448
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F9 | C6 | sing | 1.35Å | 1.34Å | |
| C6 | C5 | sing | 1.39Å | 1.48Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | doub | 1.39Å | 1.48Å | Aromatic |
| C2 | F10 | sing | 1.35Å | 1.33Å | |
| C5 | F8 | sing | 1.35Å | 1.34Å | |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | C11 | sing | 1.51Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | N20 | sing | 1.47Å | 1.46Å | |
| C12 | C15 | sing | 1.53Å | 1.54Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| N20 | H201 | sing | 1.01Å | 1.00Å | |
| N20 | H202 | sing | 1.01Å | 1.00Å | |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | O22 | doub | 1.21Å | 1.23Å | |
| C16 | N19 | sing | 1.35Å | 1.35Å | |
| N19 | C25 | sing | 1.47Å | 1.49Å | |
| N19 | C29 | sing | 1.48Å | 1.49Å | |
| C25 | C26 | sing | 1.53Å | 1.55Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C26 | N27 | sing | 1.46Å | 1.46Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C29 | C28 | sing | 1.51Å | 1.48Å | |
| C29 | C34 | sing | 1.53Å | 1.54Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å | |
| C34 | H342 | sing | 1.09Å | 1.10Å | |
| C34 | H343 | sing | 1.09Å | 1.10Å | |
| C28 | N27 | sing | 1.34Å | 1.34Å | Aromatic |
| C28 | N41 | doub | 1.30Å | 1.37Å | Aromatic |
| N27 | N39 | sing | 1.40Å | 1.40Å | Aromatic |
| N39 | C40 | doub | 1.31Å | 1.36Å | Aromatic |
| N41 | C40 | sing | 1.33Å | 1.35Å | Aromatic |
| C40 | C41 | sing | 1.51Å | 1.52Å | |
| C41 | F27 | sing | 1.40Å | 1.33Å | |
| C41 | F28 | sing | 1.40Å | 1.34Å | |
| C41 | F29 | sing | 1.40Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F9 | C6 | C5 | 118.8° | 120.0° |
| F9 | C6 | C1 | 121.4° | 120.0° |
| C5 | C6 | C1 | 119.8° | 120.0° |
| C6 | C5 | F8 | 116.4° | 120.0° |
| C6 | C5 | C4 | 120.6° | 119.9° |
| C6 | C1 | C2 | 119.5° | 119.9° |
| C6 | C1 | H1 | 120.2° | 120.0° |
| C2 | C1 | H1 | 120.2° | 120.1° |
| C1 | C2 | C3 | 121.7° | 120.0° |
| C1 | C2 | F10 | 118.3° | 120.0° |
| C3 | C2 | F10 | 120.0° | 120.0° |
| C2 | C3 | C4 | 118.5° | 120.0° |
| C2 | C3 | C11 | 119.3° | 120.0° |
| F8 | C5 | C4 | 123.0° | 120.1° |
| C5 | C4 | C3 | 119.9° | 120.1° |
| C5 | C4 | H4 | 120.1° | 119.9° |
| C3 | C4 | H4 | 120.0° | 120.0° |
| C4 | C3 | C11 | 122.2° | 120.0° |
| C3 | C11 | C12 | 109.4° | 109.4° |
| C3 | C11 | H111 | 109.5° | 109.5° |
| C3 | C11 | H112 | 109.5° | 109.4° |
| C12 | C11 | H111 | 109.5° | 109.5° |
| C12 | C11 | H112 | 109.5° | 109.4° |
| C11 | C12 | N20 | 109.2° | 109.5° |
| C11 | C12 | C15 | 113.8° | 109.5° |
| C11 | C12 | H12 | 107.2° | 109.5° |
| H111 | C11 | H112 | 109.4° | 109.5° |
| N20 | C12 | C15 | 111.0° | 109.5° |
| N20 | C12 | H12 | 110.2° | 109.5° |
| C12 | N20 | H201 | 109.5° | 110.9° |
| C12 | N20 | H202 | 109.5° | 111.0° |
| C15 | C12 | H12 | 105.3° | 109.4° |
| C12 | C15 | C16 | 112.1° | 109.5° |
| C12 | C15 | H151 | 108.6° | 109.4° |
| C12 | C15 | H152 | 108.0° | 109.5° |
| H201 | N20 | H202 | 109.5° | 111.0° |
| C16 | C15 | H151 | 108.6° | 109.5° |
| C16 | C15 | H152 | 108.0° | 109.5° |
| C15 | C16 | O22 | 119.5° | 120.0° |
| C15 | C16 | N19 | 119.8° | 120.0° |
| H151 | C15 | H152 | 111.6° | 109.5° |
| O22 | C16 | N19 | 120.6° | 120.0° |
| C16 | N19 | C25 | 127.8° | 121.0° |
| C16 | N19 | C29 | 115.1° | 121.0° |
| C25 | N19 | C29 | 117.1° | 118.0° |
| N19 | C25 | C26 | 113.0° | 109.1° |
| N19 | C25 | H251 | 108.3° | 109.5° |
| N19 | C25 | H252 | 107.5° | 109.5° |
| N19 | C29 | C28 | 112.0° | 107.1° |
| N19 | C29 | C34 | 113.1° | 109.9° |
| N19 | C29 | H29 | 105.5° | 109.9° |
| C26 | C25 | H251 | 108.3° | 109.5° |
| C26 | C25 | H252 | 107.5° | 109.5° |
| C25 | C26 | N27 | 107.1° | 109.2° |
| C25 | C26 | H261 | 110.3° | 109.5° |
| C25 | C26 | H262 | 110.8° | 109.5° |
| H251 | C25 | H252 | 112.3° | 109.7° |
| N27 | C26 | H261 | 110.3° | 109.5° |
| N27 | C26 | H262 | 110.8° | 109.5° |
| C26 | N27 | C28 | 128.0° | 125.5° |
| C26 | N27 | N39 | 120.9° | 128.0° |
| H261 | C26 | H262 | 107.7° | 109.5° |
| C28 | C29 | C34 | 110.6° | 109.9° |
| C28 | C29 | H29 | 108.3° | 110.0° |
| C29 | C28 | N27 | 122.5° | 123.9° |
| C29 | C28 | N41 | 128.2° | 128.1° |
| C34 | C29 | H29 | 107.0° | 110.0° |
| C29 | C34 | H341 | 109.5° | 109.5° |
| C29 | C34 | H342 | 109.5° | 109.5° |
| C29 | C34 | H343 | 109.4° | 109.5° |
| H341 | C34 | H342 | 109.4° | 109.5° |
| H341 | C34 | H343 | 109.5° | 109.4° |
| H342 | C34 | H343 | 109.5° | 109.4° |
| N27 | C28 | N41 | 109.3° | 108.1° |
| C28 | N27 | N39 | 111.1° | 106.4° |
| C28 | N41 | C40 | 103.6° | 110.1° |
| N27 | N39 | C40 | 100.7° | 106.6° |
| N39 | C40 | N41 | 115.3° | 108.8° |
| N39 | C40 | C41 | 123.4° | 125.5° |
| N41 | C40 | C41 | 121.2° | 125.7° |
| C40 | C41 | F27 | 104.7° | 109.4° |
| C40 | C41 | F28 | 113.0° | 109.5° |
| C40 | C41 | F29 | 110.2° | 109.4° |
| F27 | C41 | F28 | 110.5° | 109.5° |
| F27 | C41 | F29 | 111.4° | 109.5° |
| F28 | C41 | F29 | 107.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F9 | C6 | C5 | C1 | 179.5° | 179.7° |
| F9 | C6 | C1 | C2 | 179.8° | 180.0° |
| F9 | C6 | C1 | H1 | 0.2° | 0.0° |
| F9 | C6 | C5 | F8 | 0.4° | 0.0° |
| F9 | C6 | C5 | C4 | 179.8° | 180.0° |
| C5 | C6 | C1 | C2 | 0.7° | 0.3° |
| C5 | C6 | C1 | H1 | 179.3° | 179.7° |
| C6 | C5 | F8 | C4 | 179.8° | 179.9° |
| C6 | C5 | C4 | C3 | 0.5° | 0.0° |
| C6 | C5 | C4 | H4 | 179.5° | 180.0° |
| C6 | C1 | C2 | H1 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.1° |
| C6 | C1 | C2 | F10 | 179.2° | 180.0° |
| C1 | C6 | C5 | F8 | 179.1° | 179.8° |
| C1 | C6 | C5 | C4 | 0.7° | 0.3° |
| C1 | C2 | C3 | F10 | 179.6° | 179.9° |
| C1 | C2 | C3 | C4 | 0.2° | 0.2° |
| C1 | C2 | C3 | C11 | 179.7° | 180.0° |
| H1 | C1 | C2 | C3 | 179.6° | 179.9° |
| H1 | C1 | C2 | F10 | 0.8° | 0.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.2° |
| C2 | C3 | C4 | C11 | 179.9° | 179.8° |
| C2 | C3 | C4 | H4 | 179.7° | 179.8° |
| C2 | C3 | C11 | C12 | 111.7° | 85.0° |
| C2 | C3 | C11 | H111 | 8.3° | 155.0° |
| C2 | C3 | C11 | H112 | 128.2° | 34.9° |
| F10 | C2 | C3 | C4 | 179.4° | 179.7° |
| F10 | C2 | C3 | C11 | 0.7° | 0.1° |
| F8 | C5 | C4 | C3 | 179.3° | 180.0° |
| F8 | C5 | C4 | H4 | 0.7° | 0.1° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C11 | 179.6° | 180.0° |
| C4 | C3 | C11 | C12 | 68.2° | 94.8° |
| C4 | C3 | C11 | H111 | 171.8° | 25.2° |
| C4 | C3 | C11 | H112 | 51.9° | 145.3° |
| H4 | C4 | C3 | C11 | 0.4° | 0.0° |
| C3 | C11 | C12 | H111 | 120.0° | 120.0° |
| C3 | C11 | C12 | H112 | 120.1° | 119.9° |
| C3 | C11 | H111 | H112 | 120.0° | 120.0° |
| C3 | C11 | C12 | N20 | 58.6° | 65.0° |
| C3 | C11 | C12 | C15 | 176.8° | 174.9° |
| C3 | C11 | C12 | H12 | 60.8° | 55.0° |
| C12 | C11 | H111 | H112 | 120.0° | 120.0° |
| C11 | C12 | N20 | C15 | 126.2° | 120.0° |
| C11 | C12 | N20 | H12 | 117.5° | 120.0° |
| C11 | C12 | C15 | H12 | 117.1° | 120.0° |
| C11 | C12 | N20 | H201 | 10.3° | 64.0° |
| C11 | C12 | N20 | H202 | 109.7° | 60.0° |
| C11 | C12 | C15 | C16 | 63.5° | 175.0° |
| C11 | C12 | C15 | H151 | 176.5° | 65.0° |
| C11 | C12 | C15 | H152 | 55.4° | 55.0° |
| H111 | C11 | C12 | N20 | 61.4° | 55.0° |
| H111 | C11 | C12 | C15 | 63.2° | 65.0° |
| H111 | C11 | C12 | H12 | 179.2° | 175.0° |
| H112 | C11 | C12 | N20 | 178.6° | 175.1° |
| H112 | C11 | C12 | C15 | 56.7° | 55.0° |
| H112 | C11 | C12 | H12 | 59.2° | 64.9° |
| N20 | C12 | C15 | H12 | 119.2° | 120.0° |
| C12 | N20 | H201 | H202 | 120.0° | 123.9° |
| N20 | C12 | C15 | C16 | 172.9° | 65.0° |
| N20 | C12 | C15 | H151 | 52.9° | 55.0° |
| N20 | C12 | C15 | H152 | 68.3° | 175.0° |
| C15 | C12 | N20 | H201 | 136.6° | 176.0° |
| C15 | C12 | N20 | H202 | 16.5° | 60.0° |
| C12 | C15 | C16 | H151 | 120.0° | 119.9° |
| C12 | C15 | C16 | H152 | 118.9° | 120.1° |
| C12 | C15 | H151 | H152 | 118.9° | 120.0° |
| C12 | C15 | C16 | O22 | 13.7° | 0.1° |
| C12 | C15 | C16 | N19 | 163.5° | 180.0° |
| H12 | C12 | N20 | H201 | 107.2° | 56.1° |
| H12 | C12 | N20 | H202 | 132.8° | 180.0° |
| H12 | C12 | C15 | C16 | 53.6° | 55.0° |
| H12 | C12 | C15 | H151 | 66.4° | 175.0° |
| H12 | C12 | C15 | H152 | 172.5° | 65.0° |
| C16 | C15 | H151 | H152 | 118.9° | 120.0° |
| C15 | C16 | O22 | N19 | 177.1° | 180.0° |
| C15 | C16 | N19 | C25 | 23.2° | 5.5° |
| C15 | C16 | N19 | C29 | 155.4° | 174.2° |
| H151 | C15 | C16 | O22 | 106.3° | 120.0° |
| H151 | C15 | C16 | N19 | 76.5° | 60.0° |
| H152 | C15 | C16 | O22 | 132.5° | 120.0° |
| H152 | C15 | C16 | N19 | 44.6° | 60.0° |
| O22 | C16 | N19 | C25 | 159.7° | 174.5° |
| O22 | C16 | N19 | C29 | 21.7° | 5.8° |
| C16 | N19 | C25 | C29 | 178.6° | 179.7° |
| C16 | N19 | C25 | C26 | 128.4° | 116.6° |
| C16 | N19 | C25 | H251 | 8.4° | 123.5° |
| C16 | N19 | C25 | H252 | 113.2° | 3.3° |
| C16 | N19 | C29 | C28 | 150.9° | 136.9° |
| C16 | N19 | C29 | C34 | 83.3° | 17.5° |
| C16 | N19 | C29 | H29 | 33.3° | 103.7° |
| N19 | C25 | C26 | H251 | 120.0° | 119.8° |
| N19 | C25 | C26 | H252 | 118.5° | 119.9° |
| N19 | C25 | H251 | H252 | 118.6° | 120.1° |
| N19 | C25 | C26 | N27 | 44.3° | 45.5° |
| N19 | C25 | C26 | H261 | 75.7° | 165.4° |
| N19 | C25 | C26 | H262 | 165.2° | 74.4° |
| C25 | N19 | C29 | C28 | 30.3° | 42.8° |
| C25 | N19 | C29 | C34 | 95.5° | 162.2° |
| C25 | N19 | C29 | H29 | 147.9° | 76.6° |
| C29 | N19 | C25 | C26 | 53.1° | 63.1° |
| C29 | N19 | C25 | H251 | 173.0° | 56.8° |
| C29 | N19 | C25 | H252 | 65.4° | 177.1° |
| N19 | C29 | C28 | C34 | 127.2° | 119.4° |
| N19 | C29 | C28 | H29 | 115.9° | 119.3° |
| N19 | C29 | C34 | H29 | 115.7° | 121.1° |
| N19 | C29 | C34 | H341 | 141.5° | 70.5° |
| N19 | C29 | C34 | H342 | 98.5° | 169.4° |
| N19 | C29 | C34 | H343 | 21.5° | 49.4° |
| N19 | C29 | C28 | N27 | 3.5° | 10.7° |
| N19 | C29 | C28 | N41 | 176.0° | 169.3° |
| C26 | C25 | H251 | H252 | 118.5° | 120.2° |
| C25 | C26 | N27 | H261 | 120.0° | 119.9° |
| C25 | C26 | N27 | H262 | 120.9° | 119.9° |
| C25 | C26 | H261 | H262 | 121.0° | 120.1° |
| C25 | C26 | N27 | C28 | 20.4° | 18.6° |
| C25 | C26 | N27 | N39 | 159.4° | 161.8° |
| H251 | C25 | C26 | N27 | 164.3° | 74.3° |
| H251 | C25 | C26 | H261 | 44.3° | 45.6° |
| H251 | C25 | C26 | H262 | 74.8° | 165.7° |
| H252 | C25 | C26 | N27 | 74.2° | 165.4° |
| H252 | C25 | C26 | H261 | 165.9° | 74.7° |
| H252 | C25 | C26 | H262 | 46.8° | 45.4° |
| N27 | C26 | H261 | H262 | 121.0° | 120.1° |
| C26 | N27 | C28 | C29 | 0.1° | 0.7° |
| C26 | N27 | C28 | N39 | 179.8° | 179.7° |
| C26 | N27 | C28 | N41 | 179.7° | 179.2° |
| C26 | N27 | N39 | C40 | 179.2° | 179.5° |
| H261 | C26 | N27 | C28 | 99.6° | 138.5° |
| H261 | C26 | N27 | N39 | 80.6° | 41.9° |
| H262 | C26 | N27 | C28 | 141.3° | 101.4° |
| H262 | C26 | N27 | N39 | 38.5° | 78.3° |
| C28 | C29 | C34 | H29 | 117.7° | 121.2° |
| C28 | C29 | C34 | H341 | 91.9° | 171.8° |
| C28 | C29 | C34 | H342 | 28.0° | 51.7° |
| C28 | C29 | C34 | H343 | 148.1° | 68.2° |
| C29 | C28 | N27 | N41 | 179.6° | 180.0° |
| C29 | C28 | N27 | N39 | 179.9° | 179.6° |
| C29 | C28 | N41 | C40 | 179.4° | 179.4° |
| C29 | C34 | H341 | H342 | 120.0° | 120.1° |
| C29 | C34 | H341 | H343 | 120.0° | 120.0° |
| C29 | C34 | H342 | H343 | 120.0° | 120.0° |
| C34 | C29 | C28 | N27 | 123.7° | 130.1° |
| C34 | C29 | C28 | N41 | 56.8° | 49.8° |
| H29 | C29 | C34 | H341 | 25.8° | 50.6° |
| H29 | C29 | C34 | H342 | 145.8° | 69.5° |
| H29 | C29 | C34 | H343 | 94.2° | 170.5° |
| H29 | C29 | C28 | N27 | 119.4° | 108.6° |
| H29 | C29 | C28 | N41 | 60.1° | 71.4° |
| H341 | C34 | H342 | H343 | 120.0° | 120.0° |
| C28 | N27 | N39 | C40 | 1.0° | 0.2° |
| N27 | C28 | N41 | C40 | 0.2° | 0.6° |
| N41 | C28 | N27 | N39 | 0.5° | 0.5° |
| C28 | N41 | C40 | N39 | 0.9° | 0.5° |
| C28 | N41 | C40 | C41 | 179.2° | 179.8° |
| N27 | N39 | C40 | N41 | 1.2° | 0.2° |
| N27 | N39 | C40 | C41 | 179.4° | 179.9° |
| N39 | C40 | N41 | C41 | 178.3° | 179.7° |
| N39 | C40 | C41 | F27 | 21.0° | 15.0° |
| N39 | C40 | C41 | F28 | 99.3° | 135.0° |
| N39 | C40 | C41 | F29 | 140.9° | 105.0° |
| N41 | C40 | C41 | F27 | 157.2° | 164.6° |
| N41 | C40 | C41 | F28 | 82.5° | 44.7° |
| N41 | C40 | C41 | F29 | 37.3° | 75.3° |
| C40 | C41 | F27 | F28 | 122.0° | 120.0° |
| C40 | C41 | F27 | F29 | 119.1° | 120.0° |
| C40 | C41 | F28 | F29 | 121.6° | 120.0° |
| F27 | C41 | F28 | F29 | 121.5° | 120.1° |
