4NA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.44Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.43Å | Aromatic |
| C1 | O28 | sing | 1.36Å | 1.39Å | |
| C2 | C3 | sing | 1.41Å | 1.46Å | Aromatic |
| C2 | CL27 | sing | 1.74Å | 1.75Å | |
| C3 | C4 | sing | 1.42Å | 1.49Å | Aromatic |
| C3 | C9 | doub | 1.41Å | 1.44Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.42Å | Aromatic |
| C4 | C12 | doub | 1.40Å | 1.44Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.43Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | sing | 1.36Å | 1.43Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | doub | 1.41Å | 1.45Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.38Å | 1.45Å | Aromatic |
| C11 | C16 | sing | 1.48Å | 1.53Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | sing | 1.39Å | 1.44Å | Aromatic |
| C16 | C21 | doub | 1.39Å | 1.45Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.43Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.39Å | 1.43Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | doub | 1.39Å | 1.43Å | Aromatic |
| C19 | O26 | sing | 1.36Å | 1.39Å | |
| C20 | C21 | sing | 1.38Å | 1.43Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| O26 | H26 | sing | 0.97Å | 0.95Å | |
| O28 | H28 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.9° | 120.8° |
| C2 | C1 | O28 | 122.8° | 119.6° |
| C1 | C2 | C3 | 120.2° | 119.5° |
| C1 | C2 | CL27 | 116.4° | 120.2° |
| C6 | C1 | O28 | 117.2° | 119.6° |
| C1 | C6 | C5 | 121.2° | 120.9° |
| C1 | C6 | H6 | 119.4° | 119.6° |
| C1 | O28 | H28 | 109.5° | 106.8° |
| C3 | C2 | CL27 | 123.5° | 120.2° |
| C2 | C3 | C4 | 118.4° | 119.4° |
| C2 | C3 | C9 | 123.3° | 121.0° |
| C4 | C3 | C9 | 118.3° | 119.7° |
| C3 | C4 | C5 | 119.3° | 119.5° |
| C3 | C4 | C12 | 120.3° | 119.4° |
| C3 | C9 | C10 | 120.2° | 120.0° |
| C3 | C9 | H9 | 119.9° | 120.0° |
| C5 | C4 | C12 | 120.4° | 121.0° |
| C4 | C5 | C6 | 121.0° | 119.9° |
| C4 | C5 | H5 | 119.5° | 120.1° |
| C4 | C12 | C11 | 121.0° | 119.5° |
| C4 | C12 | H12 | 119.5° | 120.2° |
| C6 | C5 | H5 | 119.5° | 120.0° |
| C5 | C6 | H6 | 119.4° | 119.5° |
| C10 | C9 | H9 | 119.9° | 120.0° |
| C9 | C10 | C11 | 122.4° | 120.9° |
| C9 | C10 | H10 | 118.8° | 119.6° |
| C11 | C10 | H10 | 118.8° | 119.5° |
| C10 | C11 | C12 | 117.8° | 120.5° |
| C10 | C11 | C16 | 120.2° | 119.7° |
| C12 | C11 | C16 | 121.9° | 119.8° |
| C11 | C12 | H12 | 119.5° | 120.3° |
| C11 | C16 | C17 | 120.6° | 120.0° |
| C11 | C16 | C21 | 121.3° | 120.1° |
| C17 | C16 | C21 | 118.1° | 119.9° |
| C16 | C17 | C18 | 121.0° | 119.9° |
| C16 | C17 | H17 | 119.5° | 120.1° |
| C16 | C21 | C20 | 121.0° | 119.9° |
| C16 | C21 | H21 | 119.5° | 120.0° |
| C18 | C17 | H17 | 119.5° | 120.0° |
| C17 | C18 | C19 | 119.8° | 120.1° |
| C17 | C18 | H18 | 120.1° | 120.0° |
| C19 | C18 | H18 | 120.1° | 120.0° |
| C18 | C19 | C20 | 120.8° | 120.1° |
| C18 | C19 | O26 | 119.0° | 119.9° |
| C20 | C19 | O26 | 120.2° | 119.9° |
| C19 | C20 | C21 | 119.3° | 120.1° |
| C19 | C20 | H20 | 120.3° | 120.0° |
| C19 | O26 | H26 | 109.5° | 106.8° |
| C21 | C20 | H20 | 120.3° | 119.9° |
| C20 | C21 | H21 | 119.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O28 | 179.2° | 179.9° |
| C1 | C2 | C3 | CL27 | 178.7° | 180.0° |
| C1 | C2 | C3 | C4 | 1.6° | 0.0° |
| C1 | C2 | C3 | C9 | 179.7° | 180.0° |
| C2 | C1 | C6 | C5 | 0.9° | 0.1° |
| C2 | C1 | C6 | H6 | 179.1° | 180.0° |
| C2 | C1 | O28 | H28 | 36.9° | 90.0° |
| C6 | C1 | C2 | C3 | 1.2° | 0.0° |
| C6 | C1 | C2 | CL27 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 1.0° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 179.0° | 180.0° |
| C6 | C1 | O28 | H28 | 144.0° | 90.0° |
| O28 | C1 | C2 | C3 | 179.7° | 180.0° |
| O28 | C1 | C2 | CL27 | 0.9° | 0.0° |
| O28 | C1 | C6 | C5 | 179.9° | 180.0° |
| O28 | C1 | C6 | H6 | 0.1° | 0.1° |
| C2 | C3 | C4 | C9 | 178.2° | 180.0° |
| C2 | C3 | C4 | C5 | 1.7° | 0.1° |
| C2 | C3 | C4 | C12 | 179.8° | 179.7° |
| C2 | C3 | C9 | C10 | 179.5° | 180.0° |
| C2 | C3 | C9 | H9 | 0.5° | 0.1° |
| CL27 | C2 | C3 | C4 | 179.7° | 180.0° |
| CL27 | C2 | C3 | C9 | 1.6° | 0.0° |
| C3 | C4 | C5 | C12 | 178.6° | 179.6° |
| C3 | C4 | C5 | C6 | 1.4° | 0.0° |
| C3 | C4 | C5 | H5 | 178.7° | 180.0° |
| C4 | C3 | C9 | C10 | 1.3° | 0.0° |
| C4 | C3 | C9 | H9 | 178.6° | 179.9° |
| C3 | C4 | C12 | C11 | 1.3° | 0.6° |
| C3 | C4 | C12 | H12 | 178.7° | 179.7° |
| C9 | C3 | C4 | C5 | 179.9° | 180.0° |
| C9 | C3 | C4 | C12 | 1.6° | 0.3° |
| C3 | C9 | C10 | H9 | 180.0° | 179.9° |
| C3 | C9 | C10 | C11 | 0.9° | 0.0° |
| C3 | C9 | C10 | H10 | 179.1° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.0° | 180.0° |
| C5 | C4 | C12 | C11 | 179.8° | 179.8° |
| C5 | C4 | C12 | H12 | 0.2° | 0.0° |
| C12 | C4 | C5 | C6 | 179.9° | 179.7° |
| C12 | C4 | C5 | H5 | 0.1° | 0.3° |
| C4 | C12 | C11 | C10 | 0.8° | 0.5° |
| C4 | C12 | C11 | H12 | 180.0° | 179.7° |
| C4 | C12 | C11 | C16 | 179.1° | 179.7° |
| H5 | C5 | C6 | H6 | 1.0° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.6° | 0.2° |
| C9 | C10 | C11 | C16 | 179.3° | 180.0° |
| H9 | C9 | C10 | C11 | 179.1° | 180.0° |
| H9 | C9 | C10 | H10 | 0.9° | 0.1° |
| C10 | C11 | C12 | C16 | 179.8° | 179.8° |
| C10 | C11 | C12 | H12 | 179.2° | 179.7° |
| C10 | C11 | C16 | C17 | 27.3° | 140.1° |
| C10 | C11 | C16 | C21 | 151.9° | 40.0° |
| H10 | C10 | C11 | C12 | 179.4° | 179.7° |
| H10 | C10 | C11 | C16 | 0.8° | 0.0° |
| C12 | C11 | C16 | C17 | 152.9° | 39.7° |
| C12 | C11 | C16 | C21 | 27.9° | 140.2° |
| C16 | C11 | C12 | H12 | 0.9° | 0.1° |
| C11 | C16 | C17 | C21 | 179.2° | 179.9° |
| C11 | C16 | C17 | C18 | 179.3° | 179.8° |
| C11 | C16 | C17 | H17 | 0.7° | 0.0° |
| C11 | C16 | C21 | C20 | 179.3° | 180.0° |
| C11 | C16 | C21 | H21 | 0.7° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.8° |
| C16 | C17 | C18 | C19 | 0.1° | 0.5° |
| C16 | C17 | C18 | H18 | 180.0° | 180.0° |
| C17 | C16 | C21 | C20 | 0.1° | 0.1° |
| C17 | C16 | C21 | H21 | 179.9° | 179.9° |
| C21 | C16 | C17 | C18 | 0.1° | 0.3° |
| C21 | C16 | C17 | H17 | 179.9° | 180.0° |
| C16 | C21 | C20 | C19 | 0.1° | 0.1° |
| C16 | C21 | C20 | H21 | 180.0° | 180.0° |
| C16 | C21 | C20 | H20 | 179.9° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.6° |
| C17 | C18 | C19 | C20 | 0.0° | 0.5° |
| C17 | C18 | C19 | O26 | 180.0° | 179.8° |
| H17 | C17 | C18 | C19 | 179.9° | 179.8° |
| H17 | C17 | C18 | H18 | 0.0° | 0.2° |
| C18 | C19 | C20 | O26 | 180.0° | 179.7° |
| C18 | C19 | C20 | C21 | 0.0° | 0.3° |
| C18 | C19 | C20 | H20 | 180.0° | 179.8° |
| C18 | C19 | O26 | H26 | 171.5° | 90.2° |
| H18 | C18 | C19 | C20 | 180.0° | 179.9° |
| H18 | C18 | C19 | O26 | 0.0° | 0.2° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | H21 | 180.0° | 179.9° |
| C20 | C19 | O26 | H26 | 8.5° | 90.0° |
| O26 | C19 | C20 | C21 | 180.0° | 180.0° |
| O26 | C19 | C20 | H20 | 0.0° | 0.0° |
| H20 | C20 | C21 | H21 | 0.1° | 0.0° |
