FRQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.41Å | 1.37Å | Aromatic |
| C3 | N10 | sing | 1.39Å | 1.35Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.36Å | Aromatic |
| C4 | C13 | sing | 1.47Å | 1.44Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | F53 | sing | 1.35Å | 1.31Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| N10 | C11 | sing | 1.34Å | 1.32Å | Aromatic |
| N10 | C16 | sing | 1.47Å | 1.43Å | |
| C11 | N12 | sing | 1.34Å | 1.28Å | Aromatic |
| C11 | O15 | doub | 1.22Å | 1.20Å | |
| N12 | C13 | sing | 1.35Å | 1.30Å | Aromatic |
| N12 | H12 | sing | 0.97Å | 1.02Å | |
| C13 | O14 | doub | 1.22Å | 1.22Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C17 | C20 | sing | 1.53Å | 1.51Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.12Å | |
| C20 | C23 | sing | 1.53Å | 1.52Å | |
| C20 | H201 | sing | 1.09Å | 1.12Å | |
| C20 | H202 | sing | 1.09Å | 1.11Å | |
| C23 | N26 | sing | 1.47Å | 1.45Å | |
| C23 | H231 | sing | 1.09Å | 1.12Å | |
| C23 | H232 | sing | 1.09Å | 1.11Å | |
| N26 | C29 | sing | 1.47Å | 1.47Å | |
| N26 | C33 | sing | 1.46Å | 1.46Å | |
| C29 | C30 | sing | 1.53Å | 1.50Å | |
| C29 | H291 | sing | 1.09Å | 1.12Å | |
| C29 | H292 | sing | 1.09Å | 1.11Å | |
| C30 | C31 | sing | 1.51Å | 1.34Å | |
| C30 | H301 | sing | 1.09Å | 1.11Å | |
| C30 | H302 | sing | 1.09Å | 1.12Å | |
| C31 | C32 | doub | 1.32Å | 1.50Å | |
| C31 | C40 | sing | 1.48Å | 1.46Å | |
| C32 | C33 | sing | 1.50Å | 1.52Å | |
| C32 | H32 | sing | 1.08Å | 1.10Å | |
| C33 | H331 | sing | 1.09Å | 1.11Å | |
| C33 | H332 | sing | 1.09Å | 1.12Å | |
| C40 | C42 | doub | 1.40Å | 1.39Å | Aromatic |
| C40 | C46 | sing | 1.40Å | 1.38Å | Aromatic |
| C42 | C43 | sing | 1.38Å | 1.38Å | Aromatic |
| C42 | H42 | sing | 1.08Å | 1.10Å | |
| C43 | C44 | doub | 1.38Å | 1.38Å | Aromatic |
| C43 | H43 | sing | 1.08Å | 1.10Å | |
| C44 | C45 | sing | 1.38Å | 1.39Å | Aromatic |
| C44 | H44 | sing | 1.08Å | 1.10Å | |
| C45 | C46 | doub | 1.38Å | 1.39Å | Aromatic |
| C45 | H45 | sing | 1.08Å | 1.10Å | |
| C46 | H46 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.6° | 120.7° |
| C2 | C1 | H1 | 120.2° | 119.6° |
| C1 | C2 | C3 | 119.9° | 119.8° |
| C1 | C2 | H2 | 119.9° | 120.1° |
| C6 | C1 | H1 | 120.2° | 119.6° |
| C1 | C6 | C5 | 119.2° | 120.3° |
| C1 | C6 | H6 | 121.0° | 119.8° |
| C3 | C2 | H2 | 120.3° | 120.1° |
| C2 | C3 | C4 | 119.6° | 119.7° |
| C2 | C3 | N10 | 123.6° | 121.5° |
| C4 | C3 | N10 | 116.8° | 118.8° |
| C3 | C4 | C5 | 119.8° | 120.0° |
| C3 | C4 | C13 | 119.8° | 118.2° |
| C3 | N10 | C11 | 121.9° | 120.6° |
| C3 | N10 | C16 | 121.4° | 119.7° |
| C5 | C4 | C13 | 120.4° | 121.8° |
| C4 | C5 | C6 | 121.8° | 119.5° |
| C4 | C5 | F53 | 118.6° | 120.3° |
| C4 | C13 | N12 | 115.7° | 118.3° |
| C4 | C13 | O14 | 125.0° | 120.8° |
| C6 | C5 | F53 | 119.5° | 120.2° |
| C5 | C6 | H6 | 119.8° | 119.8° |
| C11 | N10 | C16 | 116.5° | 119.7° |
| N10 | C11 | N12 | 120.4° | 122.8° |
| N10 | C11 | O15 | 121.7° | 118.6° |
| N10 | C16 | C17 | 110.8° | 109.5° |
| N10 | C16 | H161 | 111.7° | 109.4° |
| N10 | C16 | H162 | 111.7° | 109.5° |
| N12 | C11 | O15 | 117.9° | 118.6° |
| C11 | N12 | C13 | 125.0° | 121.2° |
| C11 | N12 | H12 | 116.6° | 119.4° |
| C13 | N12 | H12 | 118.4° | 119.4° |
| N12 | C13 | O14 | 119.4° | 120.9° |
| C17 | C16 | H161 | 111.7° | 109.5° |
| C17 | C16 | H162 | 111.7° | 109.5° |
| C16 | C17 | C20 | 115.4° | 109.5° |
| C16 | C17 | H171 | 110.0° | 109.4° |
| C16 | C17 | H172 | 110.1° | 109.5° |
| H161 | C16 | H162 | 98.7° | 109.5° |
| C20 | C17 | H171 | 110.1° | 109.5° |
| C20 | C17 | H172 | 110.0° | 109.5° |
| C17 | C20 | C23 | 108.0° | 109.5° |
| C17 | C20 | H201 | 112.8° | 109.5° |
| C17 | C20 | H202 | 112.7° | 109.5° |
| H171 | C17 | H172 | 100.2° | 109.4° |
| C23 | C20 | H201 | 112.7° | 109.4° |
| C23 | C20 | H202 | 112.8° | 109.4° |
| C20 | C23 | N26 | 112.3° | 109.5° |
| C20 | C23 | H231 | 111.2° | 109.5° |
| C20 | C23 | H232 | 111.2° | 109.5° |
| H201 | C20 | H202 | 97.7° | 109.5° |
| N26 | C23 | H231 | 111.2° | 109.4° |
| N26 | C23 | H232 | 111.2° | 109.5° |
| C23 | N26 | C29 | 119.5° | 106.7° |
| C23 | N26 | C33 | 119.2° | 106.7° |
| H231 | C23 | H232 | 99.1° | 109.4° |
| C29 | N26 | C33 | 117.2° | 106.6° |
| N26 | C29 | C30 | 110.9° | 108.7° |
| N26 | C29 | H291 | 111.7° | 109.6° |
| N26 | C29 | H292 | 111.7° | 109.6° |
| N26 | C33 | C32 | 109.4° | 110.6° |
| N26 | C33 | H331 | 112.2° | 109.2° |
| N26 | C33 | H332 | 112.3° | 109.2° |
| C30 | C29 | H291 | 111.7° | 109.6° |
| C30 | C29 | H292 | 111.7° | 109.6° |
| C29 | C30 | C31 | 126.2° | 109.3° |
| C29 | C30 | H301 | 106.3° | 109.5° |
| C29 | C30 | H302 | 106.3° | 109.5° |
| H291 | C29 | H292 | 98.7° | 109.6° |
| C31 | C30 | H301 | 106.4° | 109.5° |
| C31 | C30 | H302 | 106.3° | 109.6° |
| C30 | C31 | C32 | 119.1° | 121.7° |
| C30 | C31 | C40 | 118.2° | 119.1° |
| H301 | C30 | H302 | 103.2° | 109.5° |
| C32 | C31 | C40 | 122.4° | 119.2° |
| C31 | C32 | C33 | 110.6° | 122.8° |
| C31 | C32 | H32 | 124.1° | 118.6° |
| C31 | C40 | C42 | 119.2° | 120.2° |
| C31 | C40 | C46 | 121.1° | 120.1° |
| C33 | C32 | H32 | 125.3° | 118.6° |
| C32 | C33 | H331 | 112.2° | 109.3° |
| C32 | C33 | H332 | 112.2° | 109.2° |
| H331 | C33 | H332 | 98.2° | 109.2° |
| C42 | C40 | C46 | 119.7° | 119.6° |
| C40 | C42 | C43 | 120.2° | 119.9° |
| C40 | C42 | H42 | 120.1° | 120.0° |
| C40 | C46 | C45 | 120.1° | 119.9° |
| C40 | C46 | H46 | 119.9° | 120.1° |
| C43 | C42 | H42 | 119.6° | 120.1° |
| C42 | C43 | C44 | 120.1° | 120.2° |
| C42 | C43 | H43 | 120.0° | 119.9° |
| C44 | C43 | H43 | 119.9° | 119.9° |
| C43 | C44 | C45 | 119.9° | 120.3° |
| C43 | C44 | H44 | 119.7° | 119.9° |
| C45 | C44 | H44 | 120.4° | 119.8° |
| C44 | C45 | C46 | 119.8° | 120.1° |
| C44 | C45 | H45 | 120.3° | 119.9° |
| C46 | C45 | H45 | 119.9° | 120.0° |
| C45 | C46 | H46 | 120.0° | 120.0° |
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 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 2.2° | 0.2° |
| C1 | C2 | C3 | N10 | 175.0° | 180.0° |
| C2 | C1 | C6 | C5 | 1.0° | 0.0° |
| C2 | C1 | C6 | H6 | 179.0° | 180.0° |
| C6 | C1 | C2 | C3 | 1.1° | 0.0° |
| C6 | C1 | C2 | H2 | 178.9° | 180.0° |
| C1 | C6 | C5 | C4 | 2.1° | 0.3° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | F53 | 176.0° | 180.0° |
| H1 | C1 | C2 | C3 | 178.9° | 179.9° |
| H1 | C1 | C2 | H2 | 1.1° | 0.1° |
| H1 | C1 | C6 | C5 | 179.0° | 180.0° |
| H1 | C1 | C6 | H6 | 1.0° | 0.1° |
| C2 | C3 | C4 | N10 | 177.4° | 179.9° |
| C2 | C3 | C4 | C5 | 1.1° | 0.4° |
| C2 | C3 | C4 | C13 | 178.8° | 179.8° |
| C2 | C3 | N10 | C11 | 176.6° | 180.0° |
| C2 | C3 | N10 | C16 | 9.5° | 0.0° |
| H2 | C2 | C3 | C4 | 177.8° | 179.8° |
| H2 | C2 | C3 | N10 | 4.9° | 0.0° |
| C3 | C4 | C5 | C13 | 180.0° | 179.4° |
| C3 | C4 | C5 | C6 | 1.0° | 0.5° |
| C3 | C4 | C5 | F53 | 177.1° | 179.9° |
| C4 | C3 | N10 | C11 | 6.1° | 0.1° |
| C4 | C3 | N10 | C16 | 167.9° | 179.9° |
| C3 | C4 | C13 | N12 | 1.8° | 0.4° |
| C3 | C4 | C13 | O14 | 177.3° | 179.9° |
| N10 | C3 | C4 | C5 | 176.3° | 179.7° |
| N10 | C3 | C4 | C13 | 3.7° | 0.3° |
| C3 | N10 | C11 | C16 | 174.2° | 179.9° |
| C3 | N10 | C11 | N12 | 2.7° | 0.1° |
| C3 | N10 | C11 | O15 | 179.6° | 180.0° |
| C3 | N10 | C16 | C17 | 90.0° | 90.0° |
| C3 | N10 | C16 | H161 | 35.3° | 30.0° |
| C3 | N10 | C16 | H162 | 144.8° | 150.0° |
| C4 | C5 | C6 | F53 | 178.1° | 179.7° |
| C4 | C5 | C6 | H6 | 177.9° | 179.8° |
| C5 | C4 | C13 | N12 | 178.1° | 179.8° |
| C5 | C4 | C13 | O14 | 2.7° | 0.5° |
| C13 | C4 | C5 | C6 | 179.0° | 179.9° |
| C13 | C4 | C5 | F53 | 2.9° | 0.5° |
| C4 | C13 | N12 | C11 | 5.8° | 0.3° |
| C4 | C13 | N12 | O14 | 179.2° | 179.7° |
| C4 | C13 | N12 | H12 | 174.2° | 179.9° |
| F53 | C5 | C6 | H6 | 4.0° | 0.1° |
| N10 | C11 | N12 | O15 | 177.8° | 180.0° |
| N10 | C11 | N12 | C13 | 3.7° | 0.0° |
| N10 | C11 | N12 | H12 | 176.2° | 179.9° |
| C11 | N10 | C16 | C17 | 95.8° | 90.0° |
| C11 | N10 | C16 | H161 | 139.0° | 150.0° |
| C11 | N10 | C16 | H162 | 29.5° | 30.0° |
| C16 | N10 | C11 | N12 | 171.5° | 180.0° |
| C16 | N10 | C11 | O15 | 6.2° | 0.0° |
| N10 | C16 | C17 | H161 | 125.3° | 120.0° |
| N10 | C16 | C17 | H162 | 125.3° | 120.0° |
| N10 | C16 | H161 | H162 | 117.6° | 120.0° |
| N10 | C16 | C17 | C20 | 79.4° | 180.0° |
| N10 | C16 | C17 | H171 | 45.8° | 60.0° |
| N10 | C16 | C17 | H172 | 155.3° | 59.9° |
| C11 | N12 | C13 | H12 | 180.0° | 179.9° |
| C11 | N12 | C13 | O14 | 173.4° | 180.0° |
| O15 | C11 | N12 | C13 | 174.1° | 179.9° |
| O15 | C11 | N12 | H12 | 6.0° | 0.1° |
| H12 | N12 | C13 | O14 | 6.6° | 0.1° |
| C17 | C16 | H161 | H162 | 117.6° | 120.0° |
| C16 | C17 | C20 | H171 | 125.3° | 120.0° |
| C16 | C17 | C20 | H172 | 125.3° | 120.1° |
| C16 | C17 | H171 | H172 | 115.9° | 119.9° |
| C16 | C17 | C20 | C23 | 158.9° | 180.0° |
| C16 | C17 | C20 | H201 | 33.7° | 60.0° |
| C16 | C17 | C20 | H202 | 75.8° | 60.0° |
| H161 | C16 | C17 | C20 | 155.3° | 60.0° |
| H161 | C16 | C17 | H171 | 79.4° | 180.0° |
| H161 | C16 | C17 | H172 | 30.0° | 60.1° |
| H162 | C16 | C17 | C20 | 45.8° | 60.0° |
| H162 | C16 | C17 | H171 | 171.1° | 60.0° |
| H162 | C16 | C17 | H172 | 79.5° | 179.9° |
| C20 | C17 | H171 | H172 | 115.9° | 120.0° |
| C17 | C20 | C23 | H201 | 125.3° | 120.0° |
| C17 | C20 | C23 | H202 | 125.3° | 120.0° |
| C17 | C20 | H201 | H202 | 118.7° | 120.0° |
| C17 | C20 | C23 | N26 | 177.3° | 180.0° |
| C17 | C20 | C23 | H231 | 52.0° | 60.0° |
| C17 | C20 | C23 | H232 | 57.4° | 60.0° |
| H171 | C17 | C20 | C23 | 75.8° | 60.0° |
| H171 | C17 | C20 | H201 | 159.0° | 180.0° |
| H171 | C17 | C20 | H202 | 49.5° | 60.0° |
| H172 | C17 | C20 | C23 | 33.7° | 59.9° |
| H172 | C17 | C20 | H201 | 91.6° | 60.1° |
| H172 | C17 | C20 | H202 | 159.0° | 179.9° |
| C23 | C20 | H201 | H202 | 118.7° | 119.9° |
| C20 | C23 | N26 | H231 | 125.3° | 120.0° |
| C20 | C23 | N26 | H232 | 125.3° | 120.1° |
| C20 | C23 | H231 | H232 | 117.0° | 120.0° |
| C20 | C23 | N26 | C29 | 16.1° | 180.0° |
| C20 | C23 | N26 | C33 | 140.5° | 66.3° |
| H201 | C20 | C23 | N26 | 57.4° | 60.0° |
| H201 | C20 | C23 | H231 | 177.3° | 180.0° |
| H201 | C20 | C23 | H232 | 67.9° | 60.1° |
| H202 | C20 | C23 | N26 | 52.1° | 60.0° |
| H202 | C20 | C23 | H231 | 73.2° | 60.0° |
| H202 | C20 | C23 | H232 | 177.3° | 180.0° |
| N26 | C23 | H231 | H232 | 117.1° | 120.0° |
| C23 | N26 | C29 | C33 | 157.0° | 113.7° |
| C23 | N26 | C29 | C30 | 173.5° | 173.6° |
| C23 | N26 | C29 | H291 | 48.2° | 66.6° |
| C23 | N26 | C29 | H292 | 61.3° | 53.8° |
| C23 | N26 | C33 | C32 | 145.0° | 168.8° |
| C23 | N26 | C33 | H331 | 89.8° | 70.9° |
| C23 | N26 | C33 | H332 | 19.7° | 48.5° |
| H231 | C23 | N26 | C29 | 141.4° | 60.0° |
| H231 | C23 | N26 | C33 | 15.2° | 173.7° |
| H232 | C23 | N26 | C29 | 109.2° | 59.9° |
| H232 | C23 | N26 | C33 | 94.3° | 53.8° |
| N26 | C29 | C30 | H291 | 125.2° | 119.8° |
| N26 | C29 | C30 | H292 | 125.3° | 119.8° |
| N26 | C29 | H291 | H292 | 117.6° | 120.4° |
| N26 | C29 | C30 | C31 | 1.8° | 50.9° |
| N26 | C29 | C30 | H301 | 127.0° | 170.8° |
| N26 | C29 | C30 | H302 | 123.5° | 69.1° |
| C29 | N26 | C33 | C32 | 57.9° | 55.1° |
| C29 | N26 | C33 | H331 | 67.3° | 175.4° |
| C29 | N26 | C33 | H332 | 176.8° | 65.2° |
| C33 | N26 | C29 | C30 | 29.5° | 72.7° |
| C33 | N26 | C29 | H291 | 154.7° | 47.1° |
| C33 | N26 | C29 | H292 | 95.8° | 167.5° |
| N26 | C33 | C32 | C31 | 53.7° | 20.2° |
| N26 | C33 | C32 | H331 | 125.3° | 120.3° |
| N26 | C33 | C32 | H332 | 125.3° | 120.3° |
| N26 | C33 | C32 | H32 | 126.3° | 159.7° |
| N26 | C33 | H331 | H332 | 118.2° | 119.4° |
| C30 | C29 | H291 | H292 | 117.6° | 120.4° |
| C29 | C30 | C31 | H301 | 125.3° | 119.9° |
| C29 | C30 | C31 | H302 | 125.2° | 119.9° |
| C29 | C30 | H301 | H302 | 111.7° | 120.0° |
| C29 | C30 | C31 | C32 | 2.1° | 15.2° |
| C29 | C30 | C31 | C40 | 175.8° | 164.8° |
| H291 | C29 | C30 | C31 | 123.5° | 68.9° |
| H291 | C29 | C30 | H301 | 1.8° | 51.0° |
| H291 | C29 | C30 | H302 | 111.3° | 171.1° |
| H292 | C29 | C30 | C31 | 127.0° | 170.7° |
| H292 | C29 | C30 | H301 | 107.7° | 69.3° |
| H292 | C29 | C30 | H302 | 1.8° | 50.7° |
| C31 | C30 | H301 | H302 | 111.7° | 120.2° |
| C30 | C31 | C32 | C40 | 173.4° | 180.0° |
| C30 | C31 | C32 | C33 | 26.0° | 0.1° |
| C30 | C31 | C32 | H32 | 154.0° | 179.9° |
| C30 | C31 | C40 | C42 | 33.9° | 59.7° |
| C30 | C31 | C40 | C46 | 144.7° | 120.1° |
| H301 | C30 | C31 | C32 | 127.4° | 135.1° |
| H301 | C30 | C31 | C40 | 59.0° | 44.9° |
| H302 | C30 | C31 | C32 | 123.2° | 104.7° |
| H302 | C30 | C31 | C40 | 50.5° | 75.3° |
| C31 | C32 | C33 | H32 | 180.0° | 180.0° |
| C31 | C32 | C33 | H331 | 71.6° | 140.5° |
| C31 | C32 | C33 | H332 | 178.9° | 100.1° |
| C32 | C31 | C40 | C42 | 152.7° | 120.3° |
| C32 | C31 | C40 | C46 | 28.8° | 59.9° |
| C40 | C31 | C32 | C33 | 147.4° | 179.9° |
| C40 | C31 | C32 | H32 | 32.6° | 0.1° |
| C31 | C40 | C42 | C46 | 178.6° | 179.8° |
| C31 | C40 | C42 | C43 | 175.5° | 179.7° |
| C31 | C40 | C42 | H42 | 4.5° | 0.2° |
| C31 | C40 | C46 | C45 | 178.0° | 180.0° |
| C31 | C40 | C46 | H46 | 2.0° | 0.1° |
| C32 | C33 | H331 | H332 | 118.2° | 119.4° |
| H32 | C32 | C33 | H331 | 108.4° | 39.4° |
| H32 | C32 | C33 | H332 | 1.1° | 80.0° |
| C40 | C42 | C43 | H42 | 180.0° | 179.4° |
| C40 | C42 | C43 | C44 | 2.7° | 0.6° |
| C40 | C42 | C43 | H43 | 177.3° | 179.7° |
| C42 | C40 | C46 | C45 | 0.5° | 0.2° |
| C42 | C40 | C46 | H46 | 179.5° | 179.7° |
| C46 | C40 | C42 | C43 | 3.1° | 0.5° |
| C46 | C40 | C42 | H42 | 176.9° | 180.0° |
| C40 | C46 | C45 | C44 | 2.4° | 0.1° |
| C40 | C46 | C45 | H46 | 180.0° | 179.9° |
| C40 | C46 | C45 | H45 | 177.5° | 179.9° |
| C42 | C43 | C44 | H43 | 180.0° | 179.7° |
| C42 | C43 | C44 | C45 | 0.2° | 0.4° |
| C42 | C43 | C44 | H44 | 179.8° | 179.7° |
| H42 | C42 | C43 | C44 | 177.3° | 180.0° |
| H42 | C42 | C43 | H43 | 2.7° | 0.3° |
| C43 | C44 | C45 | H44 | 180.0° | 179.9° |
| C43 | C44 | C45 | C46 | 2.8° | 0.0° |
| C43 | C44 | C45 | H45 | 177.2° | 179.9° |
| H43 | C43 | C44 | C45 | 179.7° | 180.0° |
| H43 | C43 | C44 | H44 | 0.2° | 0.1° |
| C44 | C45 | C46 | H45 | 180.0° | 179.9° |
| C44 | C45 | C46 | H46 | 177.6° | 180.0° |
| H44 | C44 | C45 | C46 | 177.2° | 179.9° |
| H44 | C44 | C45 | H45 | 2.8° | 0.1° |
| H45 | C45 | C46 | H46 | 2.4° | 0.1° |
