M5I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| N | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| O | C7 | doub | 1.21Å | 1.23Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C8 | sing | 1.40Å | 1.41Å | |
| C13 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| CL | C12 | sing | 1.74Å | 1.74Å | |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N | C4 | 117.0° | 121.7° |
| N | C3 | C2 | 123.2° | 120.8° |
| N | C3 | H13 | 118.4° | 119.6° |
| N | C4 | C5 | 124.5° | 120.7° |
| N | C4 | H2 | 117.8° | 119.6° |
| C3 | C2 | C1 | 119.5° | 119.2° |
| C3 | C2 | H12 | 120.3° | 120.4° |
| C2 | C3 | H13 | 118.4° | 119.7° |
| C4 | C5 | C1 | 117.8° | 119.2° |
| C4 | C5 | C6 | 120.8° | 120.4° |
| C5 | C4 | H2 | 117.7° | 119.6° |
| C2 | C1 | C5 | 118.0° | 118.4° |
| C2 | C1 | C | 119.7° | 120.8° |
| C1 | C2 | H12 | 120.3° | 120.4° |
| C1 | C5 | C6 | 121.3° | 120.4° |
| C5 | C1 | C | 122.3° | 120.8° |
| C5 | C6 | C7 | 105.8° | 109.5° |
| C5 | C6 | H3 | 110.4° | 109.4° |
| C5 | C6 | H4 | 110.4° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.4° | 109.5° |
| O | C7 | C6 | 121.7° | 120.0° |
| O | C7 | N1 | 123.9° | 120.0° |
| C6 | C7 | N1 | 114.4° | 120.0° |
| C7 | C6 | H3 | 110.4° | 109.5° |
| C7 | C6 | H4 | 110.4° | 109.5° |
| C7 | N1 | C8 | 127.4° | 120.0° |
| C7 | N1 | H1 | 116.3° | 120.0° |
| N1 | C8 | C13 | 119.2° | 120.0° |
| N1 | C8 | C9 | 120.7° | 120.1° |
| C8 | N1 | H1 | 116.3° | 120.0° |
| C8 | C13 | C12 | 118.8° | 119.9° |
| C13 | C8 | C9 | 120.1° | 119.9° |
| C8 | C13 | H6 | 120.6° | 120.1° |
| C13 | C12 | CL | 118.8° | 120.0° |
| C13 | C12 | C11 | 121.9° | 120.0° |
| C12 | C13 | H6 | 120.6° | 120.0° |
| C8 | C9 | C10 | 119.9° | 119.9° |
| C8 | C9 | H7 | 120.0° | 120.0° |
| CL | C12 | C11 | 119.0° | 120.0° |
| C12 | C11 | C10 | 118.9° | 120.1° |
| C12 | C11 | H8 | 120.5° | 119.9° |
| C9 | C10 | C11 | 120.3° | 120.1° |
| C9 | C10 | H5 | 119.8° | 120.0° |
| C10 | C9 | H7 | 120.1° | 120.0° |
| C11 | C10 | H5 | 119.8° | 120.0° |
| C10 | C11 | H8 | 120.6° | 120.0° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
| H9 | C | H11 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C3 | C2 | H13 | 180.0° | 179.5° |
| C3 | N | C4 | C5 | 1.0° | 0.1° |
| N | C3 | C2 | C1 | 1.6° | 0.8° |
| C3 | N | C4 | H2 | 179.0° | 179.7° |
| N | C3 | C2 | H12 | 178.4° | 179.7° |
| C4 | N | C3 | C2 | 0.5° | 0.5° |
| N | C4 | C5 | H2 | 180.0° | 179.6° |
| N | C4 | C5 | C1 | 1.2° | 0.4° |
| N | C4 | C5 | C6 | 176.3° | 179.7° |
| C4 | N | C3 | H13 | 179.5° | 180.0° |
| C3 | C2 | C1 | H12 | 180.0° | 179.5° |
| C3 | C2 | C1 | C5 | 1.2° | 0.5° |
| C3 | C2 | C1 | C | 177.1° | 179.5° |
| C4 | C5 | C1 | C2 | 0.1° | 0.1° |
| C4 | C5 | C1 | C6 | 177.5° | 180.0° |
| C4 | C5 | C1 | C | 178.3° | 180.0° |
| C4 | C5 | C6 | C7 | 73.0° | 94.9° |
| C4 | C5 | C6 | H3 | 167.6° | 25.0° |
| C4 | C5 | C6 | H4 | 46.4° | 145.0° |
| C2 | C1 | C5 | C | 178.2° | 180.0° |
| C2 | C1 | C5 | C6 | 177.4° | 180.0° |
| C2 | C1 | C | H9 | 90.9° | 90.0° |
| C2 | C1 | C | H10 | 149.1° | 30.0° |
| C2 | C1 | C | H11 | 29.2° | 150.0° |
| C1 | C2 | C3 | H13 | 178.4° | 179.7° |
| C1 | C5 | C6 | C7 | 104.4° | 85.0° |
| C1 | C5 | C4 | H2 | 178.8° | 180.0° |
| C1 | C5 | C6 | H3 | 15.0° | 155.0° |
| C1 | C5 | C6 | H4 | 136.1° | 35.0° |
| C5 | C1 | C | H9 | 90.9° | 90.0° |
| C5 | C1 | C | H10 | 29.1° | 150.0° |
| C5 | C1 | C | H11 | 149.0° | 30.1° |
| C5 | C1 | C2 | H12 | 178.8° | 180.0° |
| C6 | C5 | C1 | C | 0.8° | 0.0° |
| C5 | C6 | C7 | O | 28.8° | 0.0° |
| C5 | C6 | C7 | H3 | 119.4° | 119.9° |
| C5 | C6 | C7 | H4 | 119.4° | 120.0° |
| C5 | C6 | C7 | N1 | 152.4° | 180.0° |
| C6 | C5 | C4 | H2 | 3.7° | 0.0° |
| C5 | C6 | H3 | H4 | 121.7° | 120.0° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H11 | 120.0° | 120.1° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| C | C1 | C2 | H12 | 2.9° | 0.0° |
| O | C7 | C6 | N1 | 178.8° | 180.0° |
| O | C7 | N1 | C8 | 7.2° | 5.3° |
| O | C7 | N1 | H1 | 172.8° | 175.0° |
| O | C7 | C6 | H3 | 90.6° | 119.9° |
| O | C7 | C6 | H4 | 148.2° | 120.0° |
| C6 | C7 | N1 | C8 | 171.6° | 174.7° |
| C6 | C7 | N1 | H1 | 8.4° | 5.0° |
| C7 | C6 | H3 | H4 | 121.7° | 120.1° |
| C7 | N1 | C8 | H1 | 180.0° | 179.7° |
| C7 | N1 | C8 | C13 | 141.7° | 146.4° |
| C7 | N1 | C8 | C9 | 36.1° | 33.3° |
| N1 | C7 | C6 | H3 | 88.2° | 60.1° |
| N1 | C7 | C6 | H4 | 33.0° | 60.0° |
| N1 | C8 | C13 | C9 | 177.8° | 179.7° |
| N1 | C8 | C13 | C12 | 176.7° | 180.0° |
| N1 | C8 | C9 | C10 | 174.9° | 180.0° |
| N1 | C8 | C13 | H6 | 3.3° | 0.0° |
| N1 | C8 | C9 | H7 | 5.2° | 0.0° |
| C8 | C13 | C12 | H6 | 180.0° | 179.9° |
| C8 | C13 | C12 | CL | 171.6° | 180.0° |
| C8 | C13 | C12 | C11 | 2.1° | 0.1° |
| C13 | C8 | C9 | C10 | 2.9° | 0.2° |
| C13 | C8 | N1 | H1 | 38.3° | 33.9° |
| C13 | C8 | C9 | H7 | 177.1° | 179.7° |
| C12 | C13 | C8 | C9 | 1.1° | 0.3° |
| C13 | C12 | CL | C11 | 173.9° | 179.9° |
| C13 | C12 | C11 | C10 | 3.5° | 0.2° |
| C13 | C12 | C11 | H8 | 176.5° | 180.0° |
| C8 | C9 | C10 | H7 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 1.6° | 0.0° |
| C9 | C8 | N1 | H1 | 143.9° | 146.4° |
| C8 | C9 | C10 | H5 | 178.5° | 180.0° |
| C9 | C8 | C13 | H6 | 178.9° | 179.8° |
| CL | C12 | C11 | C10 | 170.3° | 179.7° |
| CL | C12 | C13 | H6 | 8.4° | 0.1° |
| CL | C12 | C11 | H8 | 9.8° | 0.1° |
| C12 | C11 | C10 | C9 | 1.6° | 0.3° |
| C12 | C11 | C10 | H8 | 180.0° | 179.8° |
| C12 | C11 | C10 | H5 | 178.4° | 179.8° |
| C11 | C12 | C13 | H6 | 177.9° | 180.0° |
| C9 | C10 | C11 | H5 | 180.0° | 180.0° |
| C9 | C10 | C11 | H8 | 178.4° | 180.0° |
| C11 | C10 | C9 | H7 | 178.4° | 180.0° |
| H5 | C10 | C9 | H7 | 1.5° | 0.1° |
| H5 | C10 | C11 | H8 | 1.6° | 0.0° |
| H9 | C | H10 | H11 | 120.0° | 120.0° |
| H12 | C2 | C3 | H13 | 1.6° | 0.2° |
