YMI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.37Å | 1.39Å | Aromatic |
| C1 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C6 | sing | 1.47Å | 1.46Å | |
| N2 | N4 | sing | 1.28Å | 1.36Å | Aromatic |
| N2 | C12 | sing | 1.46Å | 1.46Å | |
| C3 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| N4 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | C7 | sing | 1.48Å | 1.47Å | |
| C6 | O8 | doub | 1.21Å | 1.22Å | |
| C6 | O11 | sing | 1.35Å | 1.30Å | |
| C7 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.37Å | Aromatic |
| C13 | F16 | sing | 1.35Å | 1.36Å | |
| C13 | C15 | doub | 1.39Å | 1.37Å | Aromatic |
| C10 | H19 | sing | 1.08Å | 1.08Å | |
| C15 | H25 | sing | 1.08Å | 1.08Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | H23 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.08Å | 1.08Å | |
| C3 | H17 | sing | 1.08Å | 1.08Å | |
| C9 | H18 | sing | 1.08Å | 1.08Å | |
| O11 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C3 | 106.5° | 106.5° |
| N2 | C1 | C6 | 124.2° | 126.8° |
| C1 | N2 | N4 | 111.1° | 109.9° |
| C1 | N2 | C12 | 129.1° | 125.1° |
| C3 | C1 | C6 | 129.3° | 126.8° |
| C1 | C3 | C5 | 105.7° | 105.3° |
| C1 | C3 | H17 | 127.1° | 127.4° |
| C1 | C6 | O8 | 124.1° | 120.0° |
| C1 | C6 | O11 | 112.3° | 120.0° |
| N4 | N2 | C12 | 119.8° | 125.1° |
| N2 | N4 | C5 | 105.5° | 110.8° |
| N2 | C12 | H22 | 109.5° | 109.5° |
| N2 | C12 | H23 | 109.5° | 109.5° |
| N2 | C12 | H21 | 109.5° | 109.5° |
| C3 | C5 | N4 | 111.2° | 107.6° |
| C3 | C5 | C7 | 128.5° | 126.2° |
| C5 | C3 | H17 | 127.1° | 127.3° |
| N4 | C5 | C7 | 120.4° | 126.2° |
| C5 | C7 | C9 | 120.7° | 120.1° |
| C5 | C7 | C10 | 120.7° | 120.1° |
| O8 | C6 | O11 | 123.6° | 120.0° |
| C6 | O11 | H20 | 109.5° | 117.0° |
| C9 | C7 | C10 | 118.6° | 119.8° |
| C7 | C9 | C15 | 120.8° | 119.9° |
| C7 | C9 | H18 | 119.5° | 120.0° |
| C7 | C10 | C14 | 120.9° | 120.0° |
| C7 | C10 | H19 | 119.6° | 120.0° |
| C9 | C15 | C13 | 118.3° | 120.1° |
| C9 | C15 | H25 | 120.8° | 119.9° |
| C15 | C9 | H18 | 119.6° | 120.1° |
| C10 | C14 | C13 | 118.3° | 120.0° |
| C14 | C10 | H19 | 119.5° | 120.0° |
| C10 | C14 | H24 | 120.8° | 120.0° |
| C14 | C13 | F16 | 118.5° | 119.9° |
| C14 | C13 | C15 | 122.9° | 120.2° |
| C13 | C14 | H24 | 120.8° | 120.0° |
| F16 | C13 | C15 | 118.6° | 119.9° |
| C13 | C15 | H25 | 120.8° | 119.9° |
| H22 | C12 | H23 | 109.5° | 109.5° |
| H22 | C12 | H21 | 109.5° | 109.5° |
| H23 | C12 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C3 | C6 | 180.0° | 179.8° |
| C1 | N2 | N4 | C12 | 180.0° | 179.9° |
| N2 | C1 | C3 | C5 | 0.1° | 0.0° |
| C1 | N2 | N4 | C5 | 0.0° | 0.0° |
| N2 | C1 | C6 | O8 | 167.6° | 180.0° |
| N2 | C1 | C6 | O11 | 12.7° | 0.0° |
| C1 | N2 | C12 | H22 | 180.0° | 90.0° |
| C1 | N2 | C12 | H23 | 60.0° | 150.0° |
| C1 | N2 | C12 | H21 | 60.0° | 30.1° |
| N2 | C1 | C3 | H17 | 179.9° | 180.0° |
| C3 | C1 | N2 | N4 | 0.1° | 0.0° |
| C3 | C1 | N2 | C12 | 179.9° | 180.0° |
| C1 | C3 | C5 | H17 | 180.0° | 180.0° |
| C1 | C3 | C5 | N4 | 0.1° | 0.0° |
| C1 | C3 | C5 | C7 | 179.9° | 180.0° |
| C3 | C1 | C6 | O8 | 12.4° | 0.3° |
| C3 | C1 | C6 | O11 | 167.2° | 179.7° |
| C6 | C1 | N2 | N4 | 179.9° | 179.7° |
| C6 | C1 | N2 | C12 | 0.1° | 0.2° |
| C6 | C1 | C3 | C5 | 179.9° | 179.8° |
| C1 | C6 | O8 | O11 | 179.6° | 179.9° |
| C6 | C1 | C3 | H17 | 0.1° | 0.2° |
| C1 | C6 | O11 | H20 | 179.7° | 180.0° |
| N2 | N4 | C5 | C3 | 0.0° | 0.0° |
| N2 | N4 | C5 | C7 | 179.9° | 180.0° |
| N4 | N2 | C12 | H22 | 0.0° | 89.9° |
| N4 | N2 | C12 | H23 | 120.0° | 30.0° |
| N4 | N2 | C12 | H21 | 120.0° | 150.0° |
| C12 | N2 | N4 | C5 | 180.0° | 180.0° |
| N2 | C12 | H22 | H23 | 120.0° | 120.0° |
| N2 | C12 | H22 | H21 | 120.0° | 120.0° |
| N2 | C12 | H23 | H21 | 120.0° | 120.0° |
| C3 | C5 | N4 | C7 | 180.0° | 180.0° |
| C3 | C5 | C7 | C9 | 180.0° | 180.0° |
| C3 | C5 | C7 | C10 | 0.0° | 0.0° |
| N4 | C5 | C7 | C9 | 0.1° | 0.0° |
| N4 | C5 | C7 | C10 | 180.0° | 180.0° |
| N4 | C5 | C3 | H17 | 179.9° | 179.9° |
| C5 | C7 | C9 | C10 | 179.9° | 180.0° |
| C5 | C7 | C9 | C15 | 180.0° | 180.0° |
| C5 | C7 | C10 | C14 | 179.9° | 180.0° |
| C5 | C7 | C10 | H19 | 0.1° | 0.3° |
| C7 | C5 | C3 | H17 | 0.1° | 0.1° |
| C5 | C7 | C9 | H18 | 0.0° | 0.1° |
| O8 | C6 | O11 | H20 | 0.0° | 0.0° |
| C7 | C9 | C15 | H18 | 180.0° | 179.9° |
| C9 | C7 | C10 | C14 | 0.0° | 0.0° |
| C7 | C9 | C15 | C13 | 0.1° | 0.3° |
| C9 | C7 | C10 | H19 | 180.0° | 179.7° |
| C7 | C9 | C15 | H25 | 179.9° | 179.7° |
| C10 | C7 | C9 | C15 | 0.1° | 0.0° |
| C7 | C10 | C14 | H19 | 180.0° | 179.7° |
| C7 | C10 | C14 | C13 | 0.1° | 0.3° |
| C7 | C10 | C14 | H24 | 180.0° | 179.7° |
| C10 | C7 | C9 | H18 | 179.9° | 179.9° |
| C9 | C15 | C13 | C14 | 0.0° | 0.6° |
| C9 | C15 | C13 | F16 | 179.9° | 180.0° |
| C9 | C15 | C13 | H25 | 180.0° | 179.4° |
| C10 | C14 | C13 | H24 | 180.0° | 180.0° |
| C10 | C14 | C13 | F16 | 179.9° | 180.0° |
| C10 | C14 | C13 | C15 | 0.0° | 0.6° |
| C14 | C13 | F16 | C15 | 179.9° | 179.5° |
| C13 | C14 | C10 | H19 | 179.9° | 180.0° |
| C14 | C13 | C15 | H25 | 180.0° | 180.0° |
| F16 | C13 | C15 | H25 | 0.1° | 0.6° |
| F16 | C13 | C14 | H24 | 0.1° | 0.0° |
| C15 | C13 | C14 | H24 | 180.0° | 179.5° |
| C13 | C15 | C9 | H18 | 179.9° | 179.6° |
| H19 | C10 | C14 | H24 | 0.1° | 0.1° |
| H25 | C15 | C9 | H18 | 0.1° | 0.2° |
| H22 | C12 | H23 | H21 | 120.0° | 120.0° |
