H13A | 117.1° | 119.9° |
| C11 | C13 | O14 | C15 | 86.4° | 180.0° |
| O14 | C13 | H13 | H13A | 117.1° | 120.0° |
| C13 | O14 | C15 | H15 | 180.0° | 60.0° |
| C13 | O14 | C15 | H15A | 60.0° | 60.0° |
| C13 | O14 | C15 | H15B | 60.0° | 180.0° |
| H13 | C13 | O14 | C15 | 33.6° | 60.0° |
| H13A | C13 | O14 | C15 | 153.6° | 60.0° |
| O14 | C15 | H15 | H15A | 120.0° | 120.0° |
| O14 | C15 | H15 | H15B | 120.0° | 120.0° |
| O14 | C15 | H15A | H15B | 120.0° | 120.0° |
| H15 | C15 | H15A | H15B | 120.0° | 120.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 1.3° | 0.0° |
| C16 | C17 | C18 | H18 | 178.7° | 180.0° |
| C17 | C16 | C21 | C20 | 0.6° | 0.6° |
| C17 | C16 | C21 | H21 | 179.4° | 179.7° |
| C21 | C16 | C17 | C18 | 0.8° | 0.3° |
| C21 | C16 | C17 | H17 | 179.2° | 179.7° |
| C16 | C21 | C20 | C19 | 1.0° | 0.6° |
| C16 | C21 | C20 | H21 | 180.0° | 179.7° |
| C16 | C21 | C20 | H20 | 179.0° | 179.7° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C22 | 179.1° | 180.0° |
| C17 | C18 | C19 | C20 | 1.7° | 0.0° |
| H17 | C17 | C18 | C19 | 178.7° | 180.0° |
| H17 | C17 | C18 | H18 | 1.3° | 0.0° |
| C18 | C19 | C22 | C20 | 177.3° | 180.0° |
| C18 | C19 | C20 | C21 | 1.6° | 0.3° |
| C18 | C19 | C20 | H20 | 178.4° | 180.0° |
| C18 | C19 | C22 | C23 | 47.1° | 0.3° |
| C18 | C19 | C22 | C27 | 130.6° | 180.0° |
| H18 | C18 | C19 | C22 | 0.9° | 0.0° |
| H18 | C18 | C19 | C20 | 178.3° | 180.0° |
| C22 | C19 | C20 | C21 | 178.9° | 179.7° |
| C22 | C19 | C20 | H20 | 1.1° | 0.0° |
| C19 | C22 | C23 | C27 | 177.8° | 179.7° |
| C19 | C22 | C23 | C24 | 178.2° | 180.0° |
| C19 | C22 | C23 | H23 | 1.8° | 0.0° |
| C19 | C22 | C27 | C26 | 178.6° | 179.7° |
| C19 | C22 | C27 | H27 | 1.4° | 0.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.7° |
| C19 | C20 | C21 | H21 | 179.0° | 179.7° |
| C20 | C19 | C22 | C23 | 135.5° | 179.7° |
| C20 | C19 | C22 | C27 | 46.7° | 0.0° |
| H20 | C20 | C21 | H21 | 1.0° | 0.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | CL29 | 179.2° | 180.0° |
| C22 | C23 | C24 | C25 | 0.2° | 0.0° |
| C23 | C22 | C27 | C26 | 0.7° | 0.6° |
| C23 | C22 | C27 | H27 | 179.3° | 179.7° |
| C27 | C22 | C23 | C24 | 0.4° | 0.3° |
| C27 | C22 | C23 | H23 | 179.6° | 179.8° |
| C22 | C27 | C26 | C25 | 0.5° | 0.5° |
| C22 | C27 | C26 | H27 | 180.0° | 179.7° |
| C22 | C27 | C26 | CL28 | 179.8° | 179.7° |
| C23 | C24 | CL29 | C25 | 179.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.4° | 0.0° |
| C23 | C24 | C25 | H25 | 179.5° | 180.0° |
| H23 | C23 | C24 | CL29 | 0.8° | 0.1° |
| H23 | C23 | C24 | C25 | 179.8° | 180.0° |
| CL29 | C24 | C25 | C26 | 179.5° | 180.0° |
| CL29 | C24 | C25 | H25 | 0.5° | 0.0° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.1° | 0.2° |
| C24 | C25 | C26 | CL28 | 179.6° | 180.0° |
| C25 | C26 | C27 | CL28 | 179.8° | 179.7° |
| C25 | C26 | C27 | H27 | 179.5° | 179.7° |
| H25 | C25 | C26 | C27 | 179.9° | 179.7° |
| H25 | C25 | C26 | CL28 | 0.4° | 0.0° |
| CL28 | C26 | C27 | H27 | 0.2° | 0.0° |
