UL2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O25 | C24 | doub | 1.22Å | 1.23Å | |
| C24 | O23 | sing | 1.34Å | 1.38Å | |
| C24 | N26 | sing | 1.35Å | 1.35Å | |
| O23 | C22 | sing | 1.35Å | 1.38Å | |
| N26 | C28 | sing | 1.40Å | 1.39Å | |
| C22 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C28 | sing | 1.40Å | 1.34Å | Aromatic |
| C20 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C29 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C15 | sing | 1.48Å | 1.50Å | |
| C15 | N13 | sing | 1.35Å | 1.35Å | |
| C15 | O16 | doub | 1.22Å | 1.23Å | |
| N13 | C11 | sing | 1.46Å | 1.42Å | |
| O33 | C31 | sing | 1.43Å | 1.43Å | |
| C11 | C31 | sing | 1.53Å | 1.51Å | |
| C11 | C08 | sing | 1.53Å | 1.52Å | |
| C31 | C35 | sing | 1.51Å | 1.52Å | |
| C05 | C08 | sing | 1.53Å | 1.55Å | |
| C05 | C01 | sing | 1.53Å | 1.51Å | |
| C35 | C36 | doub | 1.38Å | 1.40Å | Aromatic |
| C35 | C44 | sing | 1.38Å | 1.41Å | Aromatic |
| C36 | C38 | sing | 1.38Å | 1.38Å | Aromatic |
| C45 | C44 | sing | 1.51Å | 1.50Å | |
| C44 | C42 | doub | 1.38Å | 1.39Å | Aromatic |
| C38 | C40 | doub | 1.38Å | 1.37Å | Aromatic |
| C42 | C40 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| N13 | H10 | sing | 0.97Å | 1.00Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| N26 | H12 | sing | 0.97Å | 1.00Å | |
| C29 | H13 | sing | 1.08Å | 1.08Å | |
| C31 | H14 | sing | 1.09Å | 1.10Å | |
| O33 | H15 | sing | 0.97Å | 0.95Å | |
| C36 | H16 | sing | 1.08Å | 1.08Å | |
| C38 | H17 | sing | 1.08Å | 1.08Å | |
| C40 | H18 | sing | 1.08Å | 1.08Å | |
| C42 | H19 | sing | 1.08Å | 1.08Å | |
| C45 | H20 | sing | 1.09Å | 1.10Å | |
| C45 | H21 | sing | 1.09Å | 1.10Å | |
| C45 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O25 | C24 | O23 | 122.7° | 125.2° |
| O25 | C24 | N26 | 128.6° | 125.2° |
| O23 | C24 | N26 | 108.6° | 109.5° |
| C24 | O23 | C22 | 106.0° | 109.3° |
| C24 | N26 | C28 | 108.5° | 107.4° |
| C24 | N26 | H12 | 125.8° | 126.3° |
| O23 | C22 | C20 | 127.1° | 132.9° |
| O23 | C22 | C28 | 110.3° | 107.2° |
| N26 | C28 | C22 | 106.6° | 106.6° |
| N26 | C28 | C29 | 132.6° | 133.2° |
| C28 | N26 | H12 | 125.8° | 126.3° |
| C20 | C22 | C28 | 122.6° | 119.9° |
| C22 | C20 | C18 | 117.3° | 120.1° |
| C22 | C20 | H1 | 121.4° | 119.9° |
| C22 | C28 | C29 | 120.7° | 120.2° |
| C20 | C18 | C17 | 121.1° | 120.2° |
| C18 | C20 | H1 | 121.3° | 120.0° |
| C20 | C18 | H11 | 119.5° | 119.9° |
| C28 | C29 | C17 | 118.6° | 119.7° |
| C28 | C29 | H13 | 120.7° | 120.1° |
| C18 | C17 | C29 | 119.7° | 119.9° |
| C18 | C17 | C15 | 122.5° | 120.1° |
| C17 | C18 | H11 | 119.5° | 119.9° |
| C29 | C17 | C15 | 117.9° | 120.1° |
| C17 | C29 | H13 | 120.7° | 120.1° |
| C17 | C15 | N13 | 117.4° | 120.0° |
| C17 | C15 | O16 | 120.0° | 120.0° |
| N13 | C15 | O16 | 122.6° | 120.0° |
| C15 | N13 | C11 | 126.4° | 120.0° |
| C15 | N13 | H10 | 116.8° | 120.0° |
| N13 | C11 | C31 | 111.8° | 109.5° |
| N13 | C11 | C08 | 111.3° | 109.5° |
| N13 | C11 | H9 | 105.3° | 109.5° |
| C11 | N13 | H10 | 116.8° | 120.0° |
| O33 | C31 | C11 | 105.6° | 109.5° |
| O33 | C31 | C35 | 110.7° | 109.5° |
| O33 | C31 | H14 | 109.3° | 109.5° |
| C31 | O33 | H15 | 109.5° | 114.0° |
| C31 | C11 | C08 | 118.4° | 109.5° |
| C11 | C31 | C35 | 114.7° | 109.5° |
| C31 | C11 | H9 | 104.4° | 109.5° |
| C11 | C31 | H14 | 108.3° | 109.5° |
| C11 | C08 | C05 | 114.4° | 109.4° |
| C11 | C08 | H7 | 108.2° | 109.4° |
| C11 | C08 | H8 | 108.2° | 109.4° |
| C08 | C11 | H9 | 104.3° | 109.4° |
| C31 | C35 | C36 | 121.0° | 120.0° |
| C31 | C35 | C44 | 119.6° | 120.0° |
| C35 | C31 | H14 | 108.1° | 109.5° |
| C08 | C05 | C01 | 112.7° | 109.4° |
| C08 | C05 | H5 | 108.6° | 109.5° |
| C08 | C05 | H6 | 108.7° | 109.5° |
| C05 | C08 | H7 | 108.2° | 109.5° |
| C05 | C08 | H8 | 108.2° | 109.5° |
| C05 | C01 | H2 | 109.5° | 109.4° |
| C05 | C01 | H3 | 109.5° | 109.5° |
| C05 | C01 | H4 | 109.5° | 109.5° |
| C01 | C05 | H5 | 108.6° | 109.4° |
| C01 | C05 | H6 | 108.6° | 109.4° |
| C36 | C35 | C44 | 119.3° | 120.0° |
| C35 | C36 | C38 | 120.8° | 120.0° |
| C35 | C36 | H16 | 119.6° | 120.0° |
| C35 | C44 | C45 | 122.2° | 120.0° |
| C35 | C44 | C42 | 118.2° | 120.0° |
| C36 | C38 | C40 | 120.0° | 120.0° |
| C38 | C36 | H16 | 119.6° | 120.0° |
| C36 | C38 | H17 | 120.0° | 120.0° |
| C45 | C44 | C42 | 119.5° | 120.1° |
| C44 | C45 | H20 | 109.5° | 109.5° |
| C44 | C45 | H21 | 109.5° | 109.4° |
| C44 | C45 | H22 | 109.5° | 109.5° |
| C44 | C42 | C40 | 121.3° | 120.0° |
| C44 | C42 | H19 | 119.3° | 120.0° |
| C38 | C40 | C42 | 120.2° | 120.0° |
| C40 | C38 | H17 | 120.0° | 120.0° |
| C38 | C40 | H18 | 119.9° | 120.0° |
| C42 | C40 | H18 | 119.9° | 120.0° |
| C40 | C42 | H19 | 119.3° | 120.0° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H5 | C05 | H6 | 109.5° | 109.5° |
| H7 | C08 | H8 | 109.5° | 109.5° |
| H20 | C45 | H21 | 109.5° | 109.4° |
| H20 | C45 | H22 | 109.5° | 109.5° |
| H21 | C45 | H22 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O25 | C24 | O23 | N26 | 178.3° | 179.8° |
| O25 | C24 | O23 | C22 | 179.3° | 180.0° |
| O25 | C24 | N26 | C28 | 178.7° | 179.9° |
| O25 | C24 | N26 | H12 | 1.3° | 0.2° |
| O23 | C24 | N26 | C28 | 0.5° | 0.0° |
| C24 | O23 | C22 | C20 | 179.5° | 179.9° |
| C24 | O23 | C22 | C28 | 1.0° | 0.2° |
| O23 | C24 | N26 | H12 | 179.5° | 179.9° |
| N26 | C24 | O23 | C22 | 0.9° | 0.2° |
| C24 | N26 | C28 | H12 | 180.0° | 179.9° |
| C24 | N26 | C28 | C22 | 0.1° | 0.1° |
| C24 | N26 | C28 | C29 | 179.9° | 179.8° |
| O23 | C22 | C28 | N26 | 0.7° | 0.2° |
| O23 | C22 | C20 | C28 | 179.5° | 179.7° |
| O23 | C22 | C20 | C18 | 179.2° | 180.0° |
| O23 | C22 | C28 | C29 | 179.4° | 180.0° |
| O23 | C22 | C20 | H1 | 0.7° | 0.1° |
| N26 | C28 | C22 | C20 | 179.8° | 180.0° |
| N26 | C28 | C22 | C29 | 179.9° | 179.8° |
| N26 | C28 | C29 | C17 | 178.6° | 179.7° |
| N26 | C28 | C29 | H13 | 1.4° | 0.3° |
| C22 | C20 | C18 | H1 | 180.0° | 179.9° |
| C20 | C22 | C28 | C29 | 0.1° | 0.3° |
| C22 | C20 | C18 | C17 | 1.6° | 0.1° |
| C22 | C20 | C18 | H11 | 178.4° | 180.0° |
| C28 | C22 | C20 | C18 | 1.3° | 0.3° |
| C22 | C28 | C29 | C17 | 1.3° | 0.0° |
| C28 | C22 | C20 | H1 | 178.7° | 179.8° |
| C22 | C28 | N26 | H12 | 179.9° | 179.8° |
| C22 | C28 | C29 | H13 | 178.7° | 180.0° |
| C20 | C18 | C17 | H11 | 180.0° | 179.9° |
| C20 | C18 | C17 | C29 | 0.5° | 0.2° |
| C20 | C18 | C17 | C15 | 177.0° | 179.9° |
| C28 | C29 | C17 | C18 | 1.0° | 0.2° |
| C28 | C29 | C17 | H13 | 180.0° | 179.9° |
| C28 | C29 | C17 | C15 | 178.6° | 180.0° |
| C29 | C28 | N26 | H12 | 0.1° | 0.1° |
| C18 | C17 | C29 | C15 | 177.6° | 179.8° |
| C18 | C17 | C15 | N13 | 19.9° | 0.0° |
| C18 | C17 | C15 | O16 | 162.0° | 179.7° |
| C17 | C18 | C20 | H1 | 178.4° | 180.0° |
| C18 | C17 | C29 | H13 | 179.1° | 179.7° |
| C29 | C17 | C15 | N13 | 157.6° | 179.8° |
| C29 | C17 | C15 | O16 | 20.5° | 0.5° |
| C29 | C17 | C18 | H11 | 179.5° | 179.7° |
| C17 | C15 | N13 | O16 | 178.1° | 179.7° |
| C17 | C15 | N13 | C11 | 174.5° | 179.7° |
| C17 | C15 | N13 | H10 | 5.5° | 0.3° |
| C15 | C17 | C18 | H11 | 3.0° | 0.1° |
| C15 | C17 | C29 | H13 | 1.4° | 0.0° |
| C15 | N13 | C11 | H10 | 180.0° | 180.0° |
| C15 | N13 | C11 | C31 | 77.3° | 155.0° |
| C15 | N13 | C11 | C08 | 147.8° | 85.0° |
| C15 | N13 | C11 | H9 | 35.4° | 35.0° |
| O16 | C15 | N13 | C11 | 3.6° | 0.0° |
| O16 | C15 | N13 | H10 | 176.4° | 180.0° |
| N13 | C11 | C31 | O33 | 63.9° | 65.0° |
| N13 | C11 | C31 | C08 | 131.3° | 120.0° |
| N13 | C11 | C31 | H9 | 113.3° | 120.0° |
| N13 | C11 | C08 | H9 | 113.0° | 120.0° |
| N13 | C11 | C31 | C35 | 174.0° | 175.0° |
| N13 | C11 | C08 | C05 | 61.4° | 65.0° |
| N13 | C11 | C08 | H7 | 177.8° | 55.0° |
| N13 | C11 | C08 | H8 | 59.3° | 175.0° |
| N13 | C11 | C31 | H14 | 53.2° | 55.0° |
| O33 | C31 | C11 | C35 | 122.2° | 120.0° |
| O33 | C31 | C11 | H14 | 117.0° | 120.0° |
| O33 | C31 | C11 | C08 | 67.4° | 55.0° |
| O33 | C31 | C35 | H14 | 119.7° | 120.0° |
| O33 | C31 | C35 | C36 | 37.9° | 25.0° |
| O33 | C31 | C35 | C44 | 144.7° | 155.3° |
| O33 | C31 | C11 | H9 | 177.2° | 175.0° |
| C31 | C11 | C08 | H9 | 115.4° | 120.0° |
| C11 | C31 | C35 | H14 | 120.9° | 120.0° |
| C31 | C11 | C08 | C05 | 167.0° | 175.0° |
| C11 | C31 | C35 | C36 | 81.5° | 95.0° |
| C11 | C31 | C35 | C44 | 95.9° | 84.8° |
| C31 | C11 | C08 | H7 | 46.3° | 65.0° |
| C31 | C11 | C08 | H8 | 72.3° | 55.0° |
| C31 | C11 | N13 | H10 | 102.7° | 25.0° |
| C11 | C31 | O33 | H15 | 180.0° | 60.0° |
| C08 | C11 | C31 | C35 | 54.7° | 65.0° |
| C11 | C08 | C05 | H7 | 120.8° | 119.9° |
| C11 | C08 | C05 | H8 | 120.7° | 120.0° |
| C11 | C08 | C05 | C01 | 176.5° | 180.0° |
| C11 | C08 | C05 | H5 | 63.0° | 60.1° |
| C11 | C08 | C05 | H6 | 56.1° | 60.0° |
| C11 | C08 | H7 | H8 | 117.8° | 120.0° |
| C08 | C11 | N13 | H10 | 32.2° | 95.0° |
| C08 | C11 | C31 | H14 | 175.5° | 175.0° |
| C31 | C35 | C36 | C44 | 177.4° | 179.7° |
| C31 | C35 | C36 | C38 | 179.7° | 180.0° |
| C31 | C35 | C44 | C45 | 1.5° | 0.0° |
| C31 | C35 | C44 | C42 | 180.0° | 179.8° |
| C35 | C31 | C11 | H9 | 60.6° | 55.0° |
| C35 | C31 | O33 | H15 | 55.3° | 60.0° |
| C31 | C35 | C36 | H16 | 0.3° | 0.0° |
| C08 | C05 | C01 | H5 | 120.5° | 120.0° |
| C08 | C05 | C01 | H6 | 120.5° | 120.0° |
| C08 | C05 | C01 | H2 | 180.0° | 60.0° |
| C08 | C05 | C01 | H3 | 60.0° | 60.0° |
| C08 | C05 | C01 | H4 | 60.0° | 180.0° |
| C08 | C05 | H5 | H6 | 118.5° | 120.1° |
| C05 | C08 | H7 | H8 | 117.7° | 120.1° |
| C05 | C08 | C11 | H9 | 51.6° | 55.0° |
| C05 | C01 | H2 | H3 | 120.0° | 120.0° |
| C05 | C01 | H2 | H4 | 120.0° | 120.0° |
| C05 | C01 | H3 | H4 | 120.0° | 120.0° |
| C01 | C05 | H5 | H6 | 118.5° | 120.0° |
| C01 | C05 | C08 | H7 | 55.8° | 60.1° |
| C01 | C05 | C08 | H8 | 62.7° | 60.0° |
| C35 | C36 | C38 | H16 | 180.0° | 179.9° |
| C36 | C35 | C44 | C45 | 178.9° | 179.7° |
| C36 | C35 | C44 | C42 | 2.6° | 0.5° |
| C35 | C36 | C38 | C40 | 2.2° | 0.0° |
| C36 | C35 | C31 | H14 | 157.7° | 145.0° |
| C35 | C36 | C38 | H17 | 177.9° | 180.0° |
| C44 | C35 | C36 | C38 | 2.3° | 0.3° |
| C35 | C44 | C45 | C42 | 178.5° | 179.8° |
| C35 | C44 | C42 | C40 | 2.8° | 0.4° |
| C44 | C35 | C31 | H14 | 24.9° | 35.3° |
| C44 | C35 | C36 | H16 | 177.7° | 179.8° |
| C35 | C44 | C42 | H19 | 177.2° | 179.7° |
| C35 | C44 | C45 | H20 | 89.2° | 90.0° |
| C35 | C44 | C45 | H21 | 150.8° | 150.0° |
| C35 | C44 | C45 | H22 | 30.8° | 30.0° |
| C36 | C38 | C40 | H17 | 180.0° | 180.0° |
| C36 | C38 | C40 | C42 | 2.3° | NaN° |
| C36 | C38 | C40 | H18 | 177.7° | 180.0° |
| C45 | C44 | C42 | C40 | 178.6° | 179.7° |
| C45 | C44 | C42 | H19 | 1.4° | 0.1° |
| C44 | C45 | H20 | H21 | 120.0° | 119.9° |
| C44 | C45 | H20 | H22 | 120.0° | 120.0° |
| C44 | C45 | H21 | H22 | 120.0° | 120.1° |
| C44 | C42 | C40 | C38 | 2.7° | 0.2° |
| C44 | C42 | C40 | H19 | 180.0° | 179.8° |
| C44 | C42 | C40 | H18 | 177.3° | 179.8° |
| C42 | C44 | C45 | H20 | 89.3° | 89.8° |
| C42 | C44 | C45 | H21 | 30.7° | 30.1° |
| C42 | C44 | C45 | H22 | 150.7° | 150.2° |
| C38 | C40 | C42 | H18 | 180.0° | 180.0° |
| C40 | C38 | C36 | H16 | 177.9° | 180.0° |
| C38 | C40 | C42 | H19 | 177.3° | 180.0° |
| C42 | C40 | C38 | H17 | 177.7° | 180.0° |
| H1 | C20 | C18 | H11 | 1.6° | 0.1° |
| H2 | C01 | H3 | H4 | 120.0° | 120.0° |
| H2 | C01 | C05 | H5 | 59.5° | 60.0° |
| H2 | C01 | C05 | H6 | 59.5° | NaN° |
| H3 | C01 | C05 | H5 | 179.5° | 179.9° |
| H3 | C01 | C05 | H6 | 60.5° | 60.1° |
| H4 | C01 | C05 | H5 | 60.5° | 60.0° |
| H4 | C01 | C05 | H6 | 179.5° | 60.0° |
| H5 | C05 | C08 | H7 | 176.3° | 180.0° |
| H5 | C05 | C08 | H8 | 57.7° | 59.9° |
| H6 | C05 | C08 | H7 | 64.7° | 59.9° |
| H6 | C05 | C08 | H8 | 176.8° | 180.0° |
| H7 | C08 | C11 | H9 | 69.1° | 175.0° |
| H8 | C08 | C11 | H9 | 172.3° | 65.0° |
| H9 | C11 | N13 | H10 | 144.6° | 145.0° |
| H9 | C11 | C31 | H14 | 60.2° | 65.0° |
| H14 | C31 | O33 | H15 | 63.7° | 180.0° |
| H16 | C36 | C38 | H17 | 2.1° | 0.1° |
| H17 | C38 | C40 | H18 | 2.3° | 0.0° |
| H18 | C40 | C42 | H19 | 2.7° | 0.0° |
| H20 | C45 | H21 | H22 | 120.0° | 120.0° |
