J57
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C9 | sing | 1.53Å | 1.50Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.51Å | 1.52Å | |
| C8 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.48Å | 1.49Å | |
| O | C | doub | 1.22Å | 1.23Å | |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C | O1 | sing | 1.35Å | 1.28Å | |
| C | C1 | sing | 1.42Å | 1.47Å | |
| C2 | C3 | sing | 1.47Å | 1.47Å | |
| C2 | C1 | doub | 1.35Å | 1.32Å | |
| C3 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | O2 | sing | 1.36Å | 1.37Å | |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| O1 | H | sing | 0.97Å | 0.95Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| O2 | H15 | sing | 0.97Å | 0.95Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C9 | C10 | 107.5° | 109.5° |
| C11 | C9 | C8 | 110.4° | 109.5° |
| C11 | C9 | H5 | 108.8° | 109.5° |
| C9 | C11 | H10 | 109.5° | 109.5° |
| C9 | C11 | H11 | 109.4° | 109.5° |
| C9 | C11 | H9 | 109.5° | 109.5° |
| C10 | C9 | C8 | 113.0° | 109.5° |
| C10 | C9 | H5 | 108.5° | 109.5° |
| C9 | C10 | H7 | 109.5° | 109.5° |
| C9 | C10 | H6 | 109.5° | 109.5° |
| C9 | C10 | H8 | 109.5° | 109.5° |
| C9 | C8 | C12 | 120.5° | 119.9° |
| C9 | C8 | C7 | 120.9° | 120.0° |
| C8 | C9 | H5 | 108.6° | 109.5° |
| C12 | C8 | C7 | 118.6° | 120.1° |
| C8 | C12 | C13 | 120.3° | 120.2° |
| C8 | C12 | H12 | 119.9° | 119.9° |
| C8 | C7 | C6 | 122.0° | 119.9° |
| C8 | C7 | H4 | 119.0° | 120.1° |
| C12 | C13 | C14 | 120.5° | 120.1° |
| C12 | C13 | H13 | 119.7° | 119.9° |
| C13 | C12 | H12 | 119.8° | 119.9° |
| C7 | C6 | C14 | 117.7° | 119.8° |
| C7 | C6 | C5 | 121.7° | 120.1° |
| C6 | C7 | H4 | 119.0° | 120.0° |
| C13 | C14 | C6 | 120.9° | 119.8° |
| C13 | C14 | H14 | 119.6° | 120.1° |
| C14 | C13 | H13 | 119.8° | 119.9° |
| C14 | C6 | C5 | 120.6° | 120.1° |
| C6 | C14 | H14 | 119.6° | 120.1° |
| C6 | C5 | C4 | 120.2° | 120.1° |
| C6 | C5 | C15 | 122.1° | 120.1° |
| O | C | O1 | 123.8° | 120.0° |
| O | C | C1 | 122.2° | 120.0° |
| C5 | C4 | C3 | 122.0° | 119.8° |
| C4 | C5 | C15 | 117.6° | 119.9° |
| C5 | C4 | H3 | 119.0° | 120.1° |
| C4 | C3 | C2 | 118.7° | 120.1° |
| C4 | C3 | C17 | 118.4° | 119.8° |
| C3 | C4 | H3 | 119.0° | 120.1° |
| C5 | C15 | O2 | 116.0° | 120.0° |
| C5 | C15 | C16 | 120.8° | 120.1° |
| O1 | C | C1 | 113.8° | 120.0° |
| C | O1 | H | 109.5° | 114.0° |
| C | C1 | C2 | 123.2° | 120.0° |
| C | C1 | H1 | 118.4° | 120.0° |
| C3 | C2 | C1 | 126.8° | 120.0° |
| C2 | C3 | C17 | 122.1° | 120.1° |
| C3 | C2 | H2 | 116.6° | 120.0° |
| C2 | C1 | H1 | 118.4° | 120.0° |
| C1 | C2 | H2 | 116.6° | 120.0° |
| C3 | C17 | C16 | 120.8° | 120.2° |
| C3 | C17 | H17 | 119.6° | 119.9° |
| O2 | C15 | C16 | 123.2° | 119.9° |
| C15 | O2 | H15 | 109.5° | 114.0° |
| C15 | C16 | C17 | 120.3° | 120.2° |
| C15 | C16 | H16 | 119.8° | 119.9° |
| C16 | C17 | H17 | 119.6° | 119.9° |
| C17 | C16 | H16 | 119.9° | 119.9° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| H10 | C11 | H9 | 109.5° | 109.5° |
| H11 | C11 | H9 | 109.5° | 109.4° |
| H7 | C10 | H6 | 109.4° | 109.5° |
| H7 | C10 | H8 | 109.5° | 109.5° |
| H6 | C10 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C9 | C10 | C8 | 122.0° | 120.0° |
| C11 | C9 | C10 | H5 | 117.5° | 120.0° |
| C11 | C9 | C8 | H5 | 119.2° | 120.0° |
| C11 | C9 | C8 | C12 | 122.2° | 60.0° |
| C11 | C9 | C8 | C7 | 59.3° | 120.0° |
| C9 | C11 | H10 | H11 | 120.0° | 120.0° |
| C9 | C11 | H10 | H9 | 120.0° | 120.1° |
| C9 | C11 | H11 | H9 | 120.0° | 120.0° |
| C11 | C9 | C10 | H7 | 180.0° | 180.0° |
| C11 | C9 | C10 | H6 | 60.0° | 60.0° |
| C11 | C9 | C10 | H8 | 60.0° | 60.0° |
| C10 | C9 | C8 | H5 | 120.4° | 120.0° |
| C10 | C9 | C8 | C12 | 117.4° | 60.0° |
| C10 | C9 | C8 | C7 | 61.1° | 120.0° |
| C10 | C9 | C11 | H10 | 180.0° | 60.0° |
| C10 | C9 | C11 | H11 | 60.0° | 60.0° |
| C10 | C9 | C11 | H9 | 60.0° | 180.0° |
| C9 | C10 | H7 | H6 | 120.0° | 120.0° |
| C9 | C10 | H7 | H8 | 120.0° | 120.0° |
| C9 | C10 | H6 | H8 | 120.0° | 120.0° |
| C9 | C8 | C12 | C7 | 178.5° | 180.0° |
| C9 | C8 | C12 | C13 | 176.1° | 179.7° |
| C9 | C8 | C7 | C6 | 177.8° | 180.0° |
| C9 | C8 | C7 | H4 | 2.3° | 0.0° |
| C9 | C8 | C12 | H12 | 3.9° | 0.0° |
| C8 | C9 | C11 | H10 | 56.4° | 60.0° |
| C8 | C9 | C11 | H11 | 176.4° | 180.0° |
| C8 | C9 | C11 | H9 | 63.6° | 60.0° |
| C8 | C9 | C10 | H7 | 58.0° | 60.0° |
| C8 | C9 | C10 | H6 | 62.0° | 180.0° |
| C8 | C9 | C10 | H8 | 178.0° | 60.0° |
| C8 | C12 | C13 | H12 | 180.0° | 179.8° |
| C12 | C8 | C7 | C6 | 0.8° | 0.0° |
| C8 | C12 | C13 | C14 | 2.5° | 0.5° |
| C12 | C8 | C7 | H4 | 179.2° | 180.0° |
| C8 | C12 | C13 | H13 | 177.5° | 180.0° |
| C12 | C8 | C9 | H5 | 3.0° | 180.0° |
| C7 | C8 | C12 | C13 | 2.4° | 0.3° |
| C8 | C7 | C6 | H4 | 180.0° | 180.0° |
| C8 | C7 | C6 | C14 | 0.8° | 0.0° |
| C8 | C7 | C6 | C5 | 179.4° | 179.7° |
| C7 | C8 | C12 | H12 | 177.6° | 180.0° |
| C7 | C8 | C9 | H5 | 178.5° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.5° |
| C12 | C13 | C14 | C6 | 1.0° | 0.5° |
| C12 | C13 | C14 | H14 | 179.0° | 179.4° |
| C7 | C6 | C14 | C13 | 0.7° | 0.2° |
| C7 | C6 | C14 | C5 | 178.6° | 179.8° |
| C7 | C6 | C5 | C4 | 47.6° | 130.2° |
| C7 | C6 | C5 | C15 | 129.5° | 49.7° |
| C7 | C6 | C14 | H14 | 179.3° | 179.7° |
| C13 | C14 | C6 | H14 | 180.0° | 179.9° |
| C13 | C14 | C6 | C5 | 179.3° | 180.0° |
| C14 | C13 | C12 | H12 | 177.4° | 179.7° |
| C14 | C6 | C5 | C4 | 133.9° | 50.0° |
| C14 | C6 | C5 | C15 | 49.1° | 130.0° |
| C14 | C6 | C7 | H4 | 179.3° | 180.0° |
| C6 | C14 | C13 | H13 | 179.0° | 180.0° |
| C6 | C5 | C4 | C15 | 177.2° | 180.0° |
| C6 | C5 | C4 | C3 | 176.4° | 180.0° |
| C6 | C5 | C15 | O2 | 0.5° | 0.0° |
| C6 | C5 | C15 | C16 | 177.9° | 179.7° |
| C6 | C5 | C4 | H3 | 3.6° | 0.1° |
| C5 | C6 | C7 | H4 | 0.7° | 0.2° |
| C5 | C6 | C14 | H14 | 0.7° | 0.1° |
| O | C | O1 | C1 | 175.8° | 180.0° |
| O | C | C1 | C2 | 15.8° | 0.3° |
| O | C | C1 | H1 | 164.2° | 180.0° |
| O | C | O1 | H | 0.0° | 0.1° |
| C5 | C4 | C3 | H3 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 169.2° | 179.9° |
| C5 | C4 | C3 | C17 | 0.6° | 0.3° |
| C4 | C5 | C15 | O2 | 177.6° | 179.9° |
| C4 | C5 | C15 | C16 | 0.7° | 0.3° |
| C3 | C4 | C5 | C15 | 0.8° | 0.0° |
| C4 | C3 | C2 | C17 | 169.4° | 179.8° |
| C4 | C3 | C2 | C1 | 153.6° | 179.7° |
| C4 | C3 | C17 | C16 | 1.0° | 0.2° |
| C4 | C3 | C2 | H2 | 26.4° | 0.2° |
| C4 | C3 | C17 | H17 | 178.9° | 179.7° |
| C5 | C15 | O2 | C16 | 178.3° | 179.6° |
| C5 | C15 | C16 | C17 | 2.4° | 0.4° |
| C15 | C5 | C4 | H3 | 179.2° | 179.9° |
| C5 | C15 | C16 | H16 | 177.6° | 179.7° |
| C5 | C15 | O2 | H15 | 180.0° | 90.0° |
| O1 | C | C1 | C2 | 168.3° | 179.8° |
| O1 | C | C1 | H1 | 11.7° | 0.0° |
| C | C1 | C2 | C3 | 170.9° | 179.8° |
| C | C1 | C2 | H1 | 180.0° | 179.8° |
| C | C1 | C2 | H2 | 9.1° | 0.3° |
| C1 | C | O1 | H | 175.8° | 179.9° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C2 | C3 | C17 | C16 | 170.5° | 180.0° |
| C3 | C2 | C1 | H1 | 9.1° | 0.0° |
| C2 | C3 | C4 | H3 | 10.8° | 0.0° |
| C2 | C3 | C17 | H17 | 9.5° | 0.1° |
| C1 | C2 | C3 | C17 | 15.8° | 0.1° |
| C3 | C17 | C16 | C15 | 2.5° | 0.1° |
| C3 | C17 | C16 | H17 | 180.0° | 179.9° |
| C17 | C3 | C2 | H2 | 164.2° | 180.0° |
| C17 | C3 | C4 | H3 | 179.4° | 179.8° |
| C3 | C17 | C16 | H16 | 177.4° | 180.0° |
| O2 | C15 | C16 | C17 | 175.8° | 180.0° |
| O2 | C15 | C16 | H16 | 4.2° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | H17 | 177.4° | 180.0° |
| C16 | C15 | O2 | H15 | 1.7° | 89.6° |
| H1 | C1 | C2 | H2 | 170.9° | 179.9° |
| H17 | C17 | C16 | H16 | 2.6° | 0.1° |
| H14 | C14 | C13 | H13 | 1.0° | 0.1° |
| H13 | C13 | C12 | H12 | 2.6° | 0.2° |
| H5 | C9 | C11 | H10 | 62.7° | 180.0° |
| H5 | C9 | C11 | H11 | 57.3° | 60.0° |
| H5 | C9 | C11 | H9 | 177.3° | 60.0° |
| H5 | C9 | C10 | H7 | 62.5° | 60.0° |
| H5 | C9 | C10 | H6 | 177.5° | 60.1° |
| H5 | C9 | C10 | H8 | 57.5° | 180.0° |
| H10 | C11 | H11 | H9 | 120.0° | 120.0° |
| H7 | C10 | H6 | H8 | 120.0° | 120.0° |
