8KZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C12 | sing | 1.36Å | 1.35Å | |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C7 | doub | 1.34Å | 1.33Å | |
| C7 | C6 | sing | 1.47Å | 1.47Å | |
| C6 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | O2 | sing | 1.43Å | 1.43Å | |
| C3 | O2 | sing | 1.36Å | 1.38Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.37Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| O1 | H10 | sing | 0.97Å | 0.95Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| O3 | H13 | sing | 0.97Å | 0.95Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C12 | C13 | 121.3° | 119.9° |
| O3 | C12 | C11 | 118.5° | 119.9° |
| C12 | O3 | H13 | 109.5° | 114.0° |
| C12 | C13 | C14 | 119.1° | 120.1° |
| C13 | C12 | C11 | 120.2° | 120.2° |
| C12 | C13 | H8 | 120.5° | 120.0° |
| C13 | C14 | C9 | 122.1° | 119.9° |
| C14 | C13 | H8 | 120.4° | 119.9° |
| C13 | C14 | H14 | 118.9° | 120.1° |
| C12 | C11 | C10 | 119.9° | 120.1° |
| C12 | C11 | H12 | 120.1° | 119.9° |
| C14 | C9 | C10 | 117.3° | 119.8° |
| C14 | C9 | C8 | 121.4° | 120.1° |
| C9 | C14 | H14 | 119.0° | 120.0° |
| C11 | C10 | C9 | 121.4° | 119.9° |
| C11 | C10 | H7 | 119.3° | 120.0° |
| C10 | C11 | H12 | 120.1° | 120.0° |
| C10 | C9 | C8 | 121.3° | 120.1° |
| C9 | C10 | H7 | 119.3° | 120.1° |
| C9 | C8 | C7 | 126.3° | 120.0° |
| C9 | C8 | H6 | 116.9° | 120.0° |
| C8 | C7 | C6 | 127.9° | 120.0° |
| C8 | C7 | H5 | 116.1° | 120.0° |
| C7 | C8 | H6 | 116.8° | 120.0° |
| C7 | C6 | C5 | 122.6° | 120.1° |
| C7 | C6 | C15 | 117.9° | 120.1° |
| C6 | C7 | H5 | 116.0° | 120.0° |
| C5 | C6 | C15 | 119.5° | 119.8° |
| C6 | C5 | C3 | 119.8° | 119.9° |
| C6 | C5 | H4 | 120.1° | 120.1° |
| C6 | C15 | C1 | 120.3° | 119.9° |
| C6 | C15 | H9 | 119.8° | 120.0° |
| C5 | C3 | O2 | 122.5° | 119.9° |
| C5 | C3 | C2 | 120.5° | 120.1° |
| C3 | C5 | H4 | 120.1° | 120.0° |
| C4 | O2 | C3 | 117.9° | 117.0° |
| O2 | C4 | H1 | 109.5° | 109.4° |
| O2 | C4 | H2 | 109.5° | 109.5° |
| O2 | C4 | H3 | 109.5° | 109.5° |
| O2 | C3 | C2 | 116.9° | 120.0° |
| C3 | C2 | C1 | 119.6° | 120.3° |
| C3 | C2 | H11 | 120.2° | 119.9° |
| C15 | C1 | C2 | 120.2° | 120.1° |
| C15 | C1 | O1 | 118.5° | 120.0° |
| C1 | C15 | H9 | 119.8° | 120.0° |
| C2 | C1 | O1 | 121.2° | 120.0° |
| C1 | C2 | H11 | 120.2° | 119.9° |
| C1 | O1 | H10 | 109.5° | 114.0° |
| H1 | C4 | H2 | 109.4° | 109.5° |
| H1 | C4 | H3 | 109.5° | 109.4° |
| H2 | C4 | H3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C12 | C13 | C11 | 178.6° | 179.7° |
| O3 | C12 | C13 | C14 | 178.5° | 180.0° |
| O3 | C12 | C11 | C10 | 179.5° | 179.8° |
| O3 | C12 | C13 | H8 | 1.5° | 0.3° |
| O3 | C12 | C11 | H12 | 0.5° | 0.3° |
| C12 | C13 | C14 | H8 | 180.0° | 179.6° |
| C12 | C13 | C14 | C9 | 0.8° | 0.3° |
| C13 | C12 | C11 | C10 | 1.9° | 0.0° |
| C13 | C12 | C11 | H12 | 178.2° | 179.9° |
| C13 | C12 | O3 | H13 | 180.0° | 90.0° |
| C12 | C13 | C14 | H14 | 179.2° | 180.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.3° |
| C13 | C14 | C9 | H14 | 180.0° | 179.7° |
| C13 | C14 | C9 | C10 | 0.5° | 0.0° |
| C13 | C14 | C9 | C8 | 180.0° | 179.9° |
| C12 | C11 | C10 | H12 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 3.2° | 0.2° |
| C12 | C11 | C10 | H7 | 176.8° | 180.0° |
| C11 | C12 | C13 | H8 | 179.9° | 180.0° |
| C11 | C12 | O3 | H13 | 1.4° | 90.3° |
| C14 | C9 | C10 | C11 | 2.5° | 0.2° |
| C14 | C9 | C10 | C8 | 179.6° | 180.0° |
| C14 | C9 | C8 | C7 | 160.3° | 0.1° |
| C14 | C9 | C8 | H6 | 19.7° | 180.0° |
| C14 | C9 | C10 | H7 | 177.5° | 180.0° |
| C9 | C14 | C13 | H8 | 179.2° | 180.0° |
| C11 | C10 | C9 | H7 | 180.0° | 179.8° |
| C11 | C10 | C9 | C8 | 178.0° | 179.8° |
| C10 | C9 | C8 | C7 | 20.2° | 180.0° |
| C10 | C9 | C8 | H6 | 159.8° | 0.0° |
| C9 | C10 | C11 | H12 | 176.8° | 179.7° |
| C10 | C9 | C14 | H14 | 179.5° | 179.7° |
| C9 | C8 | C7 | H6 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 175.6° | 180.0° |
| C9 | C8 | C7 | H5 | 4.4° | 0.0° |
| C8 | C9 | C10 | H7 | 2.0° | 0.0° |
| C8 | C9 | C14 | H14 | 0.0° | 0.2° |
| C8 | C7 | C6 | H5 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 1.2° | 180.0° |
| C8 | C7 | C6 | C15 | 179.7° | 0.1° |
| C7 | C6 | C5 | C15 | 179.1° | 180.0° |
| C7 | C6 | C5 | C3 | 179.4° | 180.0° |
| C7 | C6 | C15 | C1 | 179.8° | 180.0° |
| C7 | C6 | C5 | H4 | 0.6° | 0.2° |
| C6 | C7 | C8 | H6 | 4.4° | 0.0° |
| C7 | C6 | C15 | H9 | 0.2° | 0.1° |
| C6 | C5 | C3 | H4 | 180.0° | 179.7° |
| C6 | C5 | C3 | O2 | 178.7° | 179.7° |
| C6 | C5 | C3 | C2 | 1.3° | 0.0° |
| C5 | C6 | C15 | C1 | 0.6° | 0.0° |
| C5 | C6 | C7 | H5 | 178.8° | 0.0° |
| C5 | C6 | C15 | H9 | 179.4° | 180.0° |
| C15 | C6 | C5 | C3 | 0.3° | 0.0° |
| C6 | C15 | C1 | H9 | 180.0° | 180.0° |
| C6 | C15 | C1 | C2 | 0.6° | 0.0° |
| C6 | C15 | C1 | O1 | 179.9° | 180.0° |
| C15 | C6 | C5 | H4 | 179.7° | 179.7° |
| C15 | C6 | C7 | H5 | 0.3° | 180.0° |
| C5 | C3 | O2 | C4 | 17.4° | 180.0° |
| C5 | C3 | O2 | C2 | 177.5° | 179.7° |
| C5 | C3 | C2 | C1 | 2.5° | 0.0° |
| C5 | C3 | C2 | H11 | 177.5° | 180.0° |
| C4 | O2 | C3 | C2 | 165.2° | 0.3° |
| O2 | C4 | H1 | H2 | 120.0° | 120.0° |
| O2 | C4 | H1 | H3 | 120.0° | 120.0° |
| O2 | C4 | H2 | H3 | 120.0° | 120.1° |
| O2 | C3 | C2 | C1 | 180.0° | 179.7° |
| C3 | O2 | C4 | H1 | 180.0° | 180.0° |
| C3 | O2 | C4 | H2 | 60.0° | 60.0° |
| C3 | O2 | C4 | H3 | 60.0° | 60.1° |
| O2 | C3 | C5 | H4 | 1.3° | 0.0° |
| O2 | C3 | C2 | H11 | 0.0° | 0.3° |
| C3 | C2 | C1 | C15 | 2.2° | 0.0° |
| C3 | C2 | C1 | H11 | 180.0° | 180.0° |
| C3 | C2 | C1 | O1 | 178.4° | 180.0° |
| C2 | C3 | C5 | H4 | 178.7° | 179.7° |
| C15 | C1 | C2 | O1 | 179.4° | 180.0° |
| C15 | C1 | O1 | H10 | 180.0° | 90.0° |
| C15 | C1 | C2 | H11 | 177.8° | 180.0° |
| C2 | C1 | C15 | H9 | 179.4° | 180.0° |
| C2 | C1 | O1 | H10 | 0.6° | 89.9° |
| O1 | C1 | C15 | H9 | 0.1° | 0.1° |
| O1 | C1 | C2 | H11 | 1.6° | 0.0° |
| H1 | C4 | H2 | H3 | 120.0° | 119.9° |
| H5 | C7 | C8 | H6 | 175.6° | 180.0° |
| H7 | C10 | C11 | H12 | 3.2° | 0.1° |
| H8 | C13 | C14 | H14 | 0.8° | 0.4° |
