APL
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 | 1.11Å | |
| 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 | 1.53Å | 1.55Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C2 | OY | sing | 1.43Å | 1.39Å | |
| C2 | OX | sing | 1.43Å | 1.41Å | |
| C1 | F11 | sing | 1.40Å | 1.33Å | |
| C1 | F12 | sing | 1.40Å | 1.34Å | |
| C1 | F13 | sing | 1.40Å | 1.34Å | |
| C4 | CP1 | sing | 1.51Å | 1.51Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| OY | HY | sing | 0.97Å | 0.95Å | |
| OX | HX | sing | 0.97Å | 0.95Å | |
| CP1 | CP2 | doub | 1.38Å | 1.40Å | Aromatic |
| CP1 | CP6 | sing | 1.38Å | 1.40Å | Aromatic |
| CP2 | CP3 | sing | 1.38Å | 1.40Å | 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 | 1.40Å | 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 | 119.8° | 109.5° |
| CN1 | CN2 | HC22 | 108.5° | 109.4° |
| CN1 | CN2 | HC23 | 108.5° | 109.5° |
| CN2 | CN1 | ON1 | 119.8° | 120.0° |
| CN2 | CN1 | N3 | 117.6° | 120.1° |
| HC21 | CN2 | HC22 | 108.5° | 109.5° |
| HC21 | CN2 | HC23 | 108.5° | 109.5° |
| HC22 | CN2 | HC23 | 101.5° | 109.4° |
| ON1 | CN1 | N3 | 122.6° | 120.0° |
| CN1 | N3 | C3 | 122.6° | 120.0° |
| CN1 | N3 | HN3 | 114.0° | 120.0° |
| C3 | N3 | HN3 | 123.4° | 120.0° |
| N3 | C3 | C2 | 110.2° | 109.5° |
| N3 | C3 | C4 | 109.7° | 109.5° |
| N3 | C3 | H3 | 109.9° | 109.5° |
| C2 | C3 | C4 | 112.4° | 109.4° |
| C2 | C3 | H3 | 107.1° | 109.5° |
| C3 | C2 | C1 | 113.3° | 109.5° |
| C3 | C2 | OY | 113.3° | 109.5° |
| C3 | C2 | OX | 110.0° | 109.5° |
| C4 | C3 | H3 | 107.6° | 109.5° |
| C3 | C4 | CP1 | 112.7° | 109.4° |
| C3 | C4 | H41 | 111.0° | 109.4° |
| C3 | C4 | H42 | 111.0° | 109.4° |
| C1 | C2 | OY | 107.1° | 109.5° |
| C1 | C2 | OX | 102.9° | 109.5° |
| C2 | C1 | F11 | 110.6° | 109.5° |
| C2 | C1 | F12 | 112.1° | 109.5° |
| C2 | C1 | F13 | 112.8° | 109.5° |
| OY | C2 | OX | 109.8° | 109.5° |
| C2 | OY | HY | 113.3° | 106.8° |
| C2 | OX | HX | 110.0° | 106.8° |
| F11 | C1 | F12 | 106.8° | 109.5° |
| F11 | C1 | F13 | 107.0° | 109.5° |
| F12 | C1 | F13 | 107.2° | 109.4° |
| CP1 | C4 | H41 | 111.0° | 109.5° |
| CP1 | C4 | H42 | 111.0° | 109.4° |
| C4 | CP1 | CP2 | 120.7° | 120.0° |
| C4 | CP1 | CP6 | 120.9° | 120.0° |
| H41 | C4 | H42 | 99.3° | 109.5° |
| CP2 | CP1 | CP6 | 118.4° | 120.0° |
| CP1 | CP2 | CP3 | 120.9° | 120.0° |
| CP1 | CP2 | HP2 | 119.6° | 120.0° |
| CP1 | CP6 | CP5 | 121.0° | 120.0° |
| CP1 | CP6 | HP6 | 119.5° | 120.0° |
| CP3 | CP2 | HP2 | 119.5° | 120.0° |
| CP2 | CP3 | CP4 | 119.7° | 120.0° |
| CP2 | CP3 | HP3 | 120.3° | 120.0° |
| CP4 | CP3 | HP3 | 120.0° | 120.0° |
| CP3 | CP4 | CP5 | 120.2° | 120.0° |
| CP3 | CP4 | HP4 | 120.0° | 120.1° |
| CP5 | CP4 | HP4 | 119.7° | 120.0° |
| CP4 | CP5 | CP6 | 119.7° | 120.0° |
| CP4 | CP5 | HP5 | 119.8° | 120.0° |
| CP6 | CP5 | HP5 | 120.5° | 120.0° |
| CP5 | CP6 | HP6 | 119.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CN1 | CN2 | HC21 | HC22 | 125.3° | 120.0° |
| CN1 | CN2 | HC21 | HC23 | 125.2° | 120.1° |
| CN1 | CN2 | HC22 | HC23 | 114.2° | 119.9° |
| CN2 | CN1 | ON1 | N3 | 178.8° | 179.9° |
| CN2 | CN1 | N3 | C3 | 27.7° | 180.0° |
| CN2 | CN1 | N3 | HN3 | 152.3° | 0.1° |
| HC21 | CN2 | HC22 | HC23 | 114.1° | 120.0° |
| HC21 | CN2 | CN1 | ON1 | 180.0° | 0.1° |
| HC21 | CN2 | CN1 | N3 | 1.1° | 180.0° |
| HC22 | CN2 | CN1 | ON1 | 54.8° | 120.1° |
| HC22 | CN2 | CN1 | N3 | 126.3° | 60.0° |
| HC23 | CN2 | CN1 | ON1 | 54.8° | 120.0° |
| HC23 | CN2 | CN1 | N3 | 124.1° | 59.9° |
| ON1 | CN1 | N3 | C3 | 153.5° | 0.0° |
| ON1 | CN1 | N3 | HN3 | 26.5° | 180.0° |
| CN1 | N3 | C3 | HN3 | 180.0° | 180.0° |
| CN1 | N3 | C3 | C2 | 90.2° | 90.0° |
| CN1 | N3 | C3 | C4 | 145.7° | 150.0° |
| CN1 | N3 | C3 | H3 | 27.6° | 30.0° |
| N3 | C3 | C2 | C4 | 122.6° | 120.0° |
| N3 | C3 | C2 | H3 | 119.5° | 120.0° |
| N3 | C3 | C4 | H3 | 119.5° | 120.0° |
| N3 | C3 | C2 | C1 | 172.8° | 65.6° |
| N3 | C3 | C2 | OY | 64.9° | 174.4° |
| N3 | C3 | C2 | OX | 58.3° | 54.4° |
| N3 | C3 | C4 | CP1 | 56.7° | 65.5° |
| N3 | C3 | C4 | H41 | 68.6° | 54.6° |
| N3 | C3 | C4 | H42 | 178.0° | 174.6° |
| HN3 | N3 | C3 | C2 | 89.8° | 90.0° |
| HN3 | N3 | C3 | C4 | 34.3° | 30.0° |
| HN3 | N3 | C3 | H3 | 152.4° | 150.1° |
| C2 | C3 | C4 | H3 | 117.6° | 120.0° |
| C3 | C2 | C1 | OY | 125.7° | 120.0° |
| C3 | C2 | C1 | OX | 118.7° | 120.0° |
| C3 | C2 | OY | OX | 123.4° | 120.0° |
| C3 | C2 | C1 | F11 | 46.5° | 173.5° |
| C3 | C2 | C1 | F12 | 165.6° | 66.4° |
| C3 | C2 | C1 | F13 | 73.3° | 53.5° |
| C2 | C3 | C4 | CP1 | 179.6° | 174.6° |
| C2 | C3 | C4 | H41 | 54.3° | 65.4° |
| C2 | C3 | C4 | H42 | 55.1° | 54.6° |
| C3 | C2 | OY | HY | 180.0° | 59.9° |
| C3 | C2 | OX | HX | 180.0° | 60.0° |
| C4 | C3 | C2 | C1 | 64.6° | 174.4° |
| C4 | C3 | C2 | OY | 57.7° | 54.4° |
| C4 | C3 | C2 | OX | 179.1° | 65.6° |
| C3 | C4 | CP1 | H41 | 125.3° | 120.0° |
| C3 | C4 | CP1 | H42 | 125.3° | 119.9° |
| C3 | C4 | H41 | H42 | 116.9° | 120.0° |
| C3 | C4 | CP1 | CP2 | 69.9° | 90.1° |
| C3 | C4 | CP1 | CP6 | 108.4° | 90.3° |
| H3 | C3 | C2 | C1 | 53.3° | 54.4° |
| H3 | C3 | C2 | OY | 175.6° | 65.6° |
| H3 | C3 | C2 | OX | 61.2° | 174.4° |
| H3 | C3 | C4 | CP1 | 62.8° | 54.6° |
| H3 | C3 | C4 | H41 | 171.9° | 174.6° |
| H3 | C3 | C4 | H42 | 62.5° | 65.4° |
| C1 | C2 | OY | OX | 111.0° | 120.0° |
| C2 | C1 | F11 | F12 | 122.2° | 120.0° |
| C2 | C1 | F11 | F13 | 123.3° | 120.0° |
| C2 | C1 | F12 | F13 | 124.3° | 120.0° |
| C1 | C2 | OY | HY | 54.3° | 60.1° |
| C1 | C2 | OX | HX | 59.0° | 60.0° |
| OY | C2 | C1 | F11 | 172.2° | 53.5° |
| OY | C2 | C1 | F12 | 68.8° | 173.6° |
| OY | C2 | C1 | F13 | 52.4° | 66.5° |
| OY | C2 | OX | HX | 54.7° | 180.0° |
| OX | C2 | C1 | F11 | 72.1° | 66.5° |
| OX | C2 | C1 | F12 | 46.9° | 53.6° |
| OX | C2 | C1 | F13 | 168.0° | 173.5° |
| OX | C2 | OY | HY | 56.6° | 180.0° |
| F11 | C1 | F12 | F13 | 114.4° | 120.0° |
| CP1 | C4 | H41 | H42 | 116.9° | 120.0° |
| C4 | CP1 | CP2 | CP6 | 178.3° | 179.7° |
| C4 | CP1 | CP2 | CP3 | 178.1° | 180.0° |
| C4 | CP1 | CP2 | HP2 | 1.9° | 0.1° |
| C4 | CP1 | CP6 | CP5 | 178.0° | 179.8° |
| C4 | CP1 | CP6 | HP6 | 2.0° | 0.3° |
| H41 | C4 | CP1 | CP2 | 164.8° | 29.9° |
| H41 | C4 | CP1 | CP6 | 16.9° | 149.7° |
| H42 | C4 | CP1 | CP2 | 55.4° | 150.0° |
| H42 | C4 | CP1 | CP6 | 126.3° | 29.7° |
| CP1 | CP2 | CP3 | HP2 | 179.9° | 180.0° |
| CP1 | CP2 | CP3 | CP4 | 0.0° | 0.1° |
| CP1 | CP2 | CP3 | HP3 | 179.9° | 179.9° |
| CP2 | CP1 | CP6 | CP5 | 0.3° | 0.5° |
| CP2 | CP1 | CP6 | HP6 | 179.7° | 179.9° |
| CP6 | CP1 | CP2 | CP3 | 0.2° | 0.3° |
| CP6 | CP1 | CP2 | HP2 | 179.7° | 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 | 180.0° | 180.0° |
| CP2 | CP3 | CP4 | CP5 | 0.1° | 0.0° |
| CP2 | CP3 | CP4 | HP4 | 179.9° | 179.9° |
| HP2 | CP2 | CP3 | CP4 | 180.0° | 180.0° |
| HP2 | CP2 | CP3 | HP3 | 0.0° | 0.1° |
| CP3 | CP4 | CP5 | HP4 | 180.0° | 179.9° |
| CP3 | CP4 | CP5 | CP6 | 0.0° | 0.2° |
| CP3 | CP4 | CP5 | HP5 | 179.9° | 179.9° |
| HP3 | CP3 | CP4 | CP5 | 179.8° | 180.0° |
| HP3 | CP3 | CP4 | HP4 | 0.1° | 0.0° |
| CP4 | CP5 | CP6 | HP5 | 180.0° | 179.9° |
| CP4 | CP5 | CP6 | HP6 | 179.8° | 180.0° |
| HP4 | CP4 | CP5 | CP6 | 180.0° | 179.9° |
| HP4 | CP4 | CP5 | HP5 | 0.0° | 0.0° |
| HP5 | CP5 | CP6 | HP6 | 0.2° | 0.1° |
