8BY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O24 | C23 | doub | 1.22Å | 1.24Å | |
| N25 | C23 | sing | 1.35Å | 1.33Å | |
| C23 | C22 | sing | 1.48Å | 1.50Å | |
| C22 | C21 | doub | 1.39Å | 1.37Å | Aromatic |
| C22 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C21 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| O4 | C5 | sing | 1.36Å | 1.37Å | |
| O4 | C2 | sing | 1.43Å | 1.45Å | |
| C5 | C6 | doub | 1.37Å | 1.36Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.42Å | Aromatic |
| C8 | C7 | doub | 1.42Å | 1.43Å | Aromatic |
| C9 | C10 | doub | 1.36Å | 1.36Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.49Å | |
| C6 | C7 | sing | 1.40Å | 1.43Å | Aromatic |
| C7 | C12 | sing | 1.42Å | 1.43Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.48Å | 1.49Å | |
| C13 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.37Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.37Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C19 | sing | 1.43Å | 1.44Å | |
| C19 | N20 | trip | 1.14Å | 1.14Å | |
| C6 | HC6 | sing | 1.08Å | 1.08Å | |
| C9 | HC9 | sing | 1.08Å | 1.08Å | |
| C21 | HC21 | sing | 1.08Å | 1.08Å | |
| C18 | HC18 | sing | 1.08Å | 1.08Å | |
| C1 | HC1B | sing | 1.09Å | 1.10Å | |
| C1 | HC1A | sing | 1.09Å | 1.10Å | |
| C1 | HC1C | sing | 1.09Å | 1.10Å | |
| C2 | HC2 | sing | 1.09Å | 1.10Å | |
| C3 | HC3C | sing | 1.09Å | 1.10Å | |
| C3 | HC3B | sing | 1.09Å | 1.10Å | |
| C3 | HC3A | sing | 1.09Å | 1.10Å | |
| C10 | HC10 | sing | 1.08Å | 1.08Å | |
| C11 | HC11 | sing | 1.08Å | 1.08Å | |
| C14 | HC14 | sing | 1.08Å | 1.08Å | |
| C15 | HC15 | sing | 1.08Å | 1.08Å | |
| C17 | HC17 | sing | 1.08Å | 1.08Å | |
| N25 | H25B | sing | 0.97Å | 1.00Å | |
| N25 | H25A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O24 | C23 | N25 | 121.7° | 120.0° |
| O24 | C23 | C22 | 119.5° | 120.0° |
| N25 | C23 | C22 | 118.7° | 120.0° |
| C23 | N25 | H25B | 120.0° | 120.0° |
| C23 | N25 | H25A | 120.0° | 120.0° |
| C23 | C22 | C21 | 114.8° | 119.8° |
| C23 | C22 | C5 | 125.8° | 119.8° |
| C21 | C22 | C5 | 119.4° | 120.4° |
| C22 | C21 | C8 | 121.7° | 119.5° |
| C22 | C21 | HC21 | 119.1° | 120.2° |
| C22 | C5 | O4 | 115.3° | 119.7° |
| C22 | C5 | C6 | 121.0° | 120.6° |
| C21 | C8 | C9 | 121.7° | 120.9° |
| C21 | C8 | C7 | 118.9° | 119.6° |
| C8 | C21 | HC21 | 119.2° | 120.3° |
| C5 | O4 | C2 | 123.7° | 117.0° |
| O4 | C5 | C6 | 123.6° | 119.7° |
| O4 | C2 | C1 | 103.6° | 109.5° |
| O4 | C2 | C3 | 108.5° | 109.5° |
| O4 | C2 | HC2 | 111.1° | 109.5° |
| C5 | C6 | C7 | 120.9° | 120.0° |
| C5 | C6 | HC6 | 119.5° | 120.0° |
| C9 | C8 | C7 | 119.3° | 119.5° |
| C8 | C9 | C10 | 120.6° | 120.1° |
| C8 | C9 | HC9 | 119.7° | 119.9° |
| C8 | C7 | C6 | 118.1° | 119.8° |
| C8 | C7 | C12 | 118.4° | 119.2° |
| C9 | C10 | C11 | 120.5° | 121.2° |
| C10 | C9 | HC9 | 119.7° | 120.0° |
| C9 | C10 | HC10 | 119.8° | 119.4° |
| C1 | C2 | C3 | 112.8° | 109.4° |
| C2 | C1 | HC1B | 109.5° | 109.5° |
| C2 | C1 | HC1A | 109.5° | 109.4° |
| C2 | C1 | HC1C | 109.5° | 109.5° |
| C1 | C2 | HC2 | 110.3° | 109.5° |
| C3 | C2 | HC2 | 110.5° | 109.5° |
| C2 | C3 | HC3C | 109.5° | 109.5° |
| C2 | C3 | HC3B | 109.5° | 109.5° |
| C2 | C3 | HC3A | 109.4° | 109.5° |
| C6 | C7 | C12 | 123.5° | 121.0° |
| C7 | C6 | HC6 | 119.5° | 120.0° |
| C7 | C12 | C11 | 119.2° | 119.4° |
| C7 | C12 | C13 | 122.7° | 120.3° |
| C10 | C11 | C12 | 121.8° | 120.7° |
| C11 | C10 | HC10 | 119.7° | 119.4° |
| C10 | C11 | HC11 | 119.1° | 119.7° |
| C11 | C12 | C13 | 117.5° | 120.3° |
| C12 | C11 | HC11 | 119.1° | 119.7° |
| C12 | C13 | C14 | 121.0° | 120.0° |
| C12 | C13 | C18 | 120.6° | 120.0° |
| C14 | C13 | C18 | 117.8° | 120.1° |
| C13 | C14 | C15 | 121.3° | 120.0° |
| C13 | C14 | HC14 | 119.3° | 120.0° |
| C13 | C18 | C17 | 121.2° | 120.0° |
| C13 | C18 | HC18 | 119.4° | 120.0° |
| C14 | C15 | C16 | 119.9° | 120.0° |
| C15 | C14 | HC14 | 119.4° | 120.0° |
| C14 | C15 | HC15 | 120.1° | 120.0° |
| C18 | C17 | C16 | 120.3° | 120.0° |
| C17 | C18 | HC18 | 119.4° | 120.0° |
| C18 | C17 | HC17 | 119.8° | 120.0° |
| C15 | C16 | C17 | 119.4° | 120.0° |
| C15 | C16 | C19 | 120.6° | 120.0° |
| C16 | C15 | HC15 | 120.1° | 120.0° |
| C17 | C16 | C19 | 120.0° | 120.0° |
| C16 | C17 | HC17 | 119.9° | 120.0° |
| C16 | C19 | N20 | 178.1° | 179.9° |
| HC1B | C1 | HC1A | 109.5° | 109.5° |
| HC1B | C1 | HC1C | 109.5° | 109.5° |
| HC1A | C1 | HC1C | 109.5° | 109.4° |
| HC3C | C3 | HC3B | 109.5° | 109.5° |
| HC3C | C3 | HC3A | 109.5° | 109.5° |
| HC3B | C3 | HC3A | 109.5° | 109.4° |
| H25B | N25 | H25A | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O24 | C23 | N25 | C22 | 176.0° | 180.0° |
| O24 | C23 | C22 | C21 | 8.6° | 179.9° |
| O24 | C23 | C22 | C5 | 170.8° | 0.3° |
| O24 | C23 | N25 | H25B | 0.0° | 180.0° |
| O24 | C23 | N25 | H25A | 180.0° | 0.0° |
| N25 | C23 | C22 | C21 | 175.3° | 0.0° |
| N25 | C23 | C22 | C5 | 5.3° | 179.7° |
| C23 | N25 | H25B | H25A | 180.0° | 180.0° |
| C23 | C22 | C21 | C5 | 179.5° | 179.6° |
| C23 | C22 | C21 | C8 | 178.1° | 180.0° |
| C23 | C22 | C5 | O4 | 3.9° | 0.1° |
| C23 | C22 | C5 | C6 | 177.8° | 179.9° |
| C23 | C22 | C21 | HC21 | 1.9° | 0.0° |
| C22 | C23 | N25 | H25B | 176.0° | 0.0° |
| C22 | C23 | N25 | H25A | 4.0° | 180.0° |
| C22 | C21 | C8 | HC21 | 180.0° | 180.0° |
| C21 | C22 | C5 | O4 | 176.7° | 179.7° |
| C21 | C22 | C5 | C6 | 1.6° | 0.3° |
| C22 | C21 | C8 | C9 | 177.5° | 180.0° |
| C22 | C21 | C8 | C7 | 1.2° | 0.1° |
| C5 | C22 | C21 | C8 | 1.4° | 0.4° |
| C22 | C5 | O4 | C6 | 178.3° | 180.0° |
| C22 | C5 | O4 | C2 | 175.8° | 174.4° |
| C22 | C5 | C6 | C7 | 1.8° | 0.0° |
| C22 | C5 | C6 | HC6 | 178.2° | 179.9° |
| C5 | C22 | C21 | HC21 | 178.6° | 179.7° |
| C21 | C8 | C9 | C7 | 178.7° | 179.9° |
| C21 | C8 | C9 | C10 | 177.7° | 179.9° |
| C21 | C8 | C7 | C6 | 1.3° | 0.2° |
| C21 | C8 | C7 | C12 | 179.5° | 180.0° |
| C21 | C8 | C9 | HC9 | 2.3° | 0.2° |
| C5 | O4 | C2 | C1 | 154.9° | 85.2° |
| C5 | O4 | C2 | C3 | 85.1° | 154.8° |
| O4 | C5 | C6 | C7 | 176.4° | 180.0° |
| O4 | C5 | C6 | HC6 | 3.6° | 0.0° |
| C5 | O4 | C2 | HC2 | 36.5° | 34.9° |
| C2 | O4 | C5 | C6 | 2.5° | 5.6° |
| O4 | C2 | C1 | C3 | 117.0° | 120.0° |
| O4 | C2 | C1 | HC2 | 118.9° | 120.1° |
| O4 | C2 | C3 | HC2 | 121.9° | 120.0° |
| O4 | C2 | C1 | HC1B | 180.0° | 180.0° |
| O4 | C2 | C1 | HC1A | 60.0° | 60.0° |
| O4 | C2 | C1 | HC1C | 60.0° | 59.9° |
| O4 | C2 | C3 | HC3C | 180.0° | 60.0° |
| O4 | C2 | C3 | HC3B | 60.0° | 60.0° |
| O4 | C2 | C3 | HC3A | 60.0° | 179.9° |
| C5 | C6 | C7 | C8 | 1.6° | 0.3° |
| C5 | C6 | C7 | HC6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C12 | 179.3° | 180.0° |
| C8 | C9 | C10 | HC9 | 180.0° | 179.7° |
| C9 | C8 | C7 | C6 | 177.4° | 179.7° |
| C9 | C8 | C7 | C12 | 1.7° | 0.0° |
| C8 | C9 | C10 | C11 | 1.4° | 0.3° |
| C9 | C8 | C21 | HC21 | 2.5° | 0.0° |
| C8 | C9 | C10 | HC10 | 178.6° | 179.7° |
| C7 | C8 | C9 | C10 | 1.0° | 0.0° |
| C8 | C7 | C6 | C12 | 179.1° | 179.8° |
| C8 | C7 | C12 | C11 | 4.2° | 0.2° |
| C8 | C7 | C12 | C13 | 166.1° | 179.8° |
| C8 | C7 | C6 | HC6 | 178.4° | 179.8° |
| C7 | C8 | C9 | HC9 | 178.9° | 179.7° |
| C7 | C8 | C21 | HC21 | 178.8° | 179.9° |
| C9 | C10 | C11 | HC10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 1.2° | 0.5° |
| C9 | C10 | C11 | HC11 | 178.8° | 179.9° |
| C1 | C2 | C3 | HC2 | 123.9° | 120.0° |
| C2 | C1 | HC1B | HC1A | 120.0° | 120.0° |
| C2 | C1 | HC1B | HC1C | 120.0° | 120.1° |
| C2 | C1 | HC1A | HC1C | 120.0° | 119.9° |
| C1 | C2 | C3 | HC3C | 65.9° | 60.0° |
| C1 | C2 | C3 | HC3B | 54.1° | 180.0° |
| C1 | C2 | C3 | HC3A | 174.1° | 60.0° |
| C3 | C2 | C1 | HC1B | 63.0° | 60.0° |
| C3 | C2 | C1 | HC1A | 177.0° | 180.0° |
| C3 | C2 | C1 | HC1C | 57.0° | 60.1° |
| C2 | C3 | HC3C | HC3B | 120.0° | 120.0° |
| C2 | C3 | HC3C | HC3A | 120.0° | 120.0° |
| C2 | C3 | HC3B | HC3A | 120.0° | 119.9° |
| C6 | C7 | C12 | C11 | 174.9° | 180.0° |
| C6 | C7 | C12 | C13 | 14.8° | 0.0° |
| C7 | C12 | C11 | C10 | 4.0° | 0.5° |
| C7 | C12 | C11 | C13 | 170.8° | 180.0° |
| C7 | C12 | C13 | C14 | 62.2° | 130.0° |
| C7 | C12 | C13 | C18 | 126.3° | 50.3° |
| C12 | C7 | C6 | HC6 | 0.7° | 0.0° |
| C7 | C12 | C11 | HC11 | 176.0° | 180.0° |
| C10 | C11 | C12 | HC11 | 180.0° | 179.5° |
| C10 | C11 | C12 | C13 | 166.8° | 179.5° |
| C11 | C10 | C9 | HC9 | 178.6° | 180.0° |
| C11 | C12 | C13 | C14 | 108.3° | 49.9° |
| C11 | C12 | C13 | C18 | 63.2° | 129.7° |
| C12 | C11 | C10 | HC10 | 178.8° | 179.5° |
| C12 | C13 | C14 | C18 | 171.7° | 179.6° |
| C12 | C13 | C14 | C15 | 168.9° | 179.7° |
| C12 | C13 | C18 | C17 | 168.6° | 179.7° |
| C12 | C13 | C18 | HC18 | 11.4° | 0.4° |
| C13 | C12 | C11 | HC11 | 13.2° | 0.0° |
| C12 | C13 | C14 | HC14 | 11.1° | 0.3° |
| C13 | C14 | C15 | HC14 | 180.0° | 180.0° |
| C14 | C13 | C18 | C17 | 3.2° | 0.1° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C14 | C13 | C18 | HC18 | 176.8° | 180.0° |
| C13 | C14 | C15 | HC15 | 179.9° | 180.0° |
| C18 | C13 | C14 | C15 | 2.9° | 0.1° |
| C13 | C18 | C17 | HC18 | 180.0° | 179.9° |
| C13 | C18 | C17 | C16 | 0.8° | 0.0° |
| C18 | C13 | C14 | HC14 | 177.1° | 179.9° |
| C13 | C18 | C17 | HC17 | 179.2° | 179.9° |
| C14 | C15 | C16 | HC15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 2.3° | 0.0° |
| C14 | C15 | C16 | C19 | 178.5° | 179.9° |
| C18 | C17 | C16 | C15 | 2.0° | 0.0° |
| C18 | C17 | C16 | HC17 | 180.0° | 179.9° |
| C18 | C17 | C16 | C19 | 178.9° | 180.0° |
| C15 | C16 | C17 | C19 | 179.1° | 180.0° |
| C15 | C16 | C19 | N20 | 168.5° | 67.4° |
| C16 | C15 | C14 | HC14 | 179.9° | 180.0° |
| C15 | C16 | C17 | HC17 | 178.0° | 179.9° |
| C17 | C16 | C19 | N20 | 10.6° | 112.6° |
| C16 | C17 | C18 | HC18 | 179.2° | 179.9° |
| C17 | C16 | C15 | HC15 | 177.7° | 180.0° |
| C19 | C16 | C15 | HC15 | 1.5° | 0.0° |
| C19 | C16 | C17 | HC17 | 1.1° | 0.1° |
| HC9 | C9 | C10 | HC10 | 1.4° | 0.0° |
| HC18 | C18 | C17 | HC17 | 0.8° | 0.2° |
| HC1B | C1 | HC1A | HC1C | 120.0° | 120.1° |
| HC1B | C1 | C2 | HC2 | 61.0° | 59.9° |
| HC1A | C1 | C2 | HC2 | 58.9° | 60.1° |
| HC1C | C1 | C2 | HC2 | 178.9° | 180.0° |
| HC2 | C2 | C3 | HC3C | 58.0° | 180.0° |
| HC2 | C2 | C3 | HC3B | 178.0° | 60.0° |
| HC2 | C2 | C3 | HC3A | 62.0° | 59.9° |
| HC3C | C3 | HC3B | HC3A | 120.0° | 120.0° |
| HC10 | C10 | C11 | HC11 | 1.2° | 0.1° |
| HC14 | C14 | C15 | HC15 | 0.1° | 0.0° |
