M4J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C24 | sing | 1.47Å | 1.46Å | |
| C24 | C23 | sing | 1.51Å | 1.52Å | |
| C5 | C | doub | 1.36Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.38Å | Aromatic |
| C6 | C4 | doub | 1.41Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.35Å | 1.38Å | Aromatic |
| C | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | O | doub | 1.21Å | 1.22Å | |
| C23 | N2 | sing | 1.35Å | 1.32Å | |
| C4 | C3 | sing | 1.41Å | 1.45Å | Aromatic |
| C7 | C8 | doub | 1.41Å | 1.40Å | Aromatic |
| N2 | C20 | sing | 1.40Å | 1.37Å | |
| C1 | C2 | doub | 1.37Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.38Å | Aromatic |
| C3 | C9 | doub | 1.47Å | 1.47Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.46Å | Aromatic |
| C8 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | N1 | sing | 1.40Å | 1.32Å | |
| C10 | C11 | doub | 1.36Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C14 | sing | 1.48Å | 1.48Å | |
| N1 | C14 | sing | 1.37Å | 1.33Å | Aromatic |
| N1 | N | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.37Å | 1.43Å | Aromatic |
| N | C16 | doub | 1.31Å | 1.33Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C25 | sing | 1.51Å | 1.52Å | |
| F1 | C25 | sing | 1.40Å | 1.32Å | |
| C25 | F2 | sing | 1.40Å | 1.30Å | |
| C25 | F | sing | 1.40Å | 1.32Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| N3 | H7 | sing | 1.01Å | 1.00Å | |
| N3 | H8 | sing | 1.01Å | 1.00Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C10 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H18 | sing | 1.08Å | 1.08Å | |
| C7 | H19 | sing | 1.08Å | 1.08Å | |
| C | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C24 | C23 | 111.6° | 109.5° |
| N3 | C24 | H5 | 108.9° | 109.4° |
| N3 | C24 | H6 | 108.9° | 109.5° |
| C24 | N3 | H7 | 109.5° | 111.0° |
| C24 | N3 | H8 | 109.4° | 111.0° |
| C24 | C23 | O | 122.4° | 120.0° |
| C24 | C23 | N2 | 113.9° | 120.0° |
| C23 | C24 | H5 | 108.9° | 109.5° |
| C23 | C24 | H6 | 108.9° | 109.5° |
| C | C5 | C4 | 121.1° | 119.7° |
| C5 | C | C1 | 120.4° | 120.9° |
| C | C5 | H3 | 119.5° | 120.2° |
| C5 | C | H20 | 119.8° | 119.5° |
| C5 | C4 | C6 | 122.2° | 120.9° |
| C5 | C4 | C3 | 118.0° | 119.2° |
| C4 | C5 | H3 | 119.5° | 120.1° |
| C4 | C6 | C7 | 124.3° | 121.4° |
| C6 | C4 | C3 | 119.7° | 119.9° |
| C4 | C6 | H4 | 117.8° | 119.3° |
| C6 | C7 | C8 | 120.3° | 121.4° |
| C7 | C6 | H4 | 117.8° | 119.3° |
| C6 | C7 | H19 | 119.8° | 119.3° |
| C | C1 | C2 | 120.1° | 120.8° |
| C | C1 | H1 | 120.0° | 119.6° |
| C1 | C | H20 | 119.8° | 119.5° |
| O | C23 | N2 | 123.7° | 120.0° |
| C23 | N2 | C20 | 126.9° | 120.0° |
| C23 | N2 | H10 | 116.6° | 120.0° |
| C4 | C3 | C2 | 119.8° | 119.7° |
| C4 | C3 | C9 | 116.6° | 118.8° |
| C7 | C8 | C9 | 118.3° | 119.9° |
| C7 | C8 | C13 | 120.7° | 120.8° |
| C8 | C7 | H19 | 119.9° | 119.3° |
| N2 | C20 | C21 | 124.9° | 120.1° |
| N2 | C20 | C19 | 116.9° | 119.9° |
| C20 | N2 | H10 | 116.5° | 120.0° |
| C1 | C2 | C3 | 120.4° | 119.7° |
| C2 | C1 | H1 | 119.9° | 119.6° |
| C1 | C2 | H2 | 119.8° | 120.1° |
| C2 | C3 | C9 | 123.5° | 121.5° |
| C3 | C2 | H2 | 119.8° | 120.2° |
| C3 | C9 | C8 | 120.6° | 118.6° |
| C3 | C9 | C10 | 120.8° | 121.3° |
| C21 | C20 | C19 | 118.2° | 120.0° |
| C20 | C21 | C22 | 119.8° | 120.0° |
| C20 | C21 | H11 | 120.1° | 119.9° |
| C20 | C19 | C18 | 121.6° | 120.0° |
| C20 | C19 | H13 | 119.2° | 120.0° |
| C9 | C8 | C13 | 121.0° | 119.3° |
| C8 | C9 | C10 | 118.6° | 120.0° |
| C8 | C13 | C12 | 118.5° | 119.5° |
| C8 | C13 | H16 | 120.8° | 120.3° |
| C21 | C22 | C17 | 122.2° | 120.0° |
| C22 | C21 | H11 | 120.1° | 120.0° |
| C21 | C22 | H12 | 118.9° | 120.0° |
| C9 | C10 | C11 | 119.6° | 120.1° |
| C9 | C10 | H17 | 120.2° | 120.0° |
| C19 | C18 | C17 | 121.5° | 120.0° |
| C18 | C19 | H13 | 119.2° | 120.0° |
| C19 | C18 | H14 | 119.3° | 120.0° |
| C13 | C12 | C11 | 120.3° | 120.5° |
| C13 | C12 | C14 | 118.1° | 119.8° |
| C12 | C13 | H16 | 120.7° | 120.2° |
| C22 | C17 | C18 | 116.7° | 120.0° |
| C22 | C17 | N1 | 121.1° | 120.0° |
| C17 | C22 | H12 | 118.9° | 120.0° |
| C18 | C17 | N1 | 122.1° | 120.0° |
| C17 | C18 | H14 | 119.3° | 120.0° |
| C17 | N1 | C14 | 129.1° | 126.1° |
| C17 | N1 | N | 115.1° | 126.2° |
| C10 | C11 | C12 | 121.8° | 120.6° |
| C11 | C10 | H17 | 120.2° | 120.0° |
| C10 | C11 | H18 | 119.1° | 119.7° |
| C11 | C12 | C14 | 120.8° | 119.8° |
| C12 | C11 | H18 | 119.1° | 119.7° |
| C12 | C14 | N1 | 134.8° | 126.4° |
| C12 | C14 | C15 | 120.1° | 126.4° |
| C14 | N1 | N | 115.0° | 107.7° |
| N1 | C14 | C15 | 103.2° | 107.3° |
| N1 | N | C16 | 102.5° | 108.6° |
| C14 | C15 | C16 | 106.0° | 107.9° |
| C14 | C15 | H15 | 127.0° | 126.1° |
| N | C16 | C15 | 112.7° | 108.6° |
| N | C16 | C25 | 121.5° | 125.7° |
| C15 | C16 | C25 | 125.8° | 125.8° |
| C16 | C15 | H15 | 127.0° | 126.0° |
| C16 | C25 | F1 | 110.3° | 109.4° |
| C16 | C25 | F2 | 109.3° | 109.5° |
| C16 | C25 | F | 112.5° | 109.5° |
| F1 | C25 | F2 | 106.6° | 109.5° |
| F1 | C25 | F | 108.7° | 109.5° |
| F2 | C25 | F | 109.4° | 109.5° |
| H5 | C24 | H6 | 109.5° | 109.4° |
| H7 | N3 | H8 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C24 | C23 | H5 | 120.3° | 120.0° |
| N3 | C24 | C23 | H6 | 120.4° | 120.0° |
| N3 | C24 | C23 | O | 5.1° | 0.0° |
| N3 | C24 | C23 | N2 | 173.8° | 180.0° |
| N3 | C24 | H5 | H6 | 119.0° | 120.0° |
| C24 | N3 | H7 | H8 | 120.0° | 124.0° |
| C24 | C23 | O | N2 | 178.8° | 180.0° |
| C24 | C23 | N2 | C20 | 179.9° | 174.9° |
| C23 | C24 | H5 | H6 | 119.0° | 120.0° |
| C23 | C24 | N3 | H7 | 180.0° | 56.0° |
| C23 | C24 | N3 | H8 | 60.0° | 180.0° |
| C24 | C23 | N2 | H10 | 0.1° | 5.0° |
| C | C5 | C4 | H3 | 180.0° | 179.4° |
| C | C5 | C4 | C6 | 179.7° | 179.6° |
| C5 | C | C1 | H20 | 180.0° | 179.4° |
| C | C5 | C4 | C3 | 4.9° | 0.3° |
| C5 | C | C1 | C2 | 3.0° | 0.6° |
| C5 | C | C1 | H1 | 177.0° | 179.6° |
| C5 | C4 | C6 | C3 | 175.3° | 179.9° |
| C5 | C4 | C6 | C7 | 179.6° | 180.0° |
| C4 | C5 | C | C1 | 4.2° | 0.6° |
| C5 | C4 | C3 | C2 | 4.5° | 0.0° |
| C5 | C4 | C3 | C9 | 178.1° | 180.0° |
| C5 | C4 | C6 | H4 | 0.4° | 0.0° |
| C4 | C5 | C | H20 | 175.8° | 180.0° |
| C4 | C6 | C7 | H4 | 180.0° | 180.0° |
| C4 | C6 | C7 | C8 | 5.1° | 0.1° |
| C6 | C4 | C3 | C2 | 180.0° | 179.9° |
| C6 | C4 | C3 | C9 | 2.6° | 0.1° |
| C6 | C4 | C5 | H3 | 0.3° | 0.2° |
| C4 | C6 | C7 | H19 | 175.0° | 180.0° |
| C7 | C6 | C4 | C3 | 4.3° | 0.0° |
| C6 | C7 | C8 | H19 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 4.1° | 0.1° |
| C6 | C7 | C8 | C13 | 178.1° | 180.0° |
| C | C1 | C2 | H1 | 180.0° | 179.8° |
| C | C1 | C2 | C3 | 2.7° | 0.2° |
| C | C1 | C2 | H2 | 177.3° | 179.8° |
| C1 | C | C5 | H3 | 175.8° | 180.0° |
| O | C23 | N2 | C20 | 1.0° | 5.1° |
| O | C23 | C24 | H5 | 115.3° | 120.0° |
| O | C23 | C24 | H6 | 125.4° | 120.0° |
| O | C23 | N2 | H10 | 179.0° | 175.0° |
| C23 | N2 | C20 | H10 | 180.0° | 179.9° |
| C23 | N2 | C20 | C21 | 1.1° | 146.8° |
| C23 | N2 | C20 | C19 | 177.5° | 33.4° |
| N2 | C23 | C24 | H5 | 65.8° | 60.1° |
| N2 | C23 | C24 | H6 | 53.5° | 59.9° |
| C4 | C3 | C2 | C1 | 3.4° | 0.0° |
| C4 | C3 | C2 | C9 | 177.2° | 180.0° |
| C4 | C3 | C9 | C8 | 2.0° | 0.0° |
| C4 | C3 | C9 | C10 | 178.0° | 180.0° |
| C4 | C3 | C2 | H2 | 176.5° | 180.0° |
| C3 | C4 | C5 | H3 | 175.1° | 179.7° |
| C3 | C4 | C6 | H4 | 175.7° | 179.9° |
| C7 | C8 | C9 | C3 | 2.7° | 0.1° |
| C7 | C8 | C9 | C13 | 177.8° | 179.8° |
| C7 | C8 | C9 | C10 | 177.3° | 179.9° |
| C7 | C8 | C13 | C12 | 176.3° | 180.0° |
| C8 | C7 | C6 | H4 | 174.9° | 180.0° |
| C7 | C8 | C13 | H16 | 3.6° | 0.1° |
| N2 | C20 | C21 | C19 | 178.6° | 179.8° |
| N2 | C20 | C21 | C22 | 179.9° | 180.0° |
| N2 | C20 | C19 | C18 | 179.3° | 180.0° |
| N2 | C20 | C21 | H11 | 0.1° | 0.0° |
| N2 | C20 | C19 | H13 | 0.6° | 0.1° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C9 | 179.4° | 180.0° |
| C2 | C1 | C | H20 | 177.0° | 180.0° |
| C2 | C3 | C9 | C8 | 179.2° | 180.0° |
| C2 | C3 | C9 | C10 | 0.8° | 0.0° |
| C3 | C2 | C1 | H1 | 177.3° | 180.0° |
| C3 | C9 | C8 | C10 | 180.0° | 180.0° |
| C3 | C9 | C8 | C13 | 179.5° | 179.9° |
| C3 | C9 | C10 | C11 | 178.0° | 179.9° |
| C9 | C3 | C2 | H2 | 0.6° | 0.0° |
| C3 | C9 | C10 | H17 | 2.0° | 0.0° |
| C20 | C21 | C22 | H11 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.6° | 0.3° |
| C20 | C21 | C22 | C17 | 1.9° | 0.0° |
| C21 | C20 | N2 | H10 | 178.8° | 33.2° |
| C20 | C21 | C22 | H12 | 178.1° | 180.0° |
| C21 | C20 | C19 | H13 | 179.4° | 179.7° |
| C19 | C20 | C21 | C22 | 1.3° | 0.3° |
| C20 | C19 | C18 | H13 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.5° | 0.0° |
| C19 | C20 | N2 | H10 | 2.5° | 146.6° |
| C19 | C20 | C21 | H11 | 178.8° | 179.8° |
| C20 | C19 | C18 | H14 | 179.5° | 180.0° |
| C9 | C8 | C13 | C12 | 1.4° | 0.2° |
| C8 | C9 | C10 | C11 | 2.0° | 0.0° |
| C9 | C8 | C13 | H16 | 178.6° | 180.0° |
| C8 | C9 | C10 | H17 | 178.0° | 180.0° |
| C9 | C8 | C7 | H19 | 176.0° | 179.9° |
| C13 | C8 | C9 | C10 | 0.5° | 0.1° |
| C8 | C13 | C12 | H16 | 180.0° | 179.8° |
| C8 | C13 | C12 | C11 | 3.9° | 0.2° |
| C8 | C13 | C12 | C14 | 173.3° | 179.9° |
| C13 | C8 | C7 | H19 | 1.9° | 0.1° |
| C21 | C22 | C17 | H12 | 180.0° | 179.9° |
| C21 | C22 | C17 | C18 | 1.8° | 0.2° |
| C21 | C22 | C17 | N1 | 177.3° | 180.0° |
| C9 | C10 | C11 | H17 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 4.6° | 0.0° |
| C9 | C10 | C11 | H18 | 175.4° | 180.0° |
| C19 | C18 | C17 | C22 | 1.1° | 0.2° |
| C19 | C18 | C17 | H14 | 180.0° | 180.0° |
| C19 | C18 | C17 | N1 | 176.6° | 180.0° |
| C13 | C12 | C11 | C10 | 5.6° | 0.1° |
| C13 | C12 | C11 | C14 | 169.1° | 179.9° |
| C13 | C12 | C14 | N1 | 29.9° | 26.9° |
| C13 | C12 | C14 | C15 | 131.2° | 152.9° |
| C13 | C12 | C11 | H18 | 174.4° | 179.9° |
| C22 | C17 | C18 | N1 | 175.5° | 179.8° |
| C22 | C17 | N1 | C14 | 138.3° | 135.1° |
| C22 | C17 | N1 | N | 52.9° | 45.4° |
| C17 | C22 | C21 | H11 | 178.1° | 180.0° |
| C22 | C17 | C18 | H14 | 178.9° | 179.8° |
| C18 | C17 | N1 | C14 | 46.4° | 45.1° |
| C18 | C17 | N1 | N | 122.4° | 134.5° |
| C18 | C17 | C22 | H12 | 178.2° | 179.7° |
| C17 | C18 | C19 | H13 | 179.4° | 179.9° |
| C17 | N1 | C14 | C12 | 20.2° | 0.1° |
| C17 | N1 | C14 | N | 168.8° | 179.6° |
| C17 | N1 | C14 | C15 | 176.6° | 179.9° |
| C17 | N1 | N | C16 | 176.9° | 179.9° |
| N1 | C17 | C22 | H12 | 2.7° | 0.1° |
| N1 | C17 | C18 | H14 | 3.4° | 0.1° |
| C10 | C11 | C12 | H18 | 180.0° | 180.0° |
| C10 | C11 | C12 | C14 | 174.7° | 180.0° |
| C11 | C12 | C14 | N1 | 160.8° | 153.2° |
| C11 | C12 | C14 | C15 | 38.2° | 27.0° |
| C11 | C12 | C13 | H16 | 176.1° | 180.0° |
| C12 | C11 | C10 | H17 | 175.4° | 180.0° |
| C12 | C14 | N1 | C15 | 163.2° | 179.9° |
| C12 | C14 | N1 | N | 171.0° | 179.7° |
| C12 | C14 | C15 | C16 | 172.1° | 179.7° |
| C12 | C14 | C15 | H15 | 7.9° | 0.0° |
| C14 | C12 | C13 | H16 | 6.8° | 0.1° |
| C14 | C12 | C11 | H18 | 5.3° | 0.0° |
| C14 | N1 | N | C16 | 6.5° | 0.3° |
| N1 | C14 | C15 | C16 | 5.8° | 0.4° |
| N1 | C14 | C15 | H15 | 174.2° | 179.9° |
| N | N1 | C14 | C15 | 7.8° | 0.4° |
| N1 | N | C16 | C15 | 2.2° | 0.0° |
| N1 | N | C16 | C25 | 178.6° | 179.9° |
| C14 | C15 | C16 | N | 2.2° | 0.3° |
| C14 | C15 | C16 | H15 | 180.0° | 179.7° |
| C14 | C15 | C16 | C25 | 176.9° | 179.8° |
| N | C16 | C15 | C25 | 179.1° | 180.0° |
| N | C16 | C25 | F1 | 84.5° | 125.0° |
| N | C16 | C25 | F2 | 32.4° | 5.1° |
| N | C16 | C25 | F | 154.1° | 115.0° |
| N | C16 | C15 | H15 | 177.8° | 180.0° |
| C15 | C16 | C25 | F1 | 96.5° | 55.0° |
| C15 | C16 | C25 | F2 | 146.6° | 175.0° |
| C15 | C16 | C25 | F | 25.0° | 64.9° |
| C16 | C25 | F1 | F2 | 118.5° | 120.0° |
| C16 | C25 | F1 | F | 123.7° | 120.0° |
| C16 | C25 | F2 | F | 123.5° | 120.0° |
| C25 | C16 | C15 | H15 | 3.1° | 0.1° |
| F1 | C25 | F2 | F | 117.3° | 120.0° |
| H1 | C1 | C2 | H2 | 2.7° | 0.0° |
| H1 | C1 | C | H20 | 3.0° | 0.2° |
| H3 | C5 | C | H20 | 4.2° | 0.6° |
| H4 | C6 | C7 | H19 | 5.1° | 0.1° |
| H5 | C24 | N3 | H7 | 59.7° | 64.0° |
| H5 | C24 | N3 | H8 | 60.3° | 60.0° |
| H6 | C24 | N3 | H7 | 59.6° | 176.1° |
| H6 | C24 | N3 | H8 | 179.6° | 59.9° |
| H11 | C21 | C22 | H12 | 1.9° | 0.1° |
| H13 | C19 | C18 | H14 | 0.6° | 0.0° |
| H17 | C10 | C11 | H18 | 4.6° | 0.0° |
