M39
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F26 | C17 | sing | 1.35Å | 1.49Å | |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.50Å | |
| C12 | S11 | sing | 1.81Å | 1.78Å | |
| N1 | N5 | sing | 1.40Å | 1.42Å | Aromatic |
| N1 | C2 | doub | 1.31Å | 1.35Å | Aromatic |
| N6 | C2 | sing | 1.36Å | 1.36Å | |
| N6 | C7 | doub | 1.31Å | 1.37Å | |
| N5 | C4 | sing | 1.34Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.47Å | 1.48Å | Aromatic |
| S11 | C7 | sing | 1.76Å | 1.70Å | |
| C7 | N8 | sing | 1.37Å | 1.45Å | |
| C4 | C3 | doub | 1.37Å | 1.43Å | Aromatic |
| C3 | C9 | sing | 1.47Å | 1.49Å | |
| N8 | C9 | sing | 1.35Å | 1.44Å | |
| N8 | C19 | sing | 1.40Å | 1.45Å | |
| C9 | O10 | doub | 1.22Å | 1.25Å | |
| C19 | C20 | doub | 1.39Å | 1.42Å | Aromatic |
| C19 | C24 | sing | 1.39Å | 1.50Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C24 | sing | 1.51Å | 1.49Å | |
| C24 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| N5 | H2 | sing | 0.97Å | 1.00Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C23 | H6 | sing | 1.08Å | 1.08Å | |
| C25 | H7 | sing | 1.09Å | 1.10Å | |
| C25 | H8 | sing | 1.09Å | 1.10Å | |
| C25 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F26 | C17 | C16 | 118.1° | 120.0° |
| F26 | C17 | C18 | 120.3° | 120.0° |
| C17 | C16 | C15 | 119.1° | 120.0° |
| C16 | C17 | C18 | 121.5° | 120.0° |
| C17 | C16 | H15 | 120.4° | 120.0° |
| C16 | C15 | C14 | 119.7° | 120.0° |
| C16 | C15 | H14 | 120.1° | 120.0° |
| C15 | C16 | H15 | 120.4° | 120.0° |
| C17 | C18 | C13 | 119.1° | 120.0° |
| C17 | C18 | H12 | 120.5° | 120.0° |
| C15 | C14 | C13 | 120.7° | 120.0° |
| C15 | C14 | H13 | 119.6° | 120.0° |
| C14 | C15 | H14 | 120.1° | 120.0° |
| C18 | C13 | C14 | 119.8° | 120.0° |
| C18 | C13 | C12 | 120.6° | 120.0° |
| C13 | C18 | H12 | 120.5° | 120.0° |
| C14 | C13 | C12 | 119.6° | 120.0° |
| C13 | C14 | H13 | 119.7° | 120.0° |
| C13 | C12 | S11 | 113.3° | 109.4° |
| C13 | C12 | H10 | 108.5° | 109.5° |
| C13 | C12 | H11 | 108.5° | 109.5° |
| C12 | S11 | C7 | 103.8° | 100.0° |
| S11 | C12 | H10 | 108.5° | 109.4° |
| S11 | C12 | H11 | 108.5° | 109.5° |
| N5 | N1 | C2 | 112.2° | 109.1° |
| N1 | N5 | C4 | 108.1° | 109.8° |
| N1 | N5 | H2 | 125.9° | 125.1° |
| N1 | C2 | N6 | 136.4° | 135.1° |
| N1 | C2 | C3 | 103.8° | 106.6° |
| C2 | N6 | C7 | 123.0° | 121.4° |
| N6 | C2 | C3 | 119.8° | 118.3° |
| N6 | C7 | S11 | 112.5° | 118.1° |
| N6 | C7 | N8 | 122.7° | 123.9° |
| N5 | C4 | C3 | 107.5° | 107.8° |
| N5 | C4 | H1 | 126.2° | 126.1° |
| C4 | N5 | H2 | 125.9° | 125.1° |
| C2 | C3 | C4 | 108.4° | 106.7° |
| C2 | C3 | C9 | 117.7° | 117.7° |
| S11 | C7 | N8 | 124.7° | 118.0° |
| C7 | N8 | C9 | 116.7° | 121.2° |
| C7 | N8 | C19 | 124.2° | 119.4° |
| C4 | C3 | C9 | 134.0° | 135.7° |
| C3 | C4 | H1 | 126.2° | 126.1° |
| C3 | C9 | N8 | 120.1° | 117.6° |
| C3 | C9 | O10 | 116.4° | 121.2° |
| C9 | N8 | C19 | 119.0° | 119.4° |
| N8 | C9 | O10 | 123.5° | 121.2° |
| N8 | C19 | C20 | 116.0° | 120.1° |
| N8 | C19 | C24 | 128.6° | 120.1° |
| C20 | C19 | C24 | 115.4° | 119.9° |
| C19 | C20 | C21 | 122.6° | 119.9° |
| C19 | C20 | H3 | 118.7° | 120.0° |
| C19 | C24 | C25 | 122.2° | 120.0° |
| C19 | C24 | C23 | 120.3° | 119.9° |
| C20 | C21 | C22 | 120.3° | 120.1° |
| C21 | C20 | H3 | 118.7° | 120.0° |
| C20 | C21 | H4 | 119.8° | 120.0° |
| C25 | C24 | C23 | 117.5° | 120.0° |
| C24 | C25 | H7 | 109.5° | 109.5° |
| C24 | C25 | H8 | 109.5° | 109.5° |
| C24 | C25 | H9 | 109.5° | 109.5° |
| C24 | C23 | C22 | 120.7° | 120.0° |
| C24 | C23 | H6 | 119.7° | 119.9° |
| C21 | C22 | C23 | 120.6° | 120.2° |
| C22 | C21 | H4 | 119.9° | 120.0° |
| C21 | C22 | H5 | 119.7° | 119.9° |
| C23 | C22 | H5 | 119.7° | 119.9° |
| C22 | C23 | H6 | 119.7° | 120.0° |
| H7 | C25 | H8 | 109.4° | 109.4° |
| H7 | C25 | H9 | 109.5° | 109.5° |
| H8 | C25 | H9 | 109.5° | 109.5° |
| H10 | C12 | H11 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F26 | C17 | C16 | C18 | 179.9° | 179.9° |
| F26 | C17 | C16 | C15 | 180.0° | 179.7° |
| F26 | C17 | C18 | C13 | 179.5° | 180.0° |
| F26 | C17 | C18 | H12 | 0.5° | 0.1° |
| F26 | C17 | C16 | H15 | 0.0° | 0.1° |
| C17 | C16 | C15 | H15 | 180.0° | 179.8° |
| C17 | C16 | C15 | C14 | 0.4° | 0.3° |
| C16 | C17 | C18 | C13 | 0.7° | 0.1° |
| C16 | C17 | C18 | H12 | 179.3° | 180.0° |
| C17 | C16 | C15 | H14 | 179.6° | 179.8° |
| C15 | C16 | C17 | C18 | 0.2° | 0.2° |
| C16 | C15 | C14 | H14 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.4° | 0.1° |
| C16 | C15 | C14 | H13 | 179.6° | 180.0° |
| C17 | C18 | C13 | H12 | 180.0° | 179.9° |
| C17 | C18 | C13 | C14 | 0.6° | 0.3° |
| C17 | C18 | C13 | C12 | 179.7° | 180.0° |
| C18 | C17 | C16 | H15 | 179.8° | 180.0° |
| C15 | C14 | C13 | C18 | 0.1° | 0.2° |
| C15 | C14 | C13 | H13 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 179.8° | 179.9° |
| C14 | C15 | C16 | H15 | 179.6° | 179.9° |
| C18 | C13 | C14 | C12 | 179.7° | 179.7° |
| C18 | C13 | C12 | S11 | 118.3° | 90.1° |
| C18 | C13 | C12 | H10 | 121.1° | 29.9° |
| C18 | C13 | C12 | H11 | 2.3° | 150.0° |
| C18 | C13 | C14 | H13 | 179.9° | 179.7° |
| C14 | C13 | C12 | S11 | 62.1° | 90.3° |
| C14 | C13 | C12 | H10 | 58.5° | 149.8° |
| C14 | C13 | C12 | H11 | 177.4° | 29.7° |
| C14 | C13 | C18 | H12 | 179.4° | 179.8° |
| C13 | C14 | C15 | H14 | 179.6° | 180.0° |
| C13 | C12 | S11 | H10 | 120.6° | 120.0° |
| C13 | C12 | S11 | H11 | 120.6° | 120.0° |
| C13 | C12 | S11 | C7 | 149.6° | 180.0° |
| C13 | C12 | H10 | H11 | 118.3° | 120.0° |
| C12 | C13 | C18 | H12 | 0.3° | 0.1° |
| C12 | C13 | C14 | H13 | 0.2° | 0.0° |
| C12 | S11 | C7 | N6 | 4.8° | 0.0° |
| C12 | S11 | C7 | N8 | 173.8° | 179.8° |
| S11 | C12 | H10 | H11 | 118.2° | 120.0° |
| N5 | N1 | C2 | N6 | 179.8° | 179.9° |
| N1 | N5 | C4 | H2 | 180.0° | 179.9° |
| N5 | N1 | C2 | C3 | 0.1° | 0.0° |
| N1 | N5 | C4 | C3 | 0.8° | 0.0° |
| N1 | N5 | C4 | H1 | 179.2° | 179.9° |
| N1 | C2 | N6 | C3 | 179.7° | 179.9° |
| N1 | C2 | N6 | C7 | 179.8° | 180.0° |
| C2 | N1 | N5 | C4 | 0.5° | 0.0° |
| N1 | C2 | C3 | C4 | 0.6° | 0.1° |
| N1 | C2 | C3 | C9 | 179.5° | 180.0° |
| C2 | N1 | N5 | H2 | 179.5° | 179.9° |
| C2 | N6 | C7 | S11 | 179.8° | 180.0° |
| C2 | N6 | C7 | N8 | 1.2° | 0.2° |
| N6 | C2 | C3 | C4 | 179.6° | 180.0° |
| N6 | C2 | C3 | C9 | 0.3° | 0.0° |
| C7 | N6 | C2 | C3 | 0.5° | 0.1° |
| N6 | C7 | S11 | N8 | 178.5° | 179.8° |
| N6 | C7 | N8 | C9 | 1.0° | 0.5° |
| N6 | C7 | N8 | C19 | 177.6° | 179.8° |
| N5 | C4 | C3 | C2 | 0.9° | 0.1° |
| N5 | C4 | C3 | H1 | 180.0° | 179.9° |
| N5 | C4 | C3 | C9 | 179.2° | 180.0° |
| C2 | C3 | C4 | C9 | 179.9° | 180.0° |
| C2 | C3 | C9 | N8 | 0.4° | 0.2° |
| C2 | C3 | C9 | O10 | 179.8° | 180.0° |
| C2 | C3 | C4 | H1 | 179.1° | 180.0° |
| S11 | C7 | N8 | C9 | 179.4° | 179.7° |
| S11 | C7 | N8 | C19 | 4.0° | 0.0° |
| C7 | S11 | C12 | H10 | 89.8° | 60.0° |
| C7 | S11 | C12 | H11 | 29.0° | 60.0° |
| C7 | N8 | C9 | C3 | 0.2° | 0.5° |
| C7 | N8 | C9 | C19 | 176.7° | 179.7° |
| C7 | N8 | C9 | O10 | 179.6° | 179.8° |
| C7 | N8 | C19 | C20 | 119.1° | 89.7° |
| C7 | N8 | C19 | C24 | 59.5° | 90.0° |
| C4 | C3 | C9 | N8 | 179.5° | 179.7° |
| C4 | C3 | C9 | O10 | 0.3° | 0.0° |
| C3 | C4 | N5 | H2 | 179.2° | 180.0° |
| C3 | C9 | N8 | O10 | 179.8° | 179.8° |
| C3 | C9 | N8 | C19 | 176.9° | 179.8° |
| C9 | C3 | C4 | H1 | 0.8° | 0.1° |
| C9 | N8 | C19 | C20 | 57.4° | 90.0° |
| C9 | N8 | C19 | C24 | 124.0° | 90.3° |
| C19 | N8 | C9 | O10 | 2.8° | 0.0° |
| N8 | C19 | C20 | C24 | 178.8° | 179.7° |
| N8 | C19 | C20 | C21 | 180.0° | 180.0° |
| N8 | C19 | C24 | C25 | 0.6° | 0.0° |
| N8 | C19 | C24 | C23 | 179.6° | 179.7° |
| N8 | C19 | C20 | H3 | 0.0° | 0.0° |
| C19 | C20 | C21 | H3 | 180.0° | 180.0° |
| C20 | C19 | C24 | C25 | 179.1° | 179.7° |
| C20 | C19 | C24 | C23 | 1.0° | 0.6° |
| C19 | C20 | C21 | C22 | 1.1° | 0.0° |
| C19 | C20 | C21 | H4 | 178.9° | 180.0° |
| C24 | C19 | C20 | C21 | 1.2° | 0.3° |
| C19 | C24 | C25 | C23 | 179.9° | 179.7° |
| C19 | C24 | C23 | C22 | 0.5° | 0.6° |
| C24 | C19 | C20 | H3 | 178.7° | 179.7° |
| C19 | C24 | C23 | H6 | 179.4° | 179.7° |
| C19 | C24 | C25 | H7 | 90.1° | 90.0° |
| C19 | C24 | C25 | H8 | 149.9° | 150.0° |
| C19 | C24 | C25 | H9 | 30.0° | 30.1° |
| C20 | C21 | C22 | H4 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.6° | 0.0° |
| C20 | C21 | C22 | H5 | 179.4° | 180.0° |
| C25 | C24 | C23 | C22 | 179.6° | 179.7° |
| C25 | C24 | C23 | H6 | 0.5° | 0.0° |
| C24 | C25 | H7 | H8 | 120.0° | 120.0° |
| C24 | C25 | H7 | H9 | 120.0° | 120.0° |
| C24 | C25 | H8 | H9 | 120.0° | 120.0° |
| C24 | C23 | C22 | C21 | 0.3° | 0.3° |
| C24 | C23 | C22 | H6 | 180.0° | 179.7° |
| C24 | C23 | C22 | H5 | 179.7° | 179.7° |
| C23 | C24 | C25 | H7 | 90.0° | 89.6° |
| C23 | C24 | C25 | H8 | 30.0° | 30.3° |
| C23 | C24 | C25 | H9 | 149.9° | 150.3° |
| C21 | C22 | C23 | H5 | 180.0° | 180.0° |
| C22 | C21 | C20 | H3 | 178.9° | 180.0° |
| C21 | C22 | C23 | H6 | 179.6° | 180.0° |
| C23 | C22 | C21 | H4 | 179.4° | 180.0° |
| H1 | C4 | N5 | H2 | 0.8° | 0.1° |
| H3 | C20 | C21 | H4 | 1.1° | 0.0° |
| H4 | C21 | C22 | H5 | 0.6° | 0.0° |
| H5 | C22 | C23 | H6 | 0.3° | 0.0° |
| H7 | C25 | H8 | H9 | 120.0° | 120.1° |
| H13 | C14 | C15 | H14 | 0.4° | 0.1° |
| H14 | C15 | C16 | H15 | 0.4° | 0.0° |
