M6I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C9 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C10 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.40Å | 1.42Å | |
| O | C5 | doub | 1.21Å | 1.23Å | |
| N1 | C5 | sing | 1.35Å | 1.37Å | |
| CL | C | sing | 1.74Å | 1.74Å | |
| C5 | N | sing | 1.35Å | 1.37Å | |
| C11 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| N | C4 | sing | 1.40Å | 1.41Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | N2 | C10 | 117.4° | 121.8° |
| N2 | C9 | C8 | 123.4° | 120.9° |
| N2 | C9 | H5 | 118.3° | 119.6° |
| N2 | C10 | C6 | 123.5° | 120.6° |
| N2 | C10 | H4 | 118.2° | 119.6° |
| C9 | C8 | C7 | 118.5° | 119.2° |
| C9 | C8 | H3 | 120.8° | 120.4° |
| C8 | C9 | H5 | 118.3° | 119.5° |
| C10 | C6 | C7 | 117.7° | 119.1° |
| C10 | C6 | N1 | 120.5° | 120.5° |
| C6 | C10 | H4 | 118.2° | 119.7° |
| C8 | C7 | C6 | 119.4° | 118.4° |
| C8 | C7 | H2 | 120.3° | 120.8° |
| C7 | C8 | H3 | 120.7° | 120.4° |
| C7 | C6 | N1 | 121.6° | 120.5° |
| C6 | C7 | H2 | 120.3° | 120.9° |
| C6 | N1 | C5 | 125.1° | 120.0° |
| C6 | N1 | H1 | 117.4° | 120.0° |
| O | C5 | N1 | 123.0° | 120.0° |
| O | C5 | N | 123.1° | 120.0° |
| N1 | C5 | N | 113.8° | 119.9° |
| C5 | N1 | H1 | 117.5° | 120.1° |
| CL | C | C11 | 118.8° | 120.0° |
| CL | C | C1 | 119.2° | 120.0° |
| C5 | N | C4 | 124.1° | 120.0° |
| C5 | N | H6 | 117.9° | 120.0° |
| C | C11 | C4 | 118.7° | 119.9° |
| C11 | C | C1 | 122.0° | 120.0° |
| C | C11 | H8 | 120.6° | 120.0° |
| C11 | C4 | N | 117.5° | 120.0° |
| C11 | C4 | C3 | 120.1° | 119.9° |
| C4 | C11 | H8 | 120.6° | 120.1° |
| C | C1 | C2 | 118.7° | 120.2° |
| C | C1 | H7 | 120.6° | 119.9° |
| N | C4 | C3 | 121.2° | 120.0° |
| C4 | N | H6 | 118.0° | 120.0° |
| C4 | C3 | C2 | 119.9° | 119.9° |
| C4 | C3 | H10 | 120.1° | 120.0° |
| C1 | C2 | C3 | 120.4° | 120.1° |
| C2 | C1 | H7 | 120.7° | 119.9° |
| C1 | C2 | H9 | 119.8° | 120.0° |
| C3 | C2 | H9 | 119.8° | 119.9° |
| C2 | C3 | H10 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C9 | C8 | H5 | 180.0° | 179.4° |
| C9 | N2 | C10 | C6 | 0.5° | 0.6° |
| N2 | C9 | C8 | C7 | 0.5° | 0.6° |
| N2 | C9 | C8 | H3 | 179.4° | 179.5° |
| C9 | N2 | C10 | H4 | 179.5° | 179.5° |
| C10 | N2 | C9 | C8 | 0.6° | 0.9° |
| N2 | C10 | C6 | H4 | 180.0° | 179.9° |
| N2 | C10 | C6 | C7 | 1.6° | 0.0° |
| N2 | C10 | C6 | N1 | 172.4° | 179.7° |
| C10 | N2 | C9 | H5 | 179.4° | 179.7° |
| C9 | C8 | C7 | H3 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.7° | 0.1° |
| C9 | C8 | C7 | H2 | 179.3° | 180.0° |
| C10 | C6 | C7 | C8 | 1.6° | 0.2° |
| C10 | C6 | C7 | N1 | 174.0° | 179.7° |
| C10 | C6 | N1 | C5 | 70.5° | 145.3° |
| C10 | C6 | N1 | H1 | 109.5° | 35.0° |
| C10 | C6 | C7 | H2 | 178.3° | 179.8° |
| C8 | C7 | C6 | H2 | 180.0° | 180.0° |
| C8 | C7 | C6 | N1 | 172.3° | 180.0° |
| C7 | C8 | C9 | H5 | 179.5° | 180.0° |
| C7 | C6 | N1 | C5 | 103.3° | 34.9° |
| C7 | C6 | N1 | H1 | 76.7° | 144.7° |
| C6 | C7 | C8 | H3 | 179.4° | 179.9° |
| C7 | C6 | C10 | H4 | 178.4° | 179.9° |
| C6 | N1 | C5 | O | 1.3° | 4.4° |
| C6 | N1 | C5 | H1 | 180.0° | 179.7° |
| C6 | N1 | C5 | N | 178.4° | 175.6° |
| N1 | C6 | C7 | H2 | 7.7° | 0.0° |
| N1 | C6 | C10 | H4 | 7.6° | 0.2° |
| O | C5 | N1 | N | 179.7° | 180.0° |
| O | C5 | N | C4 | 8.2° | 4.6° |
| O | C5 | N1 | H1 | 178.7° | 175.3° |
| O | C5 | N | H6 | 171.8° | 175.4° |
| N1 | C5 | N | C4 | 172.1° | 175.4° |
| N1 | C5 | N | H6 | 7.8° | 4.6° |
| CL | C | C11 | C1 | 179.5° | 180.0° |
| CL | C | C11 | C4 | 179.6° | 180.0° |
| CL | C | C1 | C2 | 176.8° | 179.7° |
| CL | C | C1 | H7 | 3.2° | 0.3° |
| CL | C | C11 | H8 | 0.4° | 0.0° |
| C5 | N | C4 | C11 | 78.1° | 144.6° |
| C5 | N | C4 | H6 | 180.0° | 180.0° |
| C5 | N | C4 | C3 | 89.1° | 35.1° |
| N | C5 | N1 | H1 | 1.6° | 4.7° |
| C | C11 | C4 | H8 | 180.0° | 180.0° |
| C | C11 | C4 | N | 162.8° | 179.7° |
| C | C11 | C4 | C3 | 4.6° | 0.0° |
| C11 | C | C1 | C2 | 2.7° | 0.3° |
| C11 | C | C1 | H7 | 177.3° | 179.7° |
| C4 | C11 | C | C1 | 0.9° | 0.0° |
| C11 | C4 | N | C3 | 167.2° | 179.7° |
| C11 | C4 | C3 | C2 | 4.7° | 0.3° |
| C11 | C4 | N | H6 | 101.9° | 35.4° |
| C11 | C4 | C3 | H10 | 175.3° | 179.7° |
| C | C1 | C2 | H7 | 180.0° | 179.5° |
| C | C1 | C2 | C3 | 2.6° | 0.5° |
| C1 | C | C11 | H8 | 179.1° | 180.0° |
| C | C1 | C2 | H9 | 177.4° | 179.5° |
| N | C4 | C3 | C2 | 162.2° | 180.0° |
| N | C4 | C11 | H8 | 17.2° | 0.3° |
| N | C4 | C3 | H10 | 17.8° | 0.0° |
| C4 | C3 | C2 | C1 | 1.0° | 0.5° |
| C4 | C3 | C2 | H10 | 180.0° | 180.0° |
| C3 | C4 | N | H6 | 90.9° | 144.9° |
| C3 | C4 | C11 | H8 | 175.4° | 180.0° |
| C4 | C3 | C2 | H9 | 179.0° | 179.5° |
| C1 | C2 | C3 | H9 | 180.0° | 180.0° |
| C1 | C2 | C3 | H10 | 179.0° | 179.5° |
| C3 | C2 | C1 | H7 | 177.4° | 180.0° |
| H2 | C7 | C8 | H3 | 0.6° | 0.1° |
| H3 | C8 | C9 | H5 | 0.5° | 0.1° |
| H7 | C1 | C2 | H9 | 2.6° | 0.0° |
| H9 | C2 | C3 | H10 | 1.0° | 0.6° |
