M56
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.46Å | 1.45Å | |
| O1 | C2 | doub | 1.22Å | 1.24Å | |
| N1 | C2 | sing | 1.35Å | 1.34Å | |
| C2 | C3 | sing | 1.48Å | 1.50Å | |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.36Å | 1.37Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.40Å | Aromatic |
| C8 | C6 | sing | 1.40Å | 1.38Å | Aromatic |
| C8 | S1 | sing | 1.76Å | 1.66Å | Aromatic |
| C6 | N2 | sing | 1.34Å | 1.40Å | Aromatic |
| S1 | C7 | sing | 1.71Å | 1.66Å | Aromatic |
| N2 | C7 | doub | 1.28Å | 1.35Å | Aromatic |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 121.1° | 120.0° |
| C1 | N1 | H4 | 119.4° | 120.0° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C2 | N1 | 121.1° | 120.0° |
| O1 | C2 | C3 | 120.8° | 120.0° |
| N1 | C2 | C3 | 118.0° | 120.0° |
| C2 | N1 | H4 | 119.4° | 120.0° |
| C2 | C3 | C4 | 123.9° | 120.1° |
| C2 | C3 | C9 | 116.9° | 120.1° |
| C4 | C3 | C9 | 119.2° | 119.7° |
| C3 | C4 | C5 | 121.7° | 120.6° |
| C3 | C4 | H5 | 119.1° | 119.7° |
| C3 | C9 | C8 | 119.5° | 119.8° |
| C3 | C9 | H8 | 120.3° | 120.0° |
| C4 | C5 | C6 | 118.7° | 120.6° |
| C5 | C4 | H5 | 119.2° | 119.7° |
| C4 | C5 | H6 | 120.6° | 119.7° |
| C9 | C8 | C6 | 121.3° | 120.4° |
| C9 | C8 | S1 | 128.2° | 131.6° |
| C8 | C9 | H8 | 120.3° | 120.1° |
| C5 | C6 | C8 | 119.5° | 118.7° |
| C5 | C6 | N2 | 128.2° | 129.4° |
| C6 | C5 | H6 | 120.7° | 119.7° |
| C6 | C8 | S1 | 110.5° | 108.0° |
| C8 | C6 | N2 | 112.3° | 111.8° |
| C8 | S1 | C7 | 93.2° | 90.8° |
| C6 | N2 | C7 | 111.5° | 117.9° |
| S1 | C7 | N2 | 112.5° | 111.6° |
| S1 | C7 | H7 | 123.8° | 124.2° |
| N2 | C7 | H7 | 123.8° | 124.2° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | O1 | 15.0° | 0.2° |
| C1 | N1 | C2 | H4 | 180.0° | 179.7° |
| C1 | N1 | C2 | C3 | 160.8° | 179.7° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| N1 | C1 | H2 | H1 | 120.0° | 120.0° |
| N1 | C1 | H3 | H1 | 120.0° | 120.0° |
| O1 | C2 | N1 | C3 | 175.9° | 180.0° |
| O1 | C2 | C3 | C4 | 170.3° | 180.0° |
| O1 | C2 | C3 | C9 | 10.9° | 0.5° |
| O1 | C2 | N1 | H4 | 165.0° | 180.0° |
| N1 | C2 | C3 | C4 | 5.6° | 0.0° |
| N1 | C2 | C3 | C9 | 173.2° | 179.4° |
| C2 | N1 | C1 | H2 | 180.0° | 60.0° |
| C2 | N1 | C1 | H3 | 60.0° | 60.0° |
| C2 | N1 | C1 | H1 | 60.0° | 180.0° |
| C2 | C3 | C4 | C9 | 178.8° | 179.4° |
| C2 | C3 | C4 | C5 | 179.9° | 180.0° |
| C2 | C3 | C9 | C8 | 178.2° | 180.0° |
| C3 | C2 | N1 | H4 | 19.1° | 0.0° |
| C2 | C3 | C4 | H5 | 0.1° | 0.2° |
| C2 | C3 | C9 | H8 | 1.8° | 0.0° |
| C3 | C4 | C5 | H5 | 180.0° | 179.8° |
| C4 | C3 | C9 | C8 | 0.7° | 0.6° |
| C3 | C4 | C5 | C6 | 1.9° | 0.3° |
| C3 | C4 | C5 | H6 | 178.0° | 179.7° |
| C4 | C3 | C9 | H8 | 179.3° | 179.4° |
| C9 | C3 | C4 | C5 | 1.3° | 0.6° |
| C3 | C9 | C8 | H8 | 180.0° | 180.0° |
| C3 | C9 | C8 | C6 | 2.0° | 0.3° |
| C3 | C9 | C8 | S1 | 179.0° | 179.7° |
| C9 | C3 | C4 | H5 | 178.7° | 179.7° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C4 | C5 | C6 | C8 | 0.6° | 0.1° |
| C4 | C5 | C6 | N2 | 179.4° | 180.0° |
| C9 | C8 | C6 | C5 | 1.3° | 0.1° |
| C9 | C8 | C6 | S1 | 179.2° | 180.0° |
| C9 | C8 | C6 | N2 | 178.7° | 180.0° |
| C9 | C8 | S1 | C7 | 178.2° | 179.9° |
| C5 | C6 | C8 | N2 | 179.9° | 179.9° |
| C5 | C6 | C8 | S1 | 179.5° | 180.0° |
| C5 | C6 | N2 | C7 | 179.7° | 180.0° |
| C6 | C5 | C4 | H5 | 178.0° | 179.9° |
| C6 | C8 | S1 | C7 | 0.9° | 0.0° |
| C8 | C6 | N2 | C7 | 0.3° | 0.1° |
| C8 | C6 | C5 | H6 | 179.3° | 180.0° |
| C6 | C8 | C9 | H8 | 178.0° | 179.7° |
| S1 | C8 | C6 | N2 | 0.5° | 0.1° |
| C8 | S1 | C7 | N2 | 1.1° | 0.0° |
| C8 | S1 | C7 | H7 | 178.9° | 180.0° |
| S1 | C8 | C9 | H8 | 1.0° | 0.3° |
| C6 | N2 | C7 | S1 | 1.0° | 0.1° |
| N2 | C6 | C5 | H6 | 0.6° | 0.1° |
| C6 | N2 | C7 | H7 | 179.0° | 180.0° |
| S1 | C7 | N2 | H7 | 180.0° | 179.9° |
| H4 | N1 | C1 | H2 | 0.0° | 119.7° |
| H4 | N1 | C1 | H3 | 119.9° | 120.3° |
| H4 | N1 | C1 | H1 | 120.1° | 0.3° |
| H5 | C4 | C5 | H6 | 2.0° | 0.0° |
| H2 | C1 | H3 | H1 | 120.0° | 120.0° |
