JZO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.41Å | |
| O2 | C3 | sing | 1.43Å | 1.42Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.42Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.43Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.42Å | Aromatic |
| C8 | C10 | sing | 1.48Å | 1.51Å | |
| C10 | C11 | doub | 1.39Å | 1.37Å | |
| C10 | C16 | sing | 1.47Å | 1.48Å | |
| C11 | N12 | sing | 1.37Å | 1.40Å | |
| C11 | C18 | sing | 1.47Å | 1.51Å | |
| N12 | C13 | sing | 1.47Å | 1.49Å | |
| N12 | N14 | sing | 1.40Å | 1.39Å | |
| N14 | C15 | sing | 1.46Å | 1.47Å | |
| N14 | C16 | sing | 1.35Å | 1.32Å | |
| C16 | O17 | doub | 1.22Å | 1.23Å | |
| C18 | C19 | doub | 1.41Å | 1.43Å | Aromatic |
| C18 | C27 | sing | 1.39Å | 1.43Å | Aromatic |
| C19 | C20 | sing | 1.36Å | 1.42Å | Aromatic |
| C20 | C21 | doub | 1.41Å | 1.42Å | Aromatic |
| C21 | N22 | sing | 1.34Å | 1.36Å | Aromatic |
| C21 | C26 | sing | 1.42Å | 1.44Å | Aromatic |
| N22 | C23 | doub | 1.31Å | 1.37Å | Aromatic |
| C23 | C24 | sing | 1.40Å | 1.42Å | Aromatic |
| C24 | N25 | doub | 1.31Å | 1.36Å | Aromatic |
| N25 | C26 | sing | 1.34Å | 1.37Å | Aromatic |
| C26 | C27 | doub | 1.40Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O2 | C3 | 111.2° | 114.0° |
| O2 | C1 | H1 | 109.5° | 109.5° |
| O2 | C1 | H1A | 109.4° | 109.5° |
| O2 | C1 | H1B | 109.5° | 109.5° |
| O2 | C3 | C4 | 109.7° | 109.5° |
| O2 | C3 | H3 | 109.4° | 109.5° |
| O2 | C3 | H3A | 109.4° | 109.5° |
| C3 | C4 | C5 | 120.7° | 119.9° |
| C3 | C4 | C9 | 119.2° | 119.9° |
| C4 | C3 | H3 | 109.4° | 109.4° |
| C4 | C3 | H3A | 109.4° | 109.4° |
| C5 | C4 | C9 | 120.1° | 120.1° |
| C4 | C5 | C6 | 120.1° | 120.3° |
| C4 | C5 | H5 | 120.0° | 119.9° |
| C4 | C9 | C8 | 120.4° | 119.9° |
| C4 | C9 | H9 | 119.8° | 120.1° |
| C5 | C6 | C7 | 119.9° | 120.1° |
| C6 | C5 | H5 | 120.0° | 119.9° |
| C5 | C6 | H6 | 120.0° | 119.9° |
| C6 | C7 | C8 | 120.3° | 119.8° |
| C7 | C6 | H6 | 120.0° | 119.9° |
| C6 | C7 | H7 | 119.9° | 120.0° |
| C7 | C8 | C9 | 119.2° | 119.7° |
| C7 | C8 | C10 | 121.9° | 120.1° |
| C8 | C7 | H7 | 119.9° | 120.1° |
| C9 | C8 | C10 | 118.9° | 120.2° |
| C8 | C9 | H9 | 119.8° | 120.0° |
| C8 | C10 | C11 | 130.2° | 126.6° |
| C8 | C10 | C16 | 124.0° | 126.6° |
| C11 | C10 | C16 | 105.9° | 106.7° |
| C10 | C11 | N12 | 107.8° | 108.0° |
| C10 | C11 | C18 | 127.9° | 126.0° |
| C10 | C16 | N14 | 108.0° | 107.1° |
| C10 | C16 | O17 | 126.2° | 126.4° |
| N12 | C11 | C18 | 124.3° | 126.0° |
| C11 | N12 | C13 | 127.1° | 125.3° |
| C11 | N12 | N14 | 108.7° | 109.4° |
| C11 | C18 | C19 | 121.0° | 119.8° |
| C11 | C18 | C27 | 119.3° | 119.8° |
| C13 | N12 | N14 | 124.2° | 125.3° |
| N12 | C13 | H13 | 109.5° | 109.5° |
| N12 | C13 | H13A | 109.4° | 109.4° |
| N12 | C13 | H13B | 109.5° | 109.5° |
| N12 | N14 | C15 | 125.8° | 125.6° |
| N12 | N14 | C16 | 109.6° | 108.8° |
| C15 | N14 | C16 | 124.7° | 125.6° |
| N14 | C15 | H15 | 109.5° | 109.5° |
| N14 | C15 | H15A | 109.5° | 109.5° |
| N14 | C15 | H15B | 109.5° | 109.5° |
| N14 | C16 | O17 | 125.8° | 126.4° |
| C19 | C18 | C27 | 119.6° | 120.4° |
| C18 | C19 | C20 | 120.2° | 120.9° |
| C18 | C19 | H19 | 119.9° | 119.6° |
| C18 | C27 | C26 | 120.3° | 119.5° |
| C18 | C27 | H27 | 119.8° | 120.3° |
| C19 | C20 | C21 | 119.9° | 120.1° |
| C20 | C19 | H19 | 119.9° | 119.6° |
| C19 | C20 | H20 | 120.1° | 120.0° |
| C20 | C21 | N22 | 121.4° | 120.8° |
| C20 | C21 | C26 | 120.1° | 119.7° |
| C21 | C20 | H20 | 120.1° | 119.9° |
| N22 | C21 | C26 | 118.5° | 119.5° |
| C21 | N22 | C23 | 122.5° | 119.8° |
| C21 | C26 | N25 | 119.2° | 119.7° |
| C21 | C26 | C27 | 119.9° | 119.5° |
| N22 | C23 | C24 | 118.7° | 120.7° |
| N22 | C23 | H23 | 120.6° | 119.6° |
| C23 | C24 | N25 | 119.7° | 120.7° |
| C24 | C23 | H23 | 120.6° | 119.7° |
| C23 | C24 | H24 | 120.1° | 119.7° |
| C24 | N25 | C26 | 121.4° | 119.7° |
| N25 | C24 | H24 | 120.1° | 119.7° |
| N25 | C26 | C27 | 120.9° | 120.9° |
| C26 | C27 | H27 | 119.9° | 120.3° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.4° |
| H3 | C3 | H3A | 109.6° | 109.4° |
| H13 | C13 | H13A | 109.5° | 109.5° |
| H13 | C13 | H13B | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.5° |
| H15 | C15 | H15A | 109.5° | 109.4° |
| H15 | C15 | H15B | 109.5° | 109.5° |
| H15A | C15 | H15B | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O2 | C3 | C4 | 179.7° | 180.0° |
| O2 | C1 | H1 | H1A | 120.0° | 120.0° |
| O2 | C1 | H1 | H1B | 120.0° | 120.0° |
| O2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | O2 | C3 | H3 | 59.7° | 60.0° |
| C1 | O2 | C3 | H3A | 60.3° | 60.0° |
| O2 | C3 | C4 | H3 | 120.0° | 120.0° |
| O2 | C3 | C4 | H3A | 120.0° | 120.0° |
| O2 | C3 | C4 | C5 | 27.0° | 90.0° |
| O2 | C3 | C4 | C9 | 153.2° | 90.2° |
| C3 | O2 | C1 | H1 | 180.0° | 60.0° |
| C3 | O2 | C1 | H1A | 60.0° | 60.0° |
| C3 | O2 | C1 | H1B | 60.0° | 180.0° |
| O2 | C3 | H3 | H3A | 120.0° | 120.0° |
| C3 | C4 | C5 | C9 | 179.8° | 179.8° |
| C3 | C4 | C5 | C6 | 179.7° | 180.0° |
| C3 | C4 | C9 | C8 | 179.7° | 179.7° |
| C4 | C3 | H3 | H3A | 119.9° | 119.9° |
| C3 | C4 | C5 | H5 | 0.3° | 0.0° |
| C3 | C4 | C9 | H9 | 0.3° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C5 | C4 | C9 | C8 | 0.1° | 0.5° |
| C5 | C4 | C3 | H3 | 147.0° | 30.0° |
| C5 | C4 | C3 | H3A | 93.0° | 150.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C4 | C9 | H9 | 179.9° | 179.7° |
| C9 | C4 | C5 | C6 | 0.1° | 0.2° |
| C4 | C9 | C8 | C7 | 0.1° | 0.5° |
| C4 | C9 | C8 | H9 | 180.0° | 179.8° |
| C4 | C9 | C8 | C10 | 179.5° | 179.7° |
| C9 | C4 | C3 | H3 | 33.2° | 149.7° |
| C9 | C4 | C3 | H3A | 86.8° | 29.8° |
| C9 | C4 | C5 | H5 | 179.9° | 179.8° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.3° | 0.0° |
| C5 | C6 | C7 | H7 | 179.7° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.3° | 0.2° |
| C6 | C7 | C8 | C10 | 179.7° | 180.0° |
| C7 | C6 | C5 | H5 | 179.9° | 179.9° |
| C7 | C8 | C9 | C10 | 179.4° | 179.8° |
| C7 | C8 | C10 | C11 | 47.0° | 66.2° |
| C7 | C8 | C10 | C16 | 133.4° | 114.2° |
| C8 | C7 | C6 | H6 | 179.8° | 180.0° |
| C7 | C8 | C9 | H9 | 179.9° | 179.7° |
| C9 | C8 | C10 | C11 | 133.6° | 113.6° |
| C9 | C8 | C10 | C16 | 46.0° | 66.0° |
| C9 | C8 | C7 | H7 | 179.7° | 179.8° |
| C8 | C10 | C11 | C16 | 179.6° | 179.6° |
| C8 | C10 | C11 | N12 | 179.5° | 180.0° |
| C8 | C10 | C11 | C18 | 0.4° | 0.1° |
| C8 | C10 | C16 | N14 | 179.7° | 179.9° |
| C8 | C10 | C16 | O17 | 0.4° | 0.1° |
| C10 | C8 | C7 | H7 | 0.3° | 0.0° |
| C10 | C8 | C9 | H9 | 0.5° | 0.0° |
| C10 | C11 | N12 | C18 | 179.9° | 179.9° |
| C10 | C11 | N12 | C13 | 179.8° | 180.0° |
| C10 | C11 | N12 | N14 | 0.2° | 0.1° |
| C11 | C10 | C16 | N14 | 0.1° | 0.5° |
| C11 | C10 | C16 | O17 | 179.9° | 179.7° |
| C10 | C11 | C18 | C19 | 57.2° | 48.6° |
| C10 | C11 | C18 | C27 | 123.5° | 131.7° |
| C16 | C10 | C11 | N12 | 0.1° | 0.3° |
| C16 | C10 | C11 | C18 | 180.0° | 179.8° |
| C10 | C16 | N14 | N12 | 0.2° | 0.4° |
| C10 | C16 | N14 | C15 | 180.0° | 179.8° |
| C10 | C16 | N14 | O17 | 179.9° | 179.8° |
| C11 | N12 | C13 | N14 | 179.9° | 179.9° |
| C11 | N12 | N14 | C15 | 180.0° | 180.0° |
| C11 | N12 | N14 | C16 | 0.2° | 0.2° |
| N12 | C11 | C18 | C19 | 122.8° | 131.5° |
| N12 | C11 | C18 | C27 | 56.6° | 48.2° |
| C11 | N12 | C13 | H13 | 180.0° | 94.7° |
| C11 | N12 | C13 | H13A | 60.0° | 145.3° |
| C11 | N12 | C13 | H13B | 60.0° | 25.3° |
| C18 | C11 | N12 | C13 | 0.2° | 0.1° |
| C18 | C11 | N12 | N14 | 179.9° | 180.0° |
| C11 | C18 | C19 | C27 | 179.4° | 179.7° |
| C11 | C18 | C19 | C20 | 179.1° | 180.0° |
| C11 | C18 | C27 | C26 | 178.8° | 179.8° |
| C11 | C18 | C19 | H19 | 1.0° | 0.0° |
| C11 | C18 | C27 | H27 | 1.2° | 0.0° |
| C13 | N12 | N14 | C15 | 0.1° | 0.1° |
| C13 | N12 | N14 | C16 | 179.7° | 179.7° |
| N12 | C13 | H13 | H13A | 120.0° | 120.0° |
| N12 | C13 | H13 | H13B | 120.0° | 120.0° |
| N12 | C13 | H13A | H13B | 120.0° | 120.0° |
| N12 | N14 | C15 | C16 | 179.8° | 179.7° |
| N12 | N14 | C16 | O17 | 180.0° | 179.8° |
| N14 | N12 | C13 | H13 | 0.1° | 85.2° |
| N14 | N12 | C13 | H13A | 120.1° | 34.8° |
| N14 | N12 | C13 | H13B | 120.0° | 154.8° |
| N12 | N14 | C15 | H15 | 180.0° | 90.1° |
| N12 | N14 | C15 | H15A | 60.0° | 150.0° |
| N12 | N14 | C15 | H15B | 60.0° | 30.0° |
| C15 | N14 | C16 | O17 | 0.2° | 0.0° |
| N14 | C15 | H15 | H15A | 120.0° | 120.0° |
| N14 | C15 | H15 | H15B | 120.0° | 120.0° |
| N14 | C15 | H15A | H15B | 120.0° | 120.0° |
| C16 | N14 | C15 | H15 | 0.2° | 89.7° |
| C16 | N14 | C15 | H15A | 120.2° | 30.3° |
| C16 | N14 | C15 | H15B | 119.8° | 150.3° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.0° | 0.0° |
| C19 | C18 | C27 | C26 | 0.6° | 0.5° |
| C18 | C19 | C20 | H20 | 179.9° | 180.0° |
| C19 | C18 | C27 | H27 | 179.5° | 179.7° |
| C27 | C18 | C19 | C20 | 0.3° | 0.3° |
| C18 | C27 | C26 | C21 | 0.5° | 0.5° |
| C18 | C27 | C26 | N25 | 179.6° | 179.7° |
| C18 | C27 | C26 | H27 | 180.0° | 179.8° |
| C27 | C18 | C19 | H19 | 179.7° | 179.7° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | N22 | 179.5° | 180.0° |
| C19 | C20 | C21 | C26 | 0.1° | 0.0° |
| C20 | C21 | N22 | C26 | 179.6° | 180.0° |
| C20 | C21 | N22 | C23 | 179.8° | 180.0° |
| C20 | C21 | C26 | N25 | 179.9° | 180.0° |
| C20 | C21 | C26 | C27 | 0.1° | 0.2° |
| C21 | C20 | C19 | H19 | 180.0° | 180.0° |
| C21 | N22 | C23 | C24 | 0.1° | 0.0° |
| N22 | C21 | C26 | N25 | 0.3° | 0.0° |
| N22 | C21 | C26 | C27 | 179.8° | 179.8° |
| N22 | C21 | C20 | H20 | 0.5° | 0.0° |
| C21 | N22 | C23 | H23 | 179.9° | 180.0° |
| C26 | C21 | N22 | C23 | 0.1° | 0.0° |
| C21 | C26 | N25 | C24 | 0.4° | 0.0° |
| C21 | C26 | N25 | C27 | 179.9° | 179.8° |
| C26 | C21 | C20 | H20 | 179.8° | 180.0° |
| C21 | C26 | C27 | H27 | 179.5° | 179.7° |
| N22 | C23 | C24 | H23 | 180.0° | 180.0° |
| N22 | C23 | C24 | N25 | 0.3° | 0.0° |
| N22 | C23 | C24 | H24 | 179.7° | 179.9° |
| C23 | C24 | N25 | H24 | 180.0° | 179.9° |
| C23 | C24 | N25 | C26 | 0.4° | 0.0° |
| C24 | N25 | C26 | C27 | 179.6° | 179.8° |
| N25 | C24 | C23 | H23 | 179.7° | 180.0° |
| C26 | N25 | C24 | H24 | 179.5° | 179.9° |
| N25 | C26 | C27 | H27 | 0.4° | 0.1° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| H6 | C6 | C7 | H7 | 0.3° | 0.0° |
| H13 | C13 | H13A | H13B | 120.0° | 120.0° |
| H15 | C15 | H15A | H15B | 120.0° | 120.0° |
| H19 | C19 | C20 | H20 | 0.1° | 0.1° |
| H23 | C23 | C24 | H24 | 0.3° | 0.1° |
