J4M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F25 | C24 | sing | 1.35Å | 1.35Å | |
| C24 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C23 | sing | 1.39Å | 1.38Å | Aromatic |
| N16 | C14 | sing | 1.35Å | 1.31Å | Aromatic |
| N16 | N17 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| C26 | C27 | sing | 1.39Å | 1.38Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.35Å | 1.39Å | Aromatic |
| N17 | C12 | doub | 1.32Å | 1.37Å | Aromatic |
| C13 | C12 | sing | 1.41Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.48Å | 1.47Å | |
| C27 | F28 | sing | 1.35Å | 1.35Å | |
| C27 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | N19 | sing | 1.37Å | 1.37Å | Aromatic |
| C10 | N9 | sing | 1.33Å | 1.33Å | Aromatic |
| C21 | C2 | sing | 1.51Å | 1.51Å | |
| N19 | N20 | sing | 1.40Å | 1.39Å | Aromatic |
| N19 | C8 | sing | 1.37Å | 1.37Å | Aromatic |
| N9 | C8 | doub | 1.33Å | 1.33Å | Aromatic |
| N20 | C5 | doub | 1.31Å | 1.31Å | Aromatic |
| C8 | C7 | sing | 1.41Å | 1.41Å | Aromatic |
| C2 | N4 | sing | 1.47Å | 1.47Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C5 | N4 | sing | 1.39Å | 1.39Å | |
| C5 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C7 | C6 | doub | 1.36Å | 1.36Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C26 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| N16 | H15 | sing | 0.97Å | 1.00Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F25 | C24 | C26 | 120.0° | 120.0° |
| F25 | C24 | C23 | 119.9° | 120.0° |
| C26 | C24 | C23 | 120.1° | 120.0° |
| C24 | C26 | C27 | 119.7° | 119.9° |
| C24 | C26 | H9 | 120.2° | 120.0° |
| C24 | C23 | C22 | 120.0° | 120.0° |
| C24 | C23 | H14 | 120.0° | 120.0° |
| C14 | N16 | N17 | 108.9° | 108.2° |
| N16 | C14 | C15 | 125.6° | 126.0° |
| N16 | C14 | C13 | 108.8° | 108.0° |
| C14 | N16 | H15 | 125.5° | 125.9° |
| N16 | N17 | C12 | 107.7° | 108.1° |
| N17 | N16 | H15 | 125.6° | 125.9° |
| C15 | C14 | C13 | 125.6° | 126.0° |
| C14 | C15 | H5 | 109.5° | 109.5° |
| C14 | C15 | H6 | 109.5° | 109.5° |
| C14 | C15 | H7 | 109.5° | 109.4° |
| C26 | C27 | F28 | 120.0° | 120.0° |
| C26 | C27 | C21 | 120.2° | 120.0° |
| C27 | C26 | H9 | 120.2° | 120.1° |
| C23 | C22 | C21 | 120.1° | 120.1° |
| C23 | C22 | H8 | 120.0° | 119.9° |
| C22 | C23 | H14 | 120.0° | 120.0° |
| C14 | C13 | C12 | 107.6° | 107.8° |
| C14 | C13 | H4 | 126.2° | 126.1° |
| N17 | C12 | C13 | 107.1° | 107.9° |
| N17 | C12 | C11 | 126.7° | 126.1° |
| C13 | C12 | C11 | 126.1° | 126.0° |
| C12 | C13 | H4 | 126.2° | 126.1° |
| C12 | C11 | C10 | 127.0° | 126.6° |
| C12 | C11 | N19 | 126.6° | 126.7° |
| F28 | C27 | C21 | 119.8° | 120.0° |
| C27 | C21 | C22 | 119.9° | 120.0° |
| C27 | C21 | C2 | 119.8° | 120.0° |
| C22 | C21 | C2 | 120.4° | 120.1° |
| C21 | C22 | H8 | 120.0° | 119.9° |
| C10 | C11 | N19 | 106.5° | 106.7° |
| C11 | C10 | N9 | 108.4° | 108.2° |
| C11 | C10 | H3 | 125.8° | 125.9° |
| C11 | N19 | N20 | 132.5° | 132.7° |
| C11 | N19 | C8 | 107.4° | 107.1° |
| C10 | N9 | C8 | 109.3° | 109.4° |
| N9 | C10 | H3 | 125.8° | 125.9° |
| C21 | C2 | N4 | 110.4° | 109.4° |
| C21 | C2 | C1 | 109.2° | 109.5° |
| C21 | C2 | H13 | 109.1° | 109.5° |
| N20 | N19 | C8 | 120.1° | 120.2° |
| N19 | N20 | C5 | 120.6° | 120.6° |
| N19 | C8 | N9 | 108.4° | 108.5° |
| N19 | C8 | C7 | 119.2° | 119.2° |
| N9 | C8 | C7 | 132.4° | 132.4° |
| N20 | C5 | N4 | 119.1° | 119.7° |
| N20 | C5 | C6 | 120.9° | 120.7° |
| C8 | C7 | C6 | 119.3° | 119.3° |
| C8 | C7 | H2 | 120.4° | 120.3° |
| N4 | C2 | C1 | 109.7° | 109.5° |
| C2 | N4 | C5 | 119.9° | 120.0° |
| N4 | C2 | H13 | 109.7° | 109.5° |
| C2 | N4 | H16 | 106.8° | 120.0° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C1 | C2 | H13 | 108.8° | 109.5° |
| N4 | C5 | C6 | 120.1° | 119.6° |
| C5 | N4 | H16 | 106.8° | 120.0° |
| C5 | C6 | C7 | 119.9° | 120.1° |
| C5 | C6 | H1 | 120.1° | 120.0° |
| C7 | C6 | H1 | 120.0° | 119.9° |
| C6 | C7 | H2 | 120.3° | 120.3° |
| H5 | C15 | H6 | 109.4° | 109.5° |
| H5 | C15 | H7 | 109.5° | 109.5° |
| H6 | C15 | H7 | 109.5° | 109.4° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H12 | 109.5° | 109.4° |
| H11 | C1 | H12 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F25 | C24 | C26 | C23 | 180.0° | 179.8° |
| F25 | C24 | C26 | C27 | 179.9° | 180.0° |
| F25 | C24 | C23 | C22 | 179.9° | 180.0° |
| F25 | C24 | C26 | H9 | 0.1° | 0.2° |
| F25 | C24 | C23 | H14 | 0.1° | 0.1° |
| C24 | C26 | C27 | H9 | 180.0° | 179.9° |
| C26 | C24 | C23 | C22 | 0.1° | 0.1° |
| C24 | C26 | C27 | F28 | 179.9° | 180.0° |
| C24 | C26 | C27 | C21 | 0.1° | 0.1° |
| C26 | C24 | C23 | H14 | 179.9° | 179.8° |
| C23 | C24 | C26 | C27 | 0.1° | 0.1° |
| C24 | C23 | C22 | H14 | 180.0° | 179.9° |
| C24 | C23 | C22 | C21 | 0.1° | 0.1° |
| C24 | C23 | C22 | H8 | 179.9° | 179.9° |
| C23 | C24 | C26 | H9 | 179.9° | 180.0° |
| C14 | N16 | N17 | H15 | 180.0° | 179.8° |
| N16 | C14 | C15 | C13 | 179.8° | 179.9° |
| C14 | N16 | N17 | C12 | 0.3° | 0.4° |
| N16 | C14 | C13 | C12 | 0.1° | 0.0° |
| N16 | C14 | C13 | H4 | 180.0° | 179.8° |
| N16 | C14 | C15 | H5 | 90.2° | 90.0° |
| N16 | C14 | C15 | H6 | 149.9° | 30.1° |
| N16 | C14 | C15 | H7 | 29.9° | 150.0° |
| N17 | N16 | C14 | C15 | 180.0° | 179.7° |
| N17 | N16 | C14 | C13 | 0.2° | 0.2° |
| N16 | N17 | C12 | C13 | 0.3° | 0.4° |
| N16 | N17 | C12 | C11 | 179.9° | 179.6° |
| C15 | C14 | C13 | C12 | 179.9° | 179.9° |
| C15 | C14 | C13 | H4 | 0.2° | 0.3° |
| C14 | C15 | H5 | H6 | 120.0° | 120.1° |
| C14 | C15 | H5 | H7 | 120.0° | 120.0° |
| C14 | C15 | H6 | H7 | 120.0° | 119.9° |
| C15 | C14 | N16 | H15 | 0.0° | 0.1° |
| C26 | C27 | F28 | C21 | 180.0° | 179.9° |
| C26 | C27 | C21 | C22 | 0.1° | 0.3° |
| C26 | C27 | C21 | C2 | 179.9° | 180.0° |
| C23 | C22 | C21 | C27 | 0.1° | 0.3° |
| C23 | C22 | C21 | H8 | 180.0° | 180.0° |
| C23 | C22 | C21 | C2 | 179.9° | 180.0° |
| C14 | C13 | C12 | N17 | 0.1° | 0.3° |
| C14 | C13 | C12 | H4 | 180.0° | 179.7° |
| C14 | C13 | C12 | C11 | 179.8° | 179.8° |
| C13 | C14 | C15 | H5 | 90.1° | 89.9° |
| C13 | C14 | C15 | H6 | 29.9° | 150.0° |
| C13 | C14 | C15 | H7 | 149.9° | 30.1° |
| C13 | C14 | N16 | H15 | 179.8° | 180.0° |
| N17 | C12 | C13 | C11 | 179.6° | 180.0° |
| N17 | C12 | C11 | C10 | 1.1° | 0.0° |
| N17 | C12 | C11 | N19 | 178.6° | 179.6° |
| N17 | C12 | C13 | H4 | 179.8° | 180.0° |
| C12 | N17 | N16 | H15 | 179.7° | 179.8° |
| C13 | C12 | C11 | C10 | 178.4° | 180.0° |
| C13 | C12 | C11 | N19 | 1.9° | 0.4° |
| C12 | C11 | C10 | N19 | 179.7° | 179.7° |
| C12 | C11 | C10 | N9 | 179.8° | 180.0° |
| C12 | C11 | N19 | N20 | 0.3° | 0.5° |
| C12 | C11 | N19 | C8 | 179.9° | 180.0° |
| C12 | C11 | C10 | H3 | 0.1° | 0.2° |
| C11 | C12 | C13 | H4 | 0.2° | 0.0° |
| F28 | C27 | C21 | C22 | 179.9° | 179.8° |
| F28 | C27 | C21 | C2 | 0.1° | 0.1° |
| F28 | C27 | C26 | H9 | 0.1° | 0.1° |
| C27 | C21 | C22 | C2 | 180.0° | 179.7° |
| C27 | C21 | C2 | N4 | 158.0° | 153.1° |
| C27 | C21 | C2 | C1 | 81.3° | 87.0° |
| C27 | C21 | C22 | H8 | 179.9° | 179.7° |
| C21 | C27 | C26 | H9 | 179.9° | 179.8° |
| C27 | C21 | C2 | H13 | 37.5° | 33.1° |
| C22 | C21 | C2 | N4 | 21.9° | 27.3° |
| C22 | C21 | C2 | C1 | 98.7° | 92.7° |
| C22 | C21 | C2 | H13 | 142.5° | 147.2° |
| C21 | C22 | C23 | H14 | 179.9° | 180.0° |
| C11 | C10 | N9 | H3 | 180.0° | 179.8° |
| C10 | C11 | N19 | N20 | 180.0° | 179.8° |
| C10 | C11 | N19 | C8 | 0.1° | 0.3° |
| C11 | C10 | N9 | C8 | 0.0° | 0.1° |
| N19 | C11 | C10 | N9 | 0.1° | 0.3° |
| C11 | N19 | N20 | C8 | 179.8° | 179.5° |
| C11 | N19 | C8 | N9 | 0.1° | 0.2° |
| C11 | N19 | N20 | C5 | 179.9° | 180.0° |
| C11 | N19 | C8 | C7 | 179.9° | 179.9° |
| N19 | C11 | C10 | H3 | 179.8° | 179.9° |
| C10 | N9 | C8 | N19 | 0.0° | 0.0° |
| C10 | N9 | C8 | C7 | 180.0° | 179.9° |
| C21 | C2 | N4 | C1 | 120.4° | 120.0° |
| C21 | C2 | N4 | H13 | 120.2° | 120.0° |
| C21 | C2 | C1 | H13 | 119.0° | 120.1° |
| C21 | C2 | N4 | C5 | 78.3° | 152.8° |
| C2 | C21 | C22 | H8 | 0.1° | 0.0° |
| C21 | C2 | C1 | H10 | 180.0° | 60.0° |
| C21 | C2 | C1 | H11 | 60.0° | 60.1° |
| C21 | C2 | C1 | H12 | 60.0° | 180.0° |
| C21 | C2 | N4 | H16 | 43.2° | 27.1° |
| N20 | N19 | C8 | N9 | 180.0° | 179.8° |
| N20 | N19 | C8 | C7 | 0.1° | 0.3° |
| N19 | N20 | C5 | N4 | 179.9° | 179.8° |
| N19 | N20 | C5 | C6 | 0.1° | 0.6° |
| N19 | C8 | N9 | C7 | 180.0° | 179.9° |
| C8 | N19 | N20 | C5 | 0.1° | 0.5° |
| N19 | C8 | C7 | C6 | 0.0° | 0.1° |
| N19 | C8 | C7 | H2 | 180.0° | 180.0° |
| N9 | C8 | C7 | C6 | 180.0° | 179.9° |
| N9 | C8 | C7 | H2 | 0.0° | 0.1° |
| C8 | N9 | C10 | H3 | 179.9° | 180.0° |
| N20 | C5 | N4 | C2 | 8.9° | 0.3° |
| N20 | C5 | N4 | C6 | 180.0° | 179.7° |
| N20 | C5 | C6 | C7 | 0.1° | 0.3° |
| N20 | C5 | C6 | H1 | 180.0° | 179.7° |
| N20 | C5 | N4 | H16 | 112.6° | 179.7° |
| C8 | C7 | C6 | C5 | 0.0° | 0.1° |
| C8 | C7 | C6 | H2 | 180.0° | 180.0° |
| C8 | C7 | C6 | H1 | 180.0° | 180.0° |
| N4 | C2 | C1 | H13 | 119.9° | 120.0° |
| C2 | N4 | C5 | H16 | 121.5° | 179.9° |
| C2 | N4 | C5 | C6 | 171.1° | 180.0° |
| N4 | C2 | C1 | H10 | 58.9° | 60.0° |
| N4 | C2 | C1 | H11 | 61.1° | 180.0° |
| N4 | C2 | C1 | H12 | 178.9° | 60.0° |
| C1 | C2 | N4 | C5 | 161.3° | 87.2° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C1 | C2 | N4 | H16 | 77.2° | 92.8° |
| N4 | C5 | C6 | C7 | 180.0° | 180.0° |
| N4 | C5 | C6 | H1 | 0.0° | 0.1° |
| C5 | N4 | C2 | H13 | 41.9° | 32.8° |
| C5 | C6 | C7 | H1 | 180.0° | 179.9° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C6 | C5 | N4 | H16 | 67.5° | 0.1° |
| H1 | C6 | C7 | H2 | 0.0° | 0.0° |
| H5 | C15 | H6 | H7 | 120.0° | 120.0° |
| H8 | C22 | C23 | H14 | 0.1° | 0.0° |
| H10 | C1 | H11 | H12 | 120.0° | 119.9° |
| H10 | C1 | C2 | H13 | 61.0° | 180.0° |
| H11 | C1 | C2 | H13 | 179.0° | 60.0° |
| H12 | C1 | C2 | H13 | 59.0° | 60.0° |
| H13 | C2 | N4 | H16 | 163.4° | 147.1° |
