KJG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| O2 | C5 | doub | 1.22Å | 1.26Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C4 | sing | 1.48Å | 1.49Å | |
| C5 | C4 | sing | 1.48Å | 1.47Å | |
| C5 | C | sing | 1.48Å | 1.50Å | |
| C4 | C3 | doub | 1.36Å | 1.37Å | |
| O | C | sing | 1.35Å | 1.32Å | |
| C | C1 | doub | 1.36Å | 1.37Å | |
| C3 | O3 | sing | 1.35Å | 1.33Å | |
| C3 | C2 | sing | 1.48Å | 1.49Å | |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.48Å | 1.45Å | |
| C1 | C12 | sing | 1.48Å | 1.49Å | |
| C2 | O1 | doub | 1.21Å | 1.26Å | |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| O | H1 | sing | 0.97Å | 0.95Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| O3 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 120.4° | 120.2° |
| C8 | C9 | C10 | 119.7° | 120.3° |
| C9 | C8 | H10 | 119.8° | 119.9° |
| C8 | C9 | H11 | 120.2° | 119.9° |
| C8 | C7 | C6 | 120.5° | 119.8° |
| C8 | C7 | H9 | 119.8° | 120.0° |
| C7 | C8 | H10 | 119.8° | 120.0° |
| C9 | C10 | C11 | 120.4° | 120.1° |
| C9 | C10 | H2 | 119.8° | 120.0° |
| C10 | C9 | H11 | 120.2° | 119.8° |
| C7 | C6 | C11 | 118.6° | 119.7° |
| C7 | C6 | C4 | 120.9° | 120.1° |
| C6 | C7 | H9 | 119.8° | 120.1° |
| O2 | C5 | C4 | 123.5° | 120.0° |
| O2 | C5 | C | 118.6° | 120.0° |
| C10 | C11 | C6 | 120.5° | 119.9° |
| C11 | C10 | H2 | 119.8° | 119.9° |
| C10 | C11 | H3 | 119.7° | 120.1° |
| C11 | C6 | C4 | 120.5° | 120.2° |
| C6 | C11 | H3 | 119.8° | 120.0° |
| C6 | C4 | C5 | 119.7° | 120.0° |
| C6 | C4 | C3 | 121.7° | 120.0° |
| C4 | C5 | C | 117.8° | 120.0° |
| C5 | C4 | C3 | 118.5° | 120.0° |
| C5 | C | O | 116.0° | 120.0° |
| C5 | C | C1 | 123.0° | 120.0° |
| C4 | C3 | O3 | 121.3° | 120.0° |
| C4 | C3 | C2 | 123.2° | 120.0° |
| O | C | C1 | 121.0° | 120.0° |
| C | O | H1 | 109.5° | 114.0° |
| C | C1 | C2 | 118.8° | 120.0° |
| C | C1 | C12 | 122.2° | 120.0° |
| O3 | C3 | C2 | 115.4° | 120.0° |
| C3 | O3 | H12 | 109.5° | 114.0° |
| C3 | C2 | C1 | 118.6° | 120.0° |
| C3 | C2 | O1 | 118.3° | 120.0° |
| C16 | C17 | C12 | 120.5° | 119.8° |
| C17 | C16 | C15 | 120.3° | 120.2° |
| C17 | C16 | H7 | 119.8° | 119.9° |
| C16 | C17 | H8 | 119.7° | 120.1° |
| C17 | C12 | C1 | 120.5° | 120.2° |
| C17 | C12 | C13 | 118.7° | 119.7° |
| C12 | C17 | H8 | 119.8° | 120.0° |
| C2 | C1 | C12 | 118.9° | 120.0° |
| C1 | C2 | O1 | 123.1° | 120.0° |
| C1 | C12 | C13 | 120.7° | 120.1° |
| C16 | C15 | C14 | 119.7° | 120.3° |
| C16 | C15 | H6 | 120.1° | 119.8° |
| C15 | C16 | H7 | 119.9° | 119.9° |
| C12 | C13 | C14 | 120.4° | 119.8° |
| C12 | C13 | H4 | 119.8° | 120.1° |
| C15 | C14 | C13 | 120.3° | 120.1° |
| C15 | C14 | H5 | 119.8° | 119.9° |
| C14 | C15 | H6 | 120.1° | 119.8° |
| C14 | C13 | H4 | 119.8° | 120.1° |
| C13 | C14 | H5 | 119.8° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H10 | 180.0° | 179.5° |
| C8 | C9 | C10 | H11 | 180.0° | 179.5° |
| C9 | C8 | C7 | C6 | 1.1° | 0.2° |
| C8 | C9 | C10 | C11 | 0.3° | 0.5° |
| C8 | C9 | C10 | H2 | 179.7° | 179.7° |
| C9 | C8 | C7 | H9 | 178.9° | 179.8° |
| C7 | C8 | C9 | C10 | 0.4° | 0.5° |
| C8 | C7 | C6 | H9 | 180.0° | 180.0° |
| C8 | C7 | C6 | C11 | 1.1° | 0.0° |
| C8 | C7 | C6 | C4 | 176.5° | 180.0° |
| C7 | C8 | C9 | H11 | 179.6° | 180.0° |
| C9 | C10 | C11 | H2 | 180.0° | 179.8° |
| C9 | C10 | C11 | C6 | 0.3° | 0.3° |
| C9 | C10 | C11 | H3 | 179.7° | 179.8° |
| C10 | C9 | C8 | H10 | 179.6° | 180.0° |
| C7 | C6 | C11 | C10 | 0.4° | 0.0° |
| C7 | C6 | C11 | C4 | 177.6° | 180.0° |
| C7 | C6 | C4 | C5 | 125.6° | 115.4° |
| C7 | C6 | C4 | C3 | 57.7° | 65.0° |
| C7 | C6 | C11 | H3 | 179.6° | 180.0° |
| C6 | C7 | C8 | H10 | 178.9° | 179.8° |
| O2 | C5 | C4 | C6 | 8.2° | 0.4° |
| O2 | C5 | C4 | C | 176.5° | 179.3° |
| O2 | C5 | C4 | C3 | 175.1° | 180.0° |
| O2 | C5 | C | O | 2.9° | 0.3° |
| O2 | C5 | C | C1 | 176.3° | 179.9° |
| C10 | C11 | C6 | H3 | 180.0° | 180.0° |
| C10 | C11 | C6 | C4 | 177.2° | 180.0° |
| C11 | C10 | C9 | H11 | 179.7° | 180.0° |
| C11 | C6 | C4 | C5 | 56.8° | 64.6° |
| C11 | C6 | C4 | C3 | 119.8° | 114.9° |
| C6 | C11 | C10 | H2 | 179.7° | 180.0° |
| C11 | C6 | C7 | H9 | 178.9° | 180.0° |
| C6 | C4 | C5 | C3 | 176.8° | 179.5° |
| C6 | C4 | C5 | C | 175.3° | 179.7° |
| C6 | C4 | C3 | O3 | 8.4° | 0.1° |
| C6 | C4 | C3 | C2 | 174.6° | 180.0° |
| C4 | C6 | C11 | H3 | 2.8° | 0.1° |
| C4 | C6 | C7 | H9 | 3.5° | 0.1° |
| C4 | C5 | C | O | 179.6° | 179.6° |
| C4 | C5 | C | C1 | 0.4° | 0.7° |
| C5 | C4 | C3 | O3 | 174.9° | 179.6° |
| C5 | C4 | C3 | C2 | 2.1° | 0.5° |
| C | C5 | C4 | C3 | 1.5° | 0.8° |
| C5 | C | O | C1 | 179.1° | 179.7° |
| C5 | C | C1 | C2 | 0.0° | 0.3° |
| C5 | C | C1 | C12 | 177.2° | 179.7° |
| C5 | C | O | H1 | 1.3° | 0.3° |
| C4 | C3 | O3 | C2 | 177.3° | 179.9° |
| C4 | C3 | C2 | C1 | 1.7° | 0.1° |
| C4 | C3 | C2 | O1 | 177.3° | 179.9° |
| C4 | C3 | O3 | H12 | 179.8° | 179.9° |
| O | C | C1 | C2 | 179.1° | 180.0° |
| O | C | C1 | C12 | 1.9° | 0.0° |
| C | C1 | C2 | C3 | 0.6° | 0.0° |
| C | C1 | C12 | C17 | 70.4° | 65.3° |
| C | C1 | C2 | C12 | 177.3° | 180.0° |
| C | C1 | C2 | O1 | 178.4° | 180.0° |
| C | C1 | C12 | C13 | 109.4° | 115.0° |
| C1 | C | O | H1 | 177.8° | 180.0° |
| O3 | C3 | C2 | C1 | 175.5° | 180.0° |
| O3 | C3 | C2 | O1 | 5.5° | 0.0° |
| C3 | C2 | C1 | O1 | 179.0° | 180.0° |
| C3 | C2 | C1 | C12 | 176.7° | 180.0° |
| C2 | C3 | O3 | H12 | 2.5° | 0.0° |
| C16 | C17 | C12 | H8 | 180.0° | 179.4° |
| C16 | C17 | C12 | C1 | 179.5° | 179.8° |
| C17 | C16 | C15 | H7 | 180.0° | 179.7° |
| C16 | C17 | C12 | C13 | 0.3° | 0.6° |
| C17 | C16 | C15 | C14 | 0.1° | 0.2° |
| C17 | C16 | C15 | H6 | 179.8° | 179.8° |
| C17 | C12 | C1 | C2 | 106.8° | 114.7° |
| C17 | C12 | C1 | C13 | 179.8° | 179.7° |
| C12 | C17 | C16 | C15 | 0.2° | 0.5° |
| C17 | C12 | C13 | C14 | 0.1° | 0.3° |
| C17 | C12 | C13 | H4 | 179.9° | 179.8° |
| C12 | C17 | C16 | H7 | 179.8° | 179.7° |
| C2 | C1 | C12 | C13 | 73.4° | 64.9° |
| C12 | C1 | C2 | O1 | 4.3° | 0.0° |
| C1 | C12 | C13 | C14 | 179.7° | 179.9° |
| C1 | C12 | C13 | H4 | 0.3° | 0.1° |
| C1 | C12 | C17 | H8 | 0.6° | 0.3° |
| C16 | C15 | C14 | H6 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.4° | 0.0° |
| C16 | C15 | C14 | H5 | 179.6° | 180.0° |
| C15 | C16 | C17 | H8 | 179.8° | 180.0° |
| C12 | C13 | C14 | C15 | 0.3° | 0.0° |
| C12 | C13 | C14 | H4 | 180.0° | 180.0° |
| C12 | C13 | C14 | H5 | 179.7° | 180.0° |
| C13 | C12 | C17 | H8 | 179.6° | 180.0° |
| C15 | C14 | C13 | H5 | 180.0° | 180.0° |
| C15 | C14 | C13 | H4 | 179.8° | 179.9° |
| C14 | C15 | C16 | H7 | 179.8° | 180.0° |
| C13 | C14 | C15 | H6 | 179.6° | 179.9° |
| H2 | C10 | C11 | H3 | 0.3° | 0.0° |
| H2 | C10 | C9 | H11 | 0.3° | 0.2° |
| H4 | C13 | C14 | H5 | 0.2° | 0.1° |
| H5 | C14 | C15 | H6 | 0.4° | 0.0° |
| H6 | C15 | C16 | H7 | 0.2° | 0.0° |
| H7 | C16 | C17 | H8 | 0.2° | 0.3° |
| H9 | C7 | C8 | H10 | 1.1° | 0.2° |
| H10 | C8 | C9 | H11 | 0.4° | 0.5° |
