2SR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C28 | O26 | sing | 1.43Å | 1.43Å | |
| O26 | C22 | sing | 1.36Å | 1.39Å | |
| C22 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| O25 | C27 | sing | 1.43Å | 1.41Å | |
| O25 | C21 | sing | 1.36Å | 1.41Å | |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| O05 | C04 | sing | 1.43Å | 1.48Å | |
| O05 | C06 | sing | 1.43Å | 1.48Å | |
| C24 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| C04 | C03 | sing | 1.53Å | 1.53Å | |
| C19 | C17 | sing | 1.48Å | 1.54Å | |
| C06 | C01 | sing | 1.53Å | 1.52Å | |
| C03 | C02 | sing | 1.53Å | 1.48Å | |
| C01 | C02 | sing | 1.53Å | 1.48Å | |
| O11 | C10 | sing | 1.36Å | 1.54Å | |
| O11 | C07 | sing | 1.43Å | 1.48Å | |
| C17 | C16 | doub | 1.40Å | 1.41Å | Aromatic |
| C17 | C10 | sing | 1.39Å | 1.50Å | Aromatic |
| C02 | C07 | sing | 1.53Å | 1.56Å | |
| C16 | C15 | sing | 1.38Å | 1.43Å | Aromatic |
| C10 | C09 | doub | 1.40Å | 1.35Å | Aromatic |
| C07 | C12 | sing | 1.51Å | 1.50Å | |
| C15 | C18 | sing | 1.51Å | 1.54Å | |
| C15 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C09 | C14 | sing | 1.39Å | 1.49Å | Aromatic |
| C09 | C08 | sing | 1.48Å | 1.45Å | |
| C12 | C08 | doub | 1.34Å | 1.45Å | |
| C08 | O13 | sing | 1.36Å | 1.40Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C02 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| O13 | H12 | sing | 0.97Å | 0.95Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| C24 | H20 | sing | 1.08Å | 1.08Å | |
| C27 | H21 | sing | 1.09Å | 1.10Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H23 | sing | 1.09Å | 1.10Å | |
| C28 | H24 | sing | 1.09Å | 1.10Å | |
| C28 | H25 | sing | 1.09Å | 1.10Å | |
| C28 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C28 | O26 | C22 | 114.3° | 117.0° |
| O26 | C28 | H24 | 109.5° | 109.5° |
| O26 | C28 | H25 | 109.4° | 109.5° |
| O26 | C28 | H26 | 109.5° | 109.6° |
| O26 | C22 | C23 | 118.8° | 119.9° |
| O26 | C22 | C21 | 121.2° | 119.9° |
| C23 | C22 | C21 | 120.0° | 120.1° |
| C22 | C23 | C24 | 120.0° | 120.1° |
| C22 | C23 | H19 | 120.0° | 119.9° |
| C22 | C21 | O25 | 120.7° | 120.0° |
| C22 | C21 | C20 | 120.0° | 120.0° |
| C27 | O25 | C21 | 114.7° | 117.0° |
| O25 | C27 | H21 | 109.5° | 109.4° |
| O25 | C27 | H22 | 109.5° | 109.5° |
| O25 | C27 | H23 | 109.5° | 109.4° |
| O25 | C21 | C20 | 119.3° | 120.0° |
| C23 | C24 | C19 | 120.5° | 120.0° |
| C24 | C23 | H19 | 120.0° | 119.9° |
| C23 | C24 | H20 | 119.8° | 120.0° |
| C21 | C20 | C19 | 119.8° | 119.8° |
| C21 | C20 | H18 | 120.1° | 120.1° |
| C04 | O05 | C06 | 112.6° | 114.1° |
| O05 | C04 | C03 | 113.6° | 109.4° |
| O05 | C04 | H6 | 108.4° | 109.5° |
| O05 | C04 | H7 | 108.5° | 109.5° |
| O05 | C06 | C01 | 112.4° | 109.4° |
| O05 | C06 | H8 | 108.7° | 109.5° |
| O05 | C06 | H9 | 108.7° | 109.5° |
| C24 | C19 | C20 | 119.7° | 119.9° |
| C24 | C19 | C17 | 119.2° | 120.0° |
| C19 | C24 | H20 | 119.7° | 120.0° |
| C20 | C19 | C17 | 121.1° | 120.0° |
| C19 | C20 | H18 | 120.1° | 120.1° |
| C04 | C03 | C02 | 112.9° | 109.2° |
| C04 | C03 | H4 | 108.6° | 109.5° |
| C04 | C03 | H5 | 108.6° | 109.6° |
| C03 | C04 | H6 | 108.4° | 109.4° |
| C03 | C04 | H7 | 108.5° | 109.5° |
| C19 | C17 | C16 | 117.8° | 120.2° |
| C19 | C17 | C10 | 122.5° | 120.2° |
| C06 | C01 | C02 | 112.4° | 109.2° |
| C06 | C01 | H1 | 108.7° | 109.5° |
| C06 | C01 | H2 | 108.8° | 109.5° |
| C01 | C06 | H8 | 108.7° | 109.5° |
| C01 | C06 | H9 | 108.7° | 109.5° |
| C03 | C02 | C01 | 111.8° | 109.0° |
| C03 | C02 | C07 | 109.5° | 109.5° |
| C03 | C02 | H3 | 109.9° | 109.6° |
| C02 | C03 | H4 | 108.6° | 109.5° |
| C02 | C03 | H5 | 108.6° | 109.5° |
| C01 | C02 | C07 | 106.8° | 109.6° |
| C02 | C01 | H1 | 108.7° | 109.5° |
| C02 | C01 | H2 | 108.8° | 109.6° |
| C01 | C02 | H3 | 109.9° | 109.5° |
| C10 | O11 | C07 | 114.6° | 117.2° |
| O11 | C10 | C17 | 118.4° | 121.4° |
| O11 | C10 | C09 | 121.7° | 118.9° |
| O11 | C07 | C02 | 109.9° | 109.3° |
| O11 | C07 | C12 | 113.8° | 110.5° |
| O11 | C07 | H10 | 107.0° | 109.2° |
| C16 | C17 | C10 | 119.8° | 119.5° |
| C17 | C16 | C15 | 120.5° | 120.4° |
| C17 | C16 | H14 | 119.7° | 119.7° |
| C17 | C10 | C09 | 119.9° | 119.6° |
| C02 | C07 | C12 | 112.8° | 109.2° |
| C07 | C02 | H3 | 108.8° | 109.5° |
| C02 | C07 | H10 | 106.1° | 109.3° |
| C16 | C15 | C18 | 118.3° | 119.8° |
| C16 | C15 | C14 | 120.0° | 120.4° |
| C15 | C16 | H14 | 119.8° | 119.9° |
| C10 | C09 | C14 | 120.0° | 120.2° |
| C10 | C09 | C08 | 120.0° | 118.4° |
| C07 | C12 | C08 | 120.0° | 119.9° |
| C12 | C07 | H10 | 106.8° | 109.2° |
| C07 | C12 | H11 | 120.0° | 120.1° |
| C18 | C15 | C14 | 121.7° | 119.8° |
| C15 | C18 | H15 | 109.5° | 109.5° |
| C15 | C18 | H16 | 109.5° | 109.5° |
| C15 | C18 | H17 | 109.4° | 109.5° |
| C15 | C14 | C09 | 119.9° | 119.9° |
| C15 | C14 | H13 | 120.1° | 120.0° |
| C14 | C09 | C08 | 120.0° | 121.5° |
| C09 | C14 | H13 | 120.0° | 120.1° |
| C09 | C08 | C12 | 119.8° | 118.0° |
| C09 | C08 | O13 | 120.0° | 121.0° |
| C12 | C08 | O13 | 120.2° | 121.0° |
| C08 | C12 | H11 | 120.0° | 120.0° |
| C08 | O13 | H12 | 109.5° | 114.0° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H4 | C03 | H5 | 109.5° | 109.5° |
| H6 | C04 | H7 | 109.5° | 109.5° |
| H8 | C06 | H9 | 109.5° | 109.5° |
| H15 | C18 | H16 | 109.5° | 109.5° |
| H15 | C18 | H17 | 109.5° | 109.5° |
| H16 | C18 | H17 | 109.5° | 109.5° |
| H21 | C27 | H22 | 109.5° | 109.5° |
| H21 | C27 | H23 | 109.4° | 109.5° |
| H22 | C27 | H23 | 109.5° | 109.5° |
| H24 | C28 | H25 | 109.5° | 109.4° |
| H24 | C28 | H26 | 109.5° | 109.5° |
| H25 | C28 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C28 | O26 | C22 | C23 | 42.6° | 0.1° |
| C28 | O26 | C22 | C21 | 137.4° | 179.7° |
| O26 | C28 | H24 | H25 | 120.0° | 119.9° |
| O26 | C28 | H24 | H26 | 120.0° | 120.1° |
| O26 | C28 | H25 | H26 | 120.0° | 120.1° |
| O26 | C22 | C23 | C21 | 180.0° | 179.7° |
| O26 | C22 | C21 | O25 | 0.1° | 0.2° |
| O26 | C22 | C23 | C24 | 179.9° | 180.0° |
| O26 | C22 | C21 | C20 | 179.9° | 179.8° |
| O26 | C22 | C23 | H19 | 0.1° | 0.3° |
| C22 | O26 | C28 | H24 | 180.0° | 180.0° |
| C22 | O26 | C28 | H25 | 60.0° | 60.1° |
| C22 | O26 | C28 | H26 | 60.0° | 59.9° |
| C23 | C22 | C21 | O25 | 180.0° | 180.0° |
| C22 | C23 | C24 | H19 | 180.0° | 179.7° |
| C23 | C22 | C21 | C20 | 0.1° | 0.0° |
| C22 | C23 | C24 | C19 | 0.6° | 0.5° |
| C22 | C23 | C24 | H20 | 179.4° | 180.0° |
| C22 | C21 | O25 | C27 | 141.7° | 180.0° |
| C22 | C21 | O25 | C20 | 179.9° | 180.0° |
| C21 | C22 | C23 | C24 | 0.1° | 0.3° |
| C22 | C21 | C20 | C19 | 0.6° | 0.0° |
| C22 | C21 | C20 | H18 | 179.4° | 180.0° |
| C21 | C22 | C23 | H19 | 179.9° | 180.0° |
| C27 | O25 | C21 | C20 | 38.4° | 0.0° |
| O25 | C27 | H21 | H22 | 120.0° | 120.0° |
| O25 | C27 | H21 | H23 | 120.0° | 119.9° |
| O25 | C27 | H22 | H23 | 120.0° | 120.0° |
| O25 | C21 | C20 | C19 | 179.5° | 180.0° |
| O25 | C21 | C20 | H18 | 0.5° | 0.1° |
| C21 | O25 | C27 | H21 | 180.0° | 60.0° |
| C21 | O25 | C27 | H22 | 60.0° | 60.0° |
| C21 | O25 | C27 | H23 | 60.0° | 180.0° |
| C23 | C24 | C19 | H20 | 180.0° | 179.5° |
| C23 | C24 | C19 | C20 | 1.1° | 0.6° |
| C23 | C24 | C19 | C17 | 179.2° | 179.7° |
| C21 | C20 | C19 | C24 | 1.1° | 0.3° |
| C21 | C20 | C19 | H18 | 180.0° | 179.9° |
| C21 | C20 | C19 | C17 | 179.2° | 180.0° |
| O05 | C04 | C03 | H6 | 120.6° | 120.0° |
| O05 | C04 | C03 | H7 | 120.6° | 120.0° |
| C04 | O05 | C06 | C01 | 51.1° | 61.2° |
| O05 | C04 | C03 | C02 | 49.6° | 57.6° |
| O05 | C04 | C03 | H4 | 70.9° | 177.5° |
| O05 | C04 | C03 | H5 | 170.1° | 62.4° |
| O05 | C04 | H6 | H7 | 118.1° | 120.1° |
| C04 | O05 | C06 | H8 | 69.3° | 178.8° |
| C04 | O05 | C06 | H9 | 171.6° | 58.8° |
| C06 | O05 | C04 | C03 | 49.4° | 61.2° |
| O05 | C06 | C01 | H8 | 120.4° | 119.9° |
| O05 | C06 | C01 | H9 | 120.5° | 120.0° |
| O05 | C06 | C01 | C02 | 53.4° | 57.6° |
| O05 | C06 | C01 | H1 | 173.8° | 62.3° |
| O05 | C06 | C01 | H2 | 67.1° | 177.6° |
| C06 | O05 | C04 | H6 | 170.0° | 58.7° |
| C06 | O05 | C04 | H7 | 71.3° | 178.8° |
| O05 | C06 | H8 | H9 | 118.6° | 120.1° |
| C24 | C19 | C20 | C17 | 178.1° | 179.7° |
| C24 | C19 | C17 | C16 | 46.5° | 129.7° |
| C24 | C19 | C17 | C10 | 133.8° | 50.3° |
| C24 | C19 | C20 | H18 | 178.9° | 179.8° |
| C19 | C24 | C23 | H19 | 179.4° | 179.8° |
| C20 | C19 | C17 | C16 | 131.6° | 50.0° |
| C20 | C19 | C17 | C10 | 48.1° | 130.0° |
| C20 | C19 | C24 | H20 | 178.9° | 180.0° |
| C04 | C03 | C02 | H4 | 120.5° | 119.9° |
| C04 | C03 | C02 | H5 | 120.5° | 120.0° |
| C04 | C03 | C02 | C01 | 51.1° | 57.0° |
| C04 | C03 | C02 | C07 | 169.3° | 176.9° |
| C04 | C03 | C02 | H3 | 71.2° | 62.9° |
| C04 | C03 | H4 | H5 | 118.4° | 120.2° |
| C03 | C04 | H6 | H7 | 118.1° | 120.0° |
| C19 | C17 | C10 | O11 | 0.6° | 0.0° |
| C19 | C17 | C16 | C10 | 179.7° | 180.0° |
| C19 | C17 | C16 | C15 | 179.9° | 180.0° |
| C19 | C17 | C10 | C09 | 179.6° | 179.9° |
| C19 | C17 | C16 | H14 | 0.1° | 0.0° |
| C17 | C19 | C20 | H18 | 0.8° | 0.1° |
| C17 | C19 | C24 | H20 | 0.8° | 0.3° |
| C06 | C01 | C02 | C03 | 53.2° | 57.0° |
| C06 | C01 | C02 | H1 | 120.4° | 119.9° |
| C06 | C01 | C02 | H2 | 120.5° | 119.9° |
| C06 | C01 | C02 | C07 | 172.9° | 176.9° |
| C06 | C01 | H1 | H2 | 118.7° | 120.1° |
| C06 | C01 | C02 | H3 | 69.2° | 63.0° |
| C01 | C06 | H8 | H9 | 118.7° | 120.0° |
| C03 | C02 | C01 | C07 | 119.8° | 119.9° |
| C03 | C02 | C01 | H3 | 122.4° | 120.0° |
| C03 | C02 | C07 | O11 | 17.7° | 55.1° |
| C03 | C02 | C07 | H3 | 120.2° | 120.2° |
| C03 | C02 | C07 | C12 | 110.4° | 176.2° |
| C03 | C02 | C01 | H1 | 173.6° | 62.9° |
| C03 | C02 | C01 | H2 | 67.3° | 176.9° |
| C02 | C03 | H4 | H5 | 118.5° | 120.1° |
| C02 | C03 | C04 | H6 | 170.2° | 62.4° |
| C02 | C03 | C04 | H7 | 71.0° | 177.6° |
| C03 | C02 | C07 | H10 | 133.0° | 64.4° |
| C01 | C02 | C07 | O11 | 103.5° | 174.7° |
| C01 | C02 | C07 | H3 | 118.6° | 120.2° |
| C01 | C02 | C07 | C12 | 128.4° | 64.2° |
| C02 | C01 | H1 | H2 | 118.7° | 120.2° |
| C01 | C02 | C03 | H4 | 69.4° | 176.9° |
| C01 | C02 | C03 | H5 | 171.6° | 63.0° |
| C02 | C01 | C06 | H8 | 67.0° | 177.6° |
| C02 | C01 | C06 | H9 | 173.8° | 62.4° |
| C01 | C02 | C07 | H10 | 11.8° | 55.2° |
| O11 | C10 | C17 | C16 | 179.7° | 180.0° |
| O11 | C10 | C17 | C09 | 179.8° | 179.9° |
| C10 | O11 | C07 | C02 | 164.2° | 72.1° |
| C10 | O11 | C07 | C12 | 36.6° | 48.2° |
| O11 | C10 | C09 | C14 | 179.5° | 180.0° |
| O11 | C10 | C09 | C08 | 0.2° | 0.0° |
| C10 | O11 | C07 | H10 | 81.1° | 168.4° |
| C07 | O11 | C10 | C17 | 155.2° | 146.1° |
| O11 | C07 | C02 | C12 | 128.1° | 121.1° |
| O11 | C07 | C02 | H10 | 115.3° | 119.5° |
| C07 | O11 | C10 | C09 | 25.0° | 33.8° |
| O11 | C07 | C12 | H10 | 117.8° | 120.2° |
| O11 | C07 | C12 | C08 | 26.7° | 31.2° |
| O11 | C07 | C02 | H3 | 137.9° | 65.1° |
| O11 | C07 | C12 | H11 | 153.3° | 148.7° |
| C17 | C16 | C15 | H14 | 180.0° | 180.0° |
| C16 | C17 | C10 | C09 | 0.1° | 0.1° |
| C17 | C16 | C15 | C18 | 179.7° | 180.0° |
| C17 | C16 | C15 | C14 | 0.2° | 0.0° |
| C10 | C17 | C16 | C15 | 0.2° | 0.0° |
| C17 | C10 | C09 | C14 | 0.3° | 0.1° |
| C17 | C10 | C09 | C08 | 179.6° | 180.0° |
| C10 | C17 | C16 | H14 | 179.8° | 180.0° |
| C02 | C07 | C12 | H10 | 116.1° | 119.5° |
| C02 | C07 | C12 | C08 | 152.7° | 89.1° |
| C07 | C02 | C01 | H1 | 66.7° | 56.9° |
| C07 | C02 | C01 | H2 | 52.5° | 63.2° |
| C07 | C02 | C03 | H4 | 48.8° | 63.2° |
| C07 | C02 | C03 | H5 | 70.2° | 56.9° |
| C02 | C07 | C12 | H11 | 27.3° | 90.9° |
| C16 | C15 | C18 | C14 | 179.9° | 180.0° |
| C16 | C15 | C14 | C09 | 0.0° | 0.0° |
| C16 | C15 | C14 | H13 | 180.0° | 179.9° |
| C16 | C15 | C18 | H15 | 90.0° | 90.0° |
| C16 | C15 | C18 | H16 | 150.0° | 30.0° |
| C16 | C15 | C18 | H17 | 30.0° | 150.0° |
| C10 | C09 | C14 | C15 | 0.3° | 0.0° |
| C10 | C09 | C14 | C08 | 179.3° | 180.0° |
| C10 | C09 | C08 | C12 | 12.0° | 16.5° |
| C10 | C09 | C08 | O13 | 167.0° | 163.6° |
| C10 | C09 | C14 | H13 | 179.7° | 180.0° |
| C07 | C12 | C08 | C09 | 2.1° | 0.5° |
| C07 | C12 | C08 | H11 | 180.0° | 179.9° |
| C07 | C12 | C08 | O13 | 179.0° | 179.4° |
| C12 | C07 | C02 | H3 | 9.8° | 56.0° |
| C18 | C15 | C14 | C09 | 179.9° | 180.0° |
| C18 | C15 | C14 | H13 | 0.1° | 0.0° |
| C18 | C15 | C16 | H14 | 0.3° | 0.0° |
| C15 | C18 | H15 | H16 | 120.0° | 120.0° |
| C15 | C18 | H15 | H17 | 120.0° | 120.0° |
| C15 | C18 | H16 | H17 | 120.0° | 120.0° |
| C15 | C14 | C09 | H13 | 180.0° | 180.0° |
| C15 | C14 | C09 | C08 | 179.5° | 180.0° |
| C14 | C15 | C16 | H14 | 179.8° | 180.0° |
| C14 | C15 | C18 | H15 | 90.0° | 90.0° |
| C14 | C15 | C18 | H16 | 30.0° | 150.0° |
| C14 | C15 | C18 | H17 | 150.0° | 30.0° |
| C14 | C09 | C08 | C12 | 168.7° | 163.5° |
| C14 | C09 | C08 | O13 | 12.3° | 16.4° |
| C09 | C08 | C12 | O13 | 179.0° | 179.9° |
| C09 | C08 | C12 | H11 | 178.0° | 179.4° |
| C09 | C08 | O13 | H12 | 180.0° | 180.0° |
| C08 | C09 | C14 | H13 | 0.5° | 0.0° |
| C08 | C12 | C07 | H10 | 91.1° | 151.4° |
| C12 | C08 | O13 | H12 | 1.1° | 0.0° |
| O13 | C08 | C12 | H11 | 1.0° | 0.6° |
| H1 | C01 | C02 | H3 | 51.2° | 177.1° |
| H1 | C01 | C06 | H8 | 53.4° | 57.6° |
| H1 | C01 | C06 | H9 | 65.7° | 177.7° |
| H2 | C01 | C02 | H3 | 170.3° | 57.0° |
| H2 | C01 | C06 | H8 | 172.5° | 62.5° |
| H2 | C01 | C06 | H9 | 53.4° | 57.6° |
| H3 | C02 | C03 | H4 | 168.3° | 57.0° |
| H3 | C02 | C03 | H5 | 49.2° | 177.1° |
| H3 | C02 | C07 | H10 | 106.8° | 175.4° |
| H4 | C03 | C04 | H6 | 49.7° | 57.5° |
| H4 | C03 | C04 | H7 | 168.5° | 62.5° |
| H5 | C03 | C04 | H6 | 69.3° | 177.7° |
| H5 | C03 | C04 | H7 | 49.5° | 57.7° |
| H10 | C07 | C12 | H11 | 88.9° | 28.5° |
| H15 | C18 | H16 | H17 | 120.0° | 120.0° |
| H19 | C23 | C24 | H20 | 0.5° | 0.3° |
| H21 | C27 | H22 | H23 | 120.0° | 120.0° |
| H24 | C28 | H25 | H26 | 120.0° | 119.9° |
