844
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O02 | sing | 1.43Å | 1.38Å | |
| O02 | C03 | sing | 1.36Å | 1.43Å | |
| C03 | C04 | sing | 1.39Å | 1.45Å | Aromatic |
| C03 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C04 | O05 | sing | 1.36Å | 1.44Å | |
| C04 | C07 | doub | 1.39Å | 1.41Å | Aromatic |
| O05 | C06 | sing | 1.43Å | 1.40Å | |
| C07 | C08 | sing | 1.39Å | 1.46Å | Aromatic |
| C07 | O29 | sing | 1.36Å | 1.43Å | |
| C08 | C09 | doub | 1.39Å | 1.43Å | Aromatic |
| C09 | C10 | sing | 1.39Å | 1.47Å | Aromatic |
| C09 | C11 | sing | 1.48Å | 1.54Å | |
| C11 | C12 | doub | 1.40Å | 1.42Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C17 | sing | 1.48Å | 1.49Å | |
| C14 | N15 | sing | 1.32Å | 1.36Å | Aromatic |
| N15 | C16 | doub | 1.32Å | 1.31Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.47Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.44Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.36Å | Aromatic |
| C20 | N23 | sing | 1.40Å | 1.43Å | |
| C21 | C22 | sing | 1.38Å | 1.49Å | Aromatic |
| N23 | C24 | sing | 1.47Å | 1.43Å | |
| N23 | C28 | sing | 1.47Å | 1.44Å | |
| C24 | C25 | sing | 1.53Å | 1.54Å | |
| C25 | N26 | sing | 1.47Å | 1.44Å | |
| N26 | C27 | sing | 1.47Å | 1.45Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| O29 | C30 | sing | 1.43Å | 1.37Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H063 | sing | 1.09Å | 1.10Å | |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| N26 | H26 | sing | 1.01Å | 1.00Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C30 | H303 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 118.8° | 117.0° |
| O02 | C01 | H011 | 109.5° | 109.5° |
| O02 | C01 | H012 | 109.5° | 109.5° |
| O02 | C01 | H013 | 109.5° | 109.5° |
| O02 | C03 | C04 | 117.7° | 120.0° |
| O02 | C03 | C10 | 121.9° | 120.0° |
| C04 | C03 | C10 | 120.3° | 120.0° |
| C03 | C04 | O05 | 121.3° | 120.0° |
| C03 | C04 | C07 | 119.8° | 120.1° |
| C03 | C10 | C09 | 120.3° | 119.9° |
| C03 | C10 | H10 | 119.8° | 120.1° |
| O05 | C04 | C07 | 119.0° | 119.9° |
| C04 | O05 | C06 | 117.5° | 117.0° |
| C04 | C07 | C08 | 120.8° | 120.0° |
| C04 | C07 | O29 | 116.5° | 120.0° |
| O05 | C06 | H061 | 109.5° | 109.5° |
| O05 | C06 | H062 | 109.5° | 109.5° |
| O05 | C06 | H063 | 109.5° | 109.5° |
| C08 | C07 | O29 | 122.7° | 120.0° |
| C07 | C08 | C09 | 119.5° | 120.0° |
| C07 | C08 | H08 | 120.2° | 120.0° |
| C07 | O29 | C30 | 120.7° | 117.0° |
| C08 | C09 | C10 | 119.3° | 120.0° |
| C08 | C09 | C11 | 120.3° | 120.0° |
| C09 | C08 | H08 | 120.3° | 120.1° |
| C10 | C09 | C11 | 120.4° | 120.0° |
| C09 | C10 | H10 | 119.9° | 120.0° |
| C09 | C11 | C12 | 119.3° | 120.5° |
| C09 | C11 | C16 | 120.1° | 120.5° |
| C12 | C11 | C16 | 120.4° | 119.0° |
| C11 | C12 | C13 | 118.5° | 118.2° |
| C11 | C12 | H12 | 120.7° | 120.9° |
| C11 | C16 | N15 | 119.3° | 120.9° |
| C11 | C16 | H16 | 120.3° | 119.6° |
| C12 | C13 | C14 | 118.4° | 119.1° |
| C12 | C13 | C17 | 122.0° | 120.4° |
| C13 | C12 | H12 | 120.8° | 120.9° |
| C14 | C13 | C17 | 119.5° | 120.5° |
| C13 | C14 | N15 | 121.0° | 120.9° |
| C13 | C14 | H14 | 119.5° | 119.6° |
| C13 | C17 | C18 | 121.9° | 120.0° |
| C13 | C17 | C22 | 120.1° | 120.1° |
| C14 | N15 | C16 | 122.2° | 121.9° |
| N15 | C14 | H14 | 119.5° | 119.5° |
| N15 | C16 | H16 | 120.3° | 119.5° |
| C18 | C17 | C22 | 117.8° | 119.9° |
| C17 | C18 | C19 | 121.0° | 119.9° |
| C17 | C18 | H18 | 119.5° | 120.1° |
| C17 | C22 | C21 | 120.8° | 120.0° |
| C17 | C22 | H22 | 119.6° | 120.0° |
| C18 | C19 | C20 | 120.8° | 120.0° |
| C19 | C18 | H18 | 119.5° | 120.0° |
| C18 | C19 | H19 | 119.6° | 119.9° |
| C19 | C20 | C21 | 117.5° | 120.1° |
| C19 | C20 | N23 | 120.2° | 119.9° |
| C20 | C19 | H19 | 119.6° | 120.0° |
| C21 | C20 | N23 | 122.3° | 119.9° |
| C20 | C21 | C22 | 121.9° | 120.0° |
| C20 | C21 | H21 | 119.0° | 120.0° |
| C20 | N23 | C24 | 124.5° | 111.0° |
| C20 | N23 | C28 | 117.5° | 111.0° |
| C21 | C22 | H22 | 119.6° | 120.0° |
| C22 | C21 | H21 | 119.1° | 120.0° |
| C24 | N23 | C28 | 114.3° | 110.9° |
| N23 | C24 | C25 | 115.7° | 109.3° |
| N23 | C24 | H241 | 107.9° | 109.5° |
| N23 | C24 | H242 | 107.9° | 109.5° |
| N23 | C28 | C27 | 116.4° | 109.3° |
| N23 | C28 | H281 | 107.7° | 109.5° |
| N23 | C28 | H282 | 107.7° | 109.5° |
| C24 | C25 | N26 | 114.2° | 109.3° |
| C25 | C24 | H241 | 107.9° | 109.5° |
| C25 | C24 | H242 | 107.9° | 109.5° |
| C24 | C25 | H251 | 108.3° | 109.5° |
| C24 | C25 | H252 | 108.3° | 109.5° |
| C25 | N26 | C27 | 115.5° | 110.9° |
| N26 | C25 | H251 | 108.3° | 109.5° |
| N26 | C25 | H252 | 108.2° | 109.5° |
| C25 | N26 | H26 | 107.9° | 111.0° |
| N26 | C27 | C28 | 114.4° | 109.4° |
| C27 | N26 | H26 | 107.9° | 111.0° |
| N26 | C27 | H271 | 108.2° | 109.5° |
| N26 | C27 | H272 | 108.2° | 109.5° |
| C27 | C28 | H281 | 107.7° | 109.5° |
| C27 | C28 | H282 | 107.7° | 109.5° |
| C28 | C27 | H271 | 108.3° | 109.5° |
| C28 | C27 | H272 | 108.2° | 109.5° |
| O29 | C30 | H301 | 109.5° | 109.5° |
| O29 | C30 | H302 | 109.5° | 109.4° |
| O29 | C30 | H303 | 109.4° | 109.4° |
| H011 | C01 | H012 | 109.4° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H061 | C06 | H062 | 109.4° | 109.4° |
| H061 | C06 | H063 | 109.5° | 109.5° |
| H062 | C06 | H063 | 109.5° | 109.5° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H281 | C28 | H282 | 109.4° | 109.5° |
| H251 | C25 | H252 | 109.5° | 109.5° |
| H271 | C27 | H272 | 109.5° | 109.5° |
| H301 | C30 | H302 | 109.5° | 109.5° |
| H301 | C30 | H303 | 109.5° | 109.5° |
| H302 | C30 | H303 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | C04 | 170.3° | 180.0° |
| C01 | O02 | C03 | C10 | 9.1° | 0.3° |
| O02 | C01 | H011 | H012 | 120.0° | 120.0° |
| O02 | C01 | H011 | H013 | 120.0° | 119.9° |
| O02 | C01 | H012 | H013 | 120.0° | 120.0° |
| O02 | C03 | C04 | C10 | 179.4° | 179.7° |
| O02 | C03 | C04 | O05 | 0.4° | 0.0° |
| O02 | C03 | C04 | C07 | 180.0° | 180.0° |
| O02 | C03 | C10 | C09 | 179.5° | 179.7° |
| C03 | O02 | C01 | H011 | 180.0° | 180.0° |
| C03 | O02 | C01 | H012 | 60.0° | 60.0° |
| C03 | O02 | C01 | H013 | 60.0° | 60.1° |
| O02 | C03 | C10 | H10 | 0.5° | 0.0° |
| C03 | C04 | O05 | C07 | 179.6° | 180.0° |
| C03 | C04 | O05 | C06 | 68.1° | 90.0° |
| C03 | C04 | C07 | C08 | 0.5° | 0.0° |
| C03 | C04 | C07 | O29 | 179.5° | 180.0° |
| C04 | C03 | C10 | C09 | 1.1° | 0.6° |
| C04 | C03 | C10 | H10 | 178.9° | 179.8° |
| C10 | C03 | C04 | O05 | 179.0° | 179.7° |
| C10 | C03 | C04 | C07 | 0.6° | 0.2° |
| C03 | C10 | C09 | C08 | 0.5° | 0.6° |
| C03 | C10 | C09 | H10 | 180.0° | 179.7° |
| C03 | C10 | C09 | C11 | 177.5° | 179.7° |
| O05 | C04 | C07 | C08 | 179.9° | 180.0° |
| O05 | C04 | C07 | O29 | 0.9° | 0.0° |
| C04 | O05 | C06 | H061 | 180.0° | 60.0° |
| C04 | O05 | C06 | H062 | 60.0° | 180.0° |
| C04 | O05 | C06 | H063 | 60.0° | 60.0° |
| C07 | C04 | O05 | C06 | 111.5° | 90.0° |
| C04 | C07 | C08 | O29 | 179.0° | 180.0° |
| C04 | C07 | C08 | C09 | 1.1° | 0.0° |
| C04 | C07 | O29 | C30 | 146.5° | 180.0° |
| C04 | C07 | C08 | H08 | 178.9° | 179.9° |
| O05 | C06 | H061 | H062 | 120.0° | 120.0° |
| O05 | C06 | H061 | H063 | 120.0° | 120.1° |
| O05 | C06 | H062 | H063 | 120.0° | 120.1° |
| C07 | C08 | C09 | H08 | 180.0° | 179.9° |
| C07 | C08 | C09 | C10 | 0.6° | 0.4° |
| C07 | C08 | C09 | C11 | 178.5° | 180.0° |
| C08 | C07 | O29 | C30 | 32.5° | 0.0° |
| O29 | C07 | C08 | C09 | 180.0° | 179.9° |
| O29 | C07 | C08 | H08 | 0.0° | 0.0° |
| C07 | O29 | C30 | H301 | 180.0° | 180.0° |
| C07 | O29 | C30 | H302 | 60.0° | 60.0° |
| C07 | O29 | C30 | H303 | 60.0° | 60.0° |
| C08 | C09 | C10 | C11 | 178.0° | 179.6° |
| C08 | C09 | C11 | C12 | 53.7° | 180.0° |
| C08 | C09 | C11 | C16 | 130.9° | 0.4° |
| C08 | C09 | C10 | H10 | 179.5° | 179.7° |
| C10 | C09 | C11 | C12 | 124.3° | 0.4° |
| C10 | C09 | C11 | C16 | 51.2° | 180.0° |
| C10 | C09 | C08 | H08 | 179.4° | 179.8° |
| C09 | C11 | C12 | C16 | 175.5° | 179.7° |
| C09 | C11 | C12 | C13 | 178.7° | 179.9° |
| C09 | C11 | C16 | N15 | 178.7° | 179.7° |
| C11 | C09 | C10 | H10 | 2.6° | 0.1° |
| C11 | C09 | C08 | H08 | 1.5° | 0.1° |
| C09 | C11 | C12 | H12 | 1.3° | 0.0° |
| C09 | C11 | C16 | H16 | 1.3° | 0.1° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 1.6° | 0.0° |
| C11 | C12 | C13 | C17 | 176.2° | 179.9° |
| C12 | C11 | C16 | N15 | 3.3° | 0.7° |
| C12 | C11 | C16 | H16 | 176.7° | 179.7° |
| C16 | C11 | C12 | C13 | 3.2° | 0.3° |
| C11 | C16 | N15 | C14 | 1.7° | 0.7° |
| C11 | C16 | N15 | H16 | 180.0° | 179.6° |
| C16 | C11 | C12 | H12 | 176.8° | 179.7° |
| C12 | C13 | C14 | C17 | 177.9° | 179.9° |
| C12 | C13 | C14 | N15 | 0.1° | 0.0° |
| C12 | C13 | C17 | C18 | 170.1° | 180.0° |
| C12 | C13 | C17 | C22 | 13.8° | 0.2° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| C13 | C14 | N15 | H14 | 180.0° | 180.0° |
| C13 | C14 | N15 | C16 | 0.1° | 0.4° |
| C14 | C13 | C17 | C18 | 12.1° | 0.1° |
| C14 | C13 | C17 | C22 | 164.0° | 179.7° |
| C14 | C13 | C12 | H12 | 178.4° | 180.0° |
| C17 | C13 | C14 | N15 | 177.8° | 179.9° |
| C13 | C17 | C18 | C22 | 176.2° | 179.8° |
| C13 | C17 | C18 | C19 | 179.2° | 180.0° |
| C13 | C17 | C22 | C21 | 178.5° | 179.7° |
| C17 | C13 | C12 | H12 | 3.8° | 0.1° |
| C17 | C13 | C14 | H14 | 2.2° | 0.1° |
| C13 | C17 | C18 | H18 | 0.8° | 0.0° |
| C13 | C17 | C22 | H22 | 1.5° | 0.0° |
| C14 | N15 | C16 | H16 | 178.3° | 179.7° |
| C16 | N15 | C14 | H14 | 179.9° | 179.6° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 1.9° | 0.1° |
| C18 | C17 | C22 | C21 | 2.2° | 0.5° |
| C18 | C17 | C22 | H22 | 177.8° | 179.8° |
| C17 | C18 | C19 | H19 | 178.1° | 180.0° |
| C22 | C17 | C18 | C19 | 2.9° | 0.2° |
| C17 | C22 | C21 | C20 | 0.4° | 0.5° |
| C17 | C22 | C21 | H22 | 180.0° | 179.7° |
| C22 | C17 | C18 | H18 | 177.1° | 179.7° |
| C17 | C22 | C21 | H21 | 179.5° | 179.7° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.0° | 0.1° |
| C18 | C19 | C20 | N23 | 178.8° | 179.9° |
| C19 | C20 | C21 | N23 | 178.8° | 180.0° |
| C19 | C20 | C21 | C22 | 0.7° | 0.2° |
| C19 | C20 | N23 | C24 | 24.6° | 180.0° |
| C19 | C20 | N23 | C28 | 178.5° | 56.2° |
| C20 | C19 | C18 | H18 | 178.1° | 180.0° |
| C19 | C20 | C21 | H21 | 179.4° | 180.0° |
| C20 | C21 | C22 | H21 | 180.0° | 179.8° |
| C21 | C20 | N23 | C24 | 154.1° | 0.0° |
| C21 | C20 | N23 | C28 | 2.8° | 123.8° |
| C20 | C21 | C22 | H22 | 179.6° | 179.8° |
| C21 | C20 | C19 | H19 | 180.0° | 180.0° |
| N23 | C20 | C21 | C22 | 179.4° | 179.8° |
| C20 | N23 | C24 | C28 | 157.6° | 123.9° |
| C20 | N23 | C24 | C25 | 144.3° | 176.8° |
| C20 | N23 | C28 | C27 | 167.6° | 176.8° |
| N23 | C20 | C19 | H19 | 1.2° | 0.0° |
| N23 | C20 | C21 | H21 | 0.6° | 0.0° |
| C20 | N23 | C24 | H241 | 94.9° | 56.8° |
| C20 | N23 | C24 | H242 | 23.3° | 63.2° |
| C20 | N23 | C28 | H281 | 71.4° | 63.3° |
| C20 | N23 | C28 | H282 | 46.6° | 56.8° |
| N23 | C24 | C25 | H241 | 120.9° | 119.9° |
| N23 | C24 | C25 | H242 | 120.9° | 120.0° |
| N23 | C24 | C25 | N26 | 49.5° | 58.4° |
| C24 | N23 | C28 | C27 | 33.1° | 59.3° |
| N23 | C24 | H241 | H242 | 117.2° | 120.0° |
| C24 | N23 | C28 | H281 | 87.9° | 60.6° |
| C24 | N23 | C28 | H282 | 154.1° | 179.3° |
| N23 | C24 | C25 | H251 | 170.2° | 61.5° |
| N23 | C24 | C25 | H252 | 71.2° | 178.4° |
| C28 | N23 | C24 | C25 | 13.3° | 59.4° |
| N23 | C28 | C27 | N26 | 47.6° | 58.4° |
| N23 | C28 | C27 | H281 | 121.0° | 119.9° |
| N23 | C28 | C27 | H282 | 121.0° | 120.0° |
| C28 | N23 | C24 | H241 | 107.6° | 179.3° |
| C28 | N23 | C24 | H242 | 134.2° | 60.6° |
| N23 | C28 | H281 | H282 | 116.9° | 120.1° |
| N23 | C28 | C27 | H271 | 73.2° | 61.6° |
| N23 | C28 | C27 | H272 | 168.3° | 178.4° |
| C24 | C25 | N26 | H251 | 120.7° | 120.0° |
| C24 | C25 | N26 | H252 | 120.7° | 119.9° |
| C24 | C25 | N26 | C27 | 34.7° | 59.4° |
| C25 | C24 | H241 | H242 | 117.1° | 120.1° |
| C24 | C25 | H251 | H252 | 117.9° | 120.1° |
| C24 | C25 | N26 | H26 | 86.2° | 176.8° |
| C25 | N26 | C27 | H26 | 120.9° | 123.8° |
| C25 | N26 | C27 | C28 | 10.5° | 59.3° |
| N26 | C25 | C24 | H241 | 71.4° | 178.4° |
| N26 | C25 | C24 | H242 | 170.5° | 61.5° |
| N26 | C25 | H251 | H252 | 117.8° | 120.0° |
| C25 | N26 | C27 | H271 | 110.2° | 60.6° |
| C25 | N26 | C27 | H272 | 131.2° | 179.3° |
| N26 | C27 | C28 | H271 | 120.7° | 120.0° |
| N26 | C27 | C28 | H272 | 120.7° | 120.0° |
| N26 | C27 | C28 | H281 | 73.4° | 61.5° |
| N26 | C27 | C28 | H282 | 168.6° | 178.4° |
| C27 | N26 | C25 | H251 | 155.4° | 60.6° |
| C27 | N26 | C25 | H252 | 86.0° | 179.3° |
| N26 | C27 | H271 | H272 | 117.7° | 120.1° |
| C27 | C28 | H281 | H282 | 116.9° | 120.1° |
| C28 | C27 | N26 | H26 | 131.4° | 176.8° |
| C28 | C27 | H271 | H272 | 117.8° | 120.0° |
| O29 | C30 | H301 | H302 | 120.0° | 120.0° |
| O29 | C30 | H301 | H303 | 120.0° | 120.0° |
| O29 | C30 | H302 | H303 | 120.0° | 119.9° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H061 | C06 | H062 | H063 | 120.0° | 120.0° |
| H18 | C18 | C19 | H19 | 1.9° | 0.0° |
| H22 | C22 | C21 | H21 | 0.5° | 0.0° |
| H241 | C24 | C25 | H251 | 49.3° | 58.4° |
| H241 | C24 | C25 | H252 | 167.9° | 61.7° |
| H242 | C24 | C25 | H251 | 68.8° | 178.5° |
| H242 | C24 | C25 | H252 | 49.8° | 58.4° |
| H281 | C28 | C27 | H271 | 165.8° | 178.5° |
| H281 | C28 | C27 | H272 | 47.2° | 58.4° |
| H282 | C28 | C27 | H271 | 47.9° | 58.4° |
| H282 | C28 | C27 | H272 | 70.7° | 61.6° |
| H251 | C25 | N26 | H26 | 34.5° | 63.2° |
| H252 | C25 | N26 | H26 | 153.1° | 56.8° |
| H26 | N26 | C27 | H271 | 10.7° | 63.2° |
| H26 | N26 | C27 | H272 | 107.9° | 56.8° |
| H301 | C30 | H302 | H303 | 120.0° | 120.1° |
