JFO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | doub | 1.32Å | 1.36Å | Aromatic |
| C1 | C4 | sing | 1.39Å | 1.43Å | Aromatic |
| C1 | O9 | sing | 1.36Å | 1.40Å | |
| N2 | C6 | sing | 1.33Å | 1.35Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C5 | sing | 1.40Å | 1.43Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | N8 | sing | 1.36Å | 1.39Å | Aromatic |
| C6 | N13 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | N8 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | N11 | sing | 1.38Å | 1.39Å | |
| C7 | C12 | sing | 1.46Å | 1.46Å | Aromatic |
| O9 | C10 | sing | 1.43Å | 1.46Å | |
| C12 | N13 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| N13 | C14 | sing | 1.36Å | 1.38Å | Aromatic |
| C14 | N15 | doub | 1.32Å | 1.35Å | Aromatic |
| C14 | C18 | sing | 1.48Å | 1.47Å | |
| N15 | C16 | sing | 1.33Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.48Å | |
| C18 | C19 | doub | 1.40Å | 1.40Å | Aromatic |
| C18 | C23 | sing | 1.40Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | CL24 | sing | 1.74Å | 1.69Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| N11 | H12 | sing | 0.97Å | 1.00Å | |
| N11 | H13 | sing | 0.97Å | 1.00Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C4 | 124.9° | 121.2° |
| N2 | C1 | O9 | 118.9° | 119.4° |
| C1 | N2 | C6 | 116.3° | 121.7° |
| C4 | C1 | O9 | 116.2° | 119.4° |
| C1 | C4 | C3 | 117.1° | 119.4° |
| C1 | C4 | H1 | 121.4° | 120.3° |
| C1 | O9 | C10 | 117.8° | 117.0° |
| N2 | C6 | C5 | 124.5° | 120.4° |
| N2 | C6 | N13 | 116.7° | 120.1° |
| C4 | C3 | C5 | 120.3° | 118.5° |
| C3 | C4 | H1 | 121.5° | 120.3° |
| C4 | C3 | H11 | 119.8° | 120.8° |
| C3 | C5 | C6 | 116.9° | 118.9° |
| C3 | C5 | N8 | 120.6° | 120.0° |
| C5 | C3 | H11 | 119.9° | 120.7° |
| C6 | C5 | N8 | 122.4° | 121.1° |
| C5 | C6 | N13 | 118.8° | 119.5° |
| C5 | N8 | C7 | 118.1° | 121.3° |
| C6 | N13 | C12 | 120.0° | 119.0° |
| C6 | N13 | C14 | 131.4° | 134.1° |
| N8 | C7 | N11 | 118.9° | 120.2° |
| N8 | C7 | C12 | 123.0° | 119.8° |
| N11 | C7 | C12 | 118.1° | 120.1° |
| C7 | N11 | H12 | 109.5° | 119.9° |
| C7 | N11 | H13 | 109.5° | 120.1° |
| C7 | C12 | N13 | 117.3° | 119.3° |
| C7 | C12 | C16 | 136.8° | 134.2° |
| O9 | C10 | H2 | 109.5° | 109.4° |
| O9 | C10 | H3 | 109.5° | 109.5° |
| O9 | C10 | H4 | 109.4° | 109.4° |
| N13 | C12 | C16 | 105.9° | 106.5° |
| C12 | N13 | C14 | 108.6° | 106.9° |
| C12 | C16 | N15 | 107.6° | 107.9° |
| C12 | C16 | C17 | 130.0° | 126.1° |
| N13 | C14 | N15 | 108.4° | 108.9° |
| N13 | C14 | C18 | 130.3° | 125.6° |
| N15 | C14 | C18 | 121.2° | 125.6° |
| C14 | N15 | C16 | 109.4° | 109.8° |
| C14 | C18 | C19 | 118.6° | 120.2° |
| C14 | C18 | C23 | 122.0° | 120.1° |
| N15 | C16 | C17 | 122.5° | 126.0° |
| C16 | C17 | H5 | 109.5° | 109.4° |
| C16 | C17 | H6 | 109.5° | 109.4° |
| C16 | C17 | H7 | 109.4° | 109.5° |
| C19 | C18 | C23 | 118.9° | 119.7° |
| C18 | C19 | C20 | 119.0° | 119.9° |
| C18 | C19 | H14 | 120.5° | 120.1° |
| C18 | C23 | C22 | 122.3° | 119.8° |
| C18 | C23 | CL24 | 118.8° | 120.1° |
| C19 | C20 | C21 | 120.6° | 120.2° |
| C19 | C20 | H8 | 119.7° | 120.0° |
| C20 | C19 | H14 | 120.5° | 120.0° |
| C20 | C21 | C22 | 121.1° | 120.3° |
| C21 | C20 | H8 | 119.7° | 119.9° |
| C20 | C21 | H9 | 119.5° | 119.9° |
| C21 | C22 | C23 | 117.9° | 120.1° |
| C22 | C21 | H9 | 119.4° | 119.8° |
| C21 | C22 | H10 | 121.1° | 119.9° |
| C22 | C23 | CL24 | 118.8° | 120.1° |
| C23 | C22 | H10 | 121.0° | 120.0° |
| H2 | C10 | H3 | 109.4° | 109.5° |
| H2 | C10 | H4 | 109.5° | 109.5° |
| H3 | C10 | H4 | 109.5° | 109.5° |
| H5 | C17 | H6 | 109.5° | 109.5° |
| H5 | C17 | H7 | 109.5° | 109.5° |
| H6 | C17 | H7 | 109.5° | 109.5° |
| H12 | N11 | H13 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C4 | O9 | 179.1° | 179.9° |
| N2 | C1 | C4 | C3 | 0.6° | 0.3° |
| C1 | N2 | C6 | C5 | 0.3° | 0.3° |
| C1 | N2 | C6 | N13 | 180.0° | 179.7° |
| N2 | C1 | O9 | C10 | 3.8° | 5.1° |
| N2 | C1 | C4 | H1 | 179.4° | 180.0° |
| C4 | C1 | N2 | C6 | 1.3° | 0.0° |
| C1 | C4 | C3 | H1 | 180.0° | 179.7° |
| C1 | C4 | C3 | C5 | 1.0° | 0.3° |
| C4 | C1 | O9 | C10 | 177.0° | 175.0° |
| C1 | C4 | C3 | H11 | 179.0° | 179.7° |
| O9 | C1 | N2 | C6 | 179.6° | 180.0° |
| O9 | C1 | C4 | C3 | 179.7° | 179.7° |
| O9 | C1 | C4 | H1 | 0.3° | 0.1° |
| C1 | O9 | C10 | H2 | 180.0° | 61.2° |
| C1 | O9 | C10 | H3 | 60.0° | 58.9° |
| C1 | O9 | C10 | H4 | 60.0° | 178.9° |
| N2 | C6 | C5 | C3 | 1.2° | 0.3° |
| N2 | C6 | C5 | N13 | 179.7° | 180.0° |
| N2 | C6 | C5 | N8 | 178.2° | 180.0° |
| N2 | C6 | N13 | C12 | 172.6° | 180.0° |
| N2 | C6 | N13 | C14 | 3.8° | 0.0° |
| C4 | C3 | C5 | H11 | 180.0° | 180.0° |
| C4 | C3 | C5 | C6 | 1.8° | 0.0° |
| C4 | C3 | C5 | N8 | 178.9° | 179.7° |
| C3 | C5 | C6 | N8 | 177.0° | 179.7° |
| C3 | C5 | C6 | N13 | 178.5° | 179.7° |
| C3 | C5 | N8 | C7 | 173.4° | 179.7° |
| C5 | C3 | C4 | H1 | 179.0° | 180.0° |
| C6 | C5 | N8 | C7 | 3.5° | 0.0° |
| C5 | C6 | N13 | C12 | 7.1° | 0.0° |
| C5 | C6 | N13 | C14 | 176.4° | 180.0° |
| C6 | C5 | C3 | H11 | 178.2° | 180.0° |
| N8 | C5 | C6 | N13 | 1.5° | 0.0° |
| C5 | N8 | C7 | N11 | 178.8° | 180.0° |
| C5 | N8 | C7 | C12 | 3.0° | 0.0° |
| N8 | C5 | C3 | H11 | 1.1° | 0.3° |
| C6 | N13 | C12 | C7 | 7.5° | 0.0° |
| C6 | N13 | C12 | C14 | 177.2° | 180.0° |
| C6 | N13 | C12 | C16 | 174.0° | 180.0° |
| C6 | N13 | C14 | N15 | 173.7° | 180.0° |
| C6 | N13 | C14 | C18 | 3.9° | 0.0° |
| N8 | C7 | N11 | C12 | 178.3° | 180.0° |
| N8 | C7 | C12 | N13 | 2.4° | 0.0° |
| N8 | C7 | C12 | C16 | 179.6° | 180.0° |
| N8 | C7 | N11 | H12 | 0.0° | 6.8° |
| N8 | C7 | N11 | H13 | 120.0° | 173.2° |
| N11 | C7 | C12 | N13 | 175.8° | 180.0° |
| N11 | C7 | C12 | C16 | 2.1° | 0.0° |
| C7 | N11 | H12 | H13 | 120.0° | 179.9° |
| C7 | C12 | N13 | C16 | 178.6° | 180.0° |
| C7 | C12 | N13 | C14 | 175.3° | 180.0° |
| C7 | C12 | C16 | N15 | 175.9° | 180.0° |
| C7 | C12 | C16 | C17 | 3.5° | 0.0° |
| C12 | C7 | N11 | H12 | 178.4° | 173.3° |
| C12 | C7 | N11 | H13 | 61.6° | 6.8° |
| O9 | C10 | H2 | H3 | 120.0° | 120.0° |
| O9 | C10 | H2 | H4 | 120.0° | 119.9° |
| O9 | C10 | H3 | H4 | 120.0° | 120.0° |
| C12 | N13 | C14 | N15 | 3.1° | 0.0° |
| C12 | N13 | C14 | C18 | 179.3° | 180.0° |
| N13 | C12 | C16 | N15 | 2.2° | 0.0° |
| N13 | C12 | C16 | C17 | 178.4° | 180.0° |
| C16 | C12 | N13 | C14 | 3.2° | 0.0° |
| C12 | C16 | N15 | C14 | 0.4° | 0.0° |
| C12 | C16 | N15 | C17 | 179.4° | 180.0° |
| C12 | C16 | C17 | H5 | 179.3° | 83.8° |
| C12 | C16 | C17 | H6 | 59.3° | 156.2° |
| C12 | C16 | C17 | H7 | 60.7° | 36.2° |
| N13 | C14 | N15 | C18 | 177.9° | 180.0° |
| N13 | C14 | N15 | C16 | 1.6° | 0.0° |
| N13 | C14 | C18 | C19 | 112.7° | 56.9° |
| N13 | C14 | C18 | C23 | 75.4° | 122.7° |
| C14 | N15 | C16 | C17 | 179.9° | 180.0° |
| N15 | C14 | C18 | C19 | 64.7° | 123.1° |
| N15 | C14 | C18 | C23 | 107.2° | 57.4° |
| C18 | C14 | N15 | C16 | 179.5° | 180.0° |
| C14 | C18 | C19 | C23 | 172.2° | 179.6° |
| C14 | C18 | C19 | C20 | 176.7° | 180.0° |
| C14 | C18 | C23 | C22 | 176.5° | 179.8° |
| C14 | C18 | C23 | CL24 | 3.6° | 0.2° |
| C14 | C18 | C19 | H14 | 3.3° | 0.5° |
| N15 | C16 | C17 | H5 | 0.0° | 96.3° |
| N15 | C16 | C17 | H6 | 120.0° | 23.8° |
| N15 | C16 | C17 | H7 | 120.0° | 143.7° |
| C16 | C17 | H5 | H6 | 120.0° | 120.0° |
| C16 | C17 | H5 | H7 | 120.0° | 120.0° |
| C16 | C17 | H6 | H7 | 119.9° | 120.0° |
| C18 | C19 | C20 | H14 | 180.0° | 179.6° |
| C18 | C19 | C20 | C21 | 2.5° | 0.1° |
| C19 | C18 | C23 | C22 | 4.6° | 0.7° |
| C19 | C18 | C23 | CL24 | 175.5° | 179.8° |
| C18 | C19 | C20 | H8 | 177.5° | 179.8° |
| C23 | C18 | C19 | C20 | 4.6° | 0.4° |
| C18 | C23 | C22 | C21 | 2.2° | 0.4° |
| C18 | C23 | C22 | CL24 | 179.9° | 179.6° |
| C18 | C23 | C22 | H10 | 177.7° | 179.5° |
| C23 | C18 | C19 | H14 | 175.4° | 180.0° |
| C19 | C20 | C21 | H8 | 180.0° | 179.7° |
| C19 | C20 | C21 | C22 | 0.1° | 0.3° |
| C19 | C20 | C21 | H9 | 179.9° | 179.7° |
| C20 | C21 | C22 | H9 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.0° | 0.0° |
| C20 | C21 | C22 | H10 | 180.0° | 180.0° |
| C21 | C20 | C19 | H14 | 177.5° | 179.5° |
| C21 | C22 | C23 | H10 | 180.0° | 180.0° |
| C21 | C22 | C23 | CL24 | 177.9° | 180.0° |
| C22 | C21 | C20 | H8 | 179.9° | 180.0° |
| C23 | C22 | C21 | H9 | 180.0° | 180.0° |
| CL24 | C23 | C22 | H10 | 2.1° | 0.0° |
| H1 | C4 | C3 | H11 | 1.0° | 0.0° |
| H2 | C10 | H3 | H4 | 120.0° | 120.0° |
| H5 | C17 | H6 | H7 | 120.0° | 120.1° |
| H8 | C20 | C21 | H9 | 0.1° | 0.0° |
| H8 | C20 | C19 | H14 | 2.5° | 0.2° |
| H9 | C21 | C22 | H10 | 0.0° | 0.0° |
