JRF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O04 | C12 | sing | 1.35Å | 1.35Å | |
| F03 | C14 | sing | 1.40Å | 1.34Å | |
| C15 | C12 | doub | 1.37Å | 1.37Å | Aromatic |
| C15 | C11 | sing | 1.39Å | 1.43Å | Aromatic |
| C12 | N05 | sing | 1.36Å | 1.39Å | Aromatic |
| C16 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | C11 | sing | 1.51Å | 1.54Å | |
| C14 | F01 | sing | 1.40Å | 1.34Å | |
| C14 | F02 | sing | 1.40Å | 1.39Å | |
| N05 | C10 | sing | 1.38Å | 1.45Å | Aromatic |
| N05 | C08 | sing | 1.37Å | 1.47Å | Aromatic |
| C11 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C13 | doub | 1.41Å | 1.41Å | Aromatic |
| C08 | C09 | sing | 1.47Å | 1.51Å | Aromatic |
| C08 | N06 | doub | 1.32Å | 1.35Å | Aromatic |
| C09 | C17 | sing | 1.43Å | 1.46Å | |
| C20 | C18 | doub | 1.37Å | 1.38Å | Aromatic |
| C13 | N06 | sing | 1.35Å | 1.44Å | Aromatic |
| C13 | C18 | sing | 1.40Å | 1.42Å | Aromatic |
| C17 | N07 | trip | 1.14Å | 1.16Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| O04 | H041 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O04 | C12 | C15 | 122.4° | 119.2° |
| O04 | C12 | N05 | 111.9° | 119.3° |
| C12 | O04 | H041 | 109.5° | 114.0° |
| F03 | C14 | C11 | 122.8° | 109.5° |
| F03 | C14 | F01 | 100.0° | 109.5° |
| F03 | C14 | F02 | 101.9° | 109.5° |
| C12 | C15 | C11 | 118.8° | 120.9° |
| C15 | C12 | N05 | 125.6° | 121.5° |
| C12 | C15 | H151 | 120.6° | 119.5° |
| C15 | C11 | C14 | 116.7° | 120.3° |
| C15 | C11 | C09 | 122.3° | 119.4° |
| C11 | C15 | H151 | 120.6° | 119.6° |
| C12 | N05 | C10 | 136.2° | 132.3° |
| C12 | N05 | C08 | 116.4° | 120.6° |
| C19 | C16 | C10 | 122.3° | 119.8° |
| C16 | C19 | C20 | 121.0° | 120.5° |
| C19 | C16 | H161 | 118.8° | 120.1° |
| C16 | C19 | H191 | 119.5° | 119.8° |
| C16 | C10 | N05 | 137.2° | 133.8° |
| C16 | C10 | C13 | 117.3° | 119.8° |
| C10 | C16 | H161 | 118.8° | 120.1° |
| C11 | C14 | F01 | 117.0° | 109.5° |
| C11 | C14 | F02 | 111.4° | 109.5° |
| C14 | C11 | C09 | 120.9° | 120.3° |
| F01 | C14 | F02 | 100.6° | 109.5° |
| C10 | N05 | C08 | 107.4° | 107.1° |
| N05 | C10 | C13 | 105.5° | 106.4° |
| N05 | C08 | C09 | 119.5° | 118.9° |
| N05 | C08 | N06 | 108.6° | 109.5° |
| C11 | C09 | C08 | 117.3° | 118.7° |
| C11 | C09 | C17 | 123.7° | 120.7° |
| C19 | C20 | C18 | 117.1° | 120.6° |
| C20 | C19 | H191 | 119.5° | 119.7° |
| C19 | C20 | H201 | 121.5° | 119.7° |
| C10 | C13 | N06 | 110.3° | 107.4° |
| C10 | C13 | C18 | 118.7° | 119.4° |
| C09 | C08 | N06 | 131.9° | 131.5° |
| C08 | C09 | C17 | 119.0° | 120.6° |
| C08 | N06 | C13 | 108.2° | 109.6° |
| C09 | C17 | N07 | 179.9° | 180.0° |
| C20 | C18 | C13 | 123.5° | 119.9° |
| C20 | C18 | H181 | 118.3° | 120.0° |
| C18 | C20 | H201 | 121.5° | 119.6° |
| N06 | C13 | C18 | 131.0° | 133.2° |
| C13 | C18 | H181 | 118.2° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O04 | C12 | C15 | N05 | 179.9° | 179.9° |
| O04 | C12 | C15 | C11 | 179.9° | 179.8° |
| O04 | C12 | N05 | C10 | 0.1° | 0.1° |
| O04 | C12 | N05 | C08 | 180.0° | 179.5° |
| O04 | C12 | C15 | H151 | 0.1° | 0.1° |
| F03 | C14 | C11 | C15 | 1.1° | 155.0° |
| F03 | C14 | C11 | F01 | 124.0° | 120.0° |
| F03 | C14 | C11 | F02 | 121.0° | 120.0° |
| F03 | C14 | F01 | F02 | 104.2° | 120.0° |
| F03 | C14 | C11 | C09 | 178.9° | 25.0° |
| C12 | C15 | C11 | H151 | 180.0° | 179.6° |
| C12 | C15 | C11 | C14 | 180.0° | 180.0° |
| C15 | C12 | N05 | C10 | 180.0° | 180.0° |
| C15 | C12 | N05 | C08 | 0.1° | 0.6° |
| C12 | C15 | C11 | C09 | 0.0° | 0.0° |
| C15 | C12 | O04 | H041 | 180.0° | 0.1° |
| C11 | C15 | C12 | N05 | 0.0° | 0.3° |
| C15 | C11 | C14 | C09 | 180.0° | 180.0° |
| C15 | C11 | C14 | F01 | 125.1° | 85.0° |
| C15 | C11 | C14 | F02 | 119.9° | 35.0° |
| C15 | C11 | C09 | C08 | 0.0° | 0.0° |
| C15 | C11 | C09 | C17 | 180.0° | 180.0° |
| C12 | N05 | C10 | C16 | 0.1° | 0.3° |
| C12 | N05 | C10 | C08 | 179.9° | 179.4° |
| C12 | N05 | C10 | C13 | 179.9° | 179.4° |
| C12 | N05 | C08 | C09 | 0.1° | 0.6° |
| C12 | N05 | C08 | N06 | 180.0° | 179.7° |
| N05 | C12 | C15 | H151 | 180.0° | 180.0° |
| N05 | C12 | O04 | H041 | 0.1° | 180.0° |
| C19 | C16 | C10 | H161 | 180.0° | 179.9° |
| C19 | C16 | C10 | N05 | 180.0° | 179.7° |
| C16 | C19 | C20 | H191 | 180.0° | 180.0° |
| C19 | C16 | C10 | C13 | 0.1° | 0.0° |
| C16 | C19 | C20 | C18 | 0.1° | 0.1° |
| C16 | C19 | C20 | H201 | 179.9° | 180.0° |
| C16 | C10 | N05 | C13 | 180.0° | 179.8° |
| C16 | C10 | N05 | C08 | 180.0° | 179.8° |
| C10 | C16 | C19 | C20 | 0.1° | 0.0° |
| C16 | C10 | C13 | N06 | 180.0° | 180.0° |
| C16 | C10 | C13 | C18 | 0.0° | 0.1° |
| C10 | C16 | C19 | H191 | 179.9° | 179.9° |
| C11 | C14 | F01 | F02 | 120.8° | 120.0° |
| C14 | C11 | C09 | C08 | 179.9° | 180.0° |
| C14 | C11 | C09 | C17 | 0.0° | 0.0° |
| C14 | C11 | C15 | H151 | 0.0° | 0.3° |
| F01 | C14 | C11 | C09 | 54.8° | 95.0° |
| F02 | C14 | C11 | C09 | 60.2° | 145.0° |
| C10 | N05 | C08 | C09 | 180.0° | 179.9° |
| C10 | N05 | C08 | N06 | 0.1° | 0.2° |
| N05 | C10 | C13 | N06 | 0.0° | 0.2° |
| N05 | C10 | C13 | C18 | 180.0° | 179.7° |
| N05 | C10 | C16 | H161 | 0.0° | 0.4° |
| N05 | C08 | C09 | C11 | 0.1° | 0.3° |
| C08 | N05 | C10 | C13 | 0.0° | 0.0° |
| N05 | C08 | C09 | N06 | 179.9° | 179.6° |
| N05 | C08 | C09 | C17 | 180.0° | 179.7° |
| N05 | C08 | N06 | C13 | 0.1° | 0.3° |
| C11 | C09 | C08 | C17 | 180.0° | 180.0° |
| C11 | C09 | C08 | N06 | 180.0° | 179.9° |
| C11 | C09 | C17 | N07 | 4.8° | 97.3° |
| C09 | C11 | C15 | H151 | 180.0° | 179.7° |
| C19 | C20 | C18 | H201 | 180.0° | 180.0° |
| C19 | C20 | C18 | C13 | 0.0° | 0.0° |
| C20 | C19 | C16 | H161 | 179.9° | 180.0° |
| C19 | C20 | C18 | H181 | 180.0° | 180.0° |
| C10 | C13 | N06 | C08 | 0.0° | 0.3° |
| C10 | C13 | C18 | C20 | 0.0° | 0.0° |
| C10 | C13 | N06 | C18 | 180.0° | 179.9° |
| C13 | C10 | C16 | H161 | 179.9° | 179.9° |
| C10 | C13 | C18 | H181 | 180.0° | 180.0° |
| C09 | C08 | N06 | C13 | 180.0° | 179.9° |
| C08 | C09 | C17 | N07 | 175.2° | 82.7° |
| N06 | C08 | C09 | C17 | 0.1° | 0.1° |
| C08 | N06 | C13 | C18 | 180.0° | 179.6° |
| C20 | C18 | C13 | N06 | 180.0° | 180.0° |
| C20 | C18 | C13 | H181 | 180.0° | 180.0° |
| C18 | C20 | C19 | H191 | 179.9° | 179.9° |
| N06 | C13 | C18 | H181 | 0.0° | 0.1° |
| C13 | C18 | C20 | H201 | 180.0° | 180.0° |
| H161 | C16 | C19 | H191 | 0.1° | 0.0° |
| H181 | C18 | C20 | H201 | 0.0° | 0.0° |
| H191 | C19 | C20 | H201 | 0.1° | 0.0° |
