RFX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F14 | C12 | sing | 1.40Å | 1.32Å | |
| C12 | F15 | sing | 1.40Å | 1.32Å | |
| C12 | C9 | sing | 1.51Å | 1.51Å | |
| F13 | C12 | sing | 1.40Å | 1.32Å | |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C6 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | O5 | sing | 1.36Å | 1.38Å | |
| C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| O5 | C3 | sing | 1.43Å | 1.43Å | |
| C3 | C16 | sing | 1.51Å | 1.48Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | N4 | sing | 1.47Å | 1.45Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| N4 | C22 | sing | 1.47Å | 1.45Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| N4 | H171 | sing | 1.01Å | 1.00Å | |
| C22 | H181 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F14 | C12 | F15 | 107.6° | 109.5° |
| F14 | C12 | C9 | 109.9° | 109.4° |
| F14 | C12 | F13 | 109.6° | 109.5° |
| F15 | C12 | C9 | 110.8° | 109.4° |
| F15 | C12 | F13 | 109.2° | 109.5° |
| C9 | C12 | F13 | 109.6° | 109.5° |
| C12 | C9 | C10 | 120.0° | 119.9° |
| C12 | C9 | C8 | 120.6° | 119.9° |
| C9 | C10 | C11 | 120.3° | 120.0° |
| C9 | C10 | H10 | 119.9° | 120.0° |
| C10 | C9 | C8 | 119.4° | 120.1° |
| C11 | C10 | H10 | 119.9° | 120.0° |
| C10 | C11 | H11 | 119.7° | 120.0° |
| C10 | C11 | C6 | 120.6° | 120.0° |
| H11 | C11 | C6 | 119.7° | 120.0° |
| C11 | C6 | O5 | 118.1° | 120.1° |
| C11 | C6 | C7 | 119.3° | 119.8° |
| O5 | C6 | C7 | 122.7° | 120.0° |
| C6 | O5 | C3 | 125.3° | 116.9° |
| C6 | C7 | H7 | 120.0° | 120.0° |
| C6 | C7 | C8 | 120.1° | 119.9° |
| H7 | C7 | C8 | 119.9° | 120.0° |
| C9 | C8 | C7 | 120.4° | 120.0° |
| C9 | C8 | H8 | 119.8° | 120.0° |
| C7 | C8 | H8 | 119.8° | 120.0° |
| O5 | C3 | C16 | 109.7° | 109.5° |
| O5 | C3 | C2 | 109.3° | 109.5° |
| O5 | C3 | H3 | 109.6° | 109.5° |
| C16 | C3 | C2 | 109.8° | 109.5° |
| C16 | C3 | H3 | 109.0° | 109.5° |
| C3 | C16 | C17 | 120.5° | 120.0° |
| C3 | C16 | C21 | 119.9° | 120.0° |
| C2 | C3 | H3 | 109.4° | 109.5° |
| C3 | C2 | H2 | 108.9° | 109.5° |
| C3 | C2 | H2A | 108.5° | 109.5° |
| C3 | C2 | C1 | 111.3° | 109.5° |
| H2 | C2 | H2A | 110.9° | 109.5° |
| H2 | C2 | C1 | 108.9° | 109.5° |
| H2A | C2 | C1 | 108.5° | 109.5° |
| C2 | C1 | N4 | 112.1° | 109.5° |
| C2 | C1 | H1 | 108.6° | 109.5° |
| C2 | C1 | H1A | 108.0° | 109.4° |
| N4 | C1 | H1 | 108.6° | 109.5° |
| N4 | C1 | H1A | 108.0° | 109.5° |
| C1 | N4 | C22 | 120.0° | 111.0° |
| C1 | N4 | H171 | 106.1° | 111.0° |
| H1 | C1 | H1A | 111.6° | 109.5° |
| N4 | C22 | H22 | 109.5° | 109.5° |
| N4 | C22 | H22A | 109.5° | 109.5° |
| C22 | N4 | H171 | 106.1° | 111.0° |
| N4 | C22 | H181 | 109.4° | 109.4° |
| H22 | C22 | H22A | 109.4° | 109.5° |
| H22 | C22 | H181 | 109.5° | 109.5° |
| H22A | C22 | H181 | 109.5° | 109.5° |
| C17 | C16 | C21 | 119.6° | 120.0° |
| C16 | C17 | C18 | 119.5° | 120.0° |
| C16 | C17 | H17 | 120.3° | 120.0° |
| C16 | C21 | C20 | 120.9° | 120.0° |
| C16 | C21 | H21 | 119.6° | 120.0° |
| C20 | C21 | H21 | 119.6° | 120.0° |
| C21 | C20 | C19 | 119.5° | 120.0° |
| C21 | C20 | H20 | 120.3° | 120.0° |
| C19 | C20 | H20 | 120.3° | 120.0° |
| C20 | C19 | C18 | 119.8° | 120.0° |
| C20 | C19 | H19 | 120.1° | 120.0° |
| C18 | C19 | H19 | 120.1° | 120.0° |
| C19 | C18 | H18 | 119.7° | 120.0° |
| C19 | C18 | C17 | 120.7° | 120.0° |
| H18 | C18 | C17 | 119.6° | 120.0° |
| C18 | C17 | H17 | 120.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F14 | C12 | F15 | C9 | 120.2° | 120.0° |
| F14 | C12 | F15 | F13 | 119.0° | 120.0° |
| F14 | C12 | C9 | F13 | 120.6° | 120.0° |
| F14 | C12 | C9 | C10 | 125.1° | 90.0° |
| F14 | C12 | C9 | C8 | 55.0° | 90.3° |
| F15 | C12 | C9 | F13 | 120.6° | 120.0° |
| F15 | C12 | C9 | C10 | 6.3° | 29.9° |
| F15 | C12 | C9 | C8 | 173.8° | 149.7° |
| C12 | C9 | C10 | C8 | 179.9° | 179.7° |
| C12 | C9 | C10 | C11 | 179.9° | 180.0° |
| C12 | C9 | C10 | H10 | 0.1° | 0.0° |
| C12 | C9 | C8 | C7 | 179.9° | 179.7° |
| C12 | C9 | C8 | H8 | 0.1° | 0.0° |
| F13 | C12 | C9 | C10 | 114.3° | 150.0° |
| F13 | C12 | C9 | C8 | 65.6° | 29.7° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | H11 | 179.9° | 180.0° |
| C9 | C10 | C11 | C6 | 0.1° | 0.0° |
| C10 | C9 | C8 | C7 | 0.2° | 0.6° |
| C10 | C9 | C8 | H8 | 179.8° | 179.7° |
| C10 | C11 | H11 | C6 | 180.0° | 180.0° |
| C10 | C11 | C6 | O5 | 179.1° | 180.0° |
| C10 | C11 | C6 | C7 | 0.4° | 0.0° |
| C11 | C10 | C9 | C8 | 0.0° | 0.3° |
| H10 | C10 | C11 | H11 | 0.1° | 0.0° |
| H10 | C10 | C11 | C6 | 179.9° | 180.0° |
| H10 | C10 | C9 | C8 | 180.0° | 179.7° |
| H11 | C11 | C6 | O5 | 0.9° | 0.0° |
| H11 | C11 | C6 | C7 | 179.6° | 180.0° |
| C11 | C6 | O5 | C7 | 178.7° | 180.0° |
| C11 | C6 | C7 | H7 | 179.4° | 180.0° |
| C11 | C6 | C7 | C8 | 0.6° | 0.3° |
| C11 | C6 | O5 | C3 | 149.5° | 2.7° |
| O5 | C6 | C7 | H7 | 0.8° | 0.0° |
| O5 | C6 | C7 | C8 | 179.3° | 179.7° |
| C6 | O5 | C3 | C16 | 89.8° | 146.1° |
| C6 | O5 | C3 | C2 | 149.7° | 94.0° |
| C6 | O5 | C3 | H3 | 29.8° | 26.0° |
| C6 | C7 | H7 | C8 | 180.0° | 179.8° |
| C6 | C7 | C8 | C9 | 0.5° | 0.5° |
| C6 | C7 | C8 | H8 | 179.5° | 179.7° |
| C7 | C6 | O5 | C3 | 31.8° | 177.3° |
| H7 | C7 | C8 | C9 | 179.5° | 179.7° |
| H7 | C7 | C8 | H8 | 0.5° | 0.0° |
| C9 | C8 | C7 | H8 | 180.0° | 179.7° |
| O5 | C3 | C16 | C2 | 120.1° | 120.0° |
| O5 | C3 | C16 | H3 | 120.0° | 120.0° |
| O5 | C3 | C2 | H3 | 120.0° | 120.0° |
| O5 | C3 | C2 | H2 | 130.5° | 175.0° |
| O5 | C3 | C2 | H2A | 9.7° | 55.0° |
| O5 | C3 | C2 | C1 | 109.5° | 65.0° |
| O5 | C3 | C16 | C17 | 24.5° | 140.0° |
| O5 | C3 | C16 | C21 | 155.2° | 40.3° |
| C16 | C3 | C2 | H3 | 119.6° | 120.0° |
| C16 | C3 | C2 | H2 | 10.1° | 55.0° |
| C16 | C3 | C2 | H2A | 110.7° | 65.0° |
| C16 | C3 | C2 | C1 | 130.1° | 175.0° |
| C3 | C16 | C17 | C21 | 179.7° | 179.7° |
| C3 | C16 | C21 | C20 | 179.6° | 180.0° |
| C3 | C16 | C21 | H21 | 0.4° | 0.0° |
| C3 | C16 | C17 | C18 | 179.7° | 179.8° |
| C3 | C16 | C17 | H17 | 0.3° | 0.0° |
| C3 | C2 | H2 | H2A | 119.3° | 120.0° |
| C3 | C2 | H2 | C1 | 121.5° | 120.0° |
| C3 | C2 | H2A | C1 | 121.0° | 120.0° |
| C3 | C2 | C1 | N4 | 103.4° | 180.0° |
| C3 | C2 | C1 | H1 | 16.6° | 60.0° |
| C3 | C2 | C1 | H1A | 137.7° | 60.0° |
| C2 | C3 | C16 | C17 | 95.6° | 100.0° |
| C2 | C3 | C16 | C21 | 84.6° | 79.7° |
| H3 | C3 | C2 | H2 | 109.5° | 65.0° |
| H3 | C3 | C2 | H2A | 129.7° | 175.0° |
| H3 | C3 | C2 | C1 | 10.4° | 55.0° |
| H3 | C3 | C16 | C17 | 144.5° | 20.0° |
| H3 | C3 | C16 | C21 | 35.3° | 160.3° |
| H2 | C2 | H2A | C1 | 119.5° | 120.0° |
| H2 | C2 | C1 | N4 | 136.6° | 60.0° |
| H2 | C2 | C1 | H1 | 103.4° | NaN° |
| H2 | C2 | C1 | H1A | 17.8° | 60.0° |
| H2A | C2 | C1 | N4 | 15.9° | 60.0° |
| H2A | C2 | C1 | H1 | 135.9° | 60.0° |
| H2A | C2 | C1 | H1A | 103.0° | 180.0° |
| C2 | C1 | N4 | H1 | 120.0° | 120.0° |
| C2 | C1 | N4 | H1A | 118.9° | 120.0° |
| C2 | C1 | H1 | H1A | 118.9° | 120.0° |
| C2 | C1 | N4 | C22 | 109.4° | 180.0° |
| C2 | C1 | N4 | H171 | 10.6° | 56.1° |
| N4 | C1 | H1 | H1A | 118.9° | 120.0° |
| C1 | N4 | C22 | H171 | 120.0° | 124.0° |
| C1 | N4 | C22 | H22 | 63.8° | 60.0° |
| C1 | N4 | C22 | H22A | 176.2° | 180.0° |
| C1 | N4 | C22 | H181 | 56.2° | 60.0° |
| H1 | C1 | N4 | C22 | 130.6° | 60.0° |
| H1 | C1 | N4 | H171 | 109.4° | 176.0° |
| H1A | C1 | N4 | C22 | 9.4° | 60.0° |
| H1A | C1 | N4 | H171 | 129.4° | 63.9° |
| N4 | C22 | H22 | H22A | 120.0° | 120.0° |
| N4 | C22 | H22 | H181 | 120.0° | 120.0° |
| N4 | C22 | H22A | H181 | 120.0° | 120.0° |
| H22 | C22 | H22A | H181 | 120.0° | 120.0° |
| H22 | C22 | N4 | H171 | 56.2° | 64.0° |
| H22A | C22 | N4 | H171 | 63.8° | 56.0° |
| C17 | C16 | C21 | C20 | 0.1° | 0.3° |
| C17 | C16 | C21 | H21 | 179.9° | 179.7° |
| C16 | C17 | C18 | C19 | 0.1° | 0.4° |
| C16 | C17 | C18 | H18 | 180.0° | 179.7° |
| C16 | C17 | C18 | H17 | 180.0° | 179.8° |
| C16 | C21 | C20 | H21 | 180.0° | 180.0° |
| C16 | C21 | C20 | C19 | 0.2° | 0.0° |
| C16 | C21 | C20 | H20 | 179.9° | 180.0° |
| C21 | C16 | C17 | C18 | 0.0° | 0.5° |
| C21 | C16 | C17 | H17 | 179.9° | 179.7° |
| C21 | C20 | C19 | H20 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.0° | 0.0° |
| C21 | C20 | C19 | H19 | 179.9° | 180.0° |
| H21 | C21 | C20 | C19 | 179.8° | 180.0° |
| H21 | C21 | C20 | H20 | 0.2° | 0.0° |
| C20 | C19 | C18 | H19 | 180.0° | 180.0° |
| C20 | C19 | C18 | H18 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.1° | 0.2° |
| H20 | C20 | C19 | C18 | 180.0° | 179.9° |
| H20 | C20 | C19 | H19 | 0.0° | 0.1° |
| C19 | C18 | H18 | C17 | 180.0° | 179.9° |
| C19 | C18 | C17 | H17 | 180.0° | 179.8° |
| H19 | C19 | C18 | H18 | 0.0° | 0.0° |
| H19 | C19 | C18 | C17 | 179.9° | 179.8° |
| H18 | C18 | C17 | H17 | 0.0° | 0.0° |
| H171 | N4 | C22 | H181 | 176.2° | 176.0° |
