APF
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CN2 | CN1 | sing | 1.51Å | 1.52Å | |
CN2 | HC21 | sing | 1.09Å | 1.12Å | |
CN2 | HC22 | sing | 1.09Å | 1.11Å | |
CN2 | HC23 | sing | 1.09Å | 1.12Å | |
CN1 | ON1 | doub | 1.21Å | 1.23Å | |
CN1 | N3 | sing | 1.35Å | 1.33Å | |
N3 | C3 | sing | 1.46Å | 1.46Å | |
N3 | HN3 | sing | 0.97Å | 1.02Å | |
C3 | C2 | sing | 1.51Å | 1.55Å | |
C3 | C4 | sing | 1.53Å | 1.53Å | |
C3 | H3 | sing | 1.09Å | 1.11Å | |
C2 | C1 | sing | 1.51Å | 1.57Å | |
C2 | O2 | doub | 1.21Å | 1.40Å | |
C1 | F11 | sing | 1.40Å | 1.34Å | |
C1 | F12 | sing | 1.40Å | 1.34Å | |
C1 | F13 | sing | 1.40Å | 1.34Å | |
C4 | CP1 | sing | 1.51Å | 1.50Å | |
C4 | H41 | sing | 1.09Å | 1.11Å | |
C4 | H42 | sing | 1.09Å | 1.12Å | |
CP1 | CP2 | doub | 1.38Å | 1.39Å | Aromatic |
CP1 | CP6 | sing | 1.38Å | 1.39Å | Aromatic |
CP2 | CP3 | sing | 1.38Å | 1.39Å | Aromatic |
CP2 | HP2 | sing | 1.08Å | 1.10Å | |
CP3 | CP4 | doub | 1.38Å | 1.39Å | Aromatic |
CP3 | HP3 | sing | 1.08Å | 1.10Å | |
CP4 | CP5 | sing | 1.38Å | 1.39Å | Aromatic |
CP4 | HP4 | sing | 1.08Å | 1.10Å | |
CP5 | CP6 | doub | 1.38Å | 1.39Å | Aromatic |
CP5 | HP5 | sing | 1.08Å | 1.10Å | |
CP6 | HP6 | sing | 1.08Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CN1 | CN2 | HC21 | 120.2° | 109.5° |
CN1 | CN2 | HC22 | 108.3° | 109.4° |
CN1 | CN2 | HC23 | 108.3° | 109.5° |
CN2 | CN1 | ON1 | 120.3° | 120.1° |
CN2 | CN1 | N3 | 116.9° | 120.0° |
HC21 | CN2 | HC22 | 108.4° | 109.4° |
HC21 | CN2 | HC23 | 108.4° | 109.5° |
HC22 | CN2 | HC23 | 101.6° | 109.5° |
ON1 | CN1 | N3 | 122.8° | 119.9° |
CN1 | N3 | C3 | 122.3° | 120.1° |
CN1 | N3 | HN3 | 114.0° | 119.9° |
C3 | N3 | HN3 | 123.7° | 120.0° |
N3 | C3 | C2 | 110.4° | 109.4° |
N3 | C3 | C4 | 109.9° | 109.5° |
N3 | C3 | H3 | 108.4° | 109.4° |
C2 | C3 | C4 | 109.0° | 109.5° |
C2 | C3 | H3 | 109.2° | 109.4° |
C3 | C2 | C1 | 113.2° | 120.0° |
C3 | C2 | O2 | 110.3° | 120.0° |
C4 | C3 | H3 | 109.9° | 109.6° |
C3 | C4 | CP1 | 114.3° | 109.5° |
C3 | C4 | H41 | 110.4° | 109.5° |
C3 | C4 | H42 | 110.4° | 109.5° |
C1 | C2 | O2 | 103.8° | 120.0° |
C2 | C1 | F11 | 111.6° | 109.5° |
C2 | C1 | F12 | 112.7° | 109.5° |
C2 | C1 | F13 | 111.9° | 109.4° |
F11 | C1 | F12 | 106.9° | 109.5° |
F11 | C1 | F13 | 107.4° | 109.5° |
F12 | C1 | F13 | 105.9° | 109.5° |
CP1 | C4 | H41 | 110.5° | 109.5° |
CP1 | C4 | H42 | 110.5° | 109.4° |
C4 | CP1 | CP2 | 120.2° | 120.0° |
C4 | CP1 | CP6 | 120.9° | 120.0° |
H41 | C4 | H42 | 99.8° | 109.5° |
CP2 | CP1 | CP6 | 118.8° | 120.1° |
CP1 | CP2 | CP3 | 120.8° | 120.0° |
CP1 | CP2 | HP2 | 119.7° | 120.0° |
CP1 | CP6 | CP5 | 120.9° | 120.0° |
CP1 | CP6 | HP6 | 119.5° | 120.0° |
CP3 | CP2 | HP2 | 119.5° | 120.0° |
CP2 | CP3 | CP4 | 119.8° | 120.0° |
CP2 | CP3 | HP3 | 119.9° | 120.0° |
CP4 | CP3 | HP3 | 120.3° | 120.0° |
CP3 | CP4 | CP5 | 119.9° | 120.0° |
CP3 | CP4 | HP4 | 120.3° | 120.0° |
CP5 | CP4 | HP4 | 119.9° | 120.0° |
CP4 | CP5 | CP6 | 119.8° | 120.0° |
CP4 | CP5 | HP5 | 120.0° | 120.0° |
CP6 | CP5 | HP5 | 120.2° | 120.0° |
CP5 | CP6 | HP6 | 119.6° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CN1 | CN2 | HC21 | HC22 | 125.3° | 119.9° |
CN1 | CN2 | HC21 | HC23 | 125.2° | 120.1° |
CN1 | CN2 | HC22 | HC23 | 113.9° | 120.1° |
CN2 | CN1 | ON1 | N3 | 180.0° | 180.0° |
CN2 | CN1 | N3 | C3 | 170.7° | 180.0° |
CN2 | CN1 | N3 | HN3 | 9.2° | 0.1° |
HC21 | CN2 | HC22 | HC23 | 114.0° | 120.0° |
HC21 | CN2 | CN1 | ON1 | 180.0° | 119.9° |
HC21 | CN2 | CN1 | N3 | 0.0° | 60.1° |
HC22 | CN2 | CN1 | ON1 | 54.7° | 0.0° |
HC22 | CN2 | CN1 | N3 | 125.3° | 180.0° |
HC23 | CN2 | CN1 | ON1 | 54.8° | 120.0° |
HC23 | CN2 | CN1 | N3 | 125.2° | 60.0° |
ON1 | CN1 | N3 | C3 | 9.3° | 0.1° |
ON1 | CN1 | N3 | HN3 | 170.8° | 179.9° |
CN1 | N3 | C3 | HN3 | 180.0° | 179.9° |
CN1 | N3 | C3 | C2 | 101.7° | 90.0° |
CN1 | N3 | C3 | C4 | 138.0° | 150.0° |
CN1 | N3 | C3 | H3 | 17.9° | 29.8° |
N3 | C3 | C2 | C4 | 120.8° | 120.0° |
N3 | C3 | C2 | H3 | 119.2° | 119.9° |
N3 | C3 | C4 | H3 | 119.2° | 120.1° |
N3 | C3 | C2 | C1 | 73.1° | 150.0° |
N3 | C3 | C2 | O2 | 171.0° | 30.0° |
N3 | C3 | C4 | CP1 | 65.4° | 60.1° |
N3 | C3 | C4 | H41 | 59.9° | 59.9° |
N3 | C3 | C4 | H42 | 169.3° | 180.0° |
HN3 | N3 | C3 | C2 | 78.2° | 90.1° |
HN3 | N3 | C3 | C4 | 42.0° | 29.9° |
HN3 | N3 | C3 | H3 | 162.1° | 150.0° |
C2 | C3 | C4 | H3 | 119.7° | 120.0° |
C3 | C2 | C1 | O2 | 119.6° | 180.0° |
C3 | C2 | C1 | F11 | 68.2° | 180.0° |
C3 | C2 | C1 | F12 | 171.5° | 60.0° |
C3 | C2 | C1 | F13 | 52.2° | 60.0° |
C2 | C3 | C4 | CP1 | 173.4° | 180.0° |
C2 | C3 | C4 | H41 | 61.2° | 60.0° |
C2 | C3 | C4 | H42 | 48.1° | 60.0° |
C4 | C3 | C2 | C1 | 166.1° | 90.0° |
C4 | C3 | C2 | O2 | 50.3° | 90.0° |
C3 | C4 | CP1 | H41 | 125.3° | 120.0° |
C3 | C4 | CP1 | H42 | 125.3° | 120.0° |
C3 | C4 | H41 | H42 | 116.2° | 120.0° |
C3 | C4 | CP1 | CP2 | 144.3° | 90.0° |
C3 | C4 | CP1 | CP6 | 37.0° | 90.3° |
H3 | C3 | C2 | C1 | 46.1° | 30.1° |
H3 | C3 | C2 | O2 | 69.8° | 149.9° |
H3 | C3 | C4 | CP1 | 53.8° | 60.0° |
H3 | C3 | C4 | H41 | 179.1° | 180.0° |
H3 | C3 | C4 | H42 | 71.5° | 60.0° |
C2 | C1 | F11 | F12 | 123.7° | 120.0° |
C2 | C1 | F11 | F13 | 123.0° | 120.0° |
C2 | C1 | F12 | F13 | 122.7° | 120.0° |
O2 | C2 | C1 | F11 | 172.2° | 0.0° |
O2 | C2 | C1 | F12 | 51.9° | 120.0° |
O2 | C2 | C1 | F13 | 67.4° | 120.0° |
F11 | C1 | F12 | F13 | 114.3° | 120.0° |
CP1 | C4 | H41 | H42 | 116.3° | 120.0° |
C4 | CP1 | CP2 | CP6 | 178.8° | 179.7° |
C4 | CP1 | CP2 | CP3 | 178.3° | 180.0° |
C4 | CP1 | CP2 | HP2 | 1.6° | 0.1° |
C4 | CP1 | CP6 | CP5 | 178.4° | 179.8° |
C4 | CP1 | CP6 | HP6 | 1.6° | 0.2° |
H41 | C4 | CP1 | CP2 | 19.0° | 30.0° |
H41 | C4 | CP1 | CP6 | 162.3° | 149.7° |
H42 | C4 | CP1 | CP2 | 90.4° | 150.0° |
H42 | C4 | CP1 | CP6 | 88.3° | 29.7° |
CP1 | CP2 | CP3 | HP2 | 180.0° | 180.0° |
CP1 | CP2 | CP3 | CP4 | 0.3° | 0.1° |
CP1 | CP2 | CP3 | HP3 | 179.6° | 180.0° |
CP2 | CP1 | CP6 | CP5 | 0.4° | 0.5° |
CP2 | CP1 | CP6 | HP6 | 179.7° | 179.9° |
CP6 | CP1 | CP2 | CP3 | 0.4° | 0.3° |
CP6 | CP1 | CP2 | HP2 | 179.6° | 179.7° |
CP1 | CP6 | CP5 | CP4 | 0.2° | 0.4° |
CP1 | CP6 | CP5 | HP6 | 180.0° | 179.6° |
CP1 | CP6 | CP5 | HP5 | 179.8° | 179.7° |
CP2 | CP3 | CP4 | HP3 | 179.9° | 179.9° |
CP2 | CP3 | CP4 | CP5 | 0.2° | 0.0° |
CP2 | CP3 | CP4 | HP4 | 179.8° | 180.0° |
HP2 | CP2 | CP3 | CP4 | 179.7° | 179.9° |
HP2 | CP2 | CP3 | HP3 | 0.4° | 0.0° |
CP3 | CP4 | CP5 | HP4 | 180.0° | 180.0° |
CP3 | CP4 | CP5 | CP6 | 0.1° | 0.2° |
CP3 | CP4 | CP5 | HP5 | 179.8° | 179.9° |
HP3 | CP3 | CP4 | CP5 | 179.8° | 179.9° |
HP3 | CP3 | CP4 | HP4 | 0.2° | 0.1° |
CP4 | CP5 | CP6 | HP5 | 180.0° | 179.9° |
CP4 | CP5 | CP6 | HP6 | 179.8° | 180.0° |
HP4 | CP4 | CP5 | CP6 | 179.9° | 179.8° |
HP4 | CP4 | CP5 | HP5 | 0.1° | 0.1° |
HP5 | CP5 | CP6 | HP6 | 0.2° | 0.1° |