CJY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C5 | doub | 1.36Å | 1.37Å | Aromatic |
| C9 | C12 | sing | 1.41Å | 1.38Å | Aromatic |
| C6 | C12 | doub | 1.41Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.36Å | 1.38Å | Aromatic |
| C5 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.42Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C17 | doub | 1.37Å | 1.39Å | Aromatic |
| C13 | C17 | sing | 1.41Å | 1.39Å | Aromatic |
| C13 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.36Å | 1.38Å | Aromatic |
| C17 | O21 | sing | 1.36Å | 1.40Å | |
| O21 | C20 | sing | 1.43Å | 1.42Å | |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C8 | sing | 1.36Å | 1.38Å | Aromatic |
| C4 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| C8 | C14 | doub | 1.40Å | 1.38Å | Aromatic |
| C10 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C16 | sing | 1.41Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.42Å | 1.43Å | Aromatic |
| C19 | C18 | sing | 1.53Å | 1.52Å | |
| C16 | N22 | sing | 1.37Å | 1.37Å | Aromatic |
| C15 | C18 | sing | 1.51Å | 1.48Å | |
| C15 | C23 | doub | 1.36Å | 1.39Å | Aromatic |
| N22 | C23 | sing | 1.38Å | 1.37Å | Aromatic |
| C23 | C24 | sing | 1.47Å | 1.44Å | |
| C24 | O26 | doub | 1.22Å | 1.35Å | |
| C24 | O25 | sing | 1.35Å | 1.22Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| N22 | H18 | sing | 0.97Å | 1.00Å | |
| O25 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C9 | C12 | 119.9° | 119.8° |
| C9 | C5 | C11 | 119.9° | 121.1° |
| C9 | C5 | H2 | 120.0° | 119.5° |
| C5 | C9 | H12 | 120.0° | 120.1° |
| C9 | C12 | C6 | 119.3° | 121.3° |
| C9 | C12 | C13 | 121.1° | 119.3° |
| C12 | C9 | H12 | 120.1° | 120.1° |
| C12 | C6 | C1 | 120.2° | 119.6° |
| C6 | C12 | C13 | 119.6° | 119.4° |
| C12 | C6 | H3 | 119.9° | 120.1° |
| C6 | C1 | C2 | 120.3° | 121.0° |
| C1 | C6 | H3 | 119.9° | 120.2° |
| C6 | C1 | H9 | 119.9° | 119.5° |
| C5 | C11 | C17 | 120.3° | 120.9° |
| C11 | C5 | H2 | 120.1° | 119.4° |
| C5 | C11 | H13 | 119.9° | 119.6° |
| C12 | C13 | C17 | 118.6° | 119.4° |
| C12 | C13 | C7 | 119.7° | 119.4° |
| C1 | C2 | C7 | 119.6° | 121.0° |
| C2 | C1 | H9 | 119.8° | 119.5° |
| C1 | C2 | H10 | 120.2° | 119.5° |
| C11 | C17 | C13 | 120.2° | 119.5° |
| C11 | C17 | O21 | 124.4° | 120.2° |
| C17 | C11 | H13 | 119.9° | 119.5° |
| C17 | C13 | C7 | 121.7° | 121.3° |
| C13 | C17 | O21 | 115.4° | 120.3° |
| C13 | C7 | C2 | 120.6° | 119.7° |
| C13 | C7 | H4 | 119.7° | 120.2° |
| C2 | C7 | H4 | 119.7° | 120.2° |
| C7 | C2 | H10 | 120.2° | 119.5° |
| C17 | O21 | C20 | 116.1° | 117.0° |
| O21 | C20 | C19 | 107.3° | 109.4° |
| O21 | C20 | H7 | 110.0° | 109.5° |
| O21 | C20 | H8 | 110.0° | 109.5° |
| C4 | C3 | C8 | 122.4° | 120.6° |
| C3 | C4 | C10 | 120.3° | 120.7° |
| C3 | C4 | H1 | 119.8° | 119.7° |
| C4 | C3 | H11 | 118.8° | 119.7° |
| C3 | C8 | C14 | 118.2° | 119.9° |
| C3 | C8 | H5 | 120.9° | 120.1° |
| C8 | C3 | H11 | 118.8° | 119.7° |
| C4 | C10 | C16 | 116.8° | 119.8° |
| C10 | C4 | H1 | 119.8° | 119.6° |
| C4 | C10 | H6 | 121.6° | 120.2° |
| C20 | C19 | C18 | 115.2° | 109.5° |
| C19 | C20 | H7 | 110.0° | 109.4° |
| C19 | C20 | H8 | 110.0° | 109.5° |
| C20 | C19 | H16 | 108.0° | 109.5° |
| C20 | C19 | H17 | 108.0° | 109.5° |
| C8 | C14 | C16 | 118.5° | 119.6° |
| C8 | C14 | C15 | 133.7° | 133.4° |
| C14 | C8 | H5 | 121.0° | 120.0° |
| C10 | C16 | C14 | 123.8° | 119.4° |
| C10 | C16 | N22 | 129.3° | 133.1° |
| C16 | C10 | H6 | 121.6° | 120.1° |
| C16 | C14 | C15 | 107.8° | 107.0° |
| C14 | C16 | N22 | 106.9° | 107.4° |
| C14 | C15 | C18 | 125.6° | 126.2° |
| C14 | C15 | C23 | 107.1° | 107.7° |
| C19 | C18 | C15 | 113.8° | 109.5° |
| C19 | C18 | H14 | 108.4° | 109.5° |
| C19 | C18 | H15 | 108.4° | 109.5° |
| C18 | C19 | H16 | 108.0° | 109.5° |
| C18 | C19 | H17 | 108.0° | 109.4° |
| C16 | N22 | C23 | 111.1° | 108.8° |
| C16 | N22 | H18 | 124.5° | 125.6° |
| C18 | C15 | C23 | 127.3° | 126.1° |
| C15 | C18 | H14 | 108.3° | 109.4° |
| C15 | C18 | H15 | 108.3° | 109.5° |
| C15 | C23 | N22 | 107.1° | 109.1° |
| C15 | C23 | C24 | 130.5° | 125.4° |
| N22 | C23 | C24 | 122.4° | 125.4° |
| C23 | N22 | H18 | 124.5° | 125.7° |
| C23 | C24 | O26 | 109.0° | 120.0° |
| C23 | C24 | O25 | 128.3° | 120.0° |
| O26 | C24 | O25 | 122.7° | 120.0° |
| C24 | O25 | H19 | 109.5° | 117.0° |
| H7 | C20 | H8 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.5° | 109.5° |
| H16 | C19 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C9 | C12 | H12 | 180.0° | 180.0° |
| C5 | C9 | C12 | C6 | 179.2° | 180.0° |
| C9 | C5 | C11 | H2 | 180.0° | 179.7° |
| C5 | C9 | C12 | C13 | 0.6° | 0.0° |
| C9 | C5 | C11 | C17 | 0.1° | 0.3° |
| C9 | C5 | C11 | H13 | 179.9° | 179.7° |
| C9 | C12 | C6 | C13 | 178.7° | 179.9° |
| C9 | C12 | C6 | C1 | 178.2° | 180.0° |
| C12 | C9 | C5 | C11 | 0.1° | 0.0° |
| C9 | C12 | C13 | C17 | 1.3° | 0.2° |
| C9 | C12 | C13 | C7 | 178.6° | 179.7° |
| C12 | C9 | C5 | H2 | 180.0° | 179.7° |
| C9 | C12 | C6 | H3 | 1.8° | 0.1° |
| C12 | C6 | C1 | H3 | 180.0° | 179.9° |
| C12 | C6 | C1 | C2 | 0.5° | 0.0° |
| C6 | C12 | C13 | C17 | 180.0° | 179.7° |
| C6 | C12 | C13 | C7 | 0.1° | 0.2° |
| C12 | C6 | C1 | H9 | 179.6° | 180.0° |
| C6 | C12 | C9 | H12 | 0.8° | 0.0° |
| C1 | C6 | C12 | C13 | 0.5° | 0.0° |
| C6 | C1 | C2 | H9 | 180.0° | 180.0° |
| C6 | C1 | C2 | C7 | 0.1° | 0.3° |
| C6 | C1 | C2 | H10 | 179.9° | 180.0° |
| C5 | C11 | C17 | H13 | 180.0° | 180.0° |
| C5 | C11 | C17 | C13 | 0.9° | 0.5° |
| C5 | C11 | C17 | O21 | 178.0° | 179.4° |
| C11 | C5 | C9 | H12 | 179.9° | 180.0° |
| C12 | C13 | C17 | C11 | 1.5° | 0.5° |
| C12 | C13 | C17 | C7 | 179.9° | 179.5° |
| C12 | C13 | C7 | C2 | 0.3° | 0.5° |
| C12 | C13 | C17 | O21 | 178.9° | 179.4° |
| C13 | C12 | C6 | H3 | 179.6° | 180.0° |
| C12 | C13 | C7 | H4 | 179.6° | 179.5° |
| C13 | C12 | C9 | H12 | 179.4° | 180.0° |
| C1 | C2 | C7 | C13 | 0.3° | 0.5° |
| C1 | C2 | C7 | H10 | 180.0° | 179.7° |
| C2 | C1 | C6 | H3 | 179.6° | 179.9° |
| C1 | C2 | C7 | H4 | 179.6° | 179.4° |
| C11 | C17 | C13 | O21 | 177.4° | 179.9° |
| C11 | C17 | C13 | C7 | 178.4° | 180.0° |
| C11 | C17 | O21 | C20 | 27.6° | 0.1° |
| C17 | C11 | C5 | H2 | 179.9° | 180.0° |
| C17 | C13 | C7 | C2 | 179.6° | 180.0° |
| C13 | C17 | O21 | C20 | 155.1° | 180.0° |
| C17 | C13 | C7 | H4 | 0.5° | 0.0° |
| C13 | C17 | C11 | H13 | 179.1° | 179.5° |
| C13 | C7 | C2 | H4 | 180.0° | 180.0° |
| C7 | C13 | C17 | O21 | 1.0° | 0.1° |
| C13 | C7 | C2 | H10 | 179.7° | 179.8° |
| C7 | C2 | C1 | H9 | 180.0° | 179.8° |
| C17 | O21 | C20 | C19 | 178.5° | 180.0° |
| C17 | O21 | C20 | H7 | 61.8° | 60.1° |
| C17 | O21 | C20 | H8 | 58.9° | 60.0° |
| O21 | C17 | C11 | H13 | 2.0° | 0.6° |
| O21 | C20 | C19 | H7 | 119.6° | 120.0° |
| O21 | C20 | C19 | H8 | 119.7° | 120.0° |
| O21 | C20 | C19 | C18 | 48.3° | 180.0° |
| O21 | C20 | H7 | H8 | 121.0° | 120.1° |
| O21 | C20 | C19 | H16 | 72.5° | 60.0° |
| O21 | C20 | C19 | H17 | 169.2° | 60.0° |
| C4 | C3 | C8 | H11 | 180.0° | 180.0° |
| C3 | C4 | C10 | H1 | 180.0° | 179.7° |
| C4 | C3 | C8 | C14 | 0.6° | 0.6° |
| C3 | C4 | C10 | C16 | 0.4° | 0.3° |
| C4 | C3 | C8 | H5 | 179.4° | 179.7° |
| C3 | C4 | C10 | H6 | 179.7° | 179.7° |
| C8 | C3 | C4 | C10 | 0.0° | 0.0° |
| C3 | C8 | C14 | H5 | 180.0° | 179.2° |
| C3 | C8 | C14 | C16 | 0.7° | 0.8° |
| C3 | C8 | C14 | C15 | 178.3° | 179.1° |
| C8 | C3 | C4 | H1 | 180.0° | 179.7° |
| C4 | C10 | C16 | H6 | 180.0° | 180.0° |
| C4 | C10 | C16 | C14 | 0.2° | 0.0° |
| C4 | C10 | C16 | N22 | 178.1° | 180.0° |
| C10 | C4 | C3 | H11 | 179.9° | 180.0° |
| C20 | C19 | C18 | H16 | 120.8° | 120.0° |
| C20 | C19 | C18 | H17 | 120.8° | 120.0° |
| C20 | C19 | C18 | C15 | 72.2° | 180.0° |
| C19 | C20 | H7 | H8 | 121.0° | 120.0° |
| C20 | C19 | C18 | H14 | 48.4° | 60.0° |
| C20 | C19 | C18 | H15 | 167.2° | 60.0° |
| C20 | C19 | H16 | H17 | 117.4° | 120.0° |
| C8 | C14 | C16 | C10 | 0.3° | 0.5° |
| C8 | C14 | C16 | C15 | 179.2° | 179.9° |
| C8 | C14 | C16 | N22 | 179.0° | 179.4° |
| C8 | C14 | C15 | C18 | 1.3° | 0.9° |
| C8 | C14 | C15 | C23 | 178.6° | 179.1° |
| C14 | C8 | C3 | H11 | 179.4° | 179.4° |
| C10 | C16 | C14 | N22 | 178.7° | 180.0° |
| C10 | C16 | C14 | C15 | 178.9° | 179.4° |
| C10 | C16 | N22 | C23 | 178.5° | 180.0° |
| C16 | C10 | C4 | H1 | 179.6° | 180.0° |
| C10 | C16 | N22 | H18 | 1.5° | 0.0° |
| C16 | C14 | C15 | C18 | 179.6° | 179.1° |
| C16 | C14 | C15 | C23 | 0.4° | 1.0° |
| C14 | C16 | N22 | C23 | 0.0° | 0.0° |
| C16 | C14 | C8 | H5 | 179.3° | 180.0° |
| C14 | C16 | C10 | H6 | 179.8° | 180.0° |
| C14 | C16 | N22 | H18 | 179.9° | 180.0° |
| C14 | C15 | C18 | C19 | 107.7° | 89.9° |
| C15 | C14 | C16 | N22 | 0.2° | 0.6° |
| C14 | C15 | C18 | C23 | 180.0° | 179.9° |
| C14 | C15 | C23 | N22 | 0.5° | 1.0° |
| C14 | C15 | C23 | C24 | 179.9° | 180.0° |
| C15 | C14 | C8 | H5 | 1.7° | 0.1° |
| C14 | C15 | C18 | H14 | 12.9° | 30.0° |
| C14 | C15 | C18 | H15 | 131.6° | 150.0° |
| C19 | C18 | C15 | H14 | 120.7° | 120.0° |
| C19 | C18 | C15 | H15 | 120.6° | 120.0° |
| C19 | C18 | C15 | C23 | 72.3° | 90.0° |
| C18 | C19 | C20 | H7 | 168.0° | 60.1° |
| C18 | C19 | C20 | H8 | 71.3° | 60.0° |
| C19 | C18 | H14 | H15 | 118.1° | 120.0° |
| C18 | C19 | H16 | H17 | 117.4° | 119.9° |
| C16 | N22 | C23 | C15 | 0.3° | 0.6° |
| C16 | N22 | C23 | H18 | 180.0° | 180.0° |
| C16 | N22 | C23 | C24 | 179.8° | 179.6° |
| N22 | C16 | C10 | H6 | 1.9° | 0.0° |
| C18 | C15 | C23 | N22 | 179.6° | 179.1° |
| C18 | C15 | C23 | C24 | 0.1° | 0.1° |
| C15 | C18 | H14 | H15 | 118.0° | 120.0° |
| C15 | C18 | C19 | H16 | 167.0° | 59.9° |
| C15 | C18 | C19 | H17 | 48.7° | 60.0° |
| C15 | C23 | N22 | C24 | 179.5° | 179.0° |
| C15 | C23 | C24 | O26 | 168.7° | 0.0° |
| C15 | C23 | C24 | O25 | 12.6° | 180.0° |
| C23 | C15 | C18 | H14 | 167.0° | 150.0° |
| C23 | C15 | C18 | H15 | 48.3° | 30.1° |
| C15 | C23 | N22 | H18 | 179.7° | 179.4° |
| N22 | C23 | C24 | O26 | 10.6° | 178.8° |
| N22 | C23 | C24 | O25 | 168.0° | 1.1° |
| C23 | C24 | O26 | O25 | 178.8° | 179.9° |
| C24 | C23 | N22 | H18 | 0.2° | 0.4° |
| C23 | C24 | O25 | H19 | 178.5° | 180.0° |
| O26 | C24 | O25 | H19 | 0.0° | 0.0° |
| H1 | C4 | C10 | H6 | 0.4° | 0.0° |
| H1 | C4 | C3 | H11 | 0.0° | 0.3° |
| H2 | C5 | C9 | H12 | 0.0° | 0.3° |
| H2 | C5 | C11 | H13 | 0.1° | 0.0° |
| H3 | C6 | C1 | H9 | 0.4° | 0.0° |
| H4 | C7 | C2 | H10 | 0.4° | 0.3° |
| H5 | C8 | C3 | H11 | 0.6° | 0.2° |
| H7 | C20 | C19 | H16 | 47.2° | 60.0° |
| H7 | C20 | C19 | H17 | 71.2° | 180.0° |
| H8 | C20 | C19 | H16 | 167.8° | 180.0° |
| H8 | C20 | C19 | H17 | 49.5° | 60.0° |
| H9 | C1 | C2 | H10 | 0.0° | 0.0° |
| H14 | C18 | C19 | H16 | 72.4° | 60.0° |
| H14 | C18 | C19 | H17 | 169.3° | 180.0° |
| H15 | C18 | C19 | H16 | 46.3° | 180.0° |
| H15 | C18 | C19 | H17 | 72.0° | 60.0° |
