KMC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| O3 | C12 | sing | 1.36Å | 1.36Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C3 | sing | 1.48Å | 1.47Å | |
| O1 | C2 | sing | 1.35Å | 1.38Å | |
| O1 | C3 | sing | 1.34Å | 1.37Å | |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.41Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.36Å | 1.36Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | C | sing | 1.47Å | 1.45Å | |
| C4 | C | sing | 1.42Å | 1.46Å | |
| C4 | O2 | sing | 1.36Å | 1.34Å | |
| C14 | O4 | sing | 1.36Å | 1.36Å | |
| C | O | doub | 1.22Å | 1.23Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| O4 | H4 | sing | 0.97Å | 0.95Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C10 | 120.4° | 120.1° |
| C9 | C8 | C7 | 119.7° | 120.4° |
| C8 | C9 | H6 | 119.8° | 120.0° |
| C9 | C8 | H7 | 120.1° | 119.8° |
| C9 | C10 | C5 | 120.3° | 119.8° |
| C9 | C10 | H5 | 119.8° | 120.1° |
| C10 | C9 | H6 | 119.8° | 119.9° |
| C8 | C7 | C6 | 120.4° | 120.1° |
| C7 | C8 | H7 | 120.1° | 119.8° |
| C8 | C7 | H8 | 119.8° | 119.9° |
| C10 | C5 | C6 | 118.8° | 119.7° |
| C10 | C5 | C3 | 120.1° | 120.1° |
| C5 | C10 | H5 | 119.8° | 120.1° |
| O3 | C12 | C11 | 120.0° | 119.7° |
| O3 | C12 | C13 | 119.1° | 119.6° |
| C12 | O3 | H3 | 109.5° | 114.0° |
| C12 | C11 | C2 | 118.6° | 120.0° |
| C11 | C12 | C13 | 121.0° | 120.7° |
| C12 | C11 | H9 | 120.7° | 119.9° |
| C11 | C2 | O1 | 116.6° | 120.7° |
| C11 | C2 | C1 | 122.3° | 119.4° |
| C2 | C11 | H9 | 120.7° | 120.0° |
| C7 | C6 | C5 | 120.3° | 119.9° |
| C7 | C6 | H1 | 119.9° | 120.1° |
| C6 | C7 | H8 | 119.8° | 120.0° |
| C6 | C5 | C3 | 121.0° | 120.2° |
| C5 | C6 | H1 | 119.8° | 120.0° |
| C5 | C3 | O1 | 110.3° | 118.7° |
| C5 | C3 | C4 | 128.8° | 118.8° |
| C2 | O1 | C3 | 120.9° | 122.3° |
| O1 | C2 | C1 | 121.0° | 119.9° |
| O1 | C3 | C4 | 120.7° | 122.4° |
| C12 | C13 | C14 | 119.8° | 120.1° |
| C12 | C13 | H10 | 120.1° | 120.0° |
| C2 | C1 | C14 | 117.5° | 120.2° |
| C2 | C1 | C | 119.6° | 118.5° |
| C3 | C4 | C | 121.4° | 119.5° |
| C3 | C4 | O2 | 121.4° | 120.2° |
| C13 | C14 | C1 | 120.7° | 119.5° |
| C13 | C14 | O4 | 117.9° | 120.2° |
| C14 | C13 | H10 | 120.1° | 119.9° |
| C14 | C1 | C | 122.8° | 121.2° |
| C1 | C14 | O4 | 121.1° | 120.2° |
| C1 | C | C4 | 116.1° | 117.4° |
| C1 | C | O | 123.5° | 121.3° |
| C | C4 | O2 | 117.1° | 120.3° |
| C4 | C | O | 120.3° | 121.3° |
| C4 | O2 | H2 | 109.5° | 114.0° |
| C14 | O4 | H4 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H6 | 180.0° | 179.8° |
| C9 | C8 | C7 | H7 | 180.0° | 179.7° |
| C8 | C9 | C10 | C5 | 0.6° | 0.0° |
| C9 | C8 | C7 | C6 | 0.2° | 0.5° |
| C8 | C9 | C10 | H5 | 179.4° | 180.0° |
| C9 | C8 | C7 | H8 | 179.8° | 180.0° |
| C10 | C9 | C8 | C7 | 0.0° | 0.3° |
| C9 | C10 | C5 | H5 | 180.0° | 179.9° |
| C9 | C10 | C5 | C6 | 0.9° | 0.0° |
| C9 | C10 | C5 | C3 | 175.9° | 179.7° |
| C10 | C9 | C8 | H7 | 179.9° | 179.9° |
| C8 | C7 | C6 | H8 | 180.0° | 179.5° |
| C8 | C7 | C6 | C5 | 0.1° | 0.6° |
| C8 | C7 | C6 | H1 | 179.9° | 179.5° |
| C7 | C8 | C9 | H6 | 179.9° | 179.9° |
| C10 | C5 | C6 | C7 | 0.6° | 0.3° |
| C10 | C5 | C6 | C3 | 176.8° | 179.7° |
| C10 | C5 | C3 | O1 | 24.5° | 132.1° |
| C10 | C5 | C3 | C4 | 149.9° | 47.7° |
| C10 | C5 | C6 | H1 | 179.4° | 179.8° |
| C5 | C10 | C9 | H6 | 179.4° | 179.8° |
| O3 | C12 | C11 | C13 | 179.2° | 179.9° |
| O3 | C12 | C11 | C2 | 179.3° | 180.0° |
| O3 | C12 | C13 | C14 | 179.9° | 180.0° |
| O3 | C12 | C11 | H9 | 0.6° | 0.0° |
| O3 | C12 | C13 | H10 | 0.1° | 0.0° |
| C12 | C11 | C2 | H9 | 180.0° | 180.0° |
| C12 | C11 | C2 | O1 | 178.0° | 180.0° |
| C12 | C11 | C2 | C1 | 0.9° | 0.0° |
| C11 | C12 | C13 | C14 | 0.9° | 0.1° |
| C11 | C12 | O3 | H3 | 180.0° | 90.0° |
| C11 | C12 | C13 | H10 | 179.1° | 180.0° |
| C11 | C2 | O1 | C1 | 178.8° | 180.0° |
| C11 | C2 | O1 | C3 | 179.5° | 180.0° |
| C2 | C11 | C12 | C13 | 1.5° | 0.0° |
| C11 | C2 | C1 | C14 | 3.6° | 0.0° |
| C11 | C2 | C1 | C | 177.5° | 179.8° |
| C7 | C6 | C5 | H1 | 180.0° | 179.9° |
| C7 | C6 | C5 | C3 | 176.2° | 180.0° |
| C6 | C7 | C8 | H7 | 179.8° | 179.8° |
| C6 | C5 | C3 | O1 | 152.3° | 47.6° |
| C6 | C5 | C3 | C4 | 33.4° | 132.6° |
| C6 | C5 | C10 | H5 | 179.1° | 179.9° |
| C5 | C6 | C7 | H8 | 179.9° | 180.0° |
| C5 | C3 | O1 | C2 | 171.7° | 180.0° |
| C5 | C3 | O1 | C4 | 174.9° | 179.8° |
| C5 | C3 | C4 | C | 170.0° | 180.0° |
| C5 | C3 | C4 | O2 | 13.1° | 0.0° |
| C3 | C5 | C6 | H1 | 3.9° | 0.0° |
| C3 | C5 | C10 | H5 | 4.1° | 0.2° |
| C2 | O1 | C3 | C4 | 3.2° | 0.2° |
| O1 | C2 | C1 | C14 | 175.2° | 180.0° |
| O1 | C2 | C1 | C | 3.7° | 0.3° |
| O1 | C2 | C11 | H9 | 2.1° | 0.0° |
| C3 | O1 | C2 | C1 | 0.7° | 0.1° |
| O1 | C3 | C4 | C | 3.9° | 0.2° |
| O1 | C3 | C4 | O2 | 173.1° | 179.8° |
| C12 | C13 | C14 | H10 | 180.0° | 180.0° |
| C12 | C13 | C14 | C1 | 1.9° | 0.0° |
| C12 | C13 | C14 | O4 | 172.2° | 179.7° |
| C13 | C12 | O3 | H3 | 0.8° | 90.1° |
| C13 | C12 | C11 | H9 | 178.6° | 179.9° |
| C2 | C1 | C14 | C13 | 4.1° | 0.0° |
| C2 | C1 | C14 | C | 178.9° | 179.7° |
| C2 | C1 | C | C4 | 2.9° | 0.2° |
| C2 | C1 | C14 | O4 | 169.8° | 179.7° |
| C2 | C1 | C | O | 174.6° | 179.7° |
| C1 | C2 | C11 | H9 | 179.1° | 180.0° |
| C3 | C4 | C | C1 | 0.8° | 0.0° |
| C3 | C4 | C | O2 | 177.1° | 180.0° |
| C3 | C4 | C | O | 178.4° | 180.0° |
| C3 | C4 | O2 | H2 | 177.7° | 180.0° |
| C13 | C14 | C1 | O4 | 173.9° | 179.7° |
| C13 | C14 | C1 | C | 177.1° | 179.7° |
| C13 | C14 | O4 | H4 | 175.6° | 89.7° |
| C14 | C1 | C | C4 | 175.9° | 180.0° |
| C14 | C1 | C | O | 6.5° | 0.0° |
| C1 | C14 | O4 | H4 | 10.3° | 90.0° |
| C1 | C14 | C13 | H10 | 178.1° | 180.0° |
| C1 | C | C4 | O | 177.6° | 180.0° |
| C1 | C | C4 | O2 | 176.3° | 180.0° |
| C | C1 | C14 | O4 | 9.1° | 0.0° |
| C | C4 | O2 | H2 | 0.6° | 0.0° |
| O2 | C4 | C | O | 1.4° | 0.1° |
| O4 | C14 | C13 | H10 | 7.9° | 0.3° |
| H1 | C6 | C7 | H8 | 0.1° | 0.0° |
| H5 | C10 | C9 | H6 | 0.6° | 0.2° |
| H6 | C9 | C8 | H7 | 0.1° | 0.3° |
| H7 | C8 | C7 | H8 | 0.2° | 0.3° |
