3WL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C6 | sing | 1.48Å | 1.47Å | |
| C7 | C6 | doub | 1.36Å | 1.35Å | |
| C7 | C8 | sing | 1.42Å | 1.44Å | |
| O | C8 | doub | 1.22Å | 1.24Å | |
| C6 | O1 | sing | 1.34Å | 1.37Å | |
| C8 | C9 | sing | 1.47Å | 1.46Å | |
| O1 | C14 | sing | 1.35Å | 1.38Å | |
| C9 | C14 | doub | 1.41Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| O4 | C10 | sing | 1.36Å | 1.36Å | |
| C14 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | O3 | sing | 1.36Å | 1.36Å | |
| C12 | O2 | sing | 1.36Å | 1.36Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| O2 | H5 | sing | 0.97Å | 0.95Å | |
| O3 | H6 | sing | 0.97Å | 0.95Å | |
| O4 | H7 | sing | 0.97Å | 0.95Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| C | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C5 | C4 | 120.4° | 120.1° |
| C5 | C | C1 | 119.8° | 120.3° |
| C | C5 | H2 | 119.8° | 119.9° |
| C5 | C | H10 | 120.1° | 119.8° |
| C5 | C4 | C3 | 120.4° | 119.9° |
| C5 | C4 | H1 | 119.8° | 120.1° |
| C4 | C5 | H2 | 119.8° | 120.0° |
| C | C1 | C2 | 120.3° | 120.2° |
| C | C1 | H9 | 119.9° | 119.9° |
| C1 | C | H10 | 120.1° | 119.9° |
| C4 | C3 | C2 | 118.7° | 119.7° |
| C4 | C3 | C6 | 120.6° | 120.2° |
| C3 | C4 | H1 | 119.8° | 120.1° |
| C1 | C2 | C3 | 120.5° | 119.8° |
| C1 | C2 | H8 | 119.7° | 120.1° |
| C2 | C1 | H9 | 119.8° | 120.0° |
| C2 | C3 | C6 | 120.6° | 120.2° |
| C3 | C2 | H8 | 119.8° | 120.1° |
| C3 | C6 | C7 | 126.6° | 118.7° |
| C3 | C6 | O1 | 111.7° | 118.7° |
| C6 | C7 | C8 | 122.4° | 119.5° |
| C7 | C6 | O1 | 121.7° | 122.6° |
| C6 | C7 | H3 | 118.8° | 120.2° |
| C7 | C8 | O | 122.3° | 121.3° |
| C7 | C8 | C9 | 115.2° | 117.4° |
| C8 | C7 | H3 | 118.8° | 120.3° |
| O | C8 | C9 | 122.6° | 121.3° |
| C6 | O1 | C14 | 119.8° | 122.3° |
| C8 | C9 | C14 | 119.7° | 118.5° |
| C8 | C9 | C10 | 122.4° | 121.2° |
| O1 | C14 | C9 | 121.3° | 119.8° |
| O1 | C14 | C13 | 116.3° | 120.8° |
| C14 | C9 | C10 | 117.9° | 120.3° |
| C9 | C14 | C13 | 122.4° | 119.5° |
| C9 | C10 | O4 | 121.5° | 120.3° |
| C9 | C10 | C11 | 120.1° | 119.4° |
| O4 | C10 | C11 | 118.4° | 120.3° |
| C10 | O4 | H7 | 109.5° | 114.0° |
| C14 | C13 | C12 | 119.1° | 120.1° |
| C14 | C13 | H4 | 120.4° | 120.0° |
| C10 | C11 | C12 | 120.0° | 120.1° |
| C10 | C11 | O3 | 119.2° | 119.9° |
| C13 | C12 | C11 | 120.6° | 120.6° |
| C13 | C12 | O2 | 120.6° | 119.7° |
| C12 | C13 | H4 | 120.5° | 119.9° |
| C12 | C11 | O3 | 120.9° | 120.0° |
| C11 | C12 | O2 | 118.8° | 119.7° |
| C11 | O3 | H6 | 109.5° | 113.9° |
| C12 | O2 | H5 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C5 | C4 | H2 | 180.0° | 180.0° |
| C5 | C | C1 | H10 | 180.0° | 179.5° |
| C | C5 | C4 | C3 | 0.0° | 0.0° |
| C5 | C | C1 | C2 | 0.0° | 0.7° |
| C | C5 | C4 | H1 | 180.0° | 179.7° |
| C5 | C | C1 | H9 | 180.0° | 179.7° |
| C4 | C5 | C | C1 | 0.0° | 0.5° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.1° | 0.2° |
| C5 | C4 | C3 | C6 | 180.0° | 179.8° |
| C4 | C5 | C | H10 | 179.9° | 180.0° |
| C | C1 | C2 | H9 | 180.0° | 179.5° |
| C | C1 | C2 | C3 | 0.0° | 0.5° |
| C1 | C | C5 | H2 | 180.0° | 179.5° |
| C | C1 | C2 | H8 | 180.0° | 179.5° |
| C4 | C3 | C2 | C1 | 0.0° | 0.0° |
| C4 | C3 | C2 | C6 | 179.9° | 180.0° |
| C4 | C3 | C6 | C7 | 19.0° | 179.7° |
| C4 | C3 | C6 | O1 | 161.0° | 0.0° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | H8 | 179.9° | 180.0° |
| C1 | C2 | C3 | H8 | 180.0° | 180.0° |
| C1 | C2 | C3 | C6 | 180.0° | 180.0° |
| C2 | C1 | C | H10 | 179.9° | 179.8° |
| C2 | C3 | C6 | C7 | 161.0° | 0.3° |
| C2 | C3 | C6 | O1 | 18.9° | 180.0° |
| C2 | C3 | C4 | H1 | 179.9° | 180.0° |
| C3 | C2 | C1 | H9 | 180.0° | 180.0° |
| C3 | C6 | C7 | O1 | 179.9° | 179.7° |
| C3 | C6 | C7 | C8 | 179.9° | 179.7° |
| C3 | C6 | O1 | C14 | 179.9° | 179.7° |
| C6 | C3 | C4 | H1 | 0.0° | 0.1° |
| C3 | C6 | C7 | H3 | 0.1° | 0.3° |
| C6 | C3 | C2 | H8 | 0.0° | 0.0° |
| C6 | C7 | C8 | H3 | 180.0° | 180.0° |
| C6 | C7 | C8 | O | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.0° | 0.0° |
| C7 | C6 | O1 | C14 | 0.0° | 0.0° |
| C7 | C8 | O | C9 | 179.9° | 180.0° |
| C8 | C7 | C6 | O1 | 0.0° | 0.0° |
| C7 | C8 | C9 | C14 | 0.1° | 0.0° |
| C7 | C8 | C9 | C10 | 180.0° | 180.0° |
| O | C8 | C9 | C14 | 180.0° | 180.0° |
| O | C8 | C9 | C10 | 0.1° | 0.0° |
| O | C8 | C7 | H3 | 0.0° | 0.0° |
| C6 | O1 | C14 | C9 | 0.1° | 0.0° |
| C6 | O1 | C14 | C13 | 180.0° | 180.0° |
| O1 | C6 | C7 | H3 | 180.0° | 180.0° |
| C8 | C9 | C14 | O1 | 0.1° | 0.0° |
| C8 | C9 | C14 | C10 | 179.9° | 180.0° |
| C8 | C9 | C10 | O4 | 0.1° | 0.1° |
| C8 | C9 | C14 | C13 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 179.9° | 180.0° |
| C9 | C8 | C7 | H3 | 180.0° | 180.0° |
| O1 | C14 | C9 | C13 | 179.9° | 179.9° |
| O1 | C14 | C9 | C10 | 180.0° | 180.0° |
| O1 | C14 | C13 | C12 | 180.0° | 180.0° |
| O1 | C14 | C13 | H4 | 0.0° | 0.0° |
| C14 | C9 | C10 | O4 | 180.0° | 180.0° |
| C14 | C9 | C10 | C11 | 0.0° | 0.0° |
| C9 | C14 | C13 | C12 | 0.1° | 0.1° |
| C9 | C14 | C13 | H4 | 179.9° | 180.0° |
| C9 | C10 | O4 | C11 | 180.0° | 180.0° |
| C10 | C9 | C14 | C13 | 0.1° | 0.0° |
| C9 | C10 | C11 | C12 | 0.0° | 0.0° |
| C9 | C10 | C11 | O3 | 179.9° | 180.0° |
| C9 | C10 | O4 | H7 | 0.1° | 90.0° |
| O4 | C10 | C11 | C12 | 180.0° | 179.9° |
| O4 | C10 | C11 | O3 | 0.0° | 0.0° |
| C14 | C13 | C12 | H4 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.0° | 0.0° |
| C14 | C13 | C12 | O2 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C10 | C11 | C12 | O3 | 179.9° | 179.9° |
| C10 | C11 | C12 | O2 | 180.0° | 179.9° |
| C10 | C11 | O3 | H6 | 180.0° | 90.0° |
| C11 | C10 | O4 | H7 | 180.0° | 89.9° |
| C13 | C12 | C11 | O2 | 180.0° | 180.0° |
| C13 | C12 | C11 | O3 | 179.9° | 180.0° |
| C13 | C12 | O2 | H5 | 180.0° | 90.0° |
| C11 | C12 | C13 | H4 | 180.0° | 180.0° |
| C11 | C12 | O2 | H5 | 0.0° | 90.0° |
| C12 | C11 | O3 | H6 | 0.1° | 90.1° |
| O3 | C11 | C12 | O2 | 0.1° | 0.0° |
| O2 | C12 | C13 | H4 | 0.0° | 0.1° |
| H1 | C4 | C5 | H2 | 0.0° | 0.3° |
| H2 | C5 | C | H10 | 0.1° | 0.0° |
| H8 | C2 | C1 | H9 | 0.0° | 0.0° |
| H9 | C1 | C | H10 | 0.1° | 0.2° |
