JSF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.32Å | Aromatic |
| C2 | C8 | sing | 1.51Å | 1.51Å | |
| N3 | C4 | doub | 1.33Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | C9 | sing | 1.48Å | 1.47Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C7 | sing | 1.51Å | 1.51Å | |
| C9 | O10 | doub | 1.21Å | 1.22Å | |
| C9 | N11 | sing | 1.35Å | 1.35Å | |
| N11 | C12 | sing | 1.39Å | 1.40Å | |
| C12 | C13 | sing | 1.41Å | 1.43Å | Aromatic |
| C12 | N15 | doub | 1.32Å | 1.32Å | Aromatic |
| C13 | C14 | doub | 1.35Å | 1.37Å | Aromatic |
| C14 | N17 | sing | 1.37Å | 1.38Å | Aromatic |
| N15 | C16 | sing | 1.34Å | 1.34Å | Aromatic |
| C16 | N17 | sing | 1.37Å | 1.40Å | Aromatic |
| C16 | N20 | doub | 1.32Å | 1.33Å | Aromatic |
| N17 | C18 | sing | 1.37Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.36Å | 1.38Å | Aromatic |
| C19 | N20 | sing | 1.34Å | 1.35Å | Aromatic |
| C19 | C21 | sing | 1.48Å | 1.48Å | |
| C21 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.08Å | 1.08Å | |
| C24 | H10 | sing | 1.08Å | 1.08Å | |
| C26 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H12 | sing | 1.08Å | 1.08Å | |
| N11 | H13 | sing | 0.97Å | 1.00Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.5° | 119.3° |
| C1 | C2 | N3 | 121.1° | 120.9° |
| C1 | C2 | C8 | 120.6° | 119.6° |
| C2 | C1 | H12 | 119.7° | 120.3° |
| C1 | C6 | C5 | 117.4° | 118.5° |
| C1 | C6 | H1 | 121.3° | 120.7° |
| C6 | C1 | H12 | 119.7° | 120.3° |
| N3 | C2 | C8 | 118.3° | 119.5° |
| C2 | N3 | C4 | 120.4° | 121.6° |
| C2 | C8 | H5 | 109.5° | 109.5° |
| C2 | C8 | H6 | 109.5° | 109.4° |
| C2 | C8 | H7 | 109.5° | 109.5° |
| N3 | C4 | C5 | 121.8° | 120.6° |
| N3 | C4 | C9 | 116.3° | 119.7° |
| C5 | C4 | C9 | 121.7° | 119.7° |
| C4 | C5 | C6 | 118.8° | 119.0° |
| C4 | C5 | C7 | 120.9° | 120.5° |
| C4 | C9 | O10 | 120.0° | 120.0° |
| C4 | C9 | N11 | 117.7° | 120.0° |
| C6 | C5 | C7 | 120.4° | 120.5° |
| C5 | C6 | H1 | 121.3° | 120.7° |
| C5 | C7 | H2 | 109.5° | 109.4° |
| C5 | C7 | H3 | 109.5° | 109.4° |
| C5 | C7 | H4 | 109.5° | 109.5° |
| O10 | C9 | N11 | 121.8° | 120.0° |
| C9 | N11 | C12 | 123.9° | 120.0° |
| C9 | N11 | H13 | 118.0° | 120.1° |
| N11 | C12 | C13 | 124.4° | 119.9° |
| N11 | C12 | N15 | 115.9° | 119.9° |
| C12 | N11 | H13 | 118.0° | 119.9° |
| C13 | C12 | N15 | 119.7° | 120.2° |
| C12 | C13 | C14 | 119.0° | 119.3° |
| C12 | C13 | H8 | 120.5° | 120.3° |
| C12 | N15 | C16 | 122.2° | 120.8° |
| C13 | C14 | N17 | 119.5° | 119.2° |
| C14 | C13 | H8 | 120.5° | 120.4° |
| C13 | C14 | H14 | 120.2° | 120.4° |
| C14 | N17 | C16 | 119.2° | 120.2° |
| C14 | N17 | C18 | 134.7° | 132.4° |
| N17 | C14 | H14 | 120.3° | 120.4° |
| N15 | C16 | N17 | 120.4° | 120.3° |
| N15 | C16 | N20 | 129.7° | 131.6° |
| N17 | C16 | N20 | 110.0° | 108.1° |
| C16 | N17 | C18 | 106.1° | 107.4° |
| C16 | N20 | C19 | 107.7° | 109.2° |
| N17 | C18 | C19 | 106.4° | 107.0° |
| N17 | C18 | H15 | 126.8° | 126.5° |
| C18 | C19 | N20 | 109.9° | 108.3° |
| C18 | C19 | C21 | 127.3° | 125.8° |
| C19 | C18 | H15 | 126.8° | 126.5° |
| N20 | C19 | C21 | 122.7° | 125.9° |
| C19 | C21 | C22 | 118.0° | 120.1° |
| C19 | C21 | C26 | 120.6° | 120.1° |
| C22 | C21 | C26 | 121.2° | 119.8° |
| C21 | C22 | C23 | 119.6° | 119.8° |
| C21 | C22 | H9 | 120.2° | 120.1° |
| C21 | C26 | C25 | 118.8° | 119.8° |
| C21 | C26 | H11 | 120.6° | 120.0° |
| C22 | C23 | C24 | 119.5° | 120.2° |
| C23 | C22 | H9 | 120.2° | 120.1° |
| C22 | C23 | H16 | 120.2° | 119.9° |
| C23 | C24 | C25 | 120.7° | 120.2° |
| C23 | C24 | H10 | 119.6° | 119.9° |
| C24 | C23 | H16 | 120.2° | 120.0° |
| C24 | C25 | C26 | 120.1° | 120.2° |
| C25 | C24 | H10 | 119.7° | 119.9° |
| C24 | C25 | H17 | 119.9° | 119.9° |
| C25 | C26 | H11 | 120.6° | 120.1° |
| C26 | C25 | H17 | 119.9° | 119.9° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H2 | C7 | H4 | 109.5° | 109.5° |
| H3 | C7 | H4 | 109.4° | 109.5° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H5 | C8 | H7 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H12 | 180.0° | 180.0° |
| C1 | C2 | N3 | C8 | 179.9° | 180.0° |
| C1 | C2 | N3 | C4 | 0.7° | 0.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | H1 | 179.9° | 180.0° |
| C1 | C2 | C8 | H5 | 179.9° | 90.0° |
| C1 | C2 | C8 | H6 | 60.0° | 150.0° |
| C1 | C2 | C8 | H7 | 59.9° | 30.0° |
| C6 | C1 | C2 | N3 | 0.1° | 0.0° |
| C6 | C1 | C2 | C8 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.3° | 0.0° |
| C1 | C6 | C5 | H1 | 180.0° | 180.0° |
| C1 | C6 | C5 | C7 | 179.9° | 180.0° |
| C2 | N3 | C4 | C5 | 1.2° | 0.1° |
| C2 | N3 | C4 | C9 | 176.5° | 180.0° |
| N3 | C2 | C8 | H5 | 0.0° | 90.0° |
| N3 | C2 | C8 | H6 | 120.0° | 30.0° |
| N3 | C2 | C8 | H7 | 120.0° | 150.0° |
| N3 | C2 | C1 | H12 | 179.9° | 180.0° |
| C8 | C2 | N3 | C4 | 179.2° | 180.0° |
| C2 | C8 | H5 | H6 | 120.0° | 120.0° |
| C2 | C8 | H5 | H7 | 120.0° | 120.0° |
| C2 | C8 | H6 | H7 | 120.0° | 120.0° |
| C8 | C2 | C1 | H12 | 0.2° | 0.0° |
| N3 | C4 | C5 | C9 | 175.1° | 179.9° |
| N3 | C4 | C5 | C6 | 1.0° | 0.0° |
| N3 | C4 | C5 | C7 | 179.2° | 179.9° |
| N3 | C4 | C9 | O10 | 161.0° | 174.2° |
| N3 | C4 | C9 | N11 | 11.0° | 5.7° |
| C4 | C5 | C6 | C7 | 179.8° | 179.9° |
| C5 | C4 | C9 | O10 | 14.4° | 5.8° |
| C5 | C4 | C9 | N11 | 173.6° | 174.2° |
| C4 | C5 | C6 | H1 | 179.7° | 180.0° |
| C4 | C5 | C7 | H2 | 89.9° | 83.3° |
| C4 | C5 | C7 | H3 | 150.1° | 156.7° |
| C4 | C5 | C7 | H4 | 30.1° | 36.7° |
| C9 | C4 | C5 | C6 | 176.0° | 180.0° |
| C9 | C4 | C5 | C7 | 4.1° | 0.0° |
| C4 | C9 | O10 | N11 | 171.6° | 180.0° |
| C4 | C9 | N11 | C12 | 177.4° | 180.0° |
| C4 | C9 | N11 | H13 | 2.7° | 0.0° |
| C6 | C5 | C7 | H2 | 89.9° | 96.8° |
| C6 | C5 | C7 | H3 | 30.1° | 23.2° |
| C6 | C5 | C7 | H4 | 150.1° | 143.2° |
| C5 | C6 | C1 | H12 | 179.9° | 180.0° |
| C7 | C5 | C6 | H1 | 0.1° | 0.1° |
| C5 | C7 | H2 | H3 | 120.0° | 120.0° |
| C5 | C7 | H2 | H4 | 120.0° | 120.0° |
| C5 | C7 | H3 | H4 | 120.0° | 120.0° |
| O10 | C9 | N11 | C12 | 5.6° | 0.0° |
| O10 | C9 | N11 | H13 | 174.5° | 179.9° |
| C9 | N11 | C12 | H13 | 180.0° | 180.0° |
| C9 | N11 | C12 | C13 | 29.1° | 180.0° |
| C9 | N11 | C12 | N15 | 152.6° | 0.0° |
| N11 | C12 | C13 | N15 | 178.3° | 180.0° |
| N11 | C12 | C13 | C14 | 179.4° | 180.0° |
| N11 | C12 | N15 | C16 | 178.7° | 180.0° |
| N11 | C12 | C13 | H8 | 0.6° | 0.3° |
| C12 | C13 | C14 | H8 | 180.0° | 179.6° |
| C12 | C13 | C14 | N17 | 1.2° | 0.3° |
| C13 | C12 | N15 | C16 | 0.3° | 0.1° |
| C13 | C12 | N11 | H13 | 150.9° | 0.0° |
| C12 | C13 | C14 | H14 | 178.8° | 179.7° |
| N15 | C12 | C13 | C14 | 1.1° | 0.0° |
| C12 | N15 | C16 | N17 | 0.3° | 0.3° |
| C12 | N15 | C16 | N20 | 179.9° | 180.0° |
| N15 | C12 | C13 | H8 | 178.9° | 179.7° |
| N15 | C12 | N11 | H13 | 27.4° | 180.0° |
| C13 | C14 | N17 | H14 | 180.0° | 180.0° |
| C13 | C14 | N17 | C16 | 0.7° | 0.6° |
| C13 | C14 | N17 | C18 | 179.9° | 180.0° |
| C14 | N17 | C16 | N15 | 0.1° | 0.6° |
| C14 | N17 | C16 | C18 | 179.4° | 179.6° |
| C14 | N17 | C16 | N20 | 179.8° | 179.6° |
| C14 | N17 | C18 | C19 | 179.5° | 180.0° |
| N17 | C14 | C13 | H8 | 178.7° | 179.9° |
| C14 | N17 | C18 | H15 | 0.6° | 0.1° |
| N15 | C16 | N17 | N20 | 179.6° | 179.8° |
| N15 | C16 | N17 | C18 | 179.3° | 179.9° |
| N15 | C16 | N20 | C19 | 179.7° | 179.4° |
| C16 | N17 | C18 | C19 | 1.2° | 0.5° |
| N17 | C16 | N20 | C19 | 0.7° | 0.4° |
| C16 | N17 | C14 | H14 | 179.3° | 179.4° |
| C16 | N17 | C18 | H15 | 178.8° | 179.4° |
| N20 | C16 | N17 | C18 | 0.3° | 0.1° |
| C16 | N20 | C19 | C18 | 1.5° | 0.7° |
| C16 | N20 | C19 | C21 | 177.2° | 179.9° |
| N17 | C18 | C19 | H15 | 180.0° | 179.9° |
| N17 | C18 | C19 | N20 | 1.7° | 0.8° |
| N17 | C18 | C19 | C21 | 177.1° | 179.9° |
| C18 | N17 | C14 | H14 | 0.1° | 0.0° |
| C18 | C19 | N20 | C21 | 175.6° | 179.2° |
| C18 | C19 | C21 | C22 | 163.6° | 180.0° |
| C18 | C19 | C21 | C26 | 12.0° | 0.3° |
| N20 | C19 | C21 | C22 | 11.3° | 1.0° |
| N20 | C19 | C21 | C26 | 173.2° | 178.8° |
| N20 | C19 | C18 | H15 | 178.2° | 179.2° |
| C19 | C21 | C22 | C26 | 175.5° | 179.7° |
| C19 | C21 | C22 | C23 | 177.6° | 179.7° |
| C19 | C21 | C26 | C25 | 177.9° | 179.7° |
| C19 | C21 | C22 | H9 | 2.4° | 0.3° |
| C19 | C21 | C26 | H11 | 2.1° | 0.3° |
| C21 | C19 | C18 | H15 | 2.9° | 0.0° |
| C21 | C22 | C23 | H9 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 1.1° | 0.0° |
| C22 | C21 | C26 | C25 | 2.4° | 0.0° |
| C22 | C21 | C26 | H11 | 177.6° | 180.0° |
| C21 | C22 | C23 | H16 | 178.9° | 180.0° |
| C26 | C21 | C22 | C23 | 2.1° | 0.0° |
| C21 | C26 | C25 | C24 | 1.9° | 0.0° |
| C21 | C26 | C25 | H11 | 180.0° | 180.0° |
| C26 | C21 | C22 | H9 | 177.9° | 180.0° |
| C21 | C26 | C25 | H17 | 178.2° | 179.9° |
| C22 | C23 | C24 | H16 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.5° | 0.0° |
| C22 | C23 | C24 | H10 | 179.5° | 180.0° |
| C23 | C24 | C25 | H10 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.9° | 0.0° |
| C24 | C23 | C22 | H9 | 178.9° | 180.0° |
| C23 | C24 | C25 | H17 | 179.1° | 179.9° |
| C24 | C25 | C26 | H17 | 180.0° | 179.9° |
| C24 | C25 | C26 | H11 | 178.2° | 180.0° |
| C25 | C24 | C23 | H16 | 179.5° | 180.0° |
| C26 | C25 | C24 | H10 | 179.1° | 180.0° |
| H1 | C6 | C1 | H12 | 0.1° | 0.0° |
| H2 | C7 | H3 | H4 | 120.0° | 120.0° |
| H5 | C8 | H6 | H7 | 120.0° | 120.0° |
| H8 | C13 | C14 | H14 | 1.3° | 0.0° |
| H9 | C22 | C23 | H16 | 1.1° | 0.0° |
| H10 | C24 | C23 | H16 | 0.5° | 0.0° |
| H10 | C24 | C25 | H17 | 0.9° | 0.1° |
| H11 | C26 | C25 | H17 | 1.8° | 0.1° |
