CF3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | N1 | sing | 1.40Å | 1.37Å | |
| N1 | C12 | sing | 1.35Å | 1.36Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C12 | O1 | doub | 1.21Å | 1.23Å | |
| C12 | C10 | sing | 1.51Å | 1.57Å | |
| C10 | C8 | sing | 1.53Å | 1.55Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C8 | C6 | sing | 1.53Å | 1.55Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C7 | C9 | sing | 1.53Å | 1.55Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C9 | C11 | sing | 1.53Å | 1.53Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C11 | C13 | sing | 1.51Å | 1.55Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C13 | O2 | doub | 1.21Å | 1.24Å | |
| C13 | C15 | sing | 1.51Å | 1.54Å | |
| C15 | F3 | sing | 1.40Å | 1.33Å | |
| C15 | F1 | sing | 1.40Å | 1.31Å | |
| C15 | F2 | sing | 1.40Å | 1.29Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C4 | C14 | 120.2° | 119.9° |
| C2 | C4 | H4 | 119.9° | 120.0° |
| C4 | C2 | C1 | 120.8° | 120.1° |
| C4 | C2 | H2 | 119.6° | 120.0° |
| C14 | C4 | H4 | 119.9° | 120.1° |
| C4 | C14 | C5 | 117.8° | 119.9° |
| C4 | C14 | N1 | 123.2° | 120.1° |
| C1 | C2 | H2 | 119.6° | 120.0° |
| C2 | C1 | C3 | 119.8° | 120.1° |
| C2 | C1 | H1 | 120.1° | 120.0° |
| C3 | C1 | H1 | 120.1° | 119.9° |
| C1 | C3 | C5 | 119.3° | 120.1° |
| C1 | C3 | H3 | 120.3° | 120.0° |
| C5 | C3 | H3 | 120.3° | 120.0° |
| C3 | C5 | C14 | 122.1° | 119.9° |
| C3 | C5 | H5 | 119.0° | 120.0° |
| C14 | C5 | H5 | 119.0° | 120.1° |
| C5 | C14 | N1 | 119.0° | 120.1° |
| C14 | N1 | C12 | 131.1° | 120.0° |
| C14 | N1 | HN1 | 114.5° | 120.0° |
| C12 | N1 | HN1 | 114.4° | 120.0° |
| N1 | C12 | O1 | 124.8° | 120.0° |
| N1 | C12 | C10 | 114.7° | 120.0° |
| O1 | C12 | C10 | 120.5° | 120.0° |
| C12 | C10 | C8 | 114.9° | 109.5° |
| C12 | C10 | H101 | 106.5° | 109.5° |
| C12 | C10 | H102 | 107.7° | 109.5° |
| C8 | C10 | H101 | 106.5° | 109.5° |
| C8 | C10 | H102 | 107.7° | 109.4° |
| C10 | C8 | C6 | 114.5° | 109.5° |
| C10 | C8 | H81 | 106.7° | 109.5° |
| C10 | C8 | H82 | 107.8° | 109.4° |
| H101 | C10 | H102 | 113.8° | 109.4° |
| C6 | C8 | H81 | 106.7° | 109.5° |
| C6 | C8 | H82 | 107.8° | 109.5° |
| C8 | C6 | C7 | 108.6° | 109.5° |
| C8 | C6 | H61 | 110.0° | 109.5° |
| C8 | C6 | H62 | 109.8° | 109.5° |
| H81 | C8 | H82 | 113.5° | 109.5° |
| C7 | C6 | H61 | 110.0° | 109.5° |
| C7 | C6 | H62 | 109.7° | 109.4° |
| C6 | C7 | C9 | 115.6° | 109.5° |
| C6 | C7 | H71 | 106.1° | 109.5° |
| C6 | C7 | H72 | 107.5° | 109.4° |
| H61 | C6 | H62 | 108.8° | 109.4° |
| C9 | C7 | H71 | 106.1° | 109.5° |
| C9 | C7 | H72 | 107.5° | 109.5° |
| C7 | C9 | C11 | 107.5° | 109.5° |
| C7 | C9 | H91 | 110.6° | 109.5° |
| C7 | C9 | H92 | 110.1° | 109.5° |
| H71 | C7 | H72 | 114.3° | 109.5° |
| C11 | C9 | H91 | 110.5° | 109.5° |
| C11 | C9 | H92 | 110.1° | 109.4° |
| C9 | C11 | C13 | 118.2° | 109.5° |
| C9 | C11 | H111 | 104.6° | 109.5° |
| C9 | C11 | H112 | 106.6° | 109.4° |
| H91 | C9 | H92 | 108.0° | 109.4° |
| C13 | C11 | H111 | 104.7° | 109.5° |
| C13 | C11 | H112 | 106.6° | 109.5° |
| C11 | C13 | O2 | 123.4° | 120.0° |
| C11 | C13 | C15 | 116.7° | 120.0° |
| H111 | C11 | H112 | 116.6° | 109.5° |
| O2 | C13 | C15 | 119.7° | 120.0° |
| C13 | C15 | F3 | 119.8° | 109.5° |
| C13 | C15 | F1 | 100.6° | 109.4° |
| C13 | C15 | F2 | 110.5° | 109.5° |
| F3 | C15 | F1 | 109.6° | 109.5° |
| F3 | C15 | F2 | 109.2° | 109.5° |
| F1 | C15 | F2 | 106.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C4 | C14 | H4 | 180.0° | 180.0° |
| C4 | C2 | C1 | H2 | 180.0° | 180.0° |
| C4 | C2 | C1 | C3 | 0.2° | 0.0° |
| C4 | C2 | C1 | H1 | 179.8° | 180.0° |
| C2 | C4 | C14 | C5 | 1.3° | 0.2° |
| C2 | C4 | C14 | N1 | 179.5° | 180.0° |
| C14 | C4 | C2 | C1 | 0.9° | 0.0° |
| C14 | C4 | C2 | H2 | 179.1° | 180.0° |
| C4 | C14 | C5 | C3 | 0.9° | 0.5° |
| C4 | C14 | C5 | N1 | 178.3° | 179.8° |
| C4 | C14 | C5 | H5 | 179.1° | 180.0° |
| C4 | C14 | N1 | C12 | 48.2° | 33.3° |
| C4 | C14 | N1 | HN1 | 131.8° | 146.7° |
| H4 | C4 | C2 | C1 | 179.1° | 180.0° |
| H4 | C4 | C2 | H2 | 0.9° | 0.0° |
| H4 | C4 | C14 | C5 | 178.7° | 179.8° |
| H4 | C4 | C14 | N1 | 0.5° | 0.0° |
| C2 | C1 | C3 | H1 | 180.0° | 180.0° |
| C2 | C1 | C3 | C5 | 0.2° | 0.3° |
| C2 | C1 | C3 | H3 | 179.8° | 180.0° |
| H2 | C2 | C1 | C3 | 179.9° | 180.0° |
| H2 | C2 | C1 | H1 | 0.2° | 0.1° |
| C1 | C3 | C5 | H3 | 180.0° | 179.8° |
| C1 | C3 | C5 | C14 | 0.2° | 0.5° |
| C1 | C3 | C5 | H5 | 179.9° | 180.0° |
| H1 | C1 | C3 | C5 | 179.8° | 179.7° |
| H1 | C1 | C3 | H3 | 0.2° | 0.1° |
| C3 | C5 | C14 | H5 | 180.0° | 179.5° |
| C3 | C5 | C14 | N1 | 179.2° | 179.7° |
| H3 | C3 | C5 | C14 | 179.8° | 179.7° |
| H3 | C3 | C5 | H5 | 0.1° | 0.3° |
| C5 | C14 | N1 | C12 | 133.6° | 146.4° |
| C5 | C14 | N1 | HN1 | 46.4° | 33.6° |
| H5 | C5 | C14 | N1 | 0.8° | 0.3° |
| C14 | N1 | C12 | HN1 | 180.0° | 180.0° |
| C14 | N1 | C12 | O1 | 0.0° | 5.5° |
| C14 | N1 | C12 | C10 | 179.7° | 174.5° |
| N1 | C12 | O1 | C10 | 179.6° | 180.0° |
| N1 | C12 | C10 | C8 | 160.3° | 180.0° |
| N1 | C12 | C10 | H101 | 82.1° | 59.9° |
| N1 | C12 | C10 | H102 | 40.3° | 60.0° |
| HN1 | N1 | C12 | O1 | 180.0° | 174.5° |
| HN1 | N1 | C12 | C10 | 0.3° | 5.5° |
| O1 | C12 | C10 | C8 | 19.4° | 0.0° |
| O1 | C12 | C10 | H101 | 98.2° | 120.0° |
| O1 | C12 | C10 | H102 | 139.4° | 120.0° |
| C12 | C10 | C8 | H101 | 117.6° | 120.1° |
| C12 | C10 | C8 | H102 | 120.0° | 120.0° |
| C12 | C10 | H101 | H102 | 118.5° | 120.0° |
| C12 | C10 | C8 | C6 | 162.6° | 180.0° |
| C12 | C10 | C8 | H81 | 44.8° | 60.0° |
| C12 | C10 | C8 | H82 | 77.5° | 60.0° |
| C8 | C10 | H101 | H102 | 118.5° | 119.9° |
| C10 | C8 | C6 | H81 | 117.8° | 120.0° |
| C10 | C8 | C6 | H82 | 120.0° | 119.9° |
| C10 | C8 | H81 | H82 | 118.6° | 119.9° |
| C10 | C8 | C6 | C7 | 179.5° | 180.0° |
| C10 | C8 | C6 | H61 | 59.1° | 60.0° |
| C10 | C8 | C6 | H62 | 60.6° | 60.0° |
| H101 | C10 | C8 | C6 | 79.8° | 59.9° |
| H101 | C10 | C8 | H81 | 162.4° | 180.0° |
| H101 | C10 | C8 | H82 | 40.1° | 60.0° |
| H102 | C10 | C8 | C6 | 42.6° | 60.0° |
| H102 | C10 | C8 | H81 | 75.2° | 60.0° |
| H102 | C10 | C8 | H82 | 162.5° | 180.0° |
| C6 | C8 | H81 | H82 | 118.6° | 120.0° |
| C8 | C6 | C7 | H61 | 120.4° | 120.0° |
| C8 | C6 | C7 | H62 | 120.0° | 120.0° |
| C8 | C6 | H61 | H62 | 120.3° | 120.0° |
| C8 | C6 | C7 | C9 | 172.6° | 180.0° |
| C8 | C6 | C7 | H71 | 70.1° | 59.9° |
| C8 | C6 | C7 | H72 | 52.6° | 60.0° |
| H81 | C8 | C6 | C7 | 62.7° | 60.0° |
| H81 | C8 | C6 | H61 | 176.9° | 180.0° |
| H81 | C8 | C6 | H62 | 57.2° | 60.0° |
| H82 | C8 | C6 | C7 | 59.5° | 60.1° |
| H82 | C8 | C6 | H61 | 60.9° | 60.0° |
| H82 | C8 | C6 | H62 | 179.5° | 180.0° |
| C7 | C6 | H61 | H62 | 120.2° | 120.0° |
| C6 | C7 | C9 | H71 | 117.2° | 120.1° |
| C6 | C7 | C9 | H72 | 120.0° | 119.9° |
| C6 | C7 | H71 | H72 | 118.3° | 119.9° |
| C6 | C7 | C9 | C11 | 169.0° | 180.0° |
| C6 | C7 | C9 | H91 | 48.2° | 60.0° |
| C6 | C7 | C9 | H92 | 71.1° | 60.0° |
| H61 | C6 | C7 | C9 | 52.3° | 60.0° |
| H61 | C6 | C7 | H71 | 169.5° | 180.0° |
| H61 | C6 | C7 | H72 | 67.8° | 60.0° |
| H62 | C6 | C7 | C9 | 67.4° | 60.0° |
| H62 | C6 | C7 | H71 | 49.9° | 60.1° |
| H62 | C6 | C7 | H72 | 172.6° | 180.0° |
| C9 | C7 | H71 | H72 | 118.3° | 120.0° |
| C7 | C9 | C11 | H91 | 120.8° | 120.0° |
| C7 | C9 | C11 | H92 | 120.0° | 120.0° |
| C7 | C9 | H91 | H92 | 120.6° | 120.0° |
| C7 | C9 | C11 | C13 | 159.7° | 180.0° |
| C7 | C9 | C11 | H111 | 43.9° | 59.9° |
| C7 | C9 | C11 | H112 | 80.3° | 60.0° |
| H71 | C7 | C9 | C11 | 73.8° | 59.9° |
| H71 | C7 | C9 | H91 | 165.4° | 180.0° |
| H71 | C7 | C9 | H92 | 46.2° | 60.0° |
| H72 | C7 | C9 | C11 | 48.9° | 60.1° |
| H72 | C7 | C9 | H91 | 71.8° | 60.0° |
| H72 | C7 | C9 | H92 | 168.9° | 180.0° |
| C11 | C9 | H91 | H92 | 120.5° | 120.0° |
| C9 | C11 | C13 | H111 | 115.8° | 120.1° |
| C9 | C11 | C13 | H112 | 120.0° | 119.9° |
| C9 | C11 | H111 | H112 | 117.5° | 119.9° |
| C9 | C11 | C13 | O2 | 1.4° | 0.0° |
| C9 | C11 | C13 | C15 | 173.7° | 180.0° |
| H91 | C9 | C11 | C13 | 79.5° | 60.0° |
| H91 | C9 | C11 | H111 | 164.6° | 180.0° |
| H91 | C9 | C11 | H112 | 40.5° | 60.0° |
| H92 | C9 | C11 | C13 | 39.7° | 60.0° |
| H92 | C9 | C11 | H111 | 76.1° | 60.1° |
| H92 | C9 | C11 | H112 | 159.7° | 180.0° |
| C13 | C11 | H111 | H112 | 117.5° | 120.0° |
| C11 | C13 | O2 | C15 | 175.0° | 180.0° |
| C11 | C13 | C15 | F3 | 32.0° | 120.0° |
| C11 | C13 | C15 | F1 | 88.0° | 0.0° |
| C11 | C13 | C15 | F2 | 160.2° | 120.0° |
| H111 | C11 | C13 | O2 | 117.3° | 120.0° |
| H111 | C11 | C13 | C15 | 57.8° | 59.9° |
| H112 | C11 | C13 | O2 | 118.5° | 120.0° |
| H112 | C11 | C13 | C15 | 66.4° | 60.1° |
| O2 | C13 | C15 | F3 | 152.7° | 60.0° |
| O2 | C13 | C15 | F1 | 87.2° | 180.0° |
| O2 | C13 | C15 | F2 | 24.5° | 60.0° |
| C13 | C15 | F3 | F1 | 115.4° | 120.0° |
| C13 | C15 | F3 | F2 | 128.9° | 120.0° |
| C13 | C15 | F1 | F2 | 115.1° | 120.0° |
| F3 | C15 | F1 | F2 | 117.7° | 120.0° |
