R1F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | N1 | sing | 1.46Å | 1.23Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C7 | C5 | sing | 1.53Å | 1.53Å | |
| N1 | C5 | sing | 1.48Å | 1.46Å | |
| N1 | C2 | sing | 1.48Å | 1.46Å | |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C9 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C8 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| C4 | C10 | sing | 1.48Å | 1.51Å | |
| C4 | C3 | doub | 1.33Å | 1.35Å | |
| C11 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | CE | sing | 1.51Å | 1.52Å | |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| CE | SD | sing | 1.81Å | 1.77Å | |
| CE | H8 | sing | 1.09Å | 1.10Å | |
| CE | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C6 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.09Å | 1.10Å | |
| C6 | H19 | sing | 1.09Å | 1.10Å | |
| C7 | H20 | sing | 1.09Å | 1.10Å | |
| C7 | H21 | sing | 1.09Å | 1.10Å | |
| C7 | H22 | sing | 1.09Å | 1.10Å | |
| C11 | H23 | sing | 1.08Å | 1.08Å | |
| C12 | H24 | sing | 1.08Å | 1.08Å | |
| C13 | H25 | sing | 1.08Å | 1.08Å | |
| C14 | H26 | sing | 1.08Å | 1.08Å | |
| C15 | H27 | sing | 1.08Å | 1.08Å | |
| SD | S1 | sing | 2.05Å | 33.89Å | |
| S1 | C16 | sing | 1.81Å | 0.00Å | |
| S1 | O2 | doub | 1.42Å | 0.00Å | |
| S1 | O3 | doub | 1.42Å | 0.00Å | |
| C16 | H1 | sing | 1.09Å | 0.00Å | |
| C16 | H2 | sing | 1.09Å | 0.00Å | |
| C16 | H3 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | N1 | C5 | 123.2° | 111.0° |
| O1 | N1 | C2 | 123.5° | 111.2° |
| C6 | C5 | C7 | 107.1° | 110.3° |
| C6 | C5 | N1 | 112.1° | 110.3° |
| C6 | C5 | C4 | 113.7° | 110.4° |
| C5 | C6 | H17 | 109.5° | 109.5° |
| C5 | C6 | H18 | 109.5° | 109.5° |
| C5 | C6 | H19 | 109.5° | 109.5° |
| C7 | C5 | N1 | 111.2° | 110.2° |
| C7 | C5 | C4 | 110.6° | 110.1° |
| C5 | C7 | H20 | 109.5° | 109.5° |
| C5 | C7 | H21 | 109.5° | 109.5° |
| C5 | C7 | H22 | 109.5° | 109.5° |
| C5 | N1 | C2 | 113.4° | 103.0° |
| N1 | C5 | C4 | 102.2° | 105.5° |
| N1 | C2 | C9 | 110.1° | 110.3° |
| N1 | C2 | C8 | 111.3° | 110.2° |
| N1 | C2 | C3 | 101.9° | 105.4° |
| C5 | C4 | C10 | 121.8° | 125.4° |
| C5 | C4 | C3 | 111.1° | 109.2° |
| C9 | C2 | C8 | 106.5° | 110.2° |
| C9 | C2 | C3 | 109.4° | 110.3° |
| C2 | C9 | H10 | 109.5° | 109.5° |
| C2 | C9 | H11 | 109.5° | 109.5° |
| C2 | C9 | H12 | 109.5° | 109.4° |
| C8 | C2 | C3 | 117.5° | 110.3° |
| C2 | C8 | H13 | 109.5° | 109.5° |
| C2 | C8 | H14 | 109.5° | 109.5° |
| C2 | C8 | H15 | 109.5° | 109.5° |
| C2 | C3 | C4 | 110.8° | 109.2° |
| C2 | C3 | CE | 125.5° | 125.4° |
| C10 | C4 | C3 | 127.0° | 125.4° |
| C4 | C10 | C11 | 119.2° | 120.2° |
| C4 | C10 | C15 | 121.9° | 120.1° |
| C4 | C3 | CE | 123.7° | 125.4° |
| C10 | C11 | C12 | 120.6° | 119.9° |
| C11 | C10 | C15 | 118.9° | 119.7° |
| C10 | C11 | H23 | 119.7° | 120.0° |
| C11 | C12 | C13 | 120.1° | 120.1° |
| C12 | C11 | H23 | 119.7° | 120.1° |
| C11 | C12 | H24 | 120.0° | 120.0° |
| C10 | C15 | C14 | 120.6° | 119.9° |
| C10 | C15 | H27 | 119.7° | 120.0° |
| C3 | CE | SD | 114.8° | 109.4° |
| C3 | CE | H8 | 108.1° | 109.5° |
| C3 | CE | H9 | 108.1° | 109.5° |
| C12 | C13 | C14 | 119.7° | 120.3° |
| C13 | C12 | H24 | 120.0° | 119.9° |
| C12 | C13 | H25 | 120.1° | 119.9° |
| C15 | C14 | C13 | 120.1° | 120.1° |
| C15 | C14 | H26 | 119.9° | 119.9° |
| C14 | C15 | H27 | 119.7° | 120.1° |
| C14 | C13 | H25 | 120.1° | 119.8° |
| C13 | C14 | H26 | 120.0° | 120.0° |
| SD | CE | H8 | 108.1° | 109.5° |
| SD | CE | H9 | 108.1° | 109.4° |
| CE | SD | S1 | 60.2° | 103.0° |
| H8 | CE | H9 | 109.5° | 109.5° |
| H10 | C9 | H11 | 109.5° | 109.5° |
| H10 | C9 | H12 | 109.5° | 109.4° |
| H11 | C9 | H12 | 109.5° | 109.4° |
| H13 | C8 | H14 | 109.5° | 109.5° |
| H13 | C8 | H15 | 109.5° | 109.5° |
| H14 | C8 | H15 | 109.4° | 109.5° |
| H17 | C6 | H18 | 109.5° | 109.5° |
| H17 | C6 | H19 | 109.5° | 109.4° |
| H18 | C6 | H19 | 109.5° | 109.5° |
| H20 | C7 | H21 | 109.5° | 109.4° |
| H20 | C7 | H22 | 109.4° | 109.4° |
| H21 | C7 | H22 | 109.5° | 109.5° |
| SD | S1 | C16 | 90.0° | 104.4° |
| SD | S1 | O2 | 90.0° | 104.3° |
| SD | S1 | O3 | 90.0° | 104.3° |
| C16 | S1 | O2 | 90.0° | 110.5° |
| C16 | S1 | O3 | 90.0° | 110.6° |
| S1 | C16 | H1 | 90.0° | 109.5° |
| S1 | C16 | H2 | 90.0° | 109.5° |
| S1 | C16 | H3 | 90.0° | 109.5° |
| O2 | S1 | O3 | 90.0° | 121.0° |
| H1 | C16 | H2 | 90.0° | 109.5° |
| H1 | C16 | H3 | 90.0° | 109.5° |
| H2 | C16 | H3 | 90.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | N1 | C5 | C6 | 60.5° | 95.4° |
| O1 | N1 | C5 | C7 | 59.3° | 26.6° |
| O1 | N1 | C5 | C2 | 179.9° | 119.1° |
| O1 | N1 | C5 | C4 | 177.3° | 145.4° |
| O1 | N1 | C2 | C9 | 70.2° | 95.5° |
| O1 | N1 | C2 | C8 | 47.7° | 26.5° |
| O1 | N1 | C2 | C3 | 173.7° | 145.5° |
| C6 | C5 | C7 | N1 | 122.7° | 122.0° |
| C6 | C5 | C7 | C4 | 124.4° | 122.0° |
| C6 | C5 | N1 | C4 | 122.1° | 119.2° |
| C6 | C5 | N1 | C2 | 119.6° | 145.5° |
| C6 | C5 | C4 | C10 | 55.1° | 44.1° |
| C6 | C5 | C4 | C3 | 123.8° | 135.8° |
| C5 | C6 | H17 | H18 | 120.0° | 120.0° |
| C5 | C6 | H17 | H19 | 120.0° | 120.0° |
| C5 | C6 | H18 | H19 | 120.0° | 120.0° |
| C6 | C5 | C7 | H20 | 180.0° | 173.5° |
| C6 | C5 | C7 | H21 | 60.0° | 53.6° |
| C6 | C5 | C7 | H22 | 60.0° | 66.5° |
| C7 | C5 | N1 | C4 | 118.1° | 118.8° |
| C7 | C5 | N1 | C2 | 120.6° | 92.5° |
| C7 | C5 | C4 | C10 | 65.5° | 77.9° |
| C7 | C5 | C4 | C3 | 115.7° | 102.2° |
| C7 | C5 | C6 | H17 | 180.0° | 60.6° |
| C7 | C5 | C6 | H18 | 60.0° | 59.5° |
| C7 | C5 | C6 | H19 | 60.0° | 179.5° |
| C5 | C7 | H20 | H21 | 120.0° | 120.0° |
| C5 | C7 | H20 | H22 | 120.0° | 120.0° |
| C5 | C7 | H21 | H22 | 120.0° | 120.1° |
| C5 | N1 | C2 | C9 | 109.9° | 145.5° |
| C5 | N1 | C2 | C8 | 132.2° | 92.5° |
| C5 | N1 | C2 | C3 | 6.2° | 26.5° |
| N1 | C5 | C4 | C10 | 176.1° | 163.2° |
| N1 | C5 | C4 | C3 | 2.8° | 16.7° |
| N1 | C5 | C6 | H17 | 57.8° | 61.4° |
| N1 | C5 | C6 | H18 | 62.2° | 178.6° |
| N1 | C5 | C6 | H19 | 177.8° | 58.5° |
| N1 | C5 | C7 | H20 | 57.3° | 64.5° |
| N1 | C5 | C7 | H21 | 177.3° | 175.5° |
| N1 | C5 | C7 | H22 | 62.7° | 55.5° |
| C2 | N1 | C5 | C4 | 2.6° | 26.3° |
| N1 | C2 | C9 | C8 | 120.8° | 122.0° |
| N1 | C2 | C9 | C3 | 111.2° | 116.1° |
| N1 | C2 | C8 | C3 | 116.9° | 116.0° |
| N1 | C2 | C3 | C4 | 7.9° | 17.3° |
| N1 | C2 | C3 | CE | 173.2° | 162.9° |
| N1 | C2 | C9 | H10 | 180.0° | 62.7° |
| N1 | C2 | C9 | H11 | 60.0° | 57.4° |
| N1 | C2 | C9 | H12 | 60.0° | 177.3° |
| N1 | C2 | C8 | H13 | 180.0° | 61.6° |
| N1 | C2 | C8 | H14 | 60.0° | 58.4° |
| N1 | C2 | C8 | H15 | 60.0° | 178.4° |
| C5 | C4 | C3 | C2 | 6.9° | 0.4° |
| C5 | C4 | C10 | C3 | 178.6° | 179.9° |
| C5 | C4 | C10 | C11 | 89.5° | 65.4° |
| C5 | C4 | C10 | C15 | 89.8° | 114.9° |
| C5 | C4 | C3 | CE | 174.2° | 179.9° |
| C4 | C5 | C6 | H17 | 57.5° | 177.6° |
| C4 | C5 | C6 | H18 | 177.5° | 62.4° |
| C4 | C5 | C6 | H19 | 62.5° | 57.7° |
| C4 | C5 | C7 | H20 | 55.6° | 51.5° |
| C4 | C5 | C7 | H21 | 64.4° | 68.5° |
| C4 | C5 | C7 | H22 | 175.6° | 171.4° |
| C9 | C2 | C8 | C3 | 123.1° | 122.0° |
| C9 | C2 | C3 | C4 | 108.6° | 136.4° |
| C9 | C2 | C3 | CE | 70.3° | 43.8° |
| C2 | C9 | H10 | H11 | 120.0° | 120.1° |
| C2 | C9 | H10 | H12 | 120.0° | 120.0° |
| C2 | C9 | H11 | H12 | 120.0° | 119.9° |
| C9 | C2 | C8 | H13 | 60.0° | 176.4° |
| C9 | C2 | C8 | H14 | 180.0° | 63.6° |
| C9 | C2 | C8 | H15 | 60.0° | 56.4° |
| C8 | C2 | C3 | C4 | 129.8° | 101.6° |
| C8 | C2 | C3 | CE | 51.3° | 78.1° |
| C8 | C2 | C9 | H10 | 59.2° | 59.2° |
| C8 | C2 | C9 | H11 | 60.8° | 179.3° |
| C8 | C2 | C9 | H12 | 179.2° | 60.7° |
| C2 | C8 | H13 | H14 | 120.0° | 120.0° |
| C2 | C8 | H13 | H15 | 120.0° | 120.0° |
| C2 | C8 | H14 | H15 | 120.0° | 120.0° |
| C2 | C3 | C4 | C10 | 171.9° | 179.7° |
| C2 | C3 | C4 | CE | 179.0° | 179.7° |
| C2 | C3 | CE | SD | 67.8° | 151.6° |
| C2 | C3 | CE | H8 | 52.9° | 88.5° |
| C2 | C3 | CE | H9 | 171.4° | 31.6° |
| C3 | C2 | C9 | H10 | 68.8° | 178.8° |
| C3 | C2 | C9 | H11 | 171.2° | 58.7° |
| C3 | C2 | C9 | H12 | 51.2° | 61.2° |
| C3 | C2 | C8 | H13 | 63.1° | 54.4° |
| C3 | C2 | C8 | H14 | 56.9° | 174.4° |
| C3 | C2 | C8 | H15 | 176.9° | 65.6° |
| C4 | C10 | C11 | C15 | 179.4° | 179.7° |
| C4 | C10 | C11 | C12 | 179.5° | 180.0° |
| C10 | C4 | C3 | CE | 7.1° | 0.0° |
| C4 | C10 | C15 | C14 | 179.6° | 179.6° |
| C4 | C10 | C11 | H23 | 0.5° | 0.0° |
| C4 | C10 | C15 | H27 | 0.4° | 0.0° |
| C3 | C4 | C10 | C11 | 89.1° | 114.7° |
| C3 | C4 | C10 | C15 | 91.5° | 65.0° |
| C4 | C3 | CE | SD | 113.3° | 28.1° |
| C4 | C3 | CE | H8 | 125.9° | 91.8° |
| C4 | C3 | CE | H9 | 7.4° | 148.1° |
| C10 | C11 | C12 | H23 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C11 | C10 | C15 | C14 | 0.3° | 0.7° |
| C10 | C11 | C12 | H24 | 179.9° | 180.0° |
| C11 | C10 | C15 | H27 | 179.7° | 179.7° |
| C12 | C11 | C10 | C15 | 0.1° | 0.3° |
| C11 | C12 | C13 | H24 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | H25 | 179.9° | 180.0° |
| C10 | C15 | C14 | H27 | 180.0° | 179.6° |
| C10 | C15 | C14 | C13 | 0.3° | 0.7° |
| C15 | C10 | C11 | H23 | 179.9° | 179.7° |
| C10 | C15 | C14 | H26 | 179.8° | 179.7° |
| C3 | CE | SD | H8 | 120.8° | 120.0° |
| C3 | CE | SD | H9 | 120.8° | 120.0° |
| C3 | CE | H8 | H9 | 117.6° | 120.1° |
| C3 | CE | SD | S1 | 152.3° | 76.6° |
| C12 | C13 | C14 | C15 | 0.0° | 0.4° |
| C12 | C13 | C14 | H25 | 180.0° | 180.0° |
| C13 | C12 | C11 | H23 | 179.9° | 179.9° |
| C12 | C13 | C14 | H26 | 180.0° | 180.0° |
| C15 | C14 | C13 | H26 | 180.0° | 179.6° |
| C15 | C14 | C13 | H25 | 180.0° | 179.7° |
| C14 | C13 | C12 | H24 | 179.9° | 179.9° |
| C13 | C14 | C15 | H27 | 179.7° | 179.7° |
| SD | CE | H8 | H9 | 117.6° | 120.0° |
| CE | SD | S1 | C16 | 90.0° | 75.2° |
| CE | SD | S1 | O2 | 90.0° | 168.8° |
| CE | SD | S1 | O3 | 90.0° | 40.9° |
| H8 | CE | SD | S1 | 31.5° | 163.5° |
| H9 | CE | SD | S1 | 86.9° | 43.4° |
| H10 | C9 | H11 | H12 | 120.0° | 120.0° |
| H13 | C8 | H14 | H15 | 120.0° | 120.0° |
| H17 | C6 | H18 | H19 | 120.0° | 120.0° |
| H20 | C7 | H21 | H22 | 120.0° | 119.9° |
| H23 | C11 | C12 | H24 | 0.1° | 0.0° |
| H24 | C12 | C13 | H25 | 0.2° | 0.0° |
| H25 | C13 | C14 | H26 | 0.0° | 0.0° |
| H26 | C14 | C15 | H27 | 0.2° | 0.1° |
| SD | S1 | C16 | O2 | 90.0° | 111.6° |
| SD | S1 | C16 | O3 | 90.0° | 111.7° |
| SD | S1 | O2 | O3 | 90.0° | 116.8° |
| SD | S1 | C16 | H1 | 90.0° | 60.0° |
| SD | S1 | C16 | H2 | 90.0° | 180.0° |
| SD | S1 | C16 | H3 | 90.0° | 60.0° |
| C16 | S1 | O2 | O3 | 90.0° | 131.5° |
| S1 | C16 | H1 | H2 | 90.0° | 120.0° |
| S1 | C16 | H1 | H3 | 90.0° | 120.0° |
| S1 | C16 | H2 | H3 | 90.0° | 120.0° |
| O2 | S1 | C16 | H1 | 90.0° | 51.6° |
| O2 | S1 | C16 | H2 | 90.0° | 68.4° |
| O2 | S1 | C16 | H3 | 90.0° | 171.6° |
| O3 | S1 | C16 | H1 | 90.0° | 171.7° |
| O3 | S1 | C16 | H2 | 90.0° | 68.3° |
| O3 | S1 | C16 | H3 | 90.0° | 51.7° |
| H1 | C16 | H2 | H3 | 90.0° | 120.0° |
