M4E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N06 | N05 | sing | 1.28Å | 1.33Å | Aromatic |
| N06 | C07 | sing | 1.37Å | 1.34Å | Aromatic |
| N05 | C04 | doub | 1.32Å | 1.30Å | Aromatic |
| N02 | C01 | sing | 1.47Å | 1.45Å | |
| N02 | C03 | sing | 1.35Å | 1.45Å | |
| C07 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C07 | C08 | doub | 1.41Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.47Å | 1.52Å | |
| C04 | C08 | sing | 1.47Å | 1.45Å | Aromatic |
| C03 | O13 | doub | 1.22Å | 1.18Å | |
| C12 | C11 | doub | 1.37Å | 1.40Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C09 | C10 | doub | 1.37Å | 1.40Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C09 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| N02 | H8 | sing | 0.97Å | 1.00Å | |
| N06 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N05 | N06 | C07 | 111.1° | 111.3° |
| N06 | N05 | C04 | 110.3° | 112.0° |
| N05 | N06 | H9 | 124.4° | 124.3° |
| N06 | C07 | C12 | 133.1° | 134.7° |
| N06 | C07 | C08 | 106.3° | 106.1° |
| C07 | N06 | H9 | 124.4° | 124.4° |
| N05 | C04 | C03 | 124.9° | 126.8° |
| N05 | C04 | C08 | 106.8° | 106.3° |
| C01 | N02 | C03 | 120.5° | 119.9° |
| N02 | C01 | H2 | 109.5° | 109.4° |
| N02 | C01 | H3 | 109.4° | 109.5° |
| N02 | C01 | H4 | 109.5° | 109.5° |
| C01 | N02 | H8 | 119.7° | 120.0° |
| N02 | C03 | C04 | 118.4° | 120.0° |
| N02 | C03 | O13 | 121.6° | 120.0° |
| C03 | N02 | H8 | 119.8° | 120.0° |
| C12 | C07 | C08 | 120.6° | 119.2° |
| C07 | C12 | C11 | 119.5° | 119.8° |
| C07 | C12 | H7 | 120.3° | 120.1° |
| C07 | C08 | C04 | 105.5° | 104.4° |
| C07 | C08 | C09 | 119.8° | 120.1° |
| C03 | C04 | C08 | 128.3° | 126.8° |
| C04 | C03 | O13 | 120.0° | 120.0° |
| C04 | C08 | C09 | 134.7° | 135.5° |
| C12 | C11 | C10 | 119.9° | 120.9° |
| C12 | C11 | H6 | 120.1° | 119.5° |
| C11 | C12 | H7 | 120.3° | 120.1° |
| C08 | C09 | C10 | 119.8° | 119.5° |
| C08 | C09 | H5 | 120.1° | 120.2° |
| C11 | C10 | C09 | 120.4° | 120.5° |
| C11 | C10 | H1 | 119.8° | 119.7° |
| C10 | C11 | H6 | 120.0° | 119.6° |
| C09 | C10 | H1 | 119.8° | 119.8° |
| C10 | C09 | H5 | 120.1° | 120.2° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H4 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N05 | N06 | C07 | H9 | 180.0° | 179.9° |
| N05 | N06 | C07 | C12 | 179.6° | 180.0° |
| N05 | N06 | C07 | C08 | 0.1° | 0.2° |
| N06 | N05 | C04 | C03 | 179.5° | 179.9° |
| N06 | N05 | C04 | C08 | 0.2° | 0.0° |
| C07 | N06 | N05 | C04 | 0.2° | 0.2° |
| N06 | C07 | C12 | C08 | 179.8° | 179.8° |
| N06 | C07 | C08 | C04 | 0.0° | 0.2° |
| N06 | C07 | C12 | C11 | 179.9° | 180.0° |
| N06 | C07 | C08 | C09 | 179.9° | 179.9° |
| N06 | C07 | C12 | H7 | 0.1° | 0.2° |
| N05 | C04 | C03 | N02 | 23.5° | 0.0° |
| N05 | C04 | C08 | C07 | 0.1° | 0.1° |
| N05 | C04 | C03 | C08 | 179.6° | 180.0° |
| N05 | C04 | C03 | O13 | 155.4° | 179.9° |
| N05 | C04 | C08 | C09 | 180.0° | 179.8° |
| C04 | N05 | N06 | H9 | 179.8° | 180.0° |
| C01 | N02 | C03 | H8 | 180.0° | 180.0° |
| C01 | N02 | C03 | C04 | 179.7° | 180.0° |
| C01 | N02 | C03 | O13 | 0.7° | 0.0° |
| N02 | C01 | H2 | H3 | 120.0° | 120.0° |
| N02 | C01 | H2 | H4 | 120.0° | 120.0° |
| N02 | C01 | H3 | H4 | 120.0° | 120.1° |
| N02 | C03 | C04 | O13 | 179.0° | 179.9° |
| N02 | C03 | C04 | C08 | 156.9° | 180.0° |
| C03 | N02 | C01 | H2 | 180.0° | 180.0° |
| C03 | N02 | C01 | H3 | 60.0° | 60.0° |
| C03 | N02 | C01 | H4 | 60.0° | 60.0° |
| C12 | C07 | C08 | C04 | 179.8° | 180.0° |
| C07 | C12 | C11 | H7 | 180.0° | 179.8° |
| C12 | C07 | C08 | C09 | 0.3° | 0.2° |
| C07 | C12 | C11 | C10 | 0.4° | 0.0° |
| C07 | C12 | C11 | H6 | 179.5° | 179.9° |
| C12 | C07 | N06 | H9 | 0.3° | 0.1° |
| C07 | C08 | C04 | C03 | 179.5° | 180.0° |
| C07 | C08 | C04 | C09 | 179.9° | 179.7° |
| C08 | C07 | C12 | C11 | 0.3° | 0.2° |
| C07 | C08 | C09 | C10 | 0.3° | 0.0° |
| C07 | C08 | C09 | H5 | 179.7° | 180.0° |
| C08 | C07 | C12 | H7 | 179.7° | 180.0° |
| C08 | C07 | N06 | H9 | 179.9° | 179.9° |
| C03 | C04 | C08 | C09 | 0.4° | 0.3° |
| C04 | C03 | N02 | H8 | 0.4° | 0.0° |
| C08 | C04 | C03 | O13 | 24.1° | 0.1° |
| C04 | C08 | C09 | C10 | 179.7° | 179.7° |
| C04 | C08 | C09 | H5 | 0.3° | 0.3° |
| O13 | C03 | N02 | H8 | 179.3° | 180.0° |
| C12 | C11 | C10 | H6 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 0.5° | 0.2° |
| C12 | C11 | C10 | H1 | 179.5° | 180.0° |
| C08 | C09 | C10 | C11 | 0.5° | 0.2° |
| C08 | C09 | C10 | H5 | 180.0° | 180.0° |
| C08 | C09 | C10 | H1 | 179.5° | 180.0° |
| C11 | C10 | C09 | H1 | 180.0° | 179.8° |
| C11 | C10 | C09 | H5 | 179.5° | 179.8° |
| C10 | C11 | C12 | H7 | 179.5° | 179.8° |
| C09 | C10 | C11 | H6 | 179.5° | 179.7° |
| H1 | C10 | C09 | H5 | 0.4° | 0.0° |
| H1 | C10 | C11 | H6 | 0.5° | 0.0° |
| H2 | C01 | H3 | H4 | 120.0° | 120.0° |
| H2 | C01 | N02 | H8 | 0.0° | 0.0° |
| H3 | C01 | N02 | H8 | 120.0° | 120.0° |
| H4 | C01 | N02 | H8 | 120.0° | 120.0° |
| H6 | C11 | C12 | H7 | 0.5° | 0.2° |
