9EG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| CL1 | C1 | sing | 1.74Å | 1.80Å | |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| O9 | C8 | doub | 1.22Å | 1.22Å | |
| C4 | N7 | sing | 1.40Å | 1.36Å | |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | N7 | sing | 1.35Å | 1.37Å | |
| C8 | N1 | sing | 1.35Å | 1.34Å | |
| C16 | C11 | sing | 1.39Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| CL3 | C14 | sing | 1.74Å | 1.81Å | |
| C14 | C13 | doub | 1.39Å | 1.37Å | Aromatic |
| C11 | N1 | sing | 1.40Å | 1.37Å | |
| C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | CL2 | sing | 1.74Å | 1.78Å | |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| N7 | H7 | sing | 0.97Å | 1.00Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C1 | 120.7° | 120.1° |
| C6 | C5 | C4 | 120.4° | 119.9° |
| C6 | C5 | H3 | 119.8° | 120.0° |
| C5 | C6 | H4 | 119.7° | 120.0° |
| C6 | C1 | CL1 | 119.0° | 120.0° |
| C6 | C1 | C2 | 119.8° | 120.1° |
| C1 | C6 | H4 | 119.6° | 120.0° |
| CL1 | C1 | C2 | 121.1° | 119.9° |
| C5 | C4 | N7 | 123.7° | 120.0° |
| C5 | C4 | C3 | 119.0° | 119.9° |
| C4 | C5 | H3 | 119.8° | 120.1° |
| C1 | C2 | C3 | 119.4° | 120.0° |
| C1 | C2 | H5 | 120.3° | 119.9° |
| O9 | C8 | N7 | 123.8° | 120.0° |
| O9 | C8 | N1 | 123.0° | 120.0° |
| N7 | C4 | C3 | 117.2° | 120.1° |
| C4 | N7 | C8 | 129.7° | 120.0° |
| C4 | N7 | H7 | 115.1° | 120.0° |
| C4 | C3 | C2 | 120.7° | 119.9° |
| C4 | C3 | H6 | 119.6° | 120.1° |
| C16 | C15 | C14 | 119.6° | 120.1° |
| C15 | C16 | C11 | 120.8° | 119.9° |
| C16 | C15 | H8 | 120.2° | 119.9° |
| C15 | C16 | H9 | 119.6° | 120.0° |
| C15 | C14 | CL3 | 121.2° | 120.0° |
| C15 | C14 | C13 | 119.9° | 120.1° |
| C14 | C15 | H8 | 120.2° | 120.0° |
| N7 | C8 | N1 | 113.1° | 120.0° |
| C8 | N7 | H7 | 115.1° | 120.0° |
| C8 | N1 | C11 | 128.5° | 120.0° |
| C8 | N1 | H2 | 115.7° | 120.0° |
| C16 | C11 | N1 | 127.0° | 120.0° |
| C16 | C11 | C12 | 118.0° | 120.0° |
| C11 | C16 | H9 | 119.6° | 120.0° |
| C3 | C2 | H5 | 120.3° | 120.0° |
| C2 | C3 | H6 | 119.7° | 120.0° |
| CL3 | C14 | C13 | 118.9° | 120.0° |
| C14 | C13 | C12 | 121.5° | 120.0° |
| C14 | C13 | CL2 | 119.6° | 119.9° |
| N1 | C11 | C12 | 114.9° | 120.0° |
| C11 | N1 | H2 | 115.7° | 120.0° |
| C11 | C12 | C13 | 120.2° | 119.9° |
| C11 | C12 | H1 | 119.9° | 120.1° |
| C12 | C13 | CL2 | 118.8° | 120.0° |
| C13 | C12 | H1 | 119.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C1 | H4 | 180.0° | 180.0° |
| C5 | C6 | C1 | CL1 | 178.9° | 180.0° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 1.7° | 0.0° |
| C6 | C5 | C4 | N7 | 176.7° | 180.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.3° |
| C6 | C1 | CL1 | C2 | 177.2° | 180.0° |
| C1 | C6 | C5 | C4 | 0.5° | 0.0° |
| C6 | C1 | C2 | C3 | 2.2° | 0.3° |
| C1 | C6 | C5 | H3 | 179.5° | 180.0° |
| C6 | C1 | C2 | H5 | 177.8° | 180.0° |
| CL1 | C1 | C2 | C3 | 179.4° | 179.7° |
| CL1 | C1 | C6 | H4 | 1.1° | 0.0° |
| CL1 | C1 | C2 | H5 | 0.6° | 0.0° |
| C5 | C4 | N7 | C3 | 176.5° | 179.7° |
| C5 | C4 | N7 | C8 | 22.7° | 146.7° |
| C5 | C4 | C3 | C2 | 0.4° | 0.6° |
| C4 | C5 | C6 | H4 | 179.5° | 180.0° |
| C5 | C4 | C3 | H6 | 179.6° | 179.8° |
| C5 | C4 | N7 | H7 | 157.3° | 33.4° |
| C1 | C2 | C3 | C4 | 1.5° | 0.6° |
| C1 | C2 | C3 | H5 | 180.0° | 179.7° |
| C2 | C1 | C6 | H4 | 178.3° | 180.0° |
| C1 | C2 | C3 | H6 | 178.5° | 179.8° |
| O9 | C8 | N7 | C4 | 0.0° | 5.2° |
| O9 | C8 | N7 | N1 | 179.9° | 180.0° |
| O9 | C8 | N1 | C11 | 1.7° | 5.2° |
| O9 | C8 | N1 | H2 | 178.3° | 174.8° |
| O9 | C8 | N7 | H7 | 180.0° | 174.8° |
| C4 | N7 | C8 | H7 | 180.0° | 179.9° |
| C4 | N7 | C8 | N1 | 179.9° | 174.8° |
| N7 | C4 | C3 | C2 | 176.4° | 179.7° |
| N7 | C4 | C5 | H3 | 3.4° | 0.0° |
| N7 | C4 | C3 | H6 | 3.6° | 0.1° |
| C3 | C4 | N7 | C8 | 153.8° | 33.0° |
| C4 | C3 | C2 | H6 | 180.0° | 179.6° |
| C3 | C4 | C5 | H3 | 179.8° | 179.7° |
| C4 | C3 | C2 | H5 | 178.5° | 179.7° |
| C3 | C4 | N7 | H7 | 26.2° | 146.9° |
| C16 | C15 | C14 | H8 | 180.0° | 179.7° |
| C15 | C16 | C11 | H9 | 180.0° | 179.8° |
| C16 | C15 | C14 | CL3 | 179.9° | 179.7° |
| C16 | C15 | C14 | C13 | 0.1° | 0.3° |
| C15 | C16 | C11 | N1 | 178.7° | 180.0° |
| C15 | C16 | C11 | C12 | 2.0° | 0.0° |
| C14 | C15 | C16 | C11 | 1.2° | 0.3° |
| C15 | C14 | CL3 | C13 | 179.7° | 180.0° |
| C15 | C14 | C13 | C12 | 0.7° | 0.0° |
| C15 | C14 | C13 | CL2 | 179.5° | 180.0° |
| C14 | C15 | C16 | H9 | 178.7° | 180.0° |
| N7 | C8 | N1 | C11 | 178.4° | 174.8° |
| N7 | C8 | N1 | H2 | 1.6° | 5.2° |
| C8 | N1 | C11 | C16 | 13.4° | 33.1° |
| C8 | N1 | C11 | H2 | 180.0° | 180.0° |
| C8 | N1 | C11 | C12 | 163.4° | 146.9° |
| N1 | C8 | N7 | H7 | 0.1° | 5.1° |
| C16 | C11 | N1 | C12 | 176.8° | 180.0° |
| C16 | C11 | C12 | C13 | 1.5° | 0.3° |
| C16 | C11 | C12 | H1 | 178.5° | 180.0° |
| C16 | C11 | N1 | H2 | 166.6° | 146.9° |
| C11 | C16 | C15 | H8 | 178.8° | 180.0° |
| CL3 | C14 | C13 | C12 | 179.6° | 180.0° |
| CL3 | C14 | C13 | CL2 | 0.2° | 0.0° |
| CL3 | C14 | C15 | H8 | 0.1° | 0.0° |
| C14 | C13 | C12 | C11 | 0.2° | 0.3° |
| C14 | C13 | C12 | CL2 | 179.8° | 180.0° |
| C14 | C13 | C12 | H1 | 179.8° | 180.0° |
| C13 | C14 | C15 | H8 | 179.8° | 180.0° |
| N1 | C11 | C12 | C13 | 178.6° | 179.7° |
| N1 | C11 | C12 | H1 | 1.4° | 0.0° |
| N1 | C11 | C16 | H9 | 1.2° | 0.3° |
| C11 | C12 | C13 | H1 | 180.0° | 179.7° |
| C11 | C12 | C13 | CL2 | 179.7° | 179.7° |
| C12 | C11 | N1 | H2 | 16.6° | 33.1° |
| C12 | C11 | C16 | H9 | 177.9° | 179.7° |
| CL2 | C13 | C12 | H1 | 0.3° | 0.0° |
| H3 | C5 | C6 | H4 | 0.5° | 0.0° |
| H5 | C2 | C3 | H6 | 1.5° | 0.0° |
| H8 | C15 | C16 | H9 | 1.2° | 0.3° |
