M50
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N | doub | 1.28Å | 1.37Å | Aromatic |
| N1 | C3 | sing | 1.32Å | 1.32Å | Aromatic |
| N | C2 | sing | 1.32Å | 1.33Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | N2 | sing | 1.40Å | 1.42Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| O | C5 | doub | 1.21Å | 1.23Å | |
| N2 | C5 | sing | 1.35Å | 1.35Å | |
| CL | C11 | sing | 1.74Å | 1.75Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | N1 | C3 | 119.7° | 122.3° |
| N1 | N | C2 | 119.6° | 122.4° |
| N1 | C3 | C4 | 123.8° | 119.7° |
| N1 | C3 | H11 | 118.1° | 120.2° |
| N | C2 | C1 | 122.7° | 119.9° |
| N | C2 | H12 | 118.6° | 120.1° |
| C3 | C4 | C1 | 116.3° | 117.9° |
| C3 | C4 | N2 | 123.7° | 121.1° |
| C4 | C3 | H11 | 118.1° | 120.1° |
| C2 | C1 | C4 | 118.0° | 117.9° |
| C2 | C1 | C | 120.1° | 121.1° |
| C1 | C2 | H12 | 118.7° | 120.0° |
| C1 | C4 | N2 | 120.1° | 121.0° |
| C4 | C1 | C | 121.9° | 121.1° |
| C4 | N2 | C5 | 126.8° | 120.0° |
| C4 | N2 | H7 | 116.6° | 120.1° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| O | C5 | N2 | 123.6° | 120.0° |
| O | C5 | C6 | 121.7° | 120.0° |
| N2 | C5 | C6 | 114.8° | 120.0° |
| C5 | N2 | H7 | 116.6° | 120.0° |
| CL | C11 | C12 | 118.9° | 120.0° |
| CL | C11 | C10 | 119.2° | 120.0° |
| C5 | C6 | C7 | 110.5° | 109.5° |
| C5 | C6 | H1 | 109.2° | 109.5° |
| C5 | C6 | H2 | 109.2° | 109.5° |
| C11 | C12 | C7 | 119.7° | 119.9° |
| C12 | C11 | C10 | 121.8° | 120.0° |
| C11 | C12 | H6 | 120.2° | 120.0° |
| C12 | C7 | C6 | 120.2° | 120.0° |
| C12 | C7 | C8 | 118.8° | 120.0° |
| C7 | C12 | H6 | 120.2° | 120.1° |
| C11 | C10 | C9 | 118.5° | 120.0° |
| C11 | C10 | H4 | 120.7° | 120.0° |
| C6 | C7 | C8 | 120.8° | 120.0° |
| C7 | C6 | H1 | 109.2° | 109.4° |
| C7 | C6 | H2 | 109.2° | 109.5° |
| C7 | C8 | C9 | 120.8° | 120.0° |
| C7 | C8 | H3 | 119.6° | 120.0° |
| C10 | C9 | C8 | 120.4° | 120.0° |
| C9 | C10 | H4 | 120.7° | 120.0° |
| C10 | C9 | H5 | 119.8° | 120.0° |
| C9 | C8 | H3 | 119.6° | 120.0° |
| C8 | C9 | H5 | 119.8° | 120.0° |
| H1 | C6 | H2 | 109.5° | 109.4° |
| H8 | C | H9 | 109.4° | 109.4° |
| H8 | C | H10 | 109.4° | 109.4° |
| H9 | C | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | N1 | C3 | C4 | 0.1° | 0.0° |
| N1 | N | C2 | C1 | 0.1° | 0.0° |
| N | N1 | C3 | H11 | 179.9° | 180.0° |
| N1 | N | C2 | H12 | 179.8° | 179.9° |
| C3 | N1 | N | C2 | 0.2° | 0.0° |
| N1 | C3 | C4 | H11 | 180.0° | 180.0° |
| N1 | C3 | C4 | C1 | 0.7° | 0.0° |
| N1 | C3 | C4 | N2 | 178.4° | 180.0° |
| N | C2 | C1 | H12 | 180.0° | 179.9° |
| N | C2 | C1 | C4 | 0.7° | 0.1° |
| N | C2 | C1 | C | 177.9° | 180.0° |
| C3 | C4 | C1 | C2 | 0.9° | 0.1° |
| C3 | C4 | C1 | N2 | 179.1° | 180.0° |
| C3 | C4 | C1 | C | 177.7° | 180.0° |
| C3 | C4 | N2 | C5 | 69.8° | 33.9° |
| C3 | C4 | N2 | H7 | 110.2° | 146.1° |
| C2 | C1 | C4 | C | 178.6° | 179.9° |
| C2 | C1 | C4 | N2 | 178.2° | 180.0° |
| C2 | C1 | C | H8 | 90.7° | 89.9° |
| C2 | C1 | C | H9 | 149.3° | 30.0° |
| C2 | C1 | C | H10 | 29.3° | 150.1° |
| C1 | C4 | N2 | C5 | 111.1° | 146.1° |
| C1 | C4 | N2 | H7 | 68.9° | 33.9° |
| C4 | C1 | C | H8 | 90.7° | 90.0° |
| C4 | C1 | C | H9 | 29.3° | 150.1° |
| C4 | C1 | C | H10 | 149.3° | 30.0° |
| C1 | C4 | C3 | H11 | 179.3° | 180.0° |
| C4 | C1 | C2 | H12 | 179.3° | 180.0° |
| N2 | C4 | C1 | C | 3.2° | 0.0° |
| C4 | N2 | C5 | O | 1.1° | 4.1° |
| C4 | N2 | C5 | H7 | 180.0° | 179.9° |
| C4 | N2 | C5 | C6 | 178.9° | 175.9° |
| N2 | C4 | C3 | H11 | 1.6° | 0.0° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H10 | 120.0° | 120.1° |
| C1 | C | H9 | H10 | 120.0° | 120.1° |
| C | C1 | C2 | H12 | 2.1° | 0.1° |
| O | C5 | N2 | C6 | 179.9° | 179.9° |
| O | C5 | C6 | C7 | 11.0° | 0.0° |
| O | C5 | C6 | H1 | 109.2° | 120.0° |
| O | C5 | C6 | H2 | 131.2° | 120.1° |
| O | C5 | N2 | H7 | 178.9° | 175.8° |
| N2 | C5 | C6 | C7 | 169.0° | 180.0° |
| N2 | C5 | C6 | H1 | 70.9° | 60.0° |
| N2 | C5 | C6 | H2 | 48.8° | 60.0° |
| CL | C11 | C12 | C10 | 177.0° | 179.6° |
| CL | C11 | C12 | C7 | 176.4° | 179.7° |
| CL | C11 | C10 | C9 | 174.2° | 180.0° |
| CL | C11 | C10 | H4 | 5.8° | 0.3° |
| CL | C11 | C12 | H6 | 3.6° | 0.3° |
| C5 | C6 | C7 | C12 | 78.2° | 90.2° |
| C5 | C6 | C7 | H1 | 120.2° | 120.0° |
| C5 | C6 | C7 | H2 | 120.2° | 120.0° |
| C5 | C6 | C7 | C8 | 96.0° | 90.0° |
| C5 | C6 | H1 | H2 | 119.5° | 120.0° |
| C6 | C5 | N2 | H7 | 1.1° | 4.1° |
| C11 | C12 | C7 | H6 | 180.0° | 180.0° |
| C11 | C12 | C7 | C6 | 172.2° | 180.0° |
| C11 | C12 | C7 | C8 | 2.1° | 0.3° |
| C12 | C11 | C10 | C9 | 2.7° | 0.4° |
| C12 | C11 | C10 | H4 | 177.3° | 180.0° |
| C7 | C12 | C11 | C10 | 0.6° | 0.1° |
| C12 | C7 | C6 | C8 | 174.2° | 179.7° |
| C12 | C7 | C8 | C9 | 2.7° | 0.3° |
| C12 | C7 | C6 | H1 | 161.7° | 149.7° |
| C12 | C7 | C6 | H2 | 42.0° | 29.8° |
| C12 | C7 | C8 | H3 | 177.3° | 179.8° |
| C11 | C10 | C9 | H4 | 180.0° | 179.6° |
| C11 | C10 | C9 | C8 | 2.2° | 0.3° |
| C11 | C10 | C9 | H5 | 177.8° | 179.7° |
| C10 | C11 | C12 | H6 | 179.4° | 180.0° |
| C6 | C7 | C8 | C9 | 171.6° | 180.0° |
| C7 | C6 | H1 | H2 | 119.5° | 120.0° |
| C6 | C7 | C8 | H3 | 8.4° | 0.1° |
| C6 | C7 | C12 | H6 | 7.8° | 0.0° |
| C7 | C8 | C9 | C10 | 0.5° | 0.0° |
| C7 | C8 | C9 | H3 | 180.0° | 179.9° |
| C8 | C7 | C6 | H1 | 24.1° | 30.0° |
| C8 | C7 | C6 | H2 | 143.8° | 150.0° |
| C7 | C8 | C9 | H5 | 179.5° | 179.9° |
| C8 | C7 | C12 | H6 | 177.9° | 179.7° |
| C10 | C9 | C8 | H5 | 180.0° | 180.0° |
| C10 | C9 | C8 | H3 | 179.5° | 179.9° |
| C8 | C9 | C10 | H4 | 177.8° | 180.0° |
| H3 | C8 | C9 | H5 | 0.5° | 0.0° |
| H4 | C10 | C9 | H5 | 2.2° | 0.1° |
| H8 | C | H9 | H10 | 120.0° | 119.9° |
