3F3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.47Å | |
| O | C1 | sing | 1.36Å | 1.40Å | |
| C1 | C22 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.42Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | O1 | sing | 1.35Å | 1.41Å | Aromatic |
| C5 | N | doub | 1.30Å | 1.35Å | Aromatic |
| O1 | C6 | sing | 1.35Å | 1.35Å | Aromatic |
| C6 | N1 | doub | 1.32Å | 1.32Å | Aromatic |
| C6 | C7 | sing | 1.47Å | 1.47Å | |
| N1 | N | sing | 1.29Å | 1.41Å | Aromatic |
| C7 | S | sing | 1.75Å | 1.73Å | Aromatic |
| C7 | C8 | doub | 1.34Å | 1.44Å | Aromatic |
| S | C19 | sing | 1.76Å | 1.68Å | Aromatic |
| C19 | C18 | sing | 1.40Å | 1.36Å | Aromatic |
| C19 | C14 | doub | 1.40Å | 1.48Å | Aromatic |
| C18 | C17 | doub | 1.37Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | C15 | doub | 1.36Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.41Å | 1.41Å | Aromatic |
| C14 | C8 | sing | 1.45Å | 1.50Å | Aromatic |
| C8 | O2 | sing | 1.36Å | 1.38Å | |
| O2 | C9 | sing | 1.43Å | 1.45Å | |
| C9 | C13 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.55Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | N2 | sing | 1.47Å | 1.45Å | |
| N2 | C11 | sing | 1.47Å | 1.47Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C | HC1 | sing | 1.09Å | 1.10Å | |
| C | HC2 | sing | 1.09Å | 1.10Å | |
| C | HC3 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| N2 | HA | sing | 1.01Å | 1.00Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 121.0° | 117.0° |
| O | C | HC1 | 109.5° | 109.5° |
| O | C | HC2 | 109.5° | 109.5° |
| O | C | HC3 | 109.5° | 109.5° |
| O | C1 | C22 | 118.8° | 120.1° |
| O | C1 | C2 | 121.4° | 120.0° |
| C22 | C1 | C2 | 119.8° | 119.9° |
| C1 | C22 | C21 | 122.1° | 120.0° |
| C1 | C22 | H22 | 119.0° | 120.0° |
| C1 | C2 | C3 | 118.4° | 119.9° |
| C1 | C2 | H2 | 120.8° | 120.1° |
| C22 | C21 | C20 | 118.2° | 120.1° |
| C21 | C22 | H22 | 119.0° | 120.0° |
| C22 | C21 | H21 | 120.9° | 120.0° |
| C21 | C20 | C3 | 120.6° | 120.1° |
| C20 | C21 | H21 | 120.9° | 120.0° |
| C21 | C20 | H20 | 119.7° | 119.9° |
| C20 | C3 | C2 | 120.9° | 120.1° |
| C20 | C3 | C4 | 120.1° | 120.0° |
| C3 | C20 | H20 | 119.7° | 120.0° |
| C2 | C3 | C4 | 119.1° | 119.9° |
| C3 | C2 | H2 | 120.8° | 120.1° |
| C3 | C4 | C5 | 110.4° | 109.5° |
| C3 | C4 | H41C | 109.2° | 109.5° |
| C3 | C4 | H42C | 109.2° | 109.5° |
| C4 | C5 | O1 | 127.8° | 126.1° |
| C4 | C5 | N | 123.8° | 126.2° |
| C5 | C4 | H41C | 109.3° | 109.4° |
| C5 | C4 | H42C | 109.2° | 109.5° |
| O1 | C5 | N | 108.3° | 107.7° |
| C5 | O1 | C6 | 103.9° | 106.3° |
| C5 | N | N1 | 108.8° | 109.6° |
| O1 | C6 | N1 | 114.6° | 107.2° |
| O1 | C6 | C7 | 115.5° | 126.4° |
| N1 | C6 | C7 | 129.9° | 126.4° |
| C6 | N1 | N | 104.3° | 109.2° |
| C6 | C7 | S | 122.2° | 124.4° |
| C6 | C7 | C8 | 126.3° | 124.4° |
| S | C7 | C8 | 111.4° | 111.2° |
| C7 | S | C19 | 93.9° | 92.3° |
| C7 | C8 | C14 | 113.3° | 114.5° |
| C7 | C8 | O2 | 121.4° | 122.7° |
| S | C19 | C18 | 126.8° | 130.4° |
| S | C19 | C14 | 115.0° | 110.0° |
| C18 | C19 | C14 | 118.2° | 119.6° |
| C19 | C18 | C17 | 121.4° | 120.2° |
| C19 | C18 | H18 | 119.3° | 119.8° |
| C19 | C14 | C15 | 119.1° | 118.9° |
| C19 | C14 | C8 | 106.3° | 111.9° |
| C18 | C17 | C16 | 122.7° | 120.2° |
| C17 | C18 | H18 | 119.3° | 119.9° |
| C18 | C17 | H17 | 118.7° | 119.9° |
| C17 | C16 | C15 | 117.4° | 120.6° |
| C16 | C17 | H17 | 118.6° | 119.9° |
| C17 | C16 | H16 | 121.3° | 119.7° |
| C16 | C15 | C14 | 121.1° | 120.5° |
| C15 | C16 | H16 | 121.3° | 119.8° |
| C16 | C15 | H15 | 119.5° | 119.7° |
| C15 | C14 | C8 | 134.5° | 129.2° |
| C14 | C15 | H15 | 119.4° | 119.8° |
| C14 | C8 | O2 | 125.4° | 122.8° |
| C8 | O2 | C9 | 116.2° | 117.0° |
| O2 | C9 | C13 | 108.2° | 109.5° |
| O2 | C9 | C10 | 106.8° | 109.5° |
| O2 | C9 | H9 | 109.9° | 109.5° |
| C13 | C9 | C10 | 114.6° | 109.2° |
| C9 | C13 | C12 | 108.5° | 109.2° |
| C13 | C9 | H9 | 108.8° | 109.5° |
| C9 | C13 | H131 | 109.7° | 109.5° |
| C9 | C13 | H132 | 109.7° | 109.5° |
| C9 | C10 | C11 | 111.6° | 109.3° |
| C10 | C9 | H9 | 108.5° | 109.6° |
| C9 | C10 | H101 | 108.9° | 109.5° |
| C9 | C10 | H102 | 108.9° | 109.5° |
| C13 | C12 | N2 | 106.7° | 109.5° |
| C12 | C13 | H131 | 109.7° | 109.5° |
| C12 | C13 | H132 | 109.7° | 109.5° |
| C13 | C12 | H121 | 110.2° | 109.5° |
| C13 | C12 | H122 | 110.2° | 109.5° |
| C12 | N2 | C11 | 118.1° | 111.2° |
| N2 | C12 | H121 | 110.2° | 109.5° |
| N2 | C12 | H122 | 110.2° | 109.4° |
| C12 | N2 | HA | 107.3° | 111.0° |
| N2 | C11 | C10 | 107.6° | 109.5° |
| C11 | N2 | HA | 107.3° | 111.0° |
| N2 | C11 | H111 | 109.9° | 109.5° |
| N2 | C11 | H112 | 109.9° | 109.4° |
| C11 | C10 | H101 | 108.9° | 109.6° |
| C11 | C10 | H102 | 108.9° | 109.5° |
| C10 | C11 | H111 | 109.9° | 109.5° |
| C10 | C11 | H112 | 110.0° | 109.5° |
| HC1 | C | HC2 | 109.5° | 109.4° |
| HC1 | C | HC3 | 109.5° | 109.5° |
| HC2 | C | HC3 | 109.5° | 109.5° |
| H41C | C4 | H42C | 109.5° | 109.4° |
| H131 | C13 | H132 | 109.5° | 109.6° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.4° | 109.4° |
| H111 | C11 | H112 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C22 | 171.2° | 0.0° |
| C | O | C1 | C2 | 10.3° | 179.8° |
| O | C | HC1 | HC2 | 120.0° | 120.0° |
| O | C | HC1 | HC3 | 120.0° | 120.0° |
| O | C | HC2 | HC3 | 120.0° | 120.0° |
| O | C1 | C22 | C2 | 178.5° | 179.8° |
| O | C1 | C22 | C21 | 178.3° | 180.0° |
| O | C1 | C2 | C3 | 179.3° | 179.7° |
| C1 | O | C | HC1 | 180.0° | 60.0° |
| C1 | O | C | HC2 | 60.0° | 180.0° |
| C1 | O | C | HC3 | 60.0° | 60.0° |
| O | C1 | C22 | H22 | 1.7° | 0.0° |
| O | C1 | C2 | H2 | 0.8° | 0.0° |
| C1 | C22 | C21 | H22 | 180.0° | 180.0° |
| C1 | C22 | C21 | C20 | 0.4° | 0.1° |
| C22 | C1 | C2 | C3 | 0.8° | 0.6° |
| C22 | C1 | C2 | H2 | 179.3° | 179.7° |
| C1 | C22 | C21 | H21 | 179.6° | 180.0° |
| C2 | C1 | C22 | C21 | 0.2° | 0.2° |
| C1 | C2 | C3 | C20 | 1.6° | 0.6° |
| C1 | C2 | C3 | H2 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 179.9° | 179.7° |
| C2 | C1 | C22 | H22 | 179.7° | 179.8° |
| C22 | C21 | C20 | H21 | 180.0° | 179.9° |
| C22 | C21 | C20 | C3 | 0.4° | 0.1° |
| C22 | C21 | C20 | H20 | 179.6° | 180.0° |
| C21 | C20 | C3 | H20 | 180.0° | 179.9° |
| C21 | C20 | C3 | C2 | 1.5° | 0.2° |
| C21 | C20 | C3 | C4 | 179.9° | 180.0° |
| C20 | C21 | C22 | H22 | 179.6° | 179.9° |
| C20 | C3 | C2 | C4 | 178.5° | 179.7° |
| C20 | C3 | C4 | C5 | 85.1° | 90.0° |
| C20 | C3 | C2 | H2 | 178.4° | 179.7° |
| C3 | C20 | C21 | H21 | 179.6° | 180.0° |
| C20 | C3 | C4 | H41C | 154.8° | 150.0° |
| C20 | C3 | C4 | H42C | 35.1° | 30.0° |
| C2 | C3 | C4 | C5 | 93.4° | 89.7° |
| C2 | C3 | C20 | H20 | 178.5° | 179.7° |
| C2 | C3 | C4 | H41C | 26.8° | 30.3° |
| C2 | C3 | C4 | H42C | 146.5° | 150.3° |
| C3 | C4 | C5 | H41C | 120.2° | 120.0° |
| C3 | C4 | C5 | H42C | 120.1° | 120.0° |
| C3 | C4 | C5 | O1 | 91.7° | 90.0° |
| C3 | C4 | C5 | N | 89.8° | 89.7° |
| C4 | C3 | C2 | H2 | 0.0° | 0.0° |
| C4 | C3 | C20 | H20 | 0.1° | 0.0° |
| C3 | C4 | H41C | H42C | 119.5° | 120.0° |
| C4 | C5 | O1 | N | 178.7° | 179.7° |
| C4 | C5 | O1 | C6 | 179.5° | 180.0° |
| C4 | C5 | N | N1 | 178.2° | 179.9° |
| C5 | C4 | H41C | H42C | 119.6° | 119.9° |
| C5 | O1 | C6 | N1 | 2.0° | 0.0° |
| C5 | O1 | C6 | C7 | 179.0° | 180.0° |
| O1 | C5 | N | N1 | 0.6° | 0.4° |
| O1 | C5 | C4 | H41C | 28.4° | 150.0° |
| O1 | C5 | C4 | H42C | 148.2° | 30.1° |
| N | C5 | O1 | C6 | 0.8° | 0.3° |
| C5 | N | N1 | C6 | 1.7° | 0.4° |
| N | C5 | C4 | H41C | 150.1° | 30.3° |
| N | C5 | C4 | H42C | 30.3° | 150.3° |
| O1 | C6 | N1 | C7 | 178.7° | 180.0° |
| O1 | C6 | N1 | N | 2.4° | 0.2° |
| O1 | C6 | C7 | S | 18.2° | 0.0° |
| O1 | C6 | C7 | C8 | 160.2° | 179.7° |
| N1 | C6 | C7 | S | 160.5° | 180.0° |
| N1 | C6 | C7 | C8 | 21.1° | 0.3° |
| C7 | C6 | N1 | N | 178.9° | 179.8° |
| C6 | C7 | S | C8 | 178.6° | 179.7° |
| C6 | C7 | S | C19 | 178.5° | 180.0° |
| C6 | C7 | C8 | C14 | 178.7° | 179.9° |
| C6 | C7 | C8 | O2 | 0.4° | 0.0° |
| C7 | S | C19 | C18 | 178.9° | 180.0° |
| C7 | S | C19 | C14 | 0.4° | 0.0° |
| S | C7 | C8 | C14 | 0.2° | 0.4° |
| S | C7 | C8 | O2 | 178.9° | 179.8° |
| C8 | C7 | S | C19 | 0.1° | 0.2° |
| C7 | C8 | C14 | C19 | 0.5° | 0.4° |
| C7 | C8 | C14 | C15 | 176.6° | 179.8° |
| C7 | C8 | C14 | O2 | 179.1° | 179.8° |
| C7 | C8 | O2 | C9 | 131.7° | 90.0° |
| S | C19 | C18 | C14 | 179.3° | 180.0° |
| S | C19 | C18 | C17 | 178.7° | 180.0° |
| S | C19 | C14 | C15 | 177.4° | 180.0° |
| S | C19 | C14 | C8 | 0.6° | 0.2° |
| S | C19 | C18 | H18 | 1.3° | 0.0° |
| C19 | C18 | C17 | H18 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 1.2° | 0.0° |
| C18 | C19 | C14 | C15 | 1.9° | 0.0° |
| C18 | C19 | C14 | C8 | 178.8° | 179.8° |
| C19 | C18 | C17 | H17 | 178.8° | 180.0° |
| C14 | C19 | C18 | C17 | 0.6° | 0.0° |
| C19 | C14 | C15 | C16 | 3.9° | 0.0° |
| C19 | C14 | C15 | C8 | 175.8° | 179.7° |
| C19 | C14 | C8 | O2 | 178.6° | 179.8° |
| C14 | C19 | C18 | H18 | 179.4° | 180.0° |
| C19 | C14 | C15 | H15 | 176.1° | 180.0° |
| C18 | C17 | C16 | H17 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 3.1° | 0.0° |
| C18 | C17 | C16 | H16 | 177.0° | 180.0° |
| C17 | C16 | C15 | H16 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 4.4° | 0.1° |
| C16 | C17 | C18 | H18 | 178.8° | 180.0° |
| C17 | C16 | C15 | H15 | 175.6° | 180.0° |
| C16 | C15 | C14 | H15 | 180.0° | 180.0° |
| C16 | C15 | C14 | C8 | 179.7° | 179.7° |
| C15 | C16 | C17 | H17 | 177.0° | 179.9° |
| C15 | C14 | C8 | O2 | 2.4° | 0.0° |
| C14 | C15 | C16 | H16 | 175.6° | 180.0° |
| C14 | C8 | O2 | C9 | 47.3° | 89.8° |
| C8 | C14 | C15 | H15 | 0.3° | 0.3° |
| C8 | O2 | C9 | C13 | 132.4° | 150.0° |
| C8 | O2 | C9 | C10 | 103.8° | 90.4° |
| C8 | O2 | C9 | H9 | 13.7° | 29.9° |
| O2 | C9 | C13 | C10 | 119.0° | 119.9° |
| O2 | C9 | C13 | H9 | 119.4° | 120.1° |
| O2 | C9 | C10 | H9 | 118.4° | 120.1° |
| O2 | C9 | C13 | C12 | 65.2° | 177.5° |
| O2 | C9 | C10 | C11 | 71.1° | 177.6° |
| O2 | C9 | C13 | H131 | 174.9° | 62.5° |
| O2 | C9 | C13 | H132 | 54.6° | 57.7° |
| O2 | C9 | C10 | H101 | 49.2° | 57.6° |
| O2 | C9 | C10 | H102 | 168.6° | 62.5° |
| C13 | C9 | C10 | H9 | 121.8° | 120.0° |
| C9 | C13 | C12 | H131 | 119.8° | 119.9° |
| C9 | C13 | C12 | H132 | 119.8° | 119.9° |
| C9 | C13 | C12 | N2 | 57.6° | 59.2° |
| C13 | C9 | C10 | C11 | 48.7° | 57.7° |
| C9 | C13 | H131 | H132 | 120.4° | 120.2° |
| C13 | C9 | C10 | H101 | 169.0° | 62.3° |
| C13 | C9 | C10 | H102 | 71.6° | 177.6° |
| C9 | C13 | C12 | H121 | 177.2° | 60.9° |
| C9 | C13 | C12 | H122 | 62.0° | 179.2° |
| C10 | C9 | C13 | C12 | 53.8° | 57.7° |
| C9 | C10 | C11 | N2 | 46.4° | 59.2° |
| C9 | C10 | C11 | H101 | 120.3° | 120.0° |
| C9 | C10 | C11 | H102 | 120.3° | 119.9° |
| C10 | C9 | C13 | H131 | 66.1° | 177.6° |
| C10 | C9 | C13 | H132 | 173.6° | 62.2° |
| C9 | C10 | H101 | H102 | 119.0° | 120.1° |
| C9 | C10 | C11 | H111 | 166.1° | 60.8° |
| C9 | C10 | C11 | H112 | 73.3° | 179.2° |
| C13 | C12 | N2 | H121 | 119.6° | 120.1° |
| C13 | C12 | N2 | H122 | 119.6° | 120.0° |
| C13 | C12 | N2 | C11 | 65.5° | 61.8° |
| C12 | C13 | C9 | H9 | 175.4° | 62.4° |
| C12 | C13 | H131 | H132 | 120.5° | 120.1° |
| C13 | C12 | H121 | H122 | 121.3° | 120.0° |
| C13 | C12 | N2 | HA | 55.7° | 174.2° |
| C12 | N2 | C11 | HA | 121.3° | 124.0° |
| C12 | N2 | C11 | C10 | 59.2° | 61.8° |
| N2 | C12 | C13 | H131 | 62.2° | 179.1° |
| N2 | C12 | C13 | H132 | 177.4° | 60.7° |
| N2 | C12 | H121 | H122 | 121.3° | 119.9° |
| C12 | N2 | C11 | H111 | 178.9° | 58.2° |
| C12 | N2 | C11 | H112 | 60.6° | 178.2° |
| N2 | C11 | C10 | H111 | 119.7° | 120.0° |
| N2 | C11 | C10 | H112 | 119.7° | 120.0° |
| N2 | C11 | C10 | H101 | 166.7° | 60.7° |
| N2 | C11 | C10 | H102 | 73.9° | 179.1° |
| C11 | N2 | C12 | H121 | 174.9° | 58.3° |
| C11 | N2 | C12 | H122 | 54.0° | 178.2° |
| N2 | C11 | H111 | H112 | 120.8° | 120.0° |
| C11 | C10 | C9 | H9 | 170.5° | 62.3° |
| C11 | C10 | H101 | H102 | 119.0° | 120.1° |
| C10 | C11 | N2 | HA | 62.1° | 174.2° |
| C10 | C11 | H111 | H112 | 120.9° | 120.0° |
| HC1 | C | HC2 | HC3 | 120.0° | 120.0° |
| H22 | C22 | C21 | H21 | 0.5° | 0.0° |
| H21 | C21 | C20 | H20 | 0.4° | 0.1° |
| H18 | C18 | C17 | H17 | 1.2° | 0.0° |
| H17 | C17 | C16 | H16 | 3.0° | 0.0° |
| H16 | C16 | C15 | H15 | 4.4° | 0.1° |
| H9 | C9 | C13 | H131 | 55.5° | 57.6° |
| H9 | C9 | C13 | H132 | 64.8° | 177.8° |
| H9 | C9 | C10 | H101 | 69.2° | 177.7° |
| H9 | C9 | C10 | H102 | 50.2° | 57.6° |
| H131 | C13 | C12 | H121 | 57.4° | 59.1° |
| H131 | C13 | C12 | H122 | 178.2° | 60.9° |
| H132 | C13 | C12 | H121 | 63.0° | 179.2° |
| H132 | C13 | C12 | H122 | 57.8° | 59.3° |
| H101 | C10 | C11 | H111 | 73.6° | 179.3° |
| H101 | C10 | C11 | H112 | 47.0° | 59.2° |
| H102 | C10 | C11 | H111 | 45.8° | 59.1° |
| H102 | C10 | C11 | H112 | 166.3° | 60.9° |
| H121 | C12 | N2 | HA | 63.9° | 65.7° |
| H122 | C12 | N2 | HA | 175.3° | 54.2° |
| HA | N2 | C11 | H111 | 57.6° | 65.8° |
| HA | N2 | C11 | H112 | 178.2° | 54.2° |
