872
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.39Å | 1.44Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.43Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.08Å | |
| C2 | F10 | sing | 1.34Å | 1.33Å | |
| C2 | C3 | doub | 1.39Å | 1.46Å | Aromatic |
| C3 | C11 | sing | 1.51Å | 1.48Å | |
| C3 | C4 | sing | 1.39Å | 1.42Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.08Å | |
| C5 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | F9 | sing | 1.34Å | 1.30Å | |
| C6 | F41 | sing | 1.34Å | 1.30Å | |
| C11 | C12 | sing | 1.54Å | 1.59Å | |
| C11 | H111 | sing | 1.10Å | 1.10Å | |
| C11 | H112 | sing | 1.10Å | 1.10Å | |
| C12 | C15 | sing | 1.53Å | 1.52Å | |
| C12 | N20 | sing | 1.47Å | 1.24Å | |
| C12 | H12 | sing | 1.10Å | 1.10Å | |
| C15 | C16 | sing | 1.51Å | 1.58Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | N19 | sing | 1.40Å | 1.42Å | |
| C16 | O22 | doub | 1.23Å | 1.24Å | |
| N19 | C25 | sing | 1.47Å | 1.52Å | |
| N19 | C30 | sing | 1.47Å | 1.52Å | |
| N20 | H201 | sing | 0.99Å | 1.00Å | |
| N20 | H202 | sing | 0.99Å | 1.00Å | |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.10Å | 1.10Å | |
| C26 | C27 | sing | 1.53Å | 1.54Å | |
| C26 | H261 | sing | 1.10Å | 1.10Å | |
| C26 | H262 | sing | 1.10Å | 1.10Å | |
| C27 | N28 | sing | 1.46Å | 1.46Å | |
| C27 | H271 | sing | 1.10Å | 1.10Å | |
| C27 | H272 | sing | 1.10Å | 1.10Å | |
| N28 | C29 | sing | 1.38Å | 1.31Å | |
| N28 | HN28 | sing | 1.02Å | 1.00Å | |
| C29 | C30 | sing | 1.53Å | 1.57Å | |
| C29 | O39 | doub | 1.23Å | 1.22Å | |
| C30 | C37 | sing | 1.53Å | 1.57Å | |
| C30 | H30 | sing | 1.10Å | 1.10Å | |
| C37 | C42 | sing | 1.50Å | 1.52Å | |
| C37 | H371 | sing | 1.09Å | 1.10Å | |
| C37 | H372 | sing | 1.09Å | 1.10Å | |
| C42 | F47 | sing | 1.35Å | 1.32Å | |
| C42 | F45 | sing | 1.35Å | 1.31Å | |
| C42 | F46 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 116.7° | 120.0° |
| C2 | C1 | H1 | 121.6° | 120.0° |
| C1 | C2 | F10 | 118.3° | 119.6° |
| C1 | C2 | C3 | 121.8° | 119.4° |
| C6 | C1 | H1 | 121.6° | 120.0° |
| C1 | C6 | C5 | 121.3° | 120.0° |
| C1 | C6 | F41 | 119.5° | 120.0° |
| F10 | C2 | C3 | 119.9° | 121.1° |
| C2 | C3 | C11 | 122.3° | 119.5° |
| C2 | C3 | C4 | 118.5° | 121.3° |
| C11 | C3 | C4 | 119.1° | 119.2° |
| C3 | C11 | C12 | 115.6° | 114.6° |
| C3 | C11 | H111 | 107.5° | 109.8° |
| C3 | C11 | H112 | 106.1° | 106.9° |
| C3 | C4 | C5 | 119.8° | 119.4° |
| C3 | C4 | H4 | 120.1° | 121.2° |
| C5 | C4 | H4 | 120.1° | 119.4° |
| C4 | C5 | C6 | 121.9° | 120.0° |
| C4 | C5 | F9 | 118.1° | 120.0° |
| C6 | C5 | F9 | 120.0° | 120.0° |
| C5 | C6 | F41 | 119.3° | 120.0° |
| C12 | C11 | H111 | 107.5° | 109.9° |
| C12 | C11 | H112 | 106.0° | 109.8° |
| C11 | C12 | C15 | 104.0° | 113.4° |
| C11 | C12 | N20 | 104.3° | 108.4° |
| C11 | C12 | H12 | 115.8° | 109.9° |
| H111 | C11 | H112 | 114.4° | 105.4° |
| C15 | C12 | N20 | 108.5° | 107.2° |
| C15 | C12 | H12 | 112.0° | 110.0° |
| C12 | C15 | C16 | 115.9° | 111.7° |
| C12 | C15 | H151 | 107.4° | 111.2° |
| C12 | C15 | H152 | 105.9° | 112.4° |
| N20 | C12 | H12 | 111.7° | 107.6° |
| C12 | N20 | H201 | 109.5° | 117.7° |
| C12 | N20 | H202 | 109.5° | 117.6° |
| C16 | C15 | H151 | 107.4° | 104.9° |
| C16 | C15 | H152 | 105.9° | 108.0° |
| C15 | C16 | N19 | 118.5° | 116.6° |
| C15 | C16 | O22 | 119.0° | 118.7° |
| H151 | C15 | H152 | 114.7° | 108.2° |
| N19 | C16 | O22 | 122.5° | 124.7° |
| C16 | N19 | C25 | 120.3° | 123.1° |
| C16 | N19 | C30 | 113.7° | 120.9° |
| C25 | N19 | C30 | 126.0° | 115.1° |
| N19 | C25 | C26 | 111.1° | 111.3° |
| N19 | C25 | H251 | 108.9° | 109.9° |
| N19 | C25 | H252 | 108.6° | 108.8° |
| N19 | C30 | C29 | 113.7° | 107.2° |
| N19 | C30 | C37 | 136.5° | 114.4° |
| N19 | C30 | H30 | 60.6° | 108.5° |
| H201 | N20 | H202 | 109.4° | 123.2° |
| C26 | C25 | H251 | 108.9° | 108.9° |
| C26 | C25 | H252 | 108.6° | 111.2° |
| C25 | C26 | C27 | 111.3° | 113.0° |
| C25 | C26 | H261 | 108.9° | 109.9° |
| C25 | C26 | H262 | 108.5° | 108.1° |
| H251 | C25 | H252 | 110.8° | 106.7° |
| C27 | C26 | H261 | 108.8° | 109.7° |
| C27 | C26 | H262 | 108.5° | 108.7° |
| C26 | C27 | N28 | 114.9° | 113.5° |
| C26 | C27 | H271 | 107.7° | 111.3° |
| C26 | C27 | H272 | 106.5° | 109.2° |
| H261 | C26 | H262 | 110.9° | 107.3° |
| N28 | C27 | H271 | 107.7° | 108.7° |
| N28 | C27 | H272 | 106.5° | 106.2° |
| C27 | N28 | C29 | 151.8° | 127.0° |
| C27 | N28 | HN28 | 104.0° | 116.5° |
| H271 | C27 | H272 | 113.8° | 107.7° |
| C29 | N28 | HN28 | 104.1° | 116.3° |
| N28 | C29 | C30 | 104.3° | 116.3° |
| N28 | C29 | O39 | 135.0° | 121.8° |
| C30 | C29 | O39 | 120.7° | 121.9° |
| C29 | C30 | C37 | 109.8° | 113.6° |
| C29 | C30 | H30 | 174.1° | 107.8° |
| C37 | C30 | H30 | 75.9° | 105.1° |
| C30 | C37 | C42 | 117.3° | 111.2° |
| C30 | C37 | H371 | 107.0° | 107.6° |
| C30 | C37 | H372 | 105.1° | 107.6° |
| C42 | C37 | H371 | 106.9° | 110.8° |
| C42 | C37 | H372 | 105.1° | 110.9° |
| C37 | C42 | F47 | 111.9° | 112.0° |
| C37 | C42 | F45 | 107.7° | 112.0° |
| C37 | C42 | F46 | 111.6° | 109.4° |
| H371 | C37 | H372 | 115.8° | 108.7° |
| F47 | C42 | F45 | 109.3° | 108.1° |
| F47 | C42 | F46 | 108.5° | 107.6° |
| F45 | C42 | F46 | 107.8° | 107.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | F10 | C3 | 179.6° | 180.0° |
| C1 | C2 | C3 | C11 | 179.4° | 180.0° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.0° |
| C2 | C1 | C6 | F41 | 180.0° | 180.0° |
| C6 | C1 | C2 | F10 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | F41 | 179.8° | 180.0° |
| C1 | C6 | C5 | F9 | 180.0° | 180.0° |
| H1 | C1 | C2 | F10 | 0.1° | 0.0° |
| H1 | C1 | C2 | C3 | 179.6° | 180.0° |
| H1 | C1 | C6 | C5 | 179.8° | 180.0° |
| H1 | C1 | C6 | F41 | 0.1° | 0.0° |
| F10 | C2 | C3 | C11 | 0.2° | 0.0° |
| F10 | C2 | C3 | C4 | 179.9° | 180.0° |
| C2 | C3 | C11 | C4 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C2 | C3 | C4 | H4 | 179.6° | 180.0° |
| C2 | C3 | C11 | C12 | 106.7° | 120.0° |
| C2 | C3 | C11 | H111 | 133.3° | 4.2° |
| C2 | C3 | C11 | H112 | 10.5° | 118.1° |
| C11 | C3 | C4 | C5 | 179.5° | 180.0° |
| C11 | C3 | C4 | H4 | 0.5° | 0.0° |
| C3 | C11 | C12 | H111 | 120.0° | 124.2° |
| C3 | C11 | C12 | H112 | 117.2° | 120.3° |
| C3 | C11 | H111 | H112 | 117.5° | 114.8° |
| C3 | C11 | C12 | C15 | 169.3° | 63.7° |
| C3 | C11 | C12 | N20 | 55.6° | 177.4° |
| C3 | C11 | C12 | H12 | 67.5° | 60.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | F9 | 179.8° | 180.0° |
| C4 | C3 | C11 | C12 | 73.2° | 60.0° |
| C4 | C3 | C11 | H111 | 46.8° | 175.8° |
| C4 | C3 | C11 | H112 | 169.6° | 62.0° |
| C4 | C5 | C6 | F9 | 179.9° | 179.9° |
| C4 | C5 | C6 | F41 | 179.9° | 180.0° |
| H4 | C4 | C5 | C6 | 179.8° | 180.0° |
| H4 | C4 | C5 | F9 | 0.1° | 0.0° |
| F9 | C5 | C6 | F41 | 0.2° | 0.1° |
| C12 | C11 | H111 | H112 | 117.4° | 118.2° |
| C11 | C12 | C15 | N20 | 110.6° | 119.6° |
| C11 | C12 | C15 | H12 | 125.7° | 123.6° |
| C11 | C12 | N20 | H12 | 125.7° | 118.9° |
| C11 | C12 | C15 | C16 | 70.8° | 176.4° |
| C11 | C12 | C15 | H151 | 49.2° | 59.5° |
| C11 | C12 | C15 | H152 | 172.1° | 62.1° |
| C11 | C12 | N20 | H201 | 128.2° | 132.7° |
| C11 | C12 | N20 | H202 | 111.9° | 60.8° |
| H111 | C11 | C12 | C15 | 70.7° | 60.5° |
| H111 | C11 | C12 | N20 | 175.6° | 58.4° |
| H111 | C11 | C12 | H12 | 52.5° | 175.8° |
| H112 | C11 | C12 | C15 | 52.0° | 176.0° |
| H112 | C11 | C12 | N20 | 61.6° | 57.1° |
| H112 | C11 | C12 | H12 | 175.3° | 60.4° |
| C15 | C12 | N20 | H12 | 123.9° | 118.3° |
| C12 | C15 | C16 | H151 | 120.0° | 120.6° |
| C12 | C15 | C16 | H152 | 117.1° | 124.1° |
| C12 | C15 | H151 | H152 | 117.4° | 124.0° |
| C12 | C15 | C16 | N19 | 178.3° | 150.6° |
| C12 | C15 | C16 | O22 | 1.4° | 29.5° |
| C15 | C12 | N20 | H201 | 17.8° | 104.5° |
| C15 | C12 | N20 | H202 | 137.8° | 62.0° |
| N20 | C12 | C15 | C16 | 178.6° | 56.8° |
| N20 | C12 | C15 | H151 | 61.4° | 60.1° |
| N20 | C12 | C15 | H152 | 61.5° | 178.3° |
| C12 | N20 | H201 | H202 | 120.0° | 165.7° |
| H12 | C12 | C15 | C16 | 54.9° | 60.0° |
| H12 | C12 | C15 | H151 | 174.9° | 176.9° |
| H12 | C12 | C15 | H152 | 62.2° | 61.5° |
| H12 | C12 | N20 | H201 | 106.1° | 13.8° |
| H12 | C12 | N20 | H202 | 13.8° | 179.6° |
| C16 | C15 | H151 | H152 | 117.4° | 115.1° |
| C15 | C16 | N19 | O22 | 179.7° | 179.9° |
| C15 | C16 | N19 | C25 | 36.1° | 29.8° |
| C15 | C16 | N19 | C30 | 144.7° | 161.2° |
| H151 | C15 | C16 | N19 | 58.3° | 30.0° |
| H151 | C15 | C16 | O22 | 121.4° | 150.1° |
| H152 | C15 | C16 | N19 | 64.7° | 85.3° |
| H152 | C15 | C16 | O22 | 115.6° | 94.6° |
| C16 | N19 | C25 | C30 | 179.1° | 169.5° |
| C16 | N19 | C25 | C26 | 86.4° | 93.4° |
| C16 | N19 | C25 | H251 | 153.6° | 27.3° |
| C16 | N19 | C25 | H252 | 32.9° | 143.8° |
| C16 | N19 | C30 | C29 | 115.9° | 76.6° |
| C16 | N19 | C30 | C37 | 64.7° | 50.3° |
| C16 | N19 | C30 | H30 | 62.3° | 167.3° |
| O22 | C16 | N19 | C25 | 144.3° | 150.1° |
| O22 | C16 | N19 | C30 | 35.0° | 18.9° |
| N19 | C25 | C26 | H251 | 120.0° | 121.3° |
| N19 | C25 | C26 | H252 | 119.3° | 121.5° |
| N19 | C25 | H251 | H252 | 119.3° | 117.8° |
| N19 | C25 | C26 | C27 | 57.2° | 61.5° |
| N19 | C25 | C26 | H261 | 62.8° | 61.4° |
| N19 | C25 | C26 | H262 | 176.4° | 178.2° |
| C25 | N19 | C30 | C29 | 63.3° | 93.2° |
| C25 | N19 | C30 | C37 | 116.1° | 139.9° |
| C25 | N19 | C30 | H30 | 118.5° | 22.9° |
| C30 | N19 | C25 | C26 | 92.8° | 76.2° |
| C30 | N19 | C25 | H251 | 27.2° | 163.1° |
| C30 | N19 | C25 | H252 | 147.9° | 46.7° |
| N19 | C30 | C29 | N28 | 0.0° | 62.2° |
| N19 | C30 | C29 | C37 | 179.6° | 127.4° |
| N19 | C30 | C29 | H30 | 15.5° | 116.6° |
| N19 | C30 | C29 | O39 | 179.7° | 119.2° |
| N19 | C30 | C37 | H30 | 2.1° | 118.9° |
| N19 | C30 | C37 | C42 | 64.6° | 58.0° |
| N19 | C30 | C37 | H371 | 175.4° | 63.5° |
| N19 | C30 | C37 | H372 | 51.7° | 179.5° |
| C26 | C25 | H251 | H252 | 119.3° | 120.1° |
| C25 | C26 | C27 | H261 | 120.0° | 123.0° |
| C25 | C26 | C27 | H262 | 119.2° | 120.0° |
| C25 | C26 | H261 | H262 | 119.3° | 117.3° |
| C25 | C26 | C27 | N28 | 36.2° | 73.5° |
| C25 | C26 | C27 | H271 | 156.2° | 49.4° |
| C25 | C26 | C27 | H272 | 81.4° | 168.2° |
| H251 | C25 | C26 | C27 | 62.8° | 177.3° |
| H251 | C25 | C26 | H261 | 177.2° | 59.9° |
| H251 | C25 | C26 | H262 | 56.4° | 56.9° |
| H252 | C25 | C26 | C27 | 176.5° | 60.0° |
| H252 | C25 | C26 | H261 | 56.5° | 177.1° |
| H252 | C25 | C26 | H262 | 64.3° | 60.3° |
| C27 | C26 | H261 | H262 | 119.2° | 117.9° |
| C26 | C27 | N28 | H271 | 120.0° | 124.3° |
| C26 | C27 | N28 | H272 | 117.6° | 120.0° |
| C26 | C27 | H271 | H272 | 117.8° | 119.7° |
| C26 | C27 | N28 | C29 | 78.5° | 67.3° |
| C26 | C27 | N28 | HN28 | 101.5° | 118.4° |
| H261 | C26 | C27 | N28 | 83.8° | 49.5° |
| H261 | C26 | C27 | H271 | 36.2° | 172.4° |
| H261 | C26 | C27 | H272 | 158.6° | 68.8° |
| H262 | C26 | C27 | N28 | 155.4° | 166.5° |
| H262 | C26 | C27 | H271 | 84.6° | 70.6° |
| H262 | C26 | C27 | H272 | 37.9° | 48.2° |
| N28 | C27 | H271 | H272 | 117.8° | 114.7° |
| C27 | N28 | C29 | HN28 | 180.0° | 174.3° |
| C27 | N28 | C29 | C30 | 74.0° | 5.9° |
| C27 | N28 | C29 | O39 | 105.6° | 172.7° |
| H271 | C27 | N28 | C29 | 161.5° | 57.1° |
| H271 | C27 | N28 | HN28 | 18.5° | 117.3° |
| H272 | C27 | N28 | C29 | 39.0° | 172.7° |
| H272 | C27 | N28 | HN28 | 141.0° | 1.6° |
| N28 | C29 | C30 | O39 | 179.7° | 178.6° |
| N28 | C29 | C30 | C37 | 179.6° | 170.4° |
| N28 | C29 | C30 | H30 | 15.4° | 54.4° |
| HN28 | N28 | C29 | C30 | 106.0° | 179.8° |
| HN28 | N28 | C29 | O39 | 74.4° | 1.6° |
| C29 | C30 | C37 | H30 | 178.4° | 117.5° |
| C29 | C30 | C37 | C42 | 116.0° | 178.5° |
| C29 | C30 | C37 | H371 | 4.0° | 60.0° |
| C29 | C30 | C37 | H372 | 127.7° | 56.9° |
| O39 | C29 | C30 | C37 | 0.1° | 8.2° |
| O39 | C29 | C30 | H30 | 164.9° | 124.2° |
| C30 | C37 | C42 | H371 | 120.0° | 119.6° |
| C30 | C37 | C42 | H372 | 116.3° | 119.6° |
| C30 | C37 | H371 | H372 | 116.8° | 116.2° |
| C30 | C37 | C42 | F47 | 69.6° | 62.1° |
| C30 | C37 | C42 | F45 | 170.2° | 59.6° |
| C30 | C37 | C42 | F46 | 52.2° | 178.8° |
| H30 | C30 | C37 | C42 | 62.5° | 60.9° |
| H30 | C30 | C37 | H371 | 177.5° | 177.6° |
| H30 | C30 | C37 | H372 | 53.9° | 60.6° |
| C42 | C37 | H371 | H372 | 116.8° | 122.1° |
| C37 | C42 | F47 | F45 | 119.2° | 123.9° |
| C37 | C42 | F47 | F46 | 123.5° | 120.2° |
| C37 | C42 | F45 | F46 | 120.5° | 120.2° |
| H371 | C37 | C42 | F47 | 170.3° | 178.3° |
| H371 | C37 | C42 | F45 | 50.2° | 60.0° |
| H371 | C37 | C42 | F46 | 67.9° | 59.2° |
| H372 | C37 | C42 | F47 | 46.7° | 57.6° |
| H372 | C37 | C42 | F45 | 73.4° | 179.2° |
| H372 | C37 | C42 | F46 | 168.5° | 61.6° |
| F47 | C42 | F45 | F46 | 117.8° | 115.9° |
