M4I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.46Å | 1.45Å | |
| N1 | C2 | sing | 1.35Å | 1.33Å | |
| C10 | C8 | sing | 1.53Å | 1.53Å | |
| C2 | O1 | doub | 1.22Å | 1.24Å | |
| C2 | C3 | sing | 1.47Å | 1.51Å | |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
| C3 | C11 | sing | 1.42Å | 1.44Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| N2 | C5 | doub | 1.32Å | 1.36Å | Aromatic |
| C11 | C7 | sing | 1.41Å | 1.44Å | Aromatic |
| C11 | C6 | doub | 1.41Å | 1.41Å | Aromatic |
| C7 | N4 | doub | 1.30Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | N3 | sing | 1.37Å | 1.36Å | Aromatic |
| N4 | N3 | sing | 1.40Å | 1.37Å | Aromatic |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N3 | H7 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 119.6° | 120.0° |
| C1 | N1 | H4 | 120.2° | 120.0° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.4° | 109.5° |
| N1 | C2 | O1 | 120.1° | 120.0° |
| N1 | C2 | C3 | 118.8° | 120.0° |
| C2 | N1 | H4 | 120.2° | 120.0° |
| C10 | C8 | C7 | 112.3° | 109.5° |
| C10 | C8 | C9 | 108.8° | 109.5° |
| C10 | C8 | H8 | 108.2° | 109.5° |
| C8 | C10 | H13 | 109.5° | 109.5° |
| C8 | C10 | H14 | 109.5° | 109.5° |
| C8 | C10 | H12 | 109.5° | 109.5° |
| O1 | C2 | C3 | 121.0° | 120.0° |
| C2 | C3 | C4 | 121.6° | 120.8° |
| C2 | C3 | C11 | 120.8° | 120.8° |
| C3 | C4 | N2 | 122.4° | 121.1° |
| C4 | C3 | C11 | 117.6° | 118.4° |
| C3 | C4 | H5 | 118.8° | 119.4° |
| C4 | N2 | C5 | 120.1° | 122.6° |
| N2 | C4 | H5 | 118.8° | 119.4° |
| C3 | C11 | C7 | 136.1° | 134.8° |
| C3 | C11 | C6 | 119.2° | 118.1° |
| C7 | C8 | C9 | 110.6° | 109.5° |
| C8 | C7 | C11 | 127.2° | 125.6° |
| C8 | C7 | N4 | 123.1° | 125.7° |
| C7 | C8 | H8 | 108.5° | 109.5° |
| C9 | C8 | H8 | 108.4° | 109.5° |
| C8 | C9 | H11 | 109.5° | 109.4° |
| C8 | C9 | H9 | 109.5° | 109.5° |
| C8 | C9 | H10 | 109.5° | 109.5° |
| N2 | C5 | C6 | 122.0° | 120.7° |
| N2 | C5 | H6 | 119.0° | 119.6° |
| C7 | C11 | C6 | 104.7° | 107.1° |
| C11 | C7 | N4 | 109.6° | 108.7° |
| C11 | C6 | C5 | 118.6° | 119.0° |
| C11 | C6 | N3 | 107.1° | 106.5° |
| C7 | N4 | N3 | 107.5° | 109.7° |
| C5 | C6 | N3 | 134.2° | 134.5° |
| C6 | C5 | H6 | 119.0° | 119.7° |
| C6 | N3 | N4 | 111.1° | 108.0° |
| C6 | N3 | H7 | 124.5° | 126.1° |
| N4 | N3 | H7 | 124.4° | 125.9° |
| H13 | C10 | H14 | 109.5° | 109.4° |
| H13 | C10 | H12 | 109.4° | 109.5° |
| H14 | C10 | H12 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H11 | C9 | H9 | 109.4° | 109.5° |
| H11 | C9 | H10 | 109.4° | 109.5° |
| H9 | C9 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | H4 | 180.0° | 179.7° |
| C1 | N1 | C2 | O1 | 5.5° | 0.3° |
| C1 | N1 | C2 | C3 | 171.9° | 179.7° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| N1 | C1 | H1 | H3 | 120.0° | 120.0° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| N1 | C2 | O1 | C3 | 177.3° | 180.0° |
| N1 | C2 | C3 | C4 | 41.2° | 52.2° |
| N1 | C2 | C3 | C11 | 138.3° | 127.6° |
| C2 | N1 | C1 | H1 | 180.0° | 60.0° |
| C2 | N1 | C1 | H2 | 60.0° | 180.0° |
| C2 | N1 | C1 | H3 | 60.0° | 60.0° |
| C10 | C8 | C7 | C9 | 121.7° | 120.0° |
| C10 | C8 | C7 | H8 | 119.5° | 120.0° |
| C10 | C8 | C9 | H8 | 117.5° | 120.0° |
| C10 | C8 | C7 | C11 | 62.9° | 110.5° |
| C10 | C8 | C7 | N4 | 113.8° | 69.3° |
| C8 | C10 | H13 | H14 | 120.0° | 120.0° |
| C8 | C10 | H13 | H12 | 120.0° | 120.0° |
| C8 | C10 | H14 | H12 | 120.0° | 120.0° |
| C10 | C8 | C9 | H11 | 180.0° | 180.0° |
| C10 | C8 | C9 | H9 | 60.0° | 60.0° |
| C10 | C8 | C9 | H10 | 60.0° | 60.0° |
| O1 | C2 | C3 | C4 | 141.4° | 127.8° |
| O1 | C2 | C3 | C11 | 39.0° | 52.4° |
| O1 | C2 | N1 | H4 | 174.5° | 180.0° |
| C2 | C3 | C4 | C11 | 179.6° | 179.8° |
| C2 | C3 | C4 | N2 | 179.7° | 180.0° |
| C2 | C3 | C11 | C7 | 1.4° | 0.2° |
| C2 | C3 | C11 | C6 | 179.2° | 179.7° |
| C3 | C2 | N1 | H4 | 8.1° | 0.0° |
| C2 | C3 | C4 | H5 | 0.3° | 0.0° |
| C3 | C4 | N2 | H5 | 180.0° | 180.0° |
| C3 | C4 | N2 | C5 | 0.6° | 0.4° |
| C4 | C3 | C11 | C7 | 178.2° | 180.0° |
| C4 | C3 | C11 | C6 | 1.2° | 0.1° |
| N2 | C4 | C3 | C11 | 0.7° | 0.2° |
| C4 | N2 | C5 | C6 | 0.9° | 0.2° |
| C4 | N2 | C5 | H6 | 179.0° | 179.7° |
| C3 | C11 | C7 | C8 | 2.0° | 0.2° |
| C3 | C11 | C7 | C6 | 179.5° | 179.9° |
| C3 | C11 | C7 | N4 | 179.1° | 179.9° |
| C3 | C11 | C6 | C5 | 1.5° | 0.2° |
| C3 | C11 | C6 | N3 | 178.6° | 179.8° |
| C11 | C3 | C4 | H5 | 179.3° | 179.8° |
| C7 | C8 | C9 | H8 | 118.8° | 120.0° |
| C8 | C7 | C11 | N4 | 177.1° | 179.9° |
| C8 | C7 | C11 | C6 | 177.5° | 179.9° |
| C8 | C7 | N4 | N3 | 176.9° | 180.0° |
| C7 | C8 | C10 | H13 | 180.0° | 60.0° |
| C7 | C8 | C10 | H14 | 60.0° | 180.0° |
| C7 | C8 | C10 | H12 | 60.0° | 60.0° |
| C7 | C8 | C9 | H11 | 56.2° | 60.1° |
| C7 | C8 | C9 | H9 | 63.8° | 180.0° |
| C7 | C8 | C9 | H10 | 176.2° | 60.0° |
| C9 | C8 | C7 | C11 | 175.3° | 129.5° |
| C9 | C8 | C7 | N4 | 7.9° | 50.7° |
| C9 | C8 | C10 | H13 | 57.3° | 60.0° |
| C9 | C8 | C10 | H14 | 62.7° | 60.0° |
| C9 | C8 | C10 | H12 | 177.3° | 180.0° |
| C8 | C9 | H11 | H9 | 120.0° | 120.0° |
| C8 | C9 | H11 | H10 | 120.0° | 120.0° |
| C8 | C9 | H9 | H10 | 120.0° | 120.0° |
| N2 | C5 | C6 | C11 | 1.4° | 0.1° |
| N2 | C5 | C6 | H6 | 180.0° | 180.0° |
| N2 | C5 | C6 | N3 | 177.5° | 180.0° |
| C5 | N2 | C4 | H5 | 179.4° | 179.6° |
| C7 | C11 | C6 | C5 | 178.1° | 179.8° |
| C7 | C11 | C6 | N3 | 1.0° | 0.1° |
| C11 | C7 | N4 | N3 | 0.3° | 0.1° |
| C11 | C7 | C8 | H8 | 56.6° | 9.5° |
| C6 | C11 | C7 | N4 | 0.4° | 0.0° |
| C11 | C6 | C5 | N3 | 176.1° | 180.0° |
| C11 | C6 | N3 | N4 | 1.3° | 0.2° |
| C11 | C6 | N3 | H7 | 178.7° | 179.9° |
| C11 | C6 | C5 | H6 | 178.6° | 180.0° |
| C7 | N4 | N3 | C6 | 1.0° | 0.2° |
| C7 | N4 | N3 | H7 | 179.0° | 179.9° |
| N4 | C7 | C8 | H8 | 126.7° | 170.6° |
| C5 | C6 | N3 | N4 | 177.7° | 179.8° |
| C5 | C6 | N3 | H7 | 2.3° | 0.0° |
| C6 | N3 | N4 | H7 | 180.0° | 179.7° |
| N3 | C6 | C5 | H6 | 2.5° | 0.0° |
| H4 | N1 | C1 | H1 | 0.0° | 120.3° |
| H4 | N1 | C1 | H2 | 120.0° | 0.3° |
| H4 | N1 | C1 | H3 | 120.0° | 119.7° |
| H8 | C8 | C10 | H13 | 60.3° | 180.0° |
| H8 | C8 | C10 | H14 | 179.7° | 60.0° |
| H8 | C8 | C10 | H12 | 59.7° | 60.0° |
| H8 | C8 | C9 | H11 | 62.5° | 60.0° |
| H8 | C8 | C9 | H9 | 177.5° | 60.0° |
| H8 | C8 | C9 | H10 | 57.5° | 180.0° |
| H13 | C10 | H14 | H12 | 119.9° | 119.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H11 | C9 | H9 | H10 | 119.9° | 120.1° |
