715
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.43Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.38Å | 1.45Å | Aromatic |
| C2 | F10 | sing | 1.35Å | 1.34Å | |
| C3 | C4 | doub | 1.38Å | 1.45Å | Aromatic |
| C3 | C11 | sing | 1.51Å | 1.49Å | |
| C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | F9 | sing | 1.35Å | 1.31Å | |
| C6 | F46 | sing | 1.35Å | 1.28Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C12 | C15 | sing | 1.53Å | 1.51Å | |
| C12 | N20 | sing | 1.47Å | 1.46Å | |
| C12 | H12 | sing | 1.09Å | 1.12Å | |
| C15 | C16 | sing | 1.51Å | 1.58Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C16 | N19 | sing | 1.35Å | 1.44Å | |
| C16 | O22 | doub | 1.21Å | 1.23Å | |
| N19 | C25 | sing | 1.47Å | 1.47Å | |
| N19 | C29 | sing | 1.47Å | 1.57Å | |
| N20 | H201 | sing | 1.01Å | 1.02Å | |
| N20 | H202 | sing | 1.01Å | 1.02Å | |
| C25 | C26 | sing | 1.53Å | 1.52Å | |
| C25 | H251 | sing | 1.09Å | 1.11Å | |
| C25 | H252 | sing | 1.09Å | 1.11Å | |
| C26 | N27 | sing | 1.46Å | 1.49Å | |
| C26 | H261 | sing | 1.09Å | 1.12Å | |
| C26 | H262 | sing | 1.09Å | 1.11Å | |
| N27 | C28 | sing | 1.36Å | 1.36Å | Aromatic |
| N27 | C39 | sing | 1.35Å | 1.35Å | Aromatic |
| C28 | C29 | sing | 1.51Å | 1.55Å | |
| C28 | N41 | doub | 1.30Å | 1.33Å | Aromatic |
| C29 | H291 | sing | 1.09Å | 1.11Å | |
| C29 | H292 | sing | 1.09Å | 1.11Å | |
| C39 | N40 | doub | 1.31Å | 1.34Å | Aromatic |
| C39 | C42 | sing | 1.51Å | 1.53Å | |
| N40 | N41 | sing | 1.29Å | 1.26Å | Aromatic |
| C42 | F43 | sing | 1.40Å | 1.31Å | |
| C42 | F44 | sing | 1.40Å | 1.33Å | |
| C42 | F45 | sing | 1.40Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 117.0° | 120.0° |
| C2 | C1 | H1 | 121.9° | 120.0° |
| C1 | C2 | C3 | 122.3° | 120.0° |
| C1 | C2 | F10 | 118.0° | 120.0° |
| C6 | C1 | H1 | 121.1° | 120.0° |
| C1 | C6 | C5 | 122.0° | 120.0° |
| C1 | C6 | F46 | 117.9° | 120.0° |
| C3 | C2 | F10 | 119.7° | 120.0° |
| C2 | C3 | C4 | 118.7° | 120.0° |
| C2 | C3 | C11 | 118.6° | 119.9° |
| C4 | C3 | C11 | 122.6° | 120.1° |
| C3 | C4 | C5 | 118.7° | 120.0° |
| C3 | C4 | H4 | 121.6° | 120.0° |
| C3 | C11 | C12 | 112.4° | 109.4° |
| C3 | C11 | H111 | 111.1° | 109.4° |
| C3 | C11 | H112 | 111.1° | 109.5° |
| C5 | C4 | H4 | 119.7° | 120.0° |
| C4 | C5 | C6 | 121.2° | 120.0° |
| C4 | C5 | F9 | 118.5° | 120.0° |
| C6 | C5 | F9 | 120.2° | 120.0° |
| C5 | C6 | F46 | 120.0° | 120.0° |
| C12 | C11 | H111 | 111.1° | 109.4° |
| C12 | C11 | H112 | 111.1° | 109.5° |
| C11 | C12 | C15 | 107.5° | 109.5° |
| C11 | C12 | N20 | 110.0° | 109.4° |
| C11 | C12 | H12 | 110.3° | 109.5° |
| H111 | C11 | H112 | 99.2° | 109.5° |
| C15 | C12 | N20 | 109.3° | 109.5° |
| C15 | C12 | H12 | 111.1° | 109.5° |
| C12 | C15 | C16 | 118.3° | 109.5° |
| C12 | C15 | H151 | 109.0° | 109.5° |
| C12 | C15 | H152 | 109.0° | 109.5° |
| N20 | C12 | H12 | 108.7° | 109.5° |
| C12 | N20 | H201 | 112.0° | 106.7° |
| C12 | N20 | H202 | 110.0° | 106.7° |
| C16 | C15 | H151 | 109.0° | 109.5° |
| C16 | C15 | H152 | 109.0° | 109.4° |
| C15 | C16 | N19 | 117.7° | 120.0° |
| C15 | C16 | O22 | 118.1° | 120.0° |
| H151 | C15 | H152 | 101.1° | 109.4° |
| N19 | C16 | O22 | 124.2° | 120.0° |
| C16 | N19 | C25 | 107.7° | 120.9° |
| C16 | N19 | C29 | 110.2° | 121.0° |
| C25 | N19 | C29 | 117.9° | 118.1° |
| N19 | C25 | C26 | 116.8° | 109.2° |
| N19 | C25 | H251 | 109.6° | 109.5° |
| N19 | C25 | H252 | 109.6° | 109.5° |
| N19 | C29 | C28 | 115.7° | 107.2° |
| N19 | C29 | H291 | 109.9° | 110.1° |
| N19 | C29 | H292 | 110.0° | 109.6° |
| H201 | N20 | H202 | 112.0° | 106.7° |
| C26 | C25 | H251 | 109.6° | 109.5° |
| C26 | C25 | H252 | 109.5° | 109.5° |
| C25 | C26 | N27 | 112.1° | 109.2° |
| C25 | C26 | H261 | 111.3° | 109.5° |
| C25 | C26 | H262 | 111.3° | 109.5° |
| H251 | C25 | H252 | 100.6° | 109.6° |
| N27 | C26 | H261 | 111.2° | 109.5° |
| N27 | C26 | H262 | 111.2° | 109.5° |
| C26 | N27 | C28 | 125.5° | 125.3° |
| C26 | N27 | C39 | 131.9° | 128.6° |
| H261 | C26 | H262 | 99.1° | 109.6° |
| C28 | N27 | C39 | 102.6° | 106.1° |
| N27 | C28 | C29 | 116.2° | 123.7° |
| N27 | C28 | N41 | 110.6° | 107.6° |
| N27 | C39 | N40 | 109.6° | 107.2° |
| N27 | C39 | C42 | 126.7° | 126.4° |
| C29 | C28 | N41 | 133.2° | 128.7° |
| C28 | C29 | H291 | 109.9° | 110.0° |
| C28 | C29 | H292 | 109.9° | 110.0° |
| C28 | N41 | N40 | 108.1° | 109.4° |
| H291 | C29 | H292 | 100.3° | 110.0° |
| N40 | C39 | C42 | 123.7° | 126.4° |
| C39 | N40 | N41 | 109.2° | 109.7° |
| C39 | C42 | F43 | 108.0° | 109.6° |
| C39 | C42 | F44 | 107.9° | 109.5° |
| C39 | C42 | F45 | 108.2° | 109.5° |
| F43 | C42 | F44 | 110.6° | 109.4° |
| F43 | C42 | F45 | 110.7° | 109.4° |
| F44 | C42 | F45 | 111.3° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | F10 | 179.7° | 179.5° |
| C1 | C2 | C3 | C4 | 0.3° | 0.5° |
| C1 | C2 | C3 | C11 | 179.4° | 179.8° |
| C2 | C1 | C6 | C5 | 0.2° | 0.3° |
| C2 | C1 | C6 | F46 | 179.8° | 179.7° |
| C6 | C1 | C2 | C3 | 0.1° | 0.5° |
| C6 | C1 | C2 | F10 | 179.7° | 180.0° |
| C1 | C6 | C5 | C4 | 0.3° | 0.0° |
| C1 | C6 | C5 | F46 | 180.0° | 180.0° |
| C1 | C6 | C5 | F9 | 179.5° | 180.0° |
| H1 | C1 | C2 | C3 | 179.9° | 179.7° |
| H1 | C1 | C2 | F10 | 0.3° | 0.2° |
| H1 | C1 | C6 | C5 | 179.8° | 180.0° |
| H1 | C1 | C6 | F46 | 0.2° | 0.0° |
| C2 | C3 | C4 | C11 | 179.1° | 179.7° |
| C2 | C3 | C4 | C5 | 0.2° | 0.2° |
| C2 | C3 | C4 | H4 | 179.8° | 179.7° |
| C2 | C3 | C11 | C12 | 111.8° | 90.3° |
| C2 | C3 | C11 | H111 | 122.9° | 149.7° |
| C2 | C3 | C11 | H112 | 13.5° | 29.7° |
| F10 | C2 | C3 | C4 | 179.5° | 180.0° |
| F10 | C2 | C3 | C11 | 0.3° | 0.3° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | F9 | 179.7° | 180.0° |
| C4 | C3 | C11 | C12 | 67.3° | 90.0° |
| C4 | C3 | C11 | H111 | 57.9° | 29.9° |
| C4 | C3 | C11 | H112 | 167.4° | 150.0° |
| C11 | C3 | C4 | C5 | 179.3° | 179.9° |
| C11 | C3 | C4 | H4 | 0.7° | 0.0° |
| C3 | C11 | C12 | H111 | 125.3° | 119.9° |
| C3 | C11 | C12 | H112 | 125.3° | 120.1° |
| C3 | C11 | H111 | H112 | 117.0° | 120.1° |
| C3 | C11 | C12 | C15 | 175.7° | 180.0° |
| C3 | C11 | C12 | N20 | 56.8° | 60.1° |
| C3 | C11 | C12 | H12 | 63.0° | 59.9° |
| C4 | C5 | C6 | F9 | 179.8° | 180.0° |
| C4 | C5 | C6 | F46 | 179.7° | 180.0° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| H4 | C4 | C5 | F9 | 0.3° | 0.0° |
| F9 | C5 | C6 | F46 | 0.5° | 0.0° |
| C12 | C11 | H111 | H112 | 117.0° | 120.0° |
| C11 | C12 | C15 | N20 | 119.3° | 119.9° |
| C11 | C12 | C15 | H12 | 120.8° | 120.0° |
| C11 | C12 | N20 | H12 | 120.9° | 120.0° |
| C11 | C12 | C15 | C16 | 73.5° | 180.0° |
| C11 | C12 | C15 | H151 | 51.7° | 59.9° |
| C11 | C12 | C15 | H152 | 161.2° | 60.1° |
| C11 | C12 | N20 | H201 | 54.7° | 60.0° |
| C11 | C12 | N20 | H202 | 180.0° | 173.8° |
| H111 | C11 | C12 | C15 | 59.0° | 60.1° |
| H111 | C11 | C12 | N20 | 177.9° | 180.0° |
| H111 | C11 | C12 | H12 | 62.2° | 60.0° |
| H112 | C11 | C12 | C15 | 50.4° | 59.9° |
| H112 | C11 | C12 | N20 | 68.4° | 60.0° |
| H112 | C11 | C12 | H12 | 171.7° | 180.0° |
| C15 | C12 | N20 | H12 | 121.3° | 120.1° |
| C12 | C15 | C16 | H151 | 125.3° | 120.1° |
| C12 | C15 | C16 | H152 | 125.3° | 120.0° |
| C12 | C15 | H151 | H152 | 114.7° | 120.0° |
| C12 | C15 | C16 | N19 | 177.3° | 179.9° |
| C12 | C15 | C16 | O22 | 0.6° | 0.0° |
| C15 | C12 | N20 | H201 | 63.1° | 59.9° |
| C15 | C12 | N20 | H202 | 62.2° | 53.8° |
| N20 | C12 | C15 | C16 | 167.1° | 60.1° |
| N20 | C12 | C15 | H151 | 67.6° | 60.0° |
| N20 | C12 | C15 | H152 | 41.9° | 180.0° |
| C12 | N20 | H201 | H202 | 124.1° | 113.8° |
| H12 | C12 | C15 | C16 | 47.3° | 60.0° |
| H12 | C12 | C15 | H151 | 172.5° | 180.0° |
| H12 | C12 | C15 | H152 | 78.0° | 60.0° |
| H12 | C12 | N20 | H201 | 175.6° | 180.0° |
| H12 | C12 | N20 | H202 | 59.1° | 66.2° |
| C16 | C15 | H151 | H152 | 114.8° | 119.9° |
| C15 | C16 | N19 | O22 | 177.8° | 180.0° |
| C15 | C16 | N19 | C25 | 40.0° | 180.0° |
| C15 | C16 | N19 | C29 | 169.8° | 0.3° |
| H151 | C15 | C16 | N19 | 52.0° | 60.0° |
| H151 | C15 | C16 | O22 | 125.9° | 120.1° |
| H152 | C15 | C16 | N19 | 57.4° | 60.0° |
| H152 | C15 | C16 | O22 | 124.6° | 120.0° |
| C16 | N19 | C25 | C29 | 125.3° | 179.6° |
| C16 | N19 | C25 | C26 | 109.2° | 116.4° |
| C16 | N19 | C25 | H251 | 125.6° | 123.7° |
| C16 | N19 | C25 | H252 | 16.1° | 3.5° |
| C16 | N19 | C29 | C28 | 141.5° | 136.8° |
| C16 | N19 | C29 | H291 | 16.2° | 17.2° |
| C16 | N19 | C29 | H292 | 93.2° | 103.9° |
| O22 | C16 | N19 | C25 | 142.1° | 0.1° |
| O22 | C16 | N19 | C29 | 12.4° | 179.7° |
| N19 | C25 | C26 | H251 | 125.2° | 119.9° |
| N19 | C25 | C26 | H252 | 125.2° | 119.9° |
| N19 | C25 | H251 | H252 | 115.4° | 120.1° |
| N19 | C25 | C26 | N27 | 40.3° | 45.6° |
| N19 | C25 | C26 | H261 | 165.6° | 165.5° |
| N19 | C25 | C26 | H262 | 85.0° | 74.3° |
| C25 | N19 | C29 | C28 | 17.4° | 42.8° |
| C25 | N19 | C29 | H291 | 107.9° | 162.4° |
| C25 | N19 | C29 | H292 | 142.7° | 76.4° |
| C29 | N19 | C25 | C26 | 16.2° | 63.3° |
| C29 | N19 | C25 | H251 | 109.1° | 56.7° |
| C29 | N19 | C25 | H252 | 141.4° | 176.8° |
| N19 | C29 | C28 | N27 | 26.2° | 10.5° |
| N19 | C29 | C28 | H291 | 125.2° | 119.7° |
| N19 | C29 | C28 | H292 | 125.3° | 119.0° |
| N19 | C29 | C28 | N41 | 154.5° | 169.5° |
| N19 | C29 | H291 | H292 | 115.8° | 120.9° |
| C26 | C25 | H251 | H252 | 115.3° | 120.1° |
| C25 | C26 | N27 | H261 | 125.3° | 119.9° |
| C25 | C26 | N27 | H262 | 125.3° | 119.9° |
| C25 | C26 | H261 | H262 | 117.1° | 120.2° |
| C25 | C26 | N27 | C28 | 33.4° | 18.5° |
| C25 | C26 | N27 | C39 | 147.1° | 161.6° |
| H251 | C25 | C26 | N27 | 85.0° | 74.3° |
| H251 | C25 | C26 | H261 | 40.3° | 45.6° |
| H251 | C25 | C26 | H262 | 149.8° | 165.8° |
| H252 | C25 | C26 | N27 | 165.5° | 165.5° |
| H252 | C25 | C26 | H261 | 69.2° | 74.6° |
| H252 | C25 | C26 | H262 | 40.3° | 45.6° |
| N27 | C26 | H261 | H262 | 117.1° | 120.1° |
| C26 | N27 | C28 | C39 | 179.6° | 179.9° |
| C26 | N27 | C28 | C29 | 0.3° | 0.5° |
| C26 | N27 | C28 | N41 | 179.7° | 179.5° |
| C26 | N27 | C39 | N40 | 179.6° | 179.6° |
| C26 | N27 | C39 | C42 | 0.4° | 0.3° |
| H261 | C26 | N27 | C28 | 158.7° | 138.4° |
| H261 | C26 | N27 | C39 | 21.8° | 41.8° |
| H262 | C26 | N27 | C28 | 91.9° | 101.5° |
| H262 | C26 | N27 | C39 | 87.6° | 78.4° |
| N27 | C28 | C29 | N41 | 179.3° | 180.0° |
| N27 | C28 | C29 | H291 | 99.0° | 130.2° |
| N27 | C28 | C29 | H292 | 151.5° | 108.5° |
| C28 | N27 | C39 | N40 | 0.0° | 0.3° |
| C28 | N27 | C39 | C42 | 179.2° | 179.7° |
| N27 | C28 | N41 | N40 | 0.1° | 0.3° |
| C39 | N27 | C28 | C29 | 179.4° | 179.6° |
| C39 | N27 | C28 | N41 | 0.1° | 0.4° |
| N27 | C39 | N40 | C42 | 179.3° | 180.0° |
| N27 | C39 | N40 | N41 | 0.0° | 0.1° |
| N27 | C39 | C42 | F43 | 178.6° | 179.9° |
| N27 | C39 | C42 | F44 | 61.8° | 60.1° |
| N27 | C39 | C42 | F45 | 58.8° | 59.9° |
| C28 | C29 | H291 | H292 | 115.7° | 121.3° |
| C29 | C28 | N41 | N40 | 179.2° | 179.7° |
| N41 | C28 | C29 | H291 | 80.3° | 49.8° |
| N41 | C28 | C29 | H292 | 29.2° | 71.5° |
| C28 | N41 | N40 | C39 | 0.1° | 0.1° |
| N40 | C39 | C42 | F43 | 0.5° | 0.1° |
| N40 | C39 | C42 | F44 | 119.1° | 120.0° |
| N40 | C39 | C42 | F45 | 120.4° | 120.0° |
| C42 | C39 | N40 | N41 | 179.3° | 179.9° |
| C39 | C42 | F43 | F44 | 117.8° | 120.1° |
| C39 | C42 | F43 | F45 | 118.3° | 120.0° |
| C39 | C42 | F44 | F45 | 118.6° | 120.0° |
| F43 | C42 | F44 | F45 | 123.6° | 119.9° |
