UJ6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.22Å | |
| N19 | C2 | sing | 1.34Å | 1.38Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C17 | sing | 1.51Å | 1.49Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C13 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | C8 | doub | 1.39Å | 1.36Å | Aromatic |
| C8 | O9 | sing | 1.37Å | 1.37Å | |
| C10 | O9 | sing | 1.44Å | 1.42Å | |
| O11 | C10 | sing | 1.44Å | 1.43Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| O11 | C12 | sing | 1.36Å | 1.37Å | |
| C13 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.47Å | 1.49Å | |
| O16 | C14 | doub | 1.21Å | 1.26Å | |
| O15 | C14 | sing | 1.35Å | 1.26Å | |
| O15 | HO15 | sing | 0.97Å | 0.95Å | |
| C18 | C17 | doub | 1.39Å | 1.36Å | Aromatic |
| C17 | C23 | sing | 1.38Å | 1.37Å | Aromatic |
| N19 | C18 | sing | 1.40Å | 1.38Å | |
| C18 | C20 | sing | 1.39Å | 1.37Å | Aromatic |
| N19 | HN19 | sing | 0.97Å | 1.00Å | |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | N19 | 126.8° | 126.4° |
| O1 | C2 | C3 | 124.5° | 126.4° |
| N19 | C2 | C3 | 108.7° | 107.1° |
| C2 | N19 | C18 | 109.8° | 112.2° |
| C2 | N19 | HN19 | 125.1° | 123.9° |
| C2 | C3 | C17 | 101.4° | 104.1° |
| C2 | C3 | C4 | 109.7° | 110.5° |
| C2 | C3 | H3 | 109.3° | 110.5° |
| C17 | C3 | C4 | 117.2° | 110.5° |
| C17 | C3 | H3 | 109.6° | 110.5° |
| C3 | C17 | C18 | 110.1° | 106.3° |
| C3 | C17 | C23 | 130.2° | 132.8° |
| C4 | C3 | H3 | 109.3° | 110.6° |
| C3 | C4 | C5 | 112.4° | 109.5° |
| C3 | C4 | H4 | 108.7° | 109.5° |
| C3 | C4 | H4A | 108.8° | 109.5° |
| C5 | C4 | H4 | 108.8° | 109.4° |
| C5 | C4 | H4A | 108.7° | 109.5° |
| C4 | C5 | C13 | 124.9° | 120.0° |
| C4 | C5 | C6 | 114.9° | 120.0° |
| H4 | C4 | H4A | 109.4° | 109.5° |
| C13 | C5 | C6 | 120.2° | 120.0° |
| C5 | C13 | C12 | 116.6° | 119.7° |
| C5 | C13 | C14 | 125.0° | 120.2° |
| C5 | C6 | C7 | 121.9° | 120.4° |
| C5 | C6 | H6 | 119.1° | 119.8° |
| C7 | C6 | H6 | 119.0° | 119.8° |
| C6 | C7 | C8 | 117.4° | 120.4° |
| C6 | C7 | H7 | 121.3° | 119.8° |
| C8 | C7 | H7 | 121.3° | 119.9° |
| C7 | C8 | C12 | 121.2° | 119.9° |
| C7 | C8 | O9 | 125.7° | 131.5° |
| C12 | C8 | O9 | 113.0° | 108.6° |
| C8 | C12 | O11 | 110.7° | 108.7° |
| C8 | C12 | C13 | 122.7° | 119.7° |
| C8 | O9 | C10 | 99.6° | 105.4° |
| O9 | C10 | O11 | 113.0° | 103.7° |
| O9 | C10 | H10 | 108.6° | 110.6° |
| O9 | C10 | H10A | 108.6° | 110.6° |
| O11 | C10 | H10 | 108.6° | 110.6° |
| O11 | C10 | H10A | 108.6° | 110.7° |
| C10 | O11 | C12 | 100.4° | 105.5° |
| H10 | C10 | H10A | 109.5° | 110.5° |
| O11 | C12 | C13 | 126.5° | 131.6° |
| C12 | C13 | C14 | 118.4° | 120.1° |
| C13 | C14 | O16 | 118.6° | 120.0° |
| C13 | C14 | O15 | 117.4° | 120.0° |
| O16 | C14 | O15 | 124.0° | 120.0° |
| C14 | O15 | HO15 | 109.5° | 117.0° |
| C18 | C17 | C23 | 119.7° | 120.8° |
| C17 | C18 | N19 | 110.0° | 110.3° |
| C17 | C18 | C20 | 122.8° | 119.0° |
| C17 | C23 | C22 | 118.5° | 119.9° |
| C17 | C23 | H23 | 120.7° | 120.1° |
| N19 | C18 | C20 | 127.2° | 130.8° |
| C18 | N19 | HN19 | 125.1° | 123.9° |
| C18 | C20 | C21 | 117.5° | 120.1° |
| C18 | C20 | H20 | 121.3° | 119.9° |
| C21 | C20 | H20 | 121.2° | 120.0° |
| C20 | C21 | C22 | 120.4° | 120.4° |
| C20 | C21 | H21 | 119.8° | 119.7° |
| C22 | C21 | H21 | 119.8° | 119.9° |
| C21 | C22 | C23 | 121.1° | 119.9° |
| C21 | C22 | H22 | 119.4° | 120.1° |
| C23 | C22 | H22 | 119.4° | 120.1° |
| C22 | C23 | H23 | 120.8° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | N19 | C3 | 179.6° | 179.7° |
| O1 | C2 | C3 | C17 | 176.7° | 179.9° |
| O1 | C2 | C3 | C4 | 52.1° | 61.3° |
| O1 | C2 | C3 | H3 | 67.6° | 61.5° |
| O1 | C2 | N19 | C18 | 177.4° | 179.9° |
| O1 | C2 | N19 | HN19 | 2.6° | 0.0° |
| N19 | C2 | C3 | C17 | 3.7° | 0.2° |
| N19 | C2 | C3 | C4 | 128.2° | 118.4° |
| N19 | C2 | C3 | H3 | 112.0° | 118.9° |
| C2 | N19 | C18 | C17 | 1.0° | 0.4° |
| C2 | N19 | C18 | HN19 | 180.0° | 179.9° |
| C2 | N19 | C18 | C20 | 178.7° | 179.9° |
| C2 | C3 | C17 | C4 | 119.3° | 118.7° |
| C2 | C3 | C17 | H3 | 115.5° | 118.6° |
| C2 | C3 | C4 | H3 | 119.8° | 122.7° |
| C2 | C3 | C4 | C5 | 173.4° | 66.1° |
| C2 | C3 | C4 | H4 | 52.9° | 53.9° |
| C2 | C3 | C4 | H4A | 66.2° | 173.9° |
| C2 | C3 | C17 | C18 | 3.1° | 0.0° |
| C2 | C3 | C17 | C23 | 178.4° | 180.0° |
| C3 | C2 | N19 | C18 | 3.0° | 0.4° |
| C3 | C2 | N19 | HN19 | 177.0° | 179.7° |
| C17 | C3 | C4 | H3 | 125.4° | 122.6° |
| C17 | C3 | C4 | C5 | 71.9° | 179.3° |
| C17 | C3 | C4 | H4 | 167.7° | 60.8° |
| C17 | C3 | C4 | H4A | 48.6° | 59.3° |
| C3 | C17 | C18 | C23 | 178.7° | 180.0° |
| C3 | C17 | C18 | N19 | 1.5° | 0.2° |
| C3 | C17 | C18 | C20 | 178.8° | 180.0° |
| C3 | C17 | C23 | C22 | 178.6° | 180.0° |
| C3 | C17 | C23 | H23 | 1.4° | 0.1° |
| C3 | C4 | C5 | H4 | 120.4° | 120.0° |
| C3 | C4 | C5 | H4A | 120.5° | 120.0° |
| C3 | C4 | H4 | H4A | 118.7° | 120.0° |
| C3 | C4 | C5 | C13 | 70.4° | 80.2° |
| C3 | C4 | C5 | C6 | 110.1° | 100.0° |
| C4 | C3 | C17 | C18 | 122.4° | 118.7° |
| C4 | C3 | C17 | C23 | 59.1° | 61.3° |
| H3 | C3 | C4 | C5 | 53.5° | 56.6° |
| H3 | C3 | C4 | H4 | 66.9° | 176.6° |
| H3 | C3 | C4 | H4A | 174.0° | 63.4° |
| H3 | C3 | C17 | C18 | 112.4° | 118.6° |
| H3 | C3 | C17 | C23 | 66.1° | 61.4° |
| C5 | C4 | H4 | H4A | 118.7° | 120.0° |
| C4 | C5 | C13 | C6 | 179.4° | 179.8° |
| C4 | C5 | C6 | C7 | 179.9° | 180.0° |
| C4 | C5 | C6 | H6 | 0.1° | 0.0° |
| C4 | C5 | C13 | C12 | 179.6° | 179.7° |
| C4 | C5 | C13 | C14 | 0.5° | 0.0° |
| H4 | C4 | C5 | C13 | 50.0° | 159.8° |
| H4 | C4 | C5 | C6 | 129.4° | 20.0° |
| H4A | C4 | C5 | C13 | 169.1° | 39.8° |
| H4A | C4 | C5 | C6 | 10.3° | 140.0° |
| C13 | C5 | C6 | C7 | 0.4° | 0.3° |
| C13 | C5 | C6 | H6 | 179.6° | 179.7° |
| C5 | C13 | C12 | C8 | 0.2° | 0.6° |
| C5 | C13 | C12 | O11 | 179.8° | 179.8° |
| C5 | C13 | C12 | C14 | 179.9° | 179.7° |
| C5 | C13 | C14 | O16 | 37.7° | 95.4° |
| C5 | C13 | C14 | O15 | 142.7° | 84.6° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.0° |
| C5 | C6 | C7 | H7 | 179.7° | 180.0° |
| C6 | C5 | C13 | C12 | 0.2° | 0.6° |
| C6 | C5 | C13 | C14 | 179.9° | 179.7° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C12 | 0.0° | 0.0° |
| C6 | C7 | C8 | O9 | 180.0° | 179.9° |
| H6 | C6 | C7 | C8 | 179.7° | 180.0° |
| H6 | C6 | C7 | H7 | 0.3° | 0.0° |
| C7 | C8 | C12 | O9 | 179.9° | 180.0° |
| C7 | C8 | O9 | C10 | 169.5° | 162.7° |
| C7 | C8 | C12 | O11 | 179.9° | 180.0° |
| C7 | C8 | C12 | C13 | 0.3° | 0.3° |
| H7 | C7 | C8 | C12 | 180.0° | 180.0° |
| H7 | C7 | C8 | O9 | 0.1° | 0.0° |
| C12 | C8 | O9 | C10 | 10.5° | 17.2° |
| C8 | C12 | O11 | C10 | 10.3° | 17.3° |
| C8 | C12 | O11 | C13 | 179.6° | 179.7° |
| C8 | C12 | C13 | C14 | 179.7° | 179.7° |
| C8 | O9 | C10 | O11 | 17.6° | 27.1° |
| C8 | O9 | C10 | H10 | 138.1° | 91.5° |
| C8 | O9 | C10 | H10A | 102.9° | 145.8° |
| O9 | C8 | C12 | O11 | 0.1° | 0.0° |
| O9 | C8 | C12 | C13 | 179.8° | 179.8° |
| O9 | C10 | O11 | H10 | 120.5° | 118.6° |
| O9 | C10 | O11 | H10A | 120.5° | 118.6° |
| O9 | C10 | H10 | H10A | 118.4° | 122.8° |
| O9 | C10 | O11 | C12 | 17.7° | 27.1° |
| O11 | C10 | H10 | H10A | 118.4° | 122.9° |
| C10 | O11 | C12 | C13 | 169.4° | 163.0° |
| H10 | C10 | O11 | C12 | 138.2° | 91.5° |
| H10A | C10 | O11 | C12 | 102.8° | 145.7° |
| O11 | C12 | C13 | C14 | 0.1° | 0.1° |
| C12 | C13 | C14 | O16 | 142.4° | 84.3° |
| C12 | C13 | C14 | O15 | 37.2° | 95.7° |
| C13 | C14 | O16 | O15 | 179.5° | 179.9° |
| C13 | C14 | O15 | HO15 | 179.5° | 180.0° |
| O16 | C14 | O15 | HO15 | 0.0° | 0.1° |
| C17 | C18 | N19 | C20 | 179.7° | 179.7° |
| C17 | C18 | N19 | HN19 | 179.0° | 179.7° |
| C17 | C18 | C20 | C21 | 0.2° | 0.0° |
| C17 | C18 | C20 | H20 | 179.8° | 179.9° |
| C18 | C17 | C23 | C22 | 0.2° | 0.0° |
| C18 | C17 | C23 | H23 | 179.8° | 180.0° |
| C23 | C17 | C18 | N19 | 179.8° | 179.7° |
| C23 | C17 | C18 | C20 | 0.1° | 0.0° |
| C17 | C23 | C22 | C21 | 0.4° | 0.0° |
| C17 | C23 | C22 | H23 | 180.0° | 180.0° |
| C17 | C23 | C22 | H22 | 179.6° | 180.0° |
| N19 | C18 | C20 | C21 | 179.9° | 179.7° |
| N19 | C18 | C20 | H20 | 0.1° | 0.3° |
| C20 | C18 | N19 | HN19 | 1.3° | 0.0° |
| C18 | C20 | C21 | H20 | 180.0° | 180.0° |
| C18 | C20 | C21 | C22 | 0.4° | 0.0° |
| C18 | C20 | C21 | H21 | 179.6° | 180.0° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.5° | 0.0° |
| C20 | C21 | C22 | H22 | 179.5° | 180.0° |
| H20 | C20 | C21 | C22 | 179.6° | 180.0° |
| H20 | C20 | C21 | H21 | 0.4° | 0.0° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | H23 | 179.6° | 180.0° |
| H21 | C21 | C22 | C23 | 179.5° | 180.0° |
| H21 | C21 | C22 | H22 | 0.5° | 0.0° |
| H22 | C22 | C23 | H23 | 0.4° | 0.0° |
