J8F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C21 | sing | 1.53Å | 1.54Å | |
| C19 | N22 | sing | 1.46Å | 1.45Å | |
| C21 | O23 | sing | 1.43Å | 1.40Å | |
| C17 | C18 | doub | 1.37Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| N22 | C16 | sing | 1.39Å | 1.45Å | |
| N22 | C20 | sing | 1.47Å | 1.45Å | |
| C18 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C10 | sing | 1.47Å | 1.54Å | |
| C13 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.37Å | 1.39Å | Aromatic |
| C10 | C09 | doub | 1.36Å | 1.32Å | |
| C02 | C01 | doub | 1.37Å | 1.38Å | Aromatic |
| C02 | C03 | sing | 1.40Å | 1.38Å | Aromatic |
| C01 | C06 | sing | 1.40Å | 1.39Å | Aromatic |
| C09 | C03 | sing | 1.48Å | 1.52Å | |
| C09 | C11 | sing | 1.43Å | 1.52Å | |
| C03 | C04 | doub | 1.40Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.43Å | 1.52Å | |
| C06 | C05 | doub | 1.40Å | 1.38Å | Aromatic |
| C11 | N12 | trip | 1.14Å | 1.13Å | |
| C07 | N08 | trip | 1.14Å | 1.13Å | |
| C04 | C05 | sing | 1.37Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.08Å | 1.08Å | |
| C02 | H10 | sing | 1.08Å | 1.08Å | |
| C04 | H11 | sing | 1.08Å | 1.08Å | |
| C05 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| O23 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C19 | N22 | 112.8° | 109.5° |
| C19 | C21 | O23 | 109.0° | 109.5° |
| C19 | C21 | H7 | 109.6° | 109.4° |
| C19 | C21 | H8 | 109.6° | 109.5° |
| C21 | C19 | H15 | 108.6° | 109.5° |
| C21 | C19 | H16 | 108.6° | 109.5° |
| C19 | N22 | C16 | 118.4° | 120.0° |
| C19 | N22 | C20 | 120.6° | 120.0° |
| N22 | C19 | H15 | 108.7° | 109.4° |
| N22 | C19 | H16 | 108.6° | 109.5° |
| O23 | C21 | H7 | 109.6° | 109.5° |
| O23 | C21 | H8 | 109.6° | 109.5° |
| C21 | O23 | H17 | 109.5° | 114.0° |
| C18 | C17 | C16 | 120.2° | 120.1° |
| C17 | C18 | C13 | 120.4° | 119.9° |
| C18 | C17 | H3 | 119.9° | 119.9° |
| C17 | C18 | H14 | 119.8° | 120.1° |
| C17 | C16 | N22 | 117.7° | 119.9° |
| C17 | C16 | C15 | 120.2° | 120.3° |
| C16 | C17 | H3 | 119.9° | 120.0° |
| C16 | N22 | C20 | 121.0° | 120.0° |
| N22 | C16 | C15 | 122.1° | 119.9° |
| N22 | C20 | H4 | 109.5° | 109.5° |
| N22 | C20 | H5 | 109.5° | 109.5° |
| N22 | C20 | H6 | 109.5° | 109.5° |
| C18 | C13 | C10 | 116.7° | 120.1° |
| C18 | C13 | C14 | 119.2° | 119.8° |
| C13 | C18 | H14 | 119.8° | 120.1° |
| C16 | C15 | C14 | 119.7° | 120.1° |
| C16 | C15 | H2 | 120.2° | 120.0° |
| C10 | C13 | C14 | 124.0° | 120.1° |
| C13 | C10 | C09 | 128.9° | 120.0° |
| C13 | C10 | H1 | 115.6° | 120.0° |
| C13 | C14 | C15 | 120.3° | 119.9° |
| C13 | C14 | H13 | 119.8° | 120.0° |
| C14 | C15 | H2 | 120.2° | 119.9° |
| C15 | C14 | H13 | 119.9° | 120.1° |
| C10 | C09 | C03 | 119.2° | 120.0° |
| C10 | C09 | C11 | 124.4° | 120.0° |
| C09 | C10 | H1 | 115.6° | 120.0° |
| C01 | C02 | C03 | 119.3° | 120.0° |
| C02 | C01 | C06 | 120.4° | 120.0° |
| C02 | C01 | H9 | 119.8° | 120.0° |
| C01 | C02 | H10 | 120.3° | 120.0° |
| C02 | C03 | C09 | 119.5° | 119.9° |
| C02 | C03 | C04 | 120.7° | 120.0° |
| C03 | C02 | H10 | 120.4° | 120.0° |
| C01 | C06 | C07 | 119.6° | 120.0° |
| C01 | C06 | C05 | 120.3° | 120.0° |
| C06 | C01 | H9 | 119.8° | 120.0° |
| C03 | C09 | C11 | 116.4° | 120.1° |
| C09 | C03 | C04 | 119.7° | 120.1° |
| C09 | C11 | N12 | 179.0° | 179.9° |
| C03 | C04 | C05 | 119.7° | 120.1° |
| C03 | C04 | H11 | 120.1° | 120.0° |
| C07 | C06 | C05 | 120.1° | 120.0° |
| C06 | C07 | N08 | 179.6° | 180.0° |
| C06 | C05 | C04 | 119.7° | 119.9° |
| C06 | C05 | H12 | 120.2° | 120.0° |
| C05 | C04 | H11 | 120.2° | 119.9° |
| C04 | C05 | H12 | 120.2° | 120.1° |
| H4 | C20 | H5 | 109.5° | 109.5° |
| H4 | C20 | H6 | 109.4° | 109.4° |
| H5 | C20 | H6 | 109.5° | 109.4° |
| H7 | C21 | H8 | 109.4° | 109.5° |
| H15 | C19 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C19 | N22 | H15 | 120.5° | 120.0° |
| C21 | C19 | N22 | H16 | 120.5° | 120.0° |
| C19 | C21 | O23 | H7 | 120.0° | 120.0° |
| C19 | C21 | O23 | H8 | 119.9° | 120.0° |
| C21 | C19 | N22 | C16 | 89.5° | 90.0° |
| C21 | C19 | N22 | C20 | 92.2° | 90.0° |
| C19 | C21 | H7 | H8 | 120.2° | 119.9° |
| C21 | C19 | H15 | H16 | 118.5° | 120.0° |
| C19 | C21 | O23 | H17 | 180.0° | 180.0° |
| N22 | C19 | C21 | O23 | 39.2° | 65.0° |
| C19 | N22 | C16 | C17 | 4.9° | 180.0° |
| C19 | N22 | C16 | C20 | 178.3° | 180.0° |
| C19 | N22 | C16 | C15 | 174.5° | 0.2° |
| C19 | N22 | C20 | H4 | 180.0° | 90.0° |
| C19 | N22 | C20 | H5 | 60.0° | 150.0° |
| C19 | N22 | C20 | H6 | 60.0° | 30.0° |
| N22 | C19 | C21 | H7 | 80.8° | 174.9° |
| N22 | C19 | C21 | H8 | 159.1° | 55.0° |
| N22 | C19 | H15 | H16 | 118.5° | 120.0° |
| O23 | C21 | H7 | H8 | 120.2° | 120.1° |
| O23 | C21 | C19 | H15 | 81.3° | 175.0° |
| O23 | C21 | C19 | H16 | 159.6° | 55.0° |
| C18 | C17 | C16 | H3 | 180.0° | 180.0° |
| C18 | C17 | C16 | N22 | 180.0° | 180.0° |
| C17 | C18 | C13 | H14 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.6° | 0.2° |
| C17 | C18 | C13 | C10 | 179.3° | 180.0° |
| C17 | C18 | C13 | C14 | 0.8° | 0.2° |
| C17 | C16 | N22 | C15 | 179.4° | 179.8° |
| C17 | C16 | N22 | C20 | 176.8° | 0.0° |
| C16 | C17 | C18 | C13 | 0.8° | 0.0° |
| C17 | C16 | C15 | C14 | 0.3° | 0.3° |
| C17 | C16 | C15 | H2 | 179.8° | 179.8° |
| C16 | C17 | C18 | H14 | 179.2° | 180.0° |
| N22 | C16 | C15 | C14 | 179.6° | 180.0° |
| N22 | C16 | C15 | H2 | 0.4° | 0.0° |
| N22 | C16 | C17 | H3 | 0.0° | 0.0° |
| C16 | N22 | C20 | H4 | 1.7° | 90.0° |
| C16 | N22 | C20 | H5 | 121.7° | 30.0° |
| C16 | N22 | C20 | H6 | 118.3° | 150.0° |
| C16 | N22 | C19 | H15 | 150.0° | 30.0° |
| C16 | N22 | C19 | H16 | 31.0° | 150.0° |
| C20 | N22 | C16 | C15 | 3.8° | 179.8° |
| N22 | C20 | H4 | H5 | 120.0° | 120.0° |
| N22 | C20 | H4 | H6 | 120.0° | 120.0° |
| N22 | C20 | H5 | H6 | 120.0° | 120.0° |
| C20 | N22 | C19 | H15 | 28.3° | 150.0° |
| C20 | N22 | C19 | H16 | 147.4° | 30.0° |
| C18 | C13 | C10 | C14 | 178.5° | 179.8° |
| C18 | C13 | C14 | C15 | 0.4° | 0.2° |
| C18 | C13 | C10 | C09 | 179.3° | 29.9° |
| C18 | C13 | C10 | H1 | 0.7° | 149.8° |
| C13 | C18 | C17 | H3 | 179.2° | 180.0° |
| C18 | C13 | C14 | H13 | 179.6° | 179.8° |
| C16 | C15 | C14 | C13 | 0.2° | 0.0° |
| C16 | C15 | C14 | H2 | 180.0° | 180.0° |
| C15 | C16 | C17 | H3 | 179.4° | 179.8° |
| C16 | C15 | C14 | H13 | 179.8° | 180.0° |
| C10 | C13 | C14 | C15 | 178.9° | 180.0° |
| C13 | C10 | C09 | H1 | 180.0° | 179.8° |
| C13 | C10 | C09 | C03 | 177.9° | 172.9° |
| C13 | C10 | C09 | C11 | 1.1° | 7.1° |
| C10 | C13 | C14 | H13 | 1.1° | 0.0° |
| C10 | C13 | C18 | H14 | 0.7° | 0.0° |
| C13 | C14 | C15 | H13 | 180.0° | 180.0° |
| C14 | C13 | C10 | C09 | 2.2° | 150.3° |
| C14 | C13 | C10 | H1 | 177.8° | 29.9° |
| C13 | C14 | C15 | H2 | 179.8° | 180.0° |
| C14 | C13 | C18 | H14 | 179.3° | 179.7° |
| C10 | C09 | C03 | C02 | 9.6° | 115.1° |
| C10 | C09 | C03 | C11 | 179.1° | 180.0° |
| C10 | C09 | C03 | C04 | 172.9° | 65.0° |
| C10 | C09 | C11 | N12 | 155.8° | 118.8° |
| C01 | C02 | C03 | H10 | 180.0° | 180.0° |
| C02 | C01 | C06 | H9 | 180.0° | 179.7° |
| C01 | C02 | C03 | C09 | 178.7° | 179.9° |
| C01 | C02 | C03 | C04 | 1.2° | 0.0° |
| C02 | C01 | C06 | C07 | 180.0° | 179.7° |
| C02 | C01 | C06 | C05 | 0.4° | 0.0° |
| C03 | C02 | C01 | C06 | 0.2° | 0.0° |
| C02 | C03 | C09 | C04 | 177.5° | 179.9° |
| C02 | C03 | C09 | C11 | 169.5° | 65.0° |
| C02 | C03 | C04 | C05 | 1.8° | 0.0° |
| C03 | C02 | C01 | H9 | 179.9° | 179.7° |
| C02 | C03 | C04 | H11 | 178.2° | 180.0° |
| C01 | C06 | C07 | C05 | 179.6° | 179.7° |
| C01 | C06 | C07 | N08 | 172.7° | 171.8° |
| C01 | C06 | C05 | C04 | 0.2° | 0.0° |
| C06 | C01 | C02 | H10 | 179.8° | 180.0° |
| C01 | C06 | C05 | H12 | 179.8° | 179.9° |
| C03 | C09 | C11 | N12 | 23.2° | 61.2° |
| C09 | C03 | C04 | C05 | 179.3° | 179.9° |
| C03 | C09 | C10 | H1 | 2.1° | 6.9° |
| C09 | C03 | C02 | H10 | 1.3° | 0.1° |
| C09 | C03 | C04 | H11 | 0.7° | 0.1° |
| C11 | C09 | C03 | C04 | 8.0° | 114.9° |
| C11 | C09 | C10 | H1 | 178.9° | 173.1° |
| C03 | C04 | C05 | C06 | 1.2° | 0.0° |
| C03 | C04 | C05 | H11 | 180.0° | 180.0° |
| C04 | C03 | C02 | H10 | 178.8° | 180.0° |
| C03 | C04 | C05 | H12 | 178.8° | 179.9° |
| C07 | C06 | C05 | C04 | 179.4° | 179.7° |
| C07 | C06 | C01 | H9 | 0.0° | 0.1° |
| C07 | C06 | C05 | H12 | 0.6° | 0.3° |
| C05 | C06 | C07 | N08 | 6.9° | 7.9° |
| C06 | C05 | C04 | H12 | 180.0° | 179.9° |
| C05 | C06 | C01 | H9 | 179.6° | 179.7° |
| C06 | C05 | C04 | H11 | 178.8° | 180.0° |
| H2 | C15 | C14 | H13 | 0.2° | 0.0° |
| H3 | C17 | C18 | H14 | 0.8° | 0.0° |
| H4 | C20 | H5 | H6 | 120.0° | 119.9° |
| H7 | C21 | C19 | H15 | 158.7° | 55.0° |
| H7 | C21 | C19 | H16 | 39.7° | 65.0° |
| H7 | C21 | O23 | H17 | 60.0° | 60.0° |
| H8 | C21 | C19 | H15 | 38.6° | 65.0° |
| H8 | C21 | C19 | H16 | 80.4° | 175.1° |
| H8 | C21 | O23 | H17 | 60.1° | 60.0° |
| H9 | C01 | C02 | H10 | 0.1° | 0.3° |
| H11 | C04 | C05 | H12 | 1.2° | 0.1° |
