X3F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| O04 | C03 | doub | 1.21Å | 1.19Å | |
| C05 | C03 | sing | 1.47Å | 1.54Å | |
| C06 | C05 | doub | 1.41Å | 1.41Å | Aromatic |
| C08 | C07 | doub | 1.37Å | 1.38Å | Aromatic |
| C09 | C08 | sing | 1.40Å | 1.39Å | Aromatic |
| N10 | C09 | doub | 1.32Å | 1.32Å | Aromatic |
| C11 | C09 | sing | 1.43Å | 1.52Å | |
| N12 | C11 | trip | 1.14Å | 1.14Å | |
| C07 | C06 | sing | 1.40Å | 1.39Å | Aromatic |
| N13 | C06 | sing | 1.38Å | 1.47Å | |
| C14 | N13 | sing | 1.48Å | 1.45Å | |
| C15 | C14 | sing | 1.51Å | 1.53Å | |
| C16 | C15 | sing | 1.54Å | 1.52Å | |
| O17 | C16 | sing | 1.44Å | 1.40Å | |
| C18 | O17 | sing | 1.41Å | 1.41Å | |
| C19 | C18 | sing | 1.54Å | 1.53Å | |
| C05 | N10 | sing | 1.33Å | 1.33Å | Aromatic |
| N13 | C19 | sing | 1.40Å | 1.46Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 113.1° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C01 | C02 | H022 | 108.6° | 109.5° |
| C01 | C02 | H021 | 108.6° | 109.5° |
| C02 | C03 | O04 | 119.5° | 120.0° |
| C02 | C03 | C05 | 119.8° | 120.0° |
| C03 | C02 | H022 | 108.6° | 109.5° |
| C03 | C02 | H021 | 108.6° | 109.4° |
| O04 | C03 | C05 | 120.7° | 120.0° |
| C03 | C05 | C06 | 125.6° | 119.8° |
| C03 | C05 | N10 | 115.0° | 119.9° |
| C05 | C06 | C07 | 118.7° | 119.1° |
| C05 | C06 | N13 | 127.2° | 120.5° |
| C06 | C05 | N10 | 119.3° | 120.3° |
| C07 | C08 | C09 | 117.9° | 119.5° |
| C08 | C07 | C06 | 119.9° | 118.6° |
| C08 | C07 | H071 | 120.0° | 120.7° |
| C07 | C08 | H081 | 121.1° | 120.2° |
| C08 | C09 | N10 | 121.8° | 121.0° |
| C08 | C09 | C11 | 119.9° | 119.5° |
| C09 | C08 | H081 | 121.1° | 120.2° |
| N10 | C09 | C11 | 118.3° | 119.5° |
| C09 | N10 | C05 | 122.4° | 121.5° |
| C09 | C11 | N12 | 178.5° | 180.0° |
| C07 | C06 | N13 | 114.1° | 120.5° |
| C06 | C07 | H071 | 120.0° | 120.7° |
| C06 | N13 | C14 | 118.9° | 111.0° |
| C06 | N13 | C19 | 111.6° | 111.1° |
| N13 | C14 | C15 | 112.0° | 108.7° |
| C14 | N13 | C19 | 123.6° | 114.3° |
| N13 | C14 | H142 | 108.8° | 109.5° |
| N13 | C14 | H141 | 108.9° | 109.5° |
| C14 | C15 | C16 | 112.4° | 111.7° |
| C15 | C14 | H142 | 108.8° | 109.6° |
| C15 | C14 | H141 | 108.8° | 109.8° |
| C14 | C15 | H152 | 108.7° | 109.0° |
| C14 | C15 | H151 | 108.7° | 109.1° |
| C15 | C16 | O17 | 114.0° | 112.6° |
| C16 | C15 | H152 | 108.7° | 109.0° |
| C16 | C15 | H151 | 108.7° | 109.0° |
| C15 | C16 | H161 | 108.3° | 108.9° |
| C15 | C16 | H162 | 108.3° | 108.8° |
| C16 | O17 | C18 | 115.9° | 116.7° |
| O17 | C16 | H161 | 108.3° | 108.9° |
| O17 | C16 | H162 | 108.3° | 108.7° |
| O17 | C18 | C19 | 115.9° | 109.2° |
| O17 | C18 | H182 | 107.8° | 109.5° |
| O17 | C18 | H181 | 107.8° | 109.5° |
| C18 | C19 | N13 | 113.4° | 111.7° |
| C19 | C18 | H182 | 107.8° | 109.6° |
| C19 | C18 | H181 | 107.8° | 109.6° |
| C18 | C19 | H192 | 108.5° | 109.1° |
| C18 | C19 | H191 | 108.5° | 109.1° |
| N13 | C19 | H192 | 108.5° | 109.0° |
| N13 | C19 | H191 | 108.5° | 109.0° |
| H142 | C14 | H141 | 109.5° | 109.6° |
| H152 | C15 | H151 | 109.5° | 109.0° |
| H161 | C16 | H162 | 109.5° | 108.8° |
| H182 | C18 | H181 | 109.5° | 109.5° |
| H192 | C19 | H191 | 109.5° | 109.0° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.4° | 109.5° |
| H013 | C01 | H012 | 109.4° | 109.5° |
| H022 | C02 | H021 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H022 | 120.5° | 120.0° |
| C01 | C02 | C03 | H021 | 120.6° | 120.0° |
| C01 | C02 | C03 | O04 | 4.9° | 0.1° |
| C01 | C02 | C03 | C05 | 176.8° | 180.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C01 | C02 | H022 | H021 | 118.4° | 120.0° |
| C02 | C03 | O04 | C05 | 178.3° | 179.9° |
| C02 | C03 | C05 | C06 | 119.4° | 180.0° |
| C02 | C03 | C05 | N10 | 61.2° | 0.1° |
| C03 | C02 | C01 | H011 | 180.0° | 179.9° |
| C03 | C02 | C01 | H013 | 60.0° | 60.0° |
| C03 | C02 | C01 | H012 | 60.0° | 59.9° |
| C03 | C02 | H022 | H021 | 118.4° | 120.0° |
| O04 | C03 | C05 | C06 | 62.3° | 0.1° |
| O04 | C03 | C05 | N10 | 117.1° | 180.0° |
| O04 | C03 | C02 | H022 | 115.6° | 119.9° |
| O04 | C03 | C02 | H021 | 125.5° | 120.1° |
| C03 | C05 | C06 | N10 | 179.4° | 179.9° |
| C03 | C05 | N10 | C09 | 179.7° | 180.0° |
| C03 | C05 | C06 | C07 | 179.9° | 180.0° |
| C03 | C05 | C06 | N13 | 1.5° | 0.1° |
| C05 | C03 | C02 | H022 | 62.7° | 59.9° |
| C05 | C03 | C02 | H021 | 56.2° | 60.1° |
| C05 | C06 | C07 | C08 | 0.8° | 0.1° |
| C06 | C05 | N10 | C09 | 0.3° | 0.1° |
| C05 | C06 | C07 | N13 | 178.8° | 179.9° |
| C05 | C06 | N13 | C14 | 0.5° | 120.0° |
| C05 | C06 | N13 | C19 | 154.3° | 111.6° |
| C05 | C06 | C07 | H071 | 179.2° | 180.0° |
| C07 | C08 | C09 | H081 | 180.0° | 180.0° |
| C07 | C08 | C09 | N10 | 0.7° | 0.1° |
| C07 | C08 | C09 | C11 | 179.6° | 180.0° |
| C08 | C07 | C06 | H071 | 180.0° | 179.9° |
| C08 | C07 | C06 | N13 | 179.6° | 180.0° |
| C08 | C09 | N10 | C11 | 179.7° | 180.0° |
| C08 | C09 | C11 | N12 | 177.1° | 70.7° |
| C09 | C08 | C07 | C06 | 0.9° | 0.1° |
| C08 | C09 | N10 | C05 | 0.4° | 0.1° |
| C09 | C08 | C07 | H071 | 179.1° | 180.0° |
| N10 | C09 | C11 | N12 | 2.6° | 109.2° |
| N10 | C09 | C08 | H081 | 179.3° | 179.9° |
| C11 | C09 | N10 | C05 | 179.9° | 180.0° |
| C11 | C09 | C08 | H081 | 0.4° | 0.0° |
| C07 | C06 | N13 | C14 | 178.2° | 60.0° |
| C07 | C06 | C05 | N10 | 0.5° | 0.1° |
| C07 | C06 | N13 | C19 | 24.4° | 68.3° |
| C06 | C07 | C08 | H081 | 179.1° | 179.9° |
| C06 | N13 | C14 | C19 | 150.4° | 126.5° |
| C06 | N13 | C14 | C15 | 83.1° | 153.5° |
| C06 | N13 | C19 | C18 | 135.6° | 171.7° |
| N13 | C06 | C05 | N10 | 179.2° | 180.0° |
| C06 | N13 | C14 | H142 | 37.3° | 33.7° |
| C06 | N13 | C14 | H141 | 156.5° | 86.6° |
| C06 | N13 | C19 | H192 | 15.0° | 67.7° |
| C06 | N13 | C19 | H191 | 103.9° | 51.2° |
| N13 | C06 | C07 | H071 | 0.4° | 0.1° |
| N13 | C14 | C15 | H142 | 120.4° | 119.7° |
| N13 | C14 | C15 | H141 | 120.4° | 119.8° |
| N13 | C14 | C15 | C16 | 11.1° | 91.1° |
| C14 | N13 | C19 | C18 | 16.8° | 61.8° |
| N13 | C14 | H142 | H141 | 118.9° | 120.2° |
| N13 | C14 | C15 | H152 | 109.3° | 148.4° |
| N13 | C14 | C15 | H151 | 131.5° | 29.5° |
| C14 | N13 | C19 | H192 | 137.3° | 58.8° |
| C14 | N13 | C19 | H191 | 103.8° | 177.7° |
| C14 | C15 | C16 | H152 | 120.5° | 120.5° |
| C14 | C15 | C16 | H151 | 120.4° | 120.6° |
| C14 | C15 | C16 | O17 | 73.4° | 41.5° |
| C15 | C14 | N13 | C19 | 67.4° | 80.0° |
| C15 | C14 | H142 | H141 | 118.8° | 120.5° |
| C14 | C15 | H152 | H151 | 118.7° | 119.0° |
| C14 | C15 | C16 | H161 | 47.3° | 79.4° |
| C14 | C15 | C16 | H162 | 165.9° | 162.1° |
| C15 | C16 | O17 | H161 | 120.6° | 120.9° |
| C15 | C16 | O17 | H162 | 120.7° | 120.7° |
| C15 | C16 | O17 | C18 | 58.5° | 41.8° |
| C16 | C15 | C14 | H142 | 131.5° | 149.2° |
| C16 | C15 | C14 | H141 | 109.3° | 28.8° |
| C16 | C15 | H152 | H151 | 118.7° | 118.9° |
| C15 | C16 | H161 | H162 | 118.0° | 118.5° |
| C16 | O17 | C18 | C19 | 34.2° | 93.9° |
| O17 | C16 | C15 | H152 | 166.2° | 161.9° |
| O17 | C16 | C15 | H151 | 47.0° | 79.1° |
| O17 | C16 | H161 | H162 | 118.0° | 118.4° |
| C16 | O17 | C18 | H182 | 155.1° | 26.1° |
| C16 | O17 | C18 | H181 | 86.8° | 146.2° |
| O17 | C18 | C19 | H182 | 120.9° | 119.9° |
| O17 | C18 | C19 | H181 | 120.9° | 119.9° |
| O17 | C18 | C19 | N13 | 61.6° | 77.2° |
| C18 | O17 | C16 | H161 | 62.2° | 162.7° |
| C18 | O17 | C16 | H162 | 179.1° | 78.9° |
| O17 | C18 | H182 | H181 | 117.1° | 120.1° |
| O17 | C18 | C19 | H192 | 59.0° | 43.4° |
| O17 | C18 | C19 | H191 | 177.8° | 162.2° |
| C18 | C19 | N13 | H192 | 120.6° | 120.6° |
| C18 | C19 | N13 | H191 | 120.6° | 120.6° |
| C19 | C18 | H182 | H181 | 117.1° | 120.2° |
| C18 | C19 | H192 | H191 | 118.2° | 118.9° |
| C19 | N13 | C14 | H142 | 172.3° | 160.3° |
| C19 | N13 | C14 | H141 | 53.0° | 40.0° |
| N13 | C19 | C18 | H182 | 177.5° | 42.7° |
| N13 | C19 | C18 | H181 | 59.3° | 162.8° |
| N13 | C19 | H192 | H191 | 118.2° | 118.8° |
| H142 | C14 | C15 | H152 | 11.0° | 28.7° |
| H142 | C14 | C15 | H151 | 108.1° | 90.2° |
| H141 | C14 | C15 | H152 | 130.3° | 91.8° |
| H141 | C14 | C15 | H151 | 11.1° | 149.3° |
| H152 | C15 | C16 | H161 | 73.2° | 41.1° |
| H152 | C15 | C16 | H162 | 45.5° | 77.4° |
| H151 | C15 | C16 | H161 | 167.7° | 160.0° |
| H151 | C15 | C16 | H162 | 73.6° | 41.5° |
| H182 | C18 | C19 | H192 | 62.0° | 163.3° |
| H182 | C18 | C19 | H191 | 56.9° | 77.8° |
| H181 | C18 | C19 | H192 | 179.9° | 76.6° |
| H181 | C18 | C19 | H191 | 61.2° | 42.3° |
| H011 | C01 | H013 | H012 | 120.0° | 120.0° |
| H011 | C01 | C02 | H022 | 59.5° | 60.0° |
| H011 | C01 | C02 | H021 | 59.4° | 60.0° |
| H013 | C01 | C02 | H022 | 60.5° | 60.0° |
| H013 | C01 | C02 | H021 | 179.5° | 180.0° |
| H012 | C01 | C02 | H022 | 179.5° | 180.0° |
| H012 | C01 | C02 | H021 | 60.5° | 60.0° |
| H071 | C07 | C08 | H081 | 0.9° | 0.0° |
