MF0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | N | sing | 1.40Å | 1.41Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| N | C2 | sing | 1.35Å | 1.35Å | |
| O | C2 | doub | 1.21Å | 1.22Å | |
| CL | C12 | sing | 1.74Å | 1.74Å | |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C13 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C9 | sing | 1.51Å | 1.52Å | |
| C1 | C | sing | 1.53Å | 1.53Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C10 | N2 | sing | 1.32Å | 1.34Å | 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 | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | N1 | C4 | 117.5° | 121.8° |
| N1 | C5 | C6 | 123.6° | 120.9° |
| N1 | C5 | H2 | 118.2° | 119.5° |
| N1 | C4 | C3 | 123.3° | 120.7° |
| N1 | C4 | H1 | 118.3° | 119.6° |
| C5 | C6 | C7 | 119.6° | 119.2° |
| C6 | C5 | H2 | 118.2° | 119.6° |
| C5 | C6 | H3 | 120.2° | 120.4° |
| C4 | C3 | C7 | 118.7° | 119.0° |
| C4 | C3 | N | 121.6° | 120.5° |
| C3 | C4 | H1 | 118.4° | 119.7° |
| C6 | C7 | C3 | 117.3° | 118.4° |
| C6 | C7 | C8 | 120.5° | 120.8° |
| C7 | C6 | H3 | 120.2° | 120.4° |
| C7 | C3 | N | 119.7° | 120.5° |
| C3 | C7 | C8 | 122.0° | 120.8° |
| C3 | N | C2 | 124.0° | 120.0° |
| C3 | N | H9 | 118.0° | 120.0° |
| C7 | C8 | H4 | 109.5° | 109.4° |
| C7 | C8 | H5 | 109.5° | 109.5° |
| C7 | C8 | H6 | 109.5° | 109.4° |
| N | C2 | O | 123.0° | 120.0° |
| N | C2 | C1 | 115.2° | 120.0° |
| C2 | N | H9 | 118.0° | 120.0° |
| O | C2 | C1 | 121.9° | 120.0° |
| CL | C12 | C13 | 119.2° | 120.4° |
| CL | C12 | C11 | 121.0° | 120.4° |
| C2 | C1 | C9 | 108.9° | 109.5° |
| C2 | C1 | C | 112.2° | 109.4° |
| C2 | C1 | H10 | 107.2° | 109.4° |
| C12 | C13 | C9 | 119.4° | 118.4° |
| C13 | C12 | C11 | 119.9° | 119.1° |
| C12 | C13 | H8 | 120.3° | 120.8° |
| C13 | C9 | C1 | 120.5° | 120.4° |
| C13 | C9 | C10 | 116.9° | 119.2° |
| C9 | C13 | H8 | 120.3° | 120.8° |
| C12 | C11 | N2 | 121.5° | 120.7° |
| C12 | C11 | H11 | 119.2° | 119.6° |
| C9 | C1 | C | 113.6° | 109.5° |
| C1 | C9 | C10 | 122.6° | 120.5° |
| C9 | C1 | H10 | 107.3° | 109.5° |
| C | C1 | H10 | 107.2° | 109.5° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| C1 | C | H14 | 109.5° | 109.5° |
| C9 | C10 | N2 | 124.5° | 120.8° |
| C9 | C10 | H7 | 117.8° | 119.6° |
| C11 | N2 | C10 | 117.9° | 121.8° |
| N2 | C11 | H11 | 119.3° | 119.6° |
| N2 | C10 | H7 | 117.8° | 119.6° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H4 | C8 | H6 | 109.5° | 109.4° |
| H5 | C8 | H6 | 109.4° | 109.5° |
| H12 | C | H13 | 109.5° | 109.4° |
| H12 | C | H14 | 109.4° | 109.5° |
| H13 | C | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C5 | C6 | H2 | 180.0° | 180.0° |
| C5 | N1 | C4 | C3 | 0.8° | 0.0° |
| N1 | C5 | C6 | C7 | 0.7° | 0.1° |
| C5 | N1 | C4 | H1 | 179.1° | 180.0° |
| N1 | C5 | C6 | H3 | 179.3° | 180.0° |
| C4 | N1 | C5 | C6 | 1.7° | 0.1° |
| N1 | C4 | C3 | H1 | 180.0° | 180.0° |
| N1 | C4 | C3 | C7 | 0.9° | 0.0° |
| N1 | C4 | C3 | N | 179.8° | 180.0° |
| C4 | N1 | C5 | H2 | 178.3° | 180.0° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | C3 | 1.1° | 0.0° |
| C5 | C6 | C7 | C8 | 174.3° | 180.0° |
| C4 | C3 | C7 | C6 | 1.8° | 0.0° |
| C4 | C3 | C7 | N | 178.9° | 180.0° |
| C4 | C3 | C7 | C8 | 173.5° | 180.0° |
| C4 | C3 | N | C2 | 79.1° | 34.6° |
| C4 | C3 | N | H9 | 100.8° | 145.5° |
| C6 | C7 | C3 | C8 | 175.3° | 180.0° |
| C6 | C7 | C3 | N | 179.2° | 180.0° |
| C7 | C6 | C5 | H2 | 179.3° | 180.0° |
| C6 | C7 | C8 | H4 | 92.4° | 90.0° |
| C6 | C7 | C8 | H5 | 147.6° | 150.0° |
| C6 | C7 | C8 | H6 | 27.7° | 30.0° |
| C7 | C3 | N | C2 | 99.7° | 145.4° |
| C7 | C3 | C4 | H1 | 179.1° | 180.0° |
| C3 | C7 | C6 | H3 | 178.9° | 180.0° |
| C3 | C7 | C8 | H4 | 92.5° | 90.1° |
| C3 | C7 | C8 | H5 | 27.5° | 30.0° |
| C3 | C7 | C8 | H6 | 147.5° | 150.0° |
| C7 | C3 | N | H9 | 80.3° | 34.5° |
| N | C3 | C7 | C8 | 5.4° | 0.1° |
| C3 | N | C2 | H9 | 180.0° | 179.9° |
| C3 | N | C2 | O | 4.6° | 4.5° |
| C3 | N | C2 | C1 | 176.0° | 175.6° |
| N | C3 | C4 | H1 | 0.2° | 0.1° |
| C8 | C7 | C6 | H3 | 5.7° | 0.0° |
| C7 | C8 | H4 | H5 | 120.0° | 120.0° |
| C7 | C8 | H4 | H6 | 120.0° | 119.9° |
| C7 | C8 | H5 | H6 | 120.0° | 120.0° |
| N | C2 | O | C1 | 179.3° | 179.9° |
| N | C2 | C1 | C9 | 154.4° | 180.0° |
| N | C2 | C1 | C | 78.9° | 60.0° |
| N | C2 | C1 | H10 | 38.6° | 60.0° |
| O | C2 | C1 | C9 | 24.9° | 0.1° |
| O | C2 | C1 | C | 101.8° | 120.0° |
| O | C2 | N | H9 | 175.4° | 175.6° |
| O | C2 | C1 | H10 | 140.8° | 120.0° |
| CL | C12 | C13 | C11 | 179.3° | 179.2° |
| CL | C12 | C13 | C9 | 179.3° | 180.0° |
| CL | C12 | C11 | N2 | 178.0° | 179.8° |
| CL | C12 | C13 | H8 | 0.7° | 0.8° |
| CL | C12 | C11 | H11 | 1.9° | 0.3° |
| C2 | C1 | C9 | C13 | 84.1° | 120.0° |
| C2 | C1 | C9 | C | 125.8° | 119.9° |
| C2 | C1 | C9 | H10 | 115.8° | 120.0° |
| C2 | C1 | C | H10 | 117.5° | 120.0° |
| C2 | C1 | C9 | C10 | 94.1° | 60.5° |
| C1 | C2 | N | H9 | 4.0° | 4.3° |
| C2 | C1 | C | H12 | 180.0° | 60.0° |
| C2 | C1 | C | H13 | 60.0° | 60.0° |
| C2 | C1 | C | H14 | 60.0° | 180.0° |
| C12 | C13 | C9 | H8 | 180.0° | 179.2° |
| C12 | C13 | C9 | C1 | 177.2° | 180.0° |
| C12 | C13 | C9 | C10 | 1.1° | 0.5° |
| C13 | C12 | C11 | N2 | 1.3° | 0.6° |
| C13 | C12 | C11 | H11 | 178.8° | 179.5° |
| C9 | C13 | C12 | C11 | 0.0° | 0.8° |
| C13 | C9 | C1 | C10 | 178.2° | 179.5° |
| C13 | C9 | C1 | C | 150.1° | 120.0° |
| C13 | C9 | C10 | N2 | 1.2° | 0.0° |
| C13 | C9 | C10 | H7 | 178.8° | 179.7° |
| C13 | C9 | C1 | H10 | 31.7° | 0.0° |
| C12 | C11 | N2 | H11 | 180.0° | 179.9° |
| C12 | C11 | N2 | C10 | 1.2° | 0.1° |
| C11 | C12 | C13 | H8 | 180.0° | 180.0° |
| C9 | C1 | C | H10 | 118.4° | 120.1° |
| C1 | C9 | C10 | N2 | 177.1° | 179.5° |
| C1 | C9 | C10 | H7 | 2.9° | 0.2° |
| C1 | C9 | C13 | H8 | 2.8° | 0.7° |
| C9 | C1 | C | H12 | 56.0° | 60.0° |
| C9 | C1 | C | H13 | 64.1° | 180.0° |
| C9 | C1 | C | H14 | 175.9° | 60.0° |
| C | C1 | C9 | C10 | 31.7° | 59.5° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H14 | 120.0° | 120.0° |
| C1 | C | H13 | H14 | 120.0° | 120.0° |
| C9 | C10 | N2 | C11 | 0.1° | 0.3° |
| C9 | C10 | N2 | H7 | 180.0° | 179.7° |
| C10 | C9 | C13 | H8 | 178.8° | 179.7° |
| C10 | C9 | C1 | H10 | 150.1° | 179.5° |
| C11 | N2 | C10 | H7 | 179.9° | 179.9° |
| C10 | N2 | C11 | H11 | 178.8° | 180.0° |
| H2 | C5 | C6 | H3 | 0.7° | 0.0° |
| H4 | C8 | H5 | H6 | 120.0° | 120.0° |
| H10 | C1 | C | H12 | 62.5° | 179.9° |
| H10 | C1 | C | H13 | 177.5° | 59.9° |
| H10 | C1 | C | H14 | 57.5° | 60.1° |
| H12 | C | H13 | H14 | 120.0° | 120.0° |
