JFF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | doub | 1.38Å | 1.50Å | Aromatic |
| C14 | C9 | sing | 1.40Å | 1.52Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.52Å | Aromatic |
| O5 | C15 | doub | 1.22Å | 1.16Å | |
| C9 | C1 | sing | 1.48Å | 1.52Å | |
| C9 | C10 | doub | 1.40Å | 1.49Å | Aromatic |
| C12 | C15 | sing | 1.48Å | 1.51Å | |
| C12 | C11 | doub | 1.40Å | 1.51Å | Aromatic |
| C15 | N4 | sing | 1.35Å | 1.43Å | |
| C16 | N4 | sing | 1.47Å | 1.49Å | |
| C16 | C17 | sing | 1.53Å | 1.56Å | |
| C10 | C11 | sing | 1.38Å | 1.50Å | Aromatic |
| C17 | N5 | sing | 1.46Å | 1.39Å | |
| N5 | C18 | sing | 1.35Å | 1.44Å | |
| C18 | C19 | sing | 1.51Å | 1.53Å | |
| C18 | O6 | doub | 1.21Å | 1.21Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| N4 | H8 | sing | 0.97Å | 1.00Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| N5 | H13 | sing | 0.97Å | 1.00Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | S1 | sing | 1.76Å | 65.98Å | |
| C1 | C2 | doub | 1.34Å | 65.98Å | |
| C2 | C3 | sing | 1.51Å | 0.00Å | |
| C2 | C4 | sing | 1.51Å | 0.00Å | |
| C3 | N2 | sing | 1.47Å | 0.00Å | |
| C4 | N3 | sing | 1.47Å | 0.00Å | |
| S1 | C5 | sing | 1.81Å | 0.00Å | |
| C5 | C6 | sing | 1.53Å | 0.00Å | |
| C6 | C7 | sing | 1.51Å | 0.00Å | |
| C7 | O4 | doub | 1.21Å | 0.00Å | |
| C7 | O3 | sing | 1.34Å | 0.00Å | |
| C6 | N1 | sing | 1.46Å | 0.00Å | |
| N1 | C8 | sing | 1.35Å | 0.00Å | |
| C8 | O1 | sing | 1.35Å | 0.00Å | |
| C8 | O2 | doub | 1.21Å | 0.00Å | |
| C19 | CL1 | sing | 1.80Å | 1.86Å | |
| C3 | H1 | sing | 1.09Å | 0.00Å | |
| C3 | H2 | sing | 1.09Å | 0.00Å | |
| C4 | H3 | sing | 1.09Å | 0.00Å | |
| C4 | H16 | sing | 1.09Å | 0.00Å | |
| N2 | H17 | sing | 1.01Å | 0.00Å | |
| N2 | H18 | sing | 1.01Å | 0.00Å | |
| N3 | H19 | sing | 1.01Å | 0.00Å | |
| N3 | H20 | sing | 1.01Å | 0.00Å | |
| C5 | H21 | sing | 1.09Å | 0.00Å | |
| C5 | H22 | sing | 1.09Å | 0.00Å | |
| C6 | H23 | sing | 1.09Å | 0.00Å | |
| O3 | H24 | sing | 0.97Å | 0.00Å | |
| N1 | H25 | sing | 0.97Å | 0.00Å | |
| O1 | H26 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | C9 | 118.9° | 120.1° |
| C14 | C13 | C12 | 118.5° | 120.0° |
| C14 | C13 | H6 | 120.7° | 120.0° |
| C13 | C14 | H7 | 120.5° | 120.0° |
| C14 | C9 | C1 | 119.8° | 120.0° |
| C14 | C9 | C10 | 122.1° | 120.0° |
| C9 | C14 | H7 | 120.5° | 120.0° |
| C13 | C12 | C15 | 117.6° | 120.0° |
| C13 | C12 | C11 | 122.0° | 120.0° |
| C12 | C13 | H6 | 120.7° | 120.0° |
| O5 | C15 | C12 | 113.3° | 120.0° |
| O5 | C15 | N4 | 112.6° | 120.0° |
| C1 | C9 | C10 | 118.0° | 120.0° |
| C9 | C1 | S1 | 39.9° | 120.0° |
| C9 | C1 | C2 | 39.9° | 120.0° |
| C9 | C10 | C11 | 119.9° | 120.0° |
| C9 | C10 | H4 | 120.1° | 120.0° |
| C15 | C12 | C11 | 119.4° | 120.0° |
| C12 | C15 | N4 | 132.7° | 120.0° |
| C12 | C11 | C10 | 118.2° | 120.0° |
| C12 | C11 | H5 | 120.9° | 120.0° |
| C15 | N4 | C16 | 115.2° | 120.0° |
| C15 | N4 | H8 | 122.4° | 120.1° |
| N4 | C16 | C17 | 117.1° | 109.4° |
| C16 | N4 | H8 | 122.4° | 120.0° |
| N4 | C16 | H9 | 107.5° | 109.4° |
| N4 | C16 | H10 | 107.5° | 109.5° |
| C16 | C17 | N5 | 104.6° | 109.4° |
| C17 | C16 | H9 | 107.5° | 109.5° |
| C17 | C16 | H10 | 107.5° | 109.5° |
| C16 | C17 | H11 | 110.7° | 109.5° |
| C16 | C17 | H12 | 110.7° | 109.4° |
| C11 | C10 | H4 | 120.0° | 120.0° |
| C10 | C11 | H5 | 120.9° | 120.0° |
| C17 | N5 | C18 | 137.6° | 120.0° |
| N5 | C17 | H11 | 110.7° | 109.5° |
| N5 | C17 | H12 | 110.7° | 109.5° |
| C17 | N5 | H13 | 111.2° | 120.0° |
| N5 | C18 | C19 | 134.8° | 120.0° |
| N5 | C18 | O6 | 103.9° | 120.0° |
| C18 | N5 | H13 | 111.2° | 120.0° |
| C19 | C18 | O6 | 121.3° | 120.0° |
| C18 | C19 | H14 | 110.3° | 109.5° |
| C18 | C19 | H15 | 110.3° | 109.5° |
| C18 | C19 | CL1 | 106.1° | 109.5° |
| H9 | C16 | H10 | 109.5° | 109.5° |
| H11 | C17 | H12 | 109.5° | 109.5° |
| H14 | C19 | H15 | 109.5° | 109.4° |
| H14 | C19 | CL1 | 110.3° | 109.4° |
| H15 | C19 | CL1 | 110.3° | 109.4° |
| S1 | C1 | C2 | 0.0° | 120.0° |
| C1 | S1 | C5 | 90.0° | 103.0° |
| C1 | C2 | C3 | 90.0° | 120.0° |
| C1 | C2 | C4 | 90.0° | 120.0° |
| C3 | C2 | C4 | 90.0° | 120.0° |
| C2 | C3 | N2 | 90.0° | 109.5° |
| C2 | C3 | H1 | 90.0° | 109.4° |
| C2 | C3 | H2 | 90.0° | 109.5° |
| C2 | C4 | N3 | 90.0° | 109.4° |
| C2 | C4 | H3 | 90.0° | 109.4° |
| C2 | C4 | H16 | 90.0° | 109.5° |
| N2 | C3 | H1 | 90.0° | 109.5° |
| N2 | C3 | H2 | 90.0° | 109.5° |
| C3 | N2 | H17 | 90.0° | 111.0° |
| C3 | N2 | H18 | 90.0° | 111.0° |
| N3 | C4 | H3 | 90.0° | 109.4° |
| N3 | C4 | H16 | 90.0° | 109.5° |
| C4 | N3 | H19 | 90.0° | 111.0° |
| C4 | N3 | H20 | 90.0° | 111.0° |
| S1 | C5 | C6 | 90.0° | 109.5° |
| S1 | C5 | H21 | 90.0° | 109.5° |
| S1 | C5 | H22 | 90.0° | 109.5° |
| C5 | C6 | C7 | 90.0° | 109.5° |
| C5 | C6 | N1 | 90.0° | 109.5° |
| C6 | C5 | H21 | 90.0° | 109.5° |
| C6 | C5 | H22 | 90.0° | 109.4° |
| C5 | C6 | H23 | 90.0° | 109.4° |
| C6 | C7 | O4 | 90.0° | 120.0° |
| C6 | C7 | O3 | 90.0° | 120.0° |
| C7 | C6 | N1 | 90.0° | 109.5° |
| C7 | C6 | H23 | 90.0° | 109.5° |
| O4 | C7 | O3 | 90.0° | 120.0° |
| C7 | O3 | H24 | 90.0° | 117.0° |
| C6 | N1 | C8 | 90.0° | 119.9° |
| N1 | C6 | H23 | 90.0° | 109.5° |
| C6 | N1 | H25 | 90.0° | 120.0° |
| N1 | C8 | O1 | 90.0° | 120.0° |
| N1 | C8 | O2 | 90.0° | 120.0° |
| C8 | N1 | H25 | 90.0° | 120.0° |
| O1 | C8 | O2 | 90.0° | 120.0° |
| C8 | O1 | H26 | 90.0° | 117.0° |
| H1 | C3 | H2 | 90.0° | 109.5° |
| H3 | C4 | H16 | 90.0° | 109.5° |
| H17 | N2 | H18 | 90.0° | 111.0° |
| H19 | N3 | H20 | 90.0° | 111.0° |
| H21 | C5 | H22 | 90.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C9 | H7 | 180.0° | 179.5° |
| C14 | C13 | C12 | H6 | 180.0° | 179.7° |
| C13 | C14 | C9 | C1 | 178.4° | 179.8° |
| C13 | C14 | C9 | C10 | 1.7° | 0.5° |
| C14 | C13 | C12 | C15 | 173.7° | 179.8° |
| C14 | C13 | C12 | C11 | 5.3° | 0.3° |
| C9 | C14 | C13 | C12 | 3.2° | 0.5° |
| C14 | C9 | C1 | C10 | 179.9° | 179.7° |
| C14 | C9 | C10 | C11 | 1.9° | 0.2° |
| C14 | C9 | C10 | H4 | 178.1° | 179.8° |
| C9 | C14 | C13 | H6 | 176.8° | 179.8° |
| C14 | C9 | C1 | S1 | 148.6° | 128.6° |
| C14 | C9 | C1 | C2 | 148.6° | 51.7° |
| C13 | C12 | C15 | O5 | 23.9° | 180.0° |
| C13 | C12 | C15 | C11 | 168.8° | 180.0° |
| C13 | C12 | C15 | N4 | 170.8° | 0.1° |
| C13 | C12 | C11 | C10 | 5.5° | 0.0° |
| C13 | C12 | C11 | H5 | 174.6° | 179.9° |
| C12 | C13 | C14 | H7 | 176.8° | 180.0° |
| O5 | C15 | C12 | N4 | 165.3° | 180.0° |
| O5 | C15 | C12 | C11 | 144.9° | 0.0° |
| O5 | C15 | N4 | C16 | 6.4° | 0.0° |
| O5 | C15 | N4 | H8 | 173.5° | 179.9° |
| C1 | C9 | C10 | C11 | 178.2° | 180.0° |
| C1 | C9 | C10 | H4 | 1.8° | 0.1° |
| C1 | C9 | C14 | H7 | 1.5° | 0.2° |
| C9 | C1 | S1 | C2 | 90.0° | 179.7° |
| C9 | C1 | C2 | C3 | 90.0° | 6.5° |
| C9 | C1 | C2 | C4 | 90.0° | 173.6° |
| C9 | C1 | S1 | C5 | 90.0° | 65.9° |
| C9 | C10 | C11 | C12 | 3.7° | 0.0° |
| C9 | C10 | C11 | H4 | 180.0° | 180.0° |
| C9 | C10 | C11 | H5 | 176.3° | 179.9° |
| C10 | C9 | C14 | H7 | 178.3° | 180.0° |
| C10 | C9 | C1 | S1 | 31.5° | 51.2° |
| C10 | C9 | C1 | C2 | 31.5° | 128.6° |
| C12 | C15 | N4 | C16 | 171.8° | 180.0° |
| C15 | C12 | C11 | C10 | 173.7° | 180.0° |
| C15 | C12 | C11 | H5 | 6.3° | 0.0° |
| C15 | C12 | C13 | H6 | 6.2° | 0.1° |
| C12 | C15 | N4 | H8 | 8.1° | 0.0° |
| C11 | C12 | C15 | N4 | 20.4° | 180.0° |
| C12 | C11 | C10 | H5 | 180.0° | 179.9° |
| C12 | C11 | C10 | H4 | 176.3° | 180.0° |
| C11 | C12 | C13 | H6 | 174.7° | 179.9° |
| C15 | N4 | C16 | H8 | 180.0° | 179.9° |
| C15 | N4 | C16 | C17 | 78.3° | 180.0° |
| C15 | N4 | C16 | H9 | 160.6° | 60.0° |
| C15 | N4 | C16 | H10 | 42.8° | 60.0° |
| N4 | C16 | C17 | H9 | 121.1° | 119.9° |
| N4 | C16 | C17 | H10 | 121.1° | 120.0° |
| N4 | C16 | C17 | N5 | 12.6° | 180.0° |
| N4 | C16 | H9 | H10 | 116.5° | 120.0° |
| N4 | C16 | C17 | H11 | 131.9° | 60.0° |
| N4 | C16 | C17 | H12 | 106.6° | 60.0° |
| C16 | C17 | N5 | H11 | 119.2° | 120.0° |
| C16 | C17 | N5 | H12 | 119.2° | 120.0° |
| C16 | C17 | N5 | C18 | 148.8° | 180.0° |
| C17 | C16 | N4 | H8 | 101.7° | 0.0° |
| C17 | C16 | H9 | H10 | 116.6° | 120.0° |
| C16 | C17 | H11 | H12 | 122.2° | 119.9° |
| C16 | C17 | N5 | H13 | 31.2° | 0.0° |
| C17 | N5 | C18 | H13 | 180.0° | 179.9° |
| C17 | N5 | C18 | C19 | 6.4° | 180.0° |
| C17 | N5 | C18 | O6 | 174.5° | 0.0° |
| N5 | C17 | C16 | H9 | 108.5° | 60.0° |
| N5 | C17 | C16 | H10 | 133.7° | 60.0° |
| N5 | C17 | H11 | H12 | 122.3° | 120.1° |
| N5 | C18 | C19 | O6 | 179.0° | 180.0° |
| C18 | N5 | C17 | H11 | 92.0° | 60.0° |
| C18 | N5 | C17 | H12 | 29.6° | 60.0° |
| N5 | C18 | C19 | H14 | 101.7° | 60.0° |
| N5 | C18 | C19 | H15 | 19.4° | 60.0° |
| N5 | C18 | C19 | CL1 | 138.9° | 180.0° |
| C19 | C18 | N5 | H13 | 173.6° | 0.1° |
| C18 | C19 | H14 | H15 | 121.5° | 120.0° |
| C18 | C19 | H14 | CL1 | 116.9° | 120.0° |
| C18 | C19 | H15 | CL1 | 116.9° | 120.0° |
| O6 | C18 | N5 | H13 | 5.5° | 180.0° |
| O6 | C18 | C19 | H14 | 77.3° | 120.0° |
| O6 | C18 | C19 | H15 | 161.6° | 120.0° |
| O6 | C18 | C19 | CL1 | 42.2° | 0.0° |
| H4 | C10 | C11 | H5 | 3.7° | 0.0° |
| H6 | C13 | C14 | H7 | 3.2° | 0.3° |
| H8 | N4 | C16 | H9 | 19.4° | 120.0° |
| H8 | N4 | C16 | H10 | 137.2° | 120.0° |
| H9 | C16 | C17 | H11 | 10.8° | 179.9° |
| H9 | C16 | C17 | H12 | 132.3° | 60.0° |
| H10 | C16 | C17 | H11 | 107.0° | 60.0° |
| H10 | C16 | C17 | H12 | 14.5° | 180.0° |
| H11 | C17 | N5 | H13 | 88.0° | 120.0° |
| H12 | C17 | N5 | H13 | 150.4° | 119.9° |
| H14 | C19 | H15 | CL1 | 121.6° | 119.9° |
| S1 | C1 | C2 | C3 | 90.0° | 173.7° |
| S1 | C1 | C2 | C4 | 90.0° | 6.2° |
| C1 | S1 | C5 | C6 | 90.0° | 175.1° |
| C1 | S1 | C5 | H21 | 90.0° | 64.9° |
| C1 | S1 | C5 | H22 | 90.0° | 55.1° |
| C1 | C2 | C3 | C4 | 90.0° | 179.9° |
| C1 | C2 | C3 | N2 | 90.0° | 100.8° |
| C1 | C2 | C4 | N3 | 90.0° | 94.1° |
| C2 | C1 | S1 | C5 | 90.0° | 114.4° |
| C1 | C2 | C3 | H1 | 90.0° | 139.3° |
| C1 | C2 | C3 | H2 | 90.0° | 19.2° |
| C1 | C2 | C4 | H3 | 90.0° | 146.0° |
| C1 | C2 | C4 | H16 | 90.0° | 25.9° |
| C2 | C3 | N2 | H1 | 90.0° | 119.9° |
| C2 | C3 | N2 | H2 | 90.0° | 120.0° |
| C3 | C2 | C4 | N3 | 90.0° | 85.9° |
| C2 | C3 | H1 | H2 | 90.0° | 120.0° |
| C3 | C2 | C4 | H3 | 90.0° | 34.0° |
| C3 | C2 | C4 | H16 | 90.0° | 154.0° |
| C2 | C3 | N2 | H17 | 90.0° | 173.3° |
| C2 | C3 | N2 | H18 | 90.0° | 49.4° |
| C4 | C2 | C3 | N2 | 90.0° | 79.2° |
| C2 | C4 | N3 | H3 | 90.0° | 119.9° |
| C2 | C4 | N3 | H16 | 90.0° | 120.1° |
| C4 | C2 | C3 | H1 | 90.0° | 40.8° |
| C4 | C2 | C3 | H2 | 90.0° | 160.8° |
| C2 | C4 | H3 | H16 | 90.0° | 120.1° |
| C2 | C4 | N3 | H19 | 90.0° | 56.0° |
| C2 | C4 | N3 | H20 | 90.0° | 180.0° |
| N2 | C3 | H1 | H2 | 90.0° | 120.0° |
| C3 | N2 | H17 | H18 | 90.0° | 123.9° |
| N3 | C4 | H3 | H16 | 90.0° | 120.0° |
| C4 | N3 | H19 | H20 | 90.0° | 124.0° |
| S1 | C5 | C6 | H21 | 90.0° | 120.1° |
| S1 | C5 | C6 | H22 | 90.0° | 120.0° |
| S1 | C5 | C6 | C7 | 90.0° | 180.0° |
| S1 | C5 | C6 | N1 | 90.0° | 60.0° |
| S1 | C5 | H21 | H22 | 90.0° | 120.0° |
| S1 | C5 | C6 | H23 | 90.0° | 60.0° |
| C5 | C6 | C7 | N1 | 90.0° | 120.0° |
| C5 | C6 | C7 | H23 | 90.0° | 120.0° |
| C5 | C6 | C7 | O4 | 90.0° | 120.0° |
| C5 | C6 | C7 | O3 | 90.0° | 60.0° |
| C5 | C6 | N1 | H23 | 90.0° | 119.9° |
| C5 | C6 | N1 | C8 | 90.0° | 155.0° |
| C6 | C5 | H21 | H22 | 90.0° | 119.9° |
| C5 | C6 | N1 | H25 | 90.0° | 25.0° |
| C6 | C7 | O4 | O3 | 90.0° | 180.0° |
| C7 | C6 | N1 | H23 | 90.0° | 120.0° |
| C7 | C6 | N1 | C8 | 90.0° | 85.0° |
| C7 | C6 | C5 | H21 | 90.0° | 60.0° |
| C7 | C6 | C5 | H22 | 90.0° | 60.0° |
| C6 | C7 | O3 | H24 | 90.0° | 180.0° |
| C7 | C6 | N1 | H25 | 90.0° | 95.0° |
| O4 | C7 | C6 | N1 | 90.0° | 0.0° |
| O4 | C7 | C6 | H23 | 90.0° | 120.0° |
| O4 | C7 | O3 | H24 | 90.0° | 0.1° |
| O3 | C7 | C6 | N1 | 90.0° | 180.0° |
| O3 | C7 | C6 | H23 | 90.0° | 60.0° |
| C6 | N1 | C8 | H25 | 90.0° | 180.0° |
| C6 | N1 | C8 | O1 | 90.0° | 180.0° |
| C6 | N1 | C8 | O2 | 90.0° | 0.0° |
| N1 | C6 | C5 | H21 | 90.0° | 180.0° |
| N1 | C6 | C5 | H22 | 90.0° | 60.0° |
| N1 | C8 | O1 | O2 | 90.0° | 180.0° |
| C8 | N1 | C6 | H23 | 90.0° | 35.0° |
| N1 | C8 | O1 | H26 | 90.0° | 180.0° |
| O1 | C8 | N1 | H25 | 90.0° | 0.0° |
| O2 | C8 | N1 | H25 | 90.0° | 180.0° |
| O2 | C8 | O1 | H26 | 90.0° | 0.1° |
| H1 | C3 | N2 | H17 | 90.0° | 66.8° |
| H1 | C3 | N2 | H18 | 90.0° | 169.3° |
| H2 | C3 | N2 | H17 | 90.0° | 53.3° |
| H2 | C3 | N2 | H18 | 90.0° | 70.6° |
| H3 | C4 | N3 | H19 | 90.0° | 63.9° |
| H3 | C4 | N3 | H20 | 90.0° | 60.1° |
| H16 | C4 | N3 | H19 | 90.0° | 176.1° |
| H16 | C4 | N3 | H20 | 90.0° | 59.9° |
| H21 | C5 | C6 | H23 | 90.0° | 60.0° |
| H22 | C5 | C6 | H23 | 90.0° | 180.0° |
| H23 | C6 | N1 | H25 | 90.0° | 145.0° |
