MKI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C11 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C10 | sing | 1.32Å | 1.34Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | N | sing | 1.40Å | 1.43Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| N | C | sing | 1.47Å | 1.46Å | |
| N | C1 | sing | 1.35Å | 1.36Å | |
| O | C1 | doub | 1.21Å | 1.23Å | |
| CL | C7 | sing | 1.74Å | 1.74Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | N1 | C10 | 117.3° | 121.8° |
| N1 | C11 | C12 | 123.8° | 120.9° |
| N1 | C11 | H6 | 118.1° | 119.5° |
| N1 | C10 | C9 | 122.7° | 120.7° |
| N1 | C10 | H5 | 118.7° | 119.6° |
| C11 | C12 | C13 | 119.5° | 119.2° |
| C12 | C11 | H6 | 118.1° | 119.6° |
| C11 | C12 | H9 | 120.2° | 120.4° |
| C10 | C9 | C13 | 119.8° | 119.0° |
| C10 | C9 | N | 116.9° | 120.5° |
| C9 | C10 | H5 | 118.7° | 119.7° |
| C12 | C13 | C9 | 116.9° | 118.3° |
| C12 | C13 | C14 | 120.5° | 120.8° |
| C13 | C12 | H9 | 120.2° | 120.4° |
| C13 | C9 | N | 123.2° | 120.5° |
| C9 | C13 | C14 | 122.6° | 120.8° |
| C9 | N | C | 116.7° | 120.0° |
| C9 | N | C1 | 123.3° | 120.0° |
| C13 | C14 | H10 | 109.5° | 109.5° |
| C13 | C14 | H11 | 109.5° | 109.5° |
| C13 | C14 | H12 | 109.5° | 109.5° |
| C | N | C1 | 119.9° | 120.0° |
| N | C | H13 | 109.5° | 109.5° |
| N | C | H14 | 109.5° | 109.4° |
| N | C | H15 | 109.5° | 109.5° |
| N | C1 | O | 121.6° | 120.0° |
| N | C1 | C2 | 118.6° | 120.0° |
| O | C1 | C2 | 119.7° | 120.0° |
| CL | C7 | C8 | 118.7° | 120.0° |
| CL | C7 | C6 | 119.2° | 120.0° |
| C1 | C2 | C3 | 110.9° | 109.4° |
| C1 | C2 | H7 | 109.1° | 109.5° |
| C1 | C2 | H8 | 109.1° | 109.4° |
| C7 | C8 | C3 | 119.6° | 120.0° |
| C8 | C7 | C6 | 121.9° | 120.0° |
| C7 | C8 | H4 | 120.2° | 120.1° |
| C8 | C3 | C2 | 120.0° | 120.0° |
| C8 | C3 | C4 | 118.9° | 120.0° |
| C3 | C8 | H4 | 120.2° | 119.9° |
| C7 | C6 | C5 | 118.5° | 120.0° |
| C7 | C6 | H3 | 120.7° | 120.0° |
| C2 | C3 | C4 | 121.0° | 120.0° |
| C3 | C2 | H7 | 109.1° | 109.5° |
| C3 | C2 | H8 | 109.1° | 109.5° |
| C3 | C4 | C5 | 120.8° | 120.0° |
| C3 | C4 | H1 | 119.6° | 120.0° |
| C6 | C5 | C4 | 120.2° | 120.0° |
| C6 | C5 | H2 | 119.9° | 120.0° |
| C5 | C6 | H3 | 120.7° | 120.0° |
| C5 | C4 | H1 | 119.6° | 120.0° |
| C4 | C5 | H2 | 119.9° | 120.0° |
| H7 | C2 | H8 | 109.5° | 109.5° |
| H10 | C14 | H11 | 109.5° | 109.5° |
| H10 | C14 | H12 | 109.5° | 109.5° |
| H11 | C14 | H12 | 109.4° | 109.4° |
| H13 | C | H14 | 109.5° | 109.5° |
| H13 | C | H15 | 109.5° | 109.5° |
| H14 | C | H15 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C11 | C12 | H6 | 180.0° | 180.0° |
| C11 | N1 | C10 | C9 | 0.4° | 0.1° |
| N1 | C11 | C12 | C13 | 0.5° | 0.0° |
| C11 | N1 | C10 | H5 | 179.6° | 180.0° |
| N1 | C11 | C12 | H9 | 179.5° | 180.0° |
| C10 | N1 | C11 | C12 | 0.3° | 0.1° |
| N1 | C10 | C9 | H5 | 180.0° | 180.0° |
| N1 | C10 | C9 | C13 | 0.3° | 0.0° |
| N1 | C10 | C9 | N | 176.8° | 180.0° |
| C10 | N1 | C11 | H6 | 179.8° | 180.0° |
| C11 | C12 | C13 | H9 | 180.0° | 180.0° |
| C11 | C12 | C13 | C9 | 1.1° | 0.0° |
| C11 | C12 | C13 | C14 | 177.4° | 180.0° |
| C10 | C9 | C13 | C12 | 1.0° | 0.0° |
| C10 | C9 | C13 | N | 176.9° | 179.9° |
| C10 | C9 | C13 | C14 | 177.4° | 180.0° |
| C10 | C9 | N | C | 98.3° | 90.0° |
| C10 | C9 | N | C1 | 78.6° | 90.0° |
| C12 | C13 | C9 | C14 | 178.4° | 180.0° |
| C12 | C13 | C9 | N | 175.9° | 179.9° |
| C13 | C12 | C11 | H6 | 179.5° | 180.0° |
| C12 | C13 | C14 | H10 | 90.8° | 90.0° |
| C12 | C13 | C14 | H11 | 149.2° | 30.0° |
| C12 | C13 | C14 | H12 | 29.2° | 150.0° |
| C13 | C9 | N | C | 78.7° | 90.0° |
| C13 | C9 | N | C1 | 104.5° | 90.0° |
| C13 | C9 | C10 | H5 | 179.8° | 180.0° |
| C9 | C13 | C12 | H9 | 178.9° | 180.0° |
| C9 | C13 | C14 | H10 | 90.8° | 90.0° |
| C9 | C13 | C14 | H11 | 29.2° | 150.0° |
| C9 | C13 | C14 | H12 | 149.1° | 30.0° |
| N | C9 | C13 | C14 | 5.7° | 0.1° |
| C9 | N | C | C1 | 176.9° | 180.0° |
| C9 | N | C1 | O | 1.5° | 0.0° |
| C9 | N | C1 | C2 | 179.0° | 180.0° |
| N | C9 | C10 | H5 | 3.2° | 0.0° |
| C9 | N | C | H13 | 180.0° | 90.0° |
| C9 | N | C | H14 | 60.0° | 30.0° |
| C9 | N | C | H15 | 60.0° | 150.0° |
| C14 | C13 | C12 | H9 | 2.7° | 0.0° |
| C13 | C14 | H10 | H11 | 120.0° | 120.0° |
| C13 | C14 | H10 | H12 | 120.0° | 120.0° |
| C13 | C14 | H11 | H12 | 120.0° | 120.0° |
| C | N | C1 | O | 175.2° | 180.0° |
| C | N | C1 | C2 | 4.3° | 0.0° |
| N | C | H13 | H14 | 120.0° | 120.0° |
| N | C | H13 | H15 | 120.0° | 120.0° |
| N | C | H14 | H15 | 120.0° | 120.0° |
| N | C1 | O | C2 | 179.5° | 180.0° |
| N | C1 | C2 | C3 | 162.1° | 180.0° |
| N | C1 | C2 | H7 | 77.6° | 60.0° |
| N | C1 | C2 | H8 | 41.9° | 60.0° |
| C1 | N | C | H13 | 3.0° | 90.0° |
| C1 | N | C | H14 | 123.1° | 150.0° |
| C1 | N | C | H15 | 117.0° | 30.0° |
| O | C1 | C2 | C3 | 17.4° | 0.0° |
| O | C1 | C2 | H7 | 102.9° | 120.0° |
| O | C1 | C2 | H8 | 137.6° | 120.0° |
| CL | C7 | C8 | C6 | 175.1° | 180.0° |
| CL | C7 | C8 | C3 | 173.6° | 179.7° |
| CL | C7 | C6 | C5 | 173.8° | 180.0° |
| CL | C7 | C6 | H3 | 6.2° | 0.0° |
| CL | C7 | C8 | H4 | 6.4° | 0.0° |
| C1 | C2 | C3 | C8 | 84.4° | 90.0° |
| C1 | C2 | C3 | H7 | 120.2° | 120.0° |
| C1 | C2 | C3 | H8 | 120.2° | 120.0° |
| C1 | C2 | C3 | C4 | 94.3° | 90.6° |
| C1 | C2 | H7 | H8 | 119.3° | 120.0° |
| C7 | C8 | C3 | H4 | 180.0° | 179.8° |
| C7 | C8 | C3 | C2 | 179.7° | 180.0° |
| C7 | C8 | C3 | C4 | 0.9° | 0.6° |
| C8 | C7 | C6 | C5 | 1.2° | 0.0° |
| C8 | C7 | C6 | H3 | 178.8° | 180.0° |
| C3 | C8 | C7 | C6 | 1.5° | 0.3° |
| C8 | C3 | C2 | C4 | 178.7° | 179.4° |
| C8 | C3 | C4 | C5 | 0.2° | 0.6° |
| C8 | C3 | C4 | H1 | 179.8° | 179.7° |
| C8 | C3 | C2 | H7 | 155.4° | 30.0° |
| C8 | C3 | C2 | H8 | 35.8° | 150.0° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.5° | 0.0° |
| C7 | C6 | C5 | H2 | 179.5° | 180.0° |
| C6 | C7 | C8 | H4 | 178.5° | 180.0° |
| C2 | C3 | C4 | C5 | 178.9° | 180.0° |
| C2 | C3 | C4 | H1 | 1.1° | 0.3° |
| C2 | C3 | C8 | H4 | 0.3° | 0.3° |
| C3 | C2 | H7 | H8 | 119.3° | 120.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.3° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | H2 | 180.0° | 179.7° |
| C4 | C3 | C8 | H4 | 179.0° | 179.7° |
| C4 | C3 | C2 | H7 | 25.9° | 149.4° |
| C4 | C3 | C2 | H8 | 145.5° | 29.4° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | H1 | 180.0° | 179.9° |
| C4 | C5 | C6 | H3 | 179.5° | 180.0° |
| H1 | C4 | C5 | H2 | 0.0° | 0.0° |
| H2 | C5 | C6 | H3 | 0.5° | 0.0° |
| H6 | C11 | C12 | H9 | 0.5° | 0.0° |
| H10 | C14 | H11 | H12 | 120.0° | 120.0° |
| H13 | C | H14 | H15 | 120.0° | 120.0° |
