MRW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | N5 | sing | 1.31Å | 1.35Å | Aromatic |
| O1 | C2 | sing | 1.36Å | 1.32Å | |
| C2 | C12 | doub | 1.41Å | 1.39Å | Aromatic |
| N5 | C6 | doub | 1.34Å | 1.35Å | Aromatic |
| C12 | C6 | sing | 1.42Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.41Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.36Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.39Å | Aromatic |
| C10 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | CL9 | sing | 1.74Å | 1.74Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C2 | 118.7° | 119.7° |
| C3 | C4 | N5 | 121.4° | 121.9° |
| C4 | C3 | H2 | 120.6° | 120.2° |
| C3 | C4 | H3 | 119.3° | 119.1° |
| C3 | C2 | O1 | 118.8° | 121.0° |
| C3 | C2 | C12 | 119.9° | 117.9° |
| C2 | C3 | H2 | 120.7° | 120.1° |
| C4 | N5 | C6 | 120.9° | 121.6° |
| N5 | C4 | H3 | 119.3° | 119.0° |
| O1 | C2 | C12 | 121.4° | 121.1° |
| C2 | O1 | H1 | 109.5° | 114.0° |
| C2 | C12 | C6 | 119.0° | 118.9° |
| C2 | C12 | C11 | 121.2° | 121.3° |
| N5 | C6 | C12 | 120.2° | 120.0° |
| N5 | C6 | C7 | 119.2° | 121.0° |
| C6 | C12 | C11 | 119.8° | 119.7° |
| C12 | C6 | C7 | 120.6° | 119.1° |
| C12 | C11 | C10 | 119.5° | 119.6° |
| C12 | C11 | H6 | 120.2° | 120.2° |
| C6 | C7 | C8 | 119.4° | 119.8° |
| C6 | C7 | H4 | 120.3° | 120.1° |
| C11 | C10 | C8 | 120.6° | 120.8° |
| C11 | C10 | H5 | 119.7° | 119.6° |
| C10 | C11 | H6 | 120.2° | 120.2° |
| C7 | C8 | C10 | 120.1° | 121.1° |
| C7 | C8 | CL9 | 119.3° | 119.5° |
| C8 | C7 | H4 | 120.3° | 120.2° |
| C10 | C8 | CL9 | 120.6° | 119.5° |
| C8 | C10 | H5 | 119.7° | 119.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C3 | C4 | N5 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | O1 | 179.6° | 180.0° |
| C4 | C3 | C2 | C12 | 0.2° | 0.3° |
| C3 | C4 | N5 | C6 | 0.0° | 0.0° |
| C2 | C3 | C4 | N5 | 0.0° | 0.0° |
| C3 | C2 | O1 | C12 | 179.8° | 179.7° |
| C3 | C2 | C12 | C6 | 0.3° | 0.6° |
| C3 | C2 | C12 | C11 | 179.8° | 179.7° |
| C3 | C2 | O1 | H1 | 180.0° | 89.7° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C4 | N5 | C6 | C12 | 0.0° | 0.3° |
| C4 | N5 | C6 | C7 | 179.9° | 179.9° |
| N5 | C4 | C3 | H2 | 180.0° | 179.9° |
| O1 | C2 | C12 | C6 | 179.5° | 179.8° |
| O1 | C2 | C12 | C11 | 0.3° | 0.7° |
| O1 | C2 | C3 | H2 | 0.4° | 0.1° |
| C2 | C12 | C6 | N5 | 0.2° | 0.6° |
| C2 | C12 | C6 | C11 | 179.9° | 179.1° |
| C2 | C12 | C6 | C7 | 179.9° | 179.6° |
| C2 | C12 | C11 | C10 | 179.9° | 179.7° |
| C12 | C2 | O1 | H1 | 0.2° | 90.0° |
| C12 | C2 | C3 | H2 | 179.8° | 179.8° |
| C2 | C12 | C11 | H6 | 0.1° | 0.6° |
| N5 | C6 | C12 | C7 | 179.9° | 179.8° |
| N5 | C6 | C12 | C11 | 179.9° | 179.7° |
| N5 | C6 | C7 | C8 | 180.0° | 180.0° |
| C6 | N5 | C4 | H3 | 180.0° | 180.0° |
| N5 | C6 | C7 | H4 | 0.0° | 0.1° |
| C6 | C12 | C11 | C10 | 0.0° | 0.6° |
| C12 | C6 | C7 | C8 | 0.1° | 0.2° |
| C12 | C6 | C7 | H4 | 179.9° | 179.7° |
| C6 | C12 | C11 | H6 | 180.0° | 179.7° |
| C11 | C12 | C6 | C7 | 0.0° | 0.5° |
| C12 | C11 | C10 | H6 | 180.0° | 179.7° |
| C12 | C11 | C10 | C8 | 0.1° | 0.4° |
| C12 | C11 | C10 | H5 | 179.9° | 179.7° |
| C6 | C7 | C8 | H4 | 180.0° | 179.9° |
| C6 | C7 | C8 | C10 | 0.2° | 0.0° |
| C6 | C7 | C8 | CL9 | 179.8° | 180.0° |
| C11 | C10 | C8 | C7 | 0.2° | 0.0° |
| C11 | C10 | C8 | H5 | 180.0° | 179.9° |
| C11 | C10 | C8 | CL9 | 179.8° | 179.9° |
| C7 | C8 | C10 | CL9 | 179.6° | 180.0° |
| C7 | C8 | C10 | H5 | 179.8° | 180.0° |
| C10 | C8 | C7 | H4 | 179.8° | 180.0° |
| C8 | C10 | C11 | H6 | 179.9° | 180.0° |
| CL9 | C8 | C7 | H4 | 0.2° | 0.0° |
| CL9 | C8 | C10 | H5 | 0.2° | 0.0° |
| H2 | C3 | C4 | H3 | 0.0° | 0.0° |
| H5 | C10 | C11 | H6 | 0.1° | 0.0° |
