565
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.39Å | 1.47Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.46Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.08Å | |
| C2 | F10 | sing | 1.34Å | 1.33Å | |
| C2 | C3 | doub | 1.39Å | 1.49Å | Aromatic |
| C3 | C11 | sing | 1.51Å | 1.50Å | |
| C3 | C4 | sing | 1.39Å | 1.50Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.44Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.08Å | |
| C5 | C6 | sing | 1.39Å | 1.48Å | Aromatic |
| C5 | F9 | sing | 1.34Å | 1.31Å | |
| C6 | F44 | sing | 1.34Å | 1.25Å | |
| C11 | C12 | sing | 1.54Å | 1.59Å | |
| C11 | H111 | sing | 1.10Å | 1.10Å | |
| C11 | H112 | sing | 1.10Å | 1.10Å | |
| C12 | N20 | sing | 1.47Å | 1.50Å | |
| C12 | C15 | sing | 1.53Å | 1.39Å | |
| C12 | H12 | sing | 1.10Å | 1.10Å | |
| C15 | C16 | sing | 1.51Å | 1.60Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | N19 | sing | 1.40Å | 1.37Å | |
| C16 | O22 | doub | 1.23Å | 1.22Å | |
| N19 | C25 | sing | 1.47Å | 1.55Å | |
| N19 | C30 | sing | 1.47Å | 1.53Å | |
| N20 | H201 | sing | 0.99Å | 1.00Å | |
| N20 | H202 | sing | 0.99Å | 1.00Å | |
| C25 | C26 | sing | 1.53Å | 1.44Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.10Å | 1.10Å | |
| C26 | C27 | sing | 1.53Å | 1.51Å | |
| C26 | H261 | sing | 1.10Å | 1.10Å | |
| C26 | H262 | sing | 1.10Å | 1.10Å | |
| C27 | N28 | sing | 1.46Å | 1.54Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.10Å | 1.10Å | |
| N28 | C29 | sing | 1.38Å | 1.41Å | |
| N28 | HN28 | sing | 1.02Å | 1.00Å | |
| C29 | O42 | doub | 1.23Å | 1.18Å | |
| C29 | C30 | sing | 1.53Å | 1.63Å | |
| C30 | C37 | sing | 1.53Å | 1.52Å | |
| C30 | H30 | sing | 1.10Å | 1.10Å | |
| C37 | H371 | sing | 1.09Å | 1.10Å | |
| C37 | H372 | sing | 1.09Å | 1.10Å | |
| C37 | H373 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 117.2° | 120.0° |
| C2 | C1 | H1 | 121.4° | 120.0° |
| C1 | C2 | F10 | 118.7° | 119.6° |
| C1 | C2 | C3 | 121.5° | 119.4° |
| C6 | C1 | H1 | 121.4° | 120.0° |
| C1 | C6 | C5 | 122.4° | 120.0° |
| C1 | C6 | F44 | 119.1° | 120.0° |
| F10 | C2 | C3 | 119.8° | 121.0° |
| C2 | C3 | C11 | 118.4° | 119.6° |
| C2 | C3 | C4 | 119.5° | 121.2° |
| C11 | C3 | C4 | 122.1° | 119.2° |
| C3 | C11 | C12 | 108.1° | 114.7° |
| C3 | C11 | H111 | 109.9° | 109.8° |
| C3 | C11 | H112 | 110.2° | 106.9° |
| C3 | C4 | C5 | 118.6° | 119.3° |
| C3 | C4 | H4 | 120.7° | 121.2° |
| C5 | C4 | H4 | 120.7° | 119.5° |
| C4 | C5 | C6 | 120.8° | 120.0° |
| C4 | C5 | F9 | 118.7° | 120.0° |
| C6 | C5 | F9 | 120.5° | 120.0° |
| C5 | C6 | F44 | 118.5° | 120.0° |
| C12 | C11 | H111 | 109.9° | 109.9° |
| C12 | C11 | H112 | 110.2° | 109.8° |
| C11 | C12 | N20 | 110.4° | 108.4° |
| C11 | C12 | C15 | 99.2° | 113.5° |
| C11 | C12 | H12 | 116.9° | 110.0° |
| H111 | C11 | H112 | 108.5° | 105.3° |
| N20 | C12 | C15 | 113.6° | 107.2° |
| N20 | C12 | H12 | 103.3° | 107.6° |
| C12 | N20 | H201 | 109.5° | 117.6° |
| C12 | N20 | H202 | 109.5° | 117.6° |
| C15 | C12 | H12 | 113.8° | 110.0° |
| C12 | C15 | C16 | 119.5° | 111.7° |
| C12 | C15 | H151 | 106.3° | 111.2° |
| C12 | C15 | H152 | 103.9° | 112.3° |
| C16 | C15 | H151 | 106.3° | 105.0° |
| C16 | C15 | H152 | 104.0° | 108.0° |
| C15 | C16 | N19 | 118.6° | 116.6° |
| C15 | C16 | O22 | 117.9° | 118.7° |
| H151 | C15 | H152 | 117.7° | 108.3° |
| N19 | C16 | O22 | 123.5° | 124.6° |
| C16 | N19 | C25 | 125.9° | 123.1° |
| C16 | N19 | C30 | 110.1° | 121.0° |
| C25 | N19 | C30 | 124.0° | 115.1° |
| N19 | C25 | C26 | 100.2° | 111.3° |
| N19 | C25 | H251 | 112.7° | 109.9° |
| N19 | C25 | H252 | 114.6° | 108.7° |
| N19 | C30 | C29 | 108.5° | 107.2° |
| N19 | C30 | C37 | 119.5° | 114.5° |
| N19 | C30 | H30 | 100.7° | 108.5° |
| H201 | N20 | H202 | 109.4° | 123.3° |
| C26 | C25 | H251 | 112.7° | 108.9° |
| C26 | C25 | H252 | 114.6° | 111.2° |
| C25 | C26 | C27 | 119.1° | 113.0° |
| C25 | C26 | H261 | 106.4° | 109.9° |
| C25 | C26 | H262 | 104.2° | 108.1° |
| H251 | C25 | H252 | 102.5° | 106.7° |
| C27 | C26 | H261 | 106.4° | 109.8° |
| C27 | C26 | H262 | 104.1° | 108.7° |
| C26 | C27 | N28 | 112.8° | 113.5° |
| C26 | C27 | H271 | 108.4° | 111.3° |
| C26 | C27 | H272 | 107.6° | 109.3° |
| H261 | C26 | H262 | 117.4° | 107.2° |
| N28 | C27 | H271 | 108.4° | 108.7° |
| N28 | C27 | H272 | 107.6° | 106.2° |
| C27 | N28 | C29 | 134.5° | 127.0° |
| C27 | N28 | HN28 | 112.7° | 116.5° |
| H271 | C27 | H272 | 112.1° | 107.7° |
| C29 | N28 | HN28 | 112.8° | 116.4° |
| N28 | C29 | O42 | 114.0° | 121.8° |
| N28 | C29 | C30 | 120.9° | 116.3° |
| O42 | C29 | C30 | 125.0° | 121.9° |
| C29 | C30 | C37 | 99.7° | 113.5° |
| C29 | C30 | H30 | 120.2° | 107.7° |
| C37 | C30 | H30 | 109.4° | 105.1° |
| C30 | C37 | H371 | 109.5° | 110.6° |
| C30 | C37 | H372 | 109.4° | 110.6° |
| C30 | C37 | H373 | 109.4° | 110.6° |
| H371 | C37 | H372 | 109.5° | 108.4° |
| H371 | C37 | H373 | 109.5° | 108.4° |
| H372 | C37 | H373 | 109.5° | 108.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C1 | C2 | F10 | C3 | 179.9° | 180.0° |
| C1 | C2 | C3 | C11 | 179.4° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C2 | C1 | C6 | F44 | 179.9° | 179.9° |
| C6 | C1 | C2 | F10 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | F44 | 179.9° | 179.9° |
| C1 | C6 | C5 | F9 | 180.0° | 180.0° |
| H1 | C1 | C2 | F10 | 0.1° | 0.0° |
| H1 | C1 | C2 | C3 | 179.8° | 179.9° |
| H1 | C1 | C6 | C5 | 180.0° | 179.9° |
| H1 | C1 | C6 | F44 | 0.1° | 0.0° |
| F10 | C2 | C3 | C11 | 0.5° | 0.1° |
| F10 | C2 | C3 | C4 | 179.9° | 180.0° |
| C2 | C3 | C11 | C4 | 179.6° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C2 | C3 | C11 | C12 | 108.5° | 90.0° |
| C2 | C3 | C11 | H111 | 131.5° | 34.3° |
| C2 | C3 | C11 | H112 | 12.1° | 148.1° |
| 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 | 120.5° | 120.4° |
| C3 | C11 | H111 | H112 | 120.5° | 114.8° |
| C3 | C11 | C12 | N20 | 59.5° | 77.4° |
| C3 | C11 | C12 | C15 | 179.1° | 163.7° |
| C3 | C11 | C12 | H12 | 58.2° | 40.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | F9 | 180.0° | 180.0° |
| C4 | C3 | C11 | C12 | 71.1° | 90.0° |
| C4 | C3 | C11 | H111 | 48.9° | 145.8° |
| C4 | C3 | C11 | H112 | 168.4° | 32.0° |
| C4 | C5 | C6 | F9 | 179.9° | 180.0° |
| C4 | C5 | C6 | F44 | 180.0° | 179.9° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| H4 | C4 | C5 | F9 | 0.1° | 0.1° |
| F9 | C5 | C6 | F44 | 0.1° | 0.0° |
| C12 | C11 | H111 | H112 | 120.5° | 118.2° |
| C11 | C12 | N20 | C15 | 110.5° | 122.9° |
| C11 | C12 | N20 | H12 | 125.7° | 118.9° |
| C11 | C12 | C15 | H12 | 124.9° | 123.7° |
| C11 | C12 | C15 | C16 | 79.2° | 63.6° |
| C11 | C12 | C15 | H151 | 40.8° | 179.5° |
| C11 | C12 | C15 | H152 | 165.7° | 57.9° |
| C11 | C12 | N20 | H201 | 125.2° | 122.3° |
| C11 | C12 | N20 | H202 | 114.9° | 71.1° |
| H111 | C11 | C12 | N20 | 179.5° | 158.4° |
| H111 | C11 | C12 | C15 | 60.9° | 39.4° |
| H111 | C11 | C12 | H12 | 61.8° | 84.3° |
| H112 | C11 | C12 | N20 | 61.0° | 42.9° |
| H112 | C11 | C12 | C15 | 58.6° | 76.0° |
| H112 | C11 | C12 | H12 | 178.7° | 160.3° |
| N20 | C12 | C15 | H12 | 117.9° | 116.7° |
| N20 | C12 | C15 | C16 | 163.6° | 176.7° |
| N20 | C12 | C15 | H151 | 76.3° | 59.8° |
| N20 | C12 | C15 | H152 | 48.5° | 61.7° |
| C12 | N20 | H201 | H202 | 120.0° | 165.7° |
| C12 | C15 | C16 | H151 | 120.0° | 120.6° |
| C12 | C15 | C16 | H152 | 115.2° | 124.0° |
| C12 | C15 | H151 | H152 | 115.8° | 123.9° |
| C12 | C15 | C16 | N19 | 171.2° | 149.4° |
| C12 | C15 | C16 | O22 | 8.9° | 30.5° |
| C15 | C12 | N20 | H201 | 14.7° | 114.8° |
| C15 | C12 | N20 | H202 | 134.7° | 51.8° |
| H12 | C12 | C15 | C16 | 45.7° | 60.0° |
| H12 | C12 | C15 | H151 | 165.7° | 56.9° |
| H12 | C12 | C15 | H152 | 69.5° | 178.4° |
| H12 | C12 | N20 | H201 | 109.1° | 3.4° |
| H12 | C12 | N20 | H202 | 10.8° | 170.0° |
| C16 | C15 | H151 | H152 | 115.9° | 115.2° |
| C15 | C16 | N19 | O22 | 179.9° | 179.9° |
| C15 | C16 | N19 | C25 | 1.0° | 0.1° |
| C15 | C16 | N19 | C30 | 178.1° | 168.8° |
| H151 | C15 | C16 | N19 | 68.8° | 90.0° |
| H151 | C15 | C16 | O22 | 111.1° | 90.1° |
| H152 | C15 | C16 | N19 | 56.1° | 25.4° |
| H152 | C15 | C16 | O22 | 124.1° | 154.5° |
| C16 | N19 | C25 | C30 | 179.0° | 169.5° |
| C16 | N19 | C25 | C26 | 85.0° | 93.4° |
| C16 | N19 | C25 | H251 | 155.0° | 27.3° |
| C16 | N19 | C25 | H252 | 38.2° | 143.8° |
| C16 | N19 | C30 | C29 | 158.1° | 76.6° |
| C16 | N19 | C30 | C37 | 88.7° | 50.3° |
| C16 | N19 | C30 | H30 | 31.0° | 167.3° |
| O22 | C16 | N19 | C25 | 179.1° | 180.0° |
| O22 | C16 | N19 | C30 | 1.7° | 11.1° |
| N19 | C25 | C26 | H251 | 120.0° | 121.3° |
| N19 | C25 | C26 | H252 | 123.2° | 121.4° |
| N19 | C25 | H251 | H252 | 123.7° | 117.7° |
| N19 | C25 | C26 | C27 | 71.5° | 61.5° |
| N19 | C25 | C26 | H261 | 168.5° | 61.5° |
| N19 | C25 | C26 | H262 | 43.9° | 178.2° |
| C25 | N19 | C30 | C29 | 22.7° | 93.2° |
| C25 | N19 | C30 | C37 | 90.4° | 139.9° |
| C25 | N19 | C30 | H30 | 149.9° | 22.9° |
| C30 | N19 | C25 | C26 | 96.0° | 76.1° |
| C30 | N19 | C25 | H251 | 24.0° | 163.2° |
| C30 | N19 | C25 | H252 | 140.8° | 46.7° |
| N19 | C30 | C29 | N28 | 32.6° | 62.3° |
| N19 | C30 | C29 | O42 | 146.8° | 119.1° |
| N19 | C30 | C29 | C37 | 125.7° | 127.4° |
| N19 | C30 | C29 | H30 | 115.0° | 116.6° |
| N19 | C30 | C37 | H30 | 115.2° | 118.9° |
| N19 | C30 | C37 | H371 | 54.9° | 76.0° |
| N19 | C30 | C37 | H372 | 65.1° | 44.0° |
| N19 | C30 | C37 | H373 | 174.8° | 164.0° |
| C26 | C25 | H251 | H252 | 123.8° | 120.1° |
| C25 | C26 | C27 | H261 | 120.0° | 123.1° |
| C25 | C26 | C27 | H262 | 115.4° | 120.0° |
| C25 | C26 | H261 | H262 | 116.1° | 117.2° |
| C25 | C26 | C27 | N28 | 1.8° | 73.6° |
| C25 | C26 | C27 | H271 | 118.2° | 49.4° |
| C25 | C26 | C27 | H272 | 120.3° | 168.1° |
| H251 | C25 | C26 | C27 | 48.5° | 177.2° |
| H251 | C25 | C26 | H261 | 71.5° | 59.8° |
| H251 | C25 | C26 | H262 | 163.9° | 56.9° |
| H252 | C25 | C26 | C27 | 165.3° | 59.9° |
| H252 | C25 | C26 | H261 | 45.3° | 177.1° |
| H252 | C25 | C26 | H262 | 79.3° | 60.4° |
| C27 | C26 | H261 | H262 | 116.0° | 117.9° |
| C26 | C27 | N28 | H271 | 120.0° | 124.4° |
| C26 | C27 | N28 | H272 | 118.6° | 120.0° |
| C26 | C27 | H271 | H272 | 118.7° | 119.7° |
| C26 | C27 | N28 | C29 | 47.3° | 67.2° |
| C26 | C27 | N28 | HN28 | 132.7° | 118.3° |
| H261 | C26 | C27 | N28 | 118.2° | 49.5° |
| H261 | C26 | C27 | H271 | 121.8° | 172.4° |
| H261 | C26 | C27 | H272 | 0.4° | 68.8° |
| H262 | C26 | C27 | N28 | 117.2° | 166.5° |
| H262 | C26 | C27 | H271 | 2.8° | 70.6° |
| H262 | C26 | C27 | H272 | 124.3° | 48.2° |
| N28 | C27 | H271 | H272 | 118.6° | 114.6° |
| C27 | N28 | C29 | HN28 | 180.0° | 174.5° |
| C27 | N28 | C29 | O42 | 179.2° | 172.9° |
| C27 | N28 | C29 | C30 | 0.3° | 5.7° |
| H271 | C27 | N28 | C29 | 72.7° | 57.2° |
| H271 | C27 | N28 | HN28 | 107.3° | 117.3° |
| H272 | C27 | N28 | C29 | 165.9° | 172.8° |
| H272 | C27 | N28 | HN28 | 14.1° | 1.7° |
| N28 | C29 | O42 | C30 | 179.4° | 178.5° |
| N28 | C29 | C30 | C37 | 158.3° | 170.3° |
| N28 | C29 | C30 | H30 | 82.4° | 54.3° |
| HN28 | N28 | C29 | O42 | 0.8° | 1.6° |
| HN28 | N28 | C29 | C30 | 179.7° | 179.8° |
| O42 | C29 | C30 | C37 | 21.1° | 8.3° |
| O42 | C29 | C30 | H30 | 98.2° | 124.3° |
| C29 | C30 | C37 | H30 | 127.0° | 117.5° |
| C29 | C30 | C37 | H371 | 62.9° | 47.6° |
| C29 | C30 | C37 | H372 | 177.1° | 167.6° |
| C29 | C30 | C37 | H373 | 57.0° | 72.5° |
| C30 | C37 | H371 | H372 | 120.0° | 121.3° |
| C30 | C37 | H371 | H373 | 120.0° | 121.3° |
| C30 | C37 | H372 | H373 | 120.0° | 121.3° |
| H30 | C30 | C37 | H371 | 170.1° | 165.1° |
| H30 | C30 | C37 | H372 | 50.1° | 74.9° |
| H30 | C30 | C37 | H373 | 69.9° | 45.1° |
| H371 | C37 | H372 | H373 | 120.0° | 117.4° |
