FBR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | C8 | sing | 1.53Å | 1.51Å | |
| C1 | C16 | sing | 1.55Å | 1.54Å | |
| C1 | C17 | sing | 1.54Å | 1.54Å | |
| C2 | C3 | sing | 1.52Å | 1.54Å | |
| C2 | H21 | sing | 1.10Å | 1.10Å | |
| C2 | H22 | sing | 1.10Å | 1.10Å | |
| C3 | C4 | sing | 1.52Å | 1.51Å | |
| C3 | H31 | sing | 1.10Å | 1.10Å | |
| C3 | H32 | sing | 1.10Å | 1.10Å | |
| C4 | O5 | doub | 1.23Å | 1.21Å | |
| C4 | C6 | sing | 1.51Å | 1.48Å | |
| C6 | BR7 | sing | 1.87Å | 1.79Å | |
| C6 | C8 | doub | 1.35Å | 1.35Å | |
| C8 | C9 | sing | 1.47Å | 1.48Å | |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | H11 | sing | 1.09Å | 1.08Å | |
| C12 | O13 | sing | 1.36Å | 1.34Å | |
| C12 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| O13 | HO13 | sing | 0.97Å | 0.95Å | |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | sing | 1.50Å | 1.51Å | |
| C16 | H161 | sing | 1.10Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.52Å | 1.53Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | H181 | sing | 1.10Å | 1.10Å | |
| C18 | H182 | sing | 1.10Å | 1.10Å | |
| C19 | C20 | sing | 1.52Å | 1.54Å | |
| C19 | H191 | sing | 1.10Å | 1.10Å | |
| C19 | H192 | sing | 1.10Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C8 | 110.8° | 110.0° |
| C2 | C1 | C16 | 113.2° | 111.1° |
| C2 | C1 | C17 | 112.8° | 111.1° |
| C1 | C2 | C3 | 106.8° | 111.2° |
| C1 | C2 | H21 | 110.4° | 110.6° |
| C1 | C2 | H22 | 111.0° | 110.0° |
| C8 | C1 | C16 | 105.0° | 104.6° |
| C8 | C1 | C17 | 103.8° | 110.1° |
| C1 | C8 | C6 | 120.6° | 123.7° |
| C1 | C8 | C9 | 108.8° | 105.6° |
| C16 | C1 | C17 | 110.6° | 109.8° |
| C1 | C16 | C15 | 103.9° | 102.0° |
| C1 | C16 | H161 | 111.4° | 112.6° |
| C1 | C16 | H162 | 112.6° | 112.0° |
| C1 | C17 | C18 | 115.1° | 110.7° |
| C1 | C17 | H171 | 107.6° | 107.9° |
| C1 | C17 | H172 | 106.3° | 107.9° |
| C3 | C2 | H21 | 110.4° | 109.9° |
| C3 | C2 | H22 | 111.0° | 108.5° |
| C2 | C3 | C4 | 108.6° | 112.8° |
| C2 | C3 | H31 | 109.8° | 110.6° |
| C2 | C3 | H32 | 109.9° | 109.1° |
| H21 | C2 | H22 | 107.4° | 106.6° |
| C4 | C3 | H31 | 109.8° | 107.7° |
| C4 | C3 | H32 | 110.0° | 108.3° |
| C3 | C4 | O5 | 118.7° | 119.4° |
| C3 | C4 | C6 | 119.9° | 119.8° |
| H31 | C3 | H32 | 108.8° | 108.2° |
| O5 | C4 | C6 | 121.3° | 120.8° |
| C4 | C6 | BR7 | 111.1° | 115.3° |
| C4 | C6 | C8 | 120.3° | 118.6° |
| BR7 | C6 | C8 | 128.0° | 126.0° |
| C6 | C8 | C9 | 129.4° | 130.4° |
| C8 | C9 | C10 | 131.7° | 132.0° |
| C8 | C9 | C15 | 107.5° | 108.6° |
| C10 | C9 | C15 | 120.8° | 119.4° |
| C9 | C10 | C11 | 118.5° | 119.2° |
| C9 | C10 | H10 | 120.8° | 122.3° |
| C9 | C15 | C14 | 120.8° | 121.8° |
| C9 | C15 | C16 | 112.5° | 112.1° |
| C11 | C10 | H10 | 120.7° | 118.4° |
| C10 | C11 | C12 | 120.8° | 120.7° |
| C10 | C11 | H11 | 119.6° | 119.8° |
| C12 | C11 | H11 | 119.6° | 119.5° |
| C11 | C12 | O13 | 120.9° | 119.8° |
| C11 | C12 | C14 | 120.1° | 120.2° |
| O13 | C12 | C14 | 119.0° | 119.9° |
| C12 | O13 | HO13 | 109.5° | 110.3° |
| C12 | C14 | C15 | 118.9° | 118.5° |
| C12 | C14 | H14 | 120.5° | 120.3° |
| C15 | C14 | H14 | 120.5° | 121.2° |
| C14 | C15 | C16 | 126.7° | 126.0° |
| C15 | C16 | H161 | 111.4° | 109.1° |
| C15 | C16 | H162 | 112.6° | 111.7° |
| H161 | C16 | H162 | 105.3° | 109.2° |
| C18 | C17 | H171 | 107.6° | 111.0° |
| C18 | C17 | H172 | 106.4° | 111.0° |
| C17 | C18 | C19 | 113.3° | 110.5° |
| C17 | C18 | H181 | 108.2° | 110.0° |
| C17 | C18 | H182 | 107.4° | 110.0° |
| H171 | C17 | H172 | 114.0° | 108.4° |
| C19 | C18 | H181 | 108.2° | 109.6° |
| C19 | C18 | H182 | 107.3° | 109.6° |
| C18 | C19 | C20 | 106.8° | 111.5° |
| C18 | C19 | H191 | 110.4° | 109.9° |
| C18 | C19 | H192 | 110.9° | 109.8° |
| H181 | C18 | H182 | 112.5° | 107.1° |
| C20 | C19 | H191 | 110.4° | 109.1° |
| C20 | C19 | H192 | 110.9° | 109.2° |
| C19 | C20 | H201 | 109.5° | 111.0° |
| C19 | C20 | H202 | 109.5° | 111.0° |
| C19 | C20 | H203 | 109.5° | 110.2° |
| H191 | C19 | H192 | 107.4° | 107.2° |
| H201 | C20 | H202 | 109.5° | 108.3° |
| H201 | C20 | H203 | 109.4° | 108.1° |
| H202 | C20 | H203 | 109.5° | 108.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C8 | C16 | 122.5° | 119.3° |
| C2 | C1 | C8 | C17 | 121.4° | 122.8° |
| C2 | C1 | C16 | C17 | 127.7° | 123.3° |
| C1 | C2 | C3 | H21 | 120.0° | 122.8° |
| C1 | C2 | C3 | H22 | 121.0° | 121.0° |
| C1 | C2 | H21 | H22 | 121.1° | 119.5° |
| C1 | C2 | C3 | C4 | 59.6° | 49.7° |
| C1 | C2 | C3 | H31 | 179.6° | 71.0° |
| C1 | C2 | C3 | H32 | 60.8° | 170.2° |
| C2 | C1 | C8 | C6 | 30.7° | 28.7° |
| C2 | C1 | C8 | C9 | 137.8° | 145.1° |
| C2 | C1 | C16 | C15 | 134.9° | 143.8° |
| C2 | C1 | C16 | H161 | 105.1° | 26.9° |
| C2 | C1 | C16 | H162 | 12.8° | 96.6° |
| C2 | C1 | C17 | C18 | 75.8° | 59.4° |
| C2 | C1 | C17 | H171 | 164.2° | 62.1° |
| C2 | C1 | C17 | H172 | 41.7° | 179.0° |
| C8 | C1 | C16 | C17 | 111.4° | 118.1° |
| C8 | C1 | C2 | C3 | 61.3° | 54.2° |
| C8 | C1 | C2 | H21 | 58.7° | 176.6° |
| C8 | C1 | C2 | H22 | 177.7° | 65.9° |
| C1 | C8 | C6 | C4 | 1.9° | 2.8° |
| C1 | C8 | C6 | BR7 | 168.0° | 174.6° |
| C1 | C8 | C6 | C9 | 165.9° | 172.2° |
| C1 | C8 | C9 | C10 | 168.8° | 161.4° |
| C1 | C8 | C9 | C15 | 10.5° | 16.1° |
| C8 | C1 | C16 | C15 | 13.9° | 25.2° |
| C8 | C1 | C16 | H161 | 133.9° | 91.7° |
| C8 | C1 | C16 | H162 | 108.1° | 144.8° |
| C8 | C1 | C17 | C18 | 164.2° | 178.4° |
| C8 | C1 | C17 | H171 | 44.3° | 60.0° |
| C8 | C1 | C17 | H172 | 78.3° | 56.9° |
| C16 | C1 | C2 | C3 | 178.9° | 169.5° |
| C16 | C1 | C2 | H21 | 58.9° | 68.1° |
| C16 | C1 | C2 | H22 | 60.1° | 49.4° |
| C16 | C1 | C8 | C6 | 153.2° | 148.1° |
| C16 | C1 | C8 | C9 | 15.3° | 25.8° |
| C1 | C16 | C15 | C9 | 8.4° | 16.6° |
| C1 | C16 | C15 | C14 | 172.5° | 164.6° |
| C1 | C16 | C15 | H161 | 120.0° | 119.3° |
| C1 | C16 | C15 | H162 | 122.1° | 119.8° |
| C1 | C16 | H161 | H162 | 122.2° | 125.1° |
| C16 | C1 | C17 | C18 | 52.1° | 63.8° |
| C16 | C1 | C17 | H171 | 67.9° | 174.7° |
| C16 | C1 | C17 | H172 | 169.6° | 57.8° |
| C17 | C1 | C2 | C3 | 54.6° | 68.0° |
| C17 | C1 | C2 | H21 | 174.6° | 54.4° |
| C17 | C1 | C2 | H22 | 66.4° | 171.9° |
| C17 | C1 | C8 | C6 | 90.6° | 94.0° |
| C17 | C1 | C8 | C9 | 100.8° | 92.1° |
| C17 | C1 | C16 | C15 | 97.4° | 93.0° |
| C17 | C1 | C16 | H161 | 22.6° | 150.2° |
| C17 | C1 | C16 | H162 | 140.5° | 26.7° |
| C1 | C17 | C18 | H171 | 120.0° | 119.7° |
| C1 | C17 | C18 | H172 | 117.5° | 119.8° |
| C1 | C17 | H171 | H172 | 117.7° | 116.6° |
| C1 | C17 | C18 | C19 | 147.2° | 178.9° |
| C1 | C17 | C18 | H181 | 27.2° | 60.0° |
| C1 | C17 | C18 | H182 | 94.5° | 57.8° |
| C3 | C2 | H21 | H22 | 121.1° | 117.4° |
| C2 | C3 | C4 | H31 | 120.0° | 122.3° |
| C2 | C3 | C4 | H32 | 120.3° | 120.9° |
| C2 | C3 | H31 | H32 | 120.3° | 119.4° |
| C2 | C3 | C4 | O5 | 151.7° | 163.0° |
| C2 | C3 | C4 | C6 | 29.8° | 18.5° |
| H21 | C2 | C3 | C4 | 60.4° | 172.5° |
| H21 | C2 | C3 | H31 | 59.6° | 51.8° |
| H21 | C2 | C3 | H32 | 179.2° | 67.1° |
| H22 | C2 | C3 | C4 | 179.4° | 71.3° |
| H22 | C2 | C3 | H31 | 59.4° | 168.0° |
| H22 | C2 | C3 | H32 | 60.2° | 49.1° |
| C4 | C3 | H31 | H32 | 120.4° | 116.9° |
| C3 | C4 | O5 | C6 | 178.4° | 178.5° |
| C3 | C4 | C6 | BR7 | 169.4° | 169.2° |
| C3 | C4 | C6 | C8 | 2.1° | 8.5° |
| H31 | C3 | C4 | O5 | 31.7° | 74.6° |
| H31 | C3 | C4 | C6 | 149.8° | 103.9° |
| H32 | C3 | C4 | O5 | 87.9° | 42.2° |
| H32 | C3 | C4 | C6 | 90.5° | 139.3° |
| O5 | C4 | C6 | BR7 | 12.2° | 12.4° |
| O5 | C4 | C6 | C8 | 176.3° | 170.0° |
| C4 | C6 | BR7 | C8 | 170.6° | 177.5° |
| C4 | C6 | C8 | C9 | 167.8° | 175.0° |
| BR7 | C6 | C8 | C9 | 2.1° | 2.4° |
| C6 | C8 | C9 | C10 | 24.0° | 25.3° |
| C6 | C8 | C9 | C15 | 156.7° | 157.2° |
| C8 | C9 | C10 | C15 | 179.2° | 177.2° |
| C8 | C9 | C10 | C11 | 178.5° | 179.4° |
| C8 | C9 | C10 | H10 | 1.5° | 0.8° |
| C8 | C9 | C15 | C14 | 178.2° | 179.5° |
| C8 | C9 | C15 | C16 | 1.1° | 0.6° |
| C9 | C10 | C11 | H10 | 180.0° | 178.6° |
| C9 | C10 | C11 | C12 | 2.7° | 0.5° |
| C9 | C10 | C11 | H11 | 177.3° | 180.0° |
| C10 | C9 | C15 | C14 | 2.5° | 2.7° |
| C10 | C9 | C15 | C16 | 178.3° | 178.4° |
| C15 | C9 | C10 | C11 | 0.7° | 2.1° |
| C15 | C9 | C10 | H10 | 179.3° | 176.4° |
| C9 | C15 | C14 | C12 | 3.5° | 1.5° |
| C9 | C15 | C14 | C16 | 179.1° | 178.7° |
| C9 | C15 | C14 | H14 | 176.5° | 179.0° |
| C9 | C15 | C16 | H161 | 128.3° | 102.7° |
| C9 | C15 | C16 | H162 | 113.7° | 136.4° |
| C10 | C11 | C12 | H11 | 180.0° | 179.5° |
| C10 | C11 | C12 | O13 | 175.7° | 179.9° |
| C10 | C11 | C12 | C14 | 1.7° | 0.6° |
| H10 | C10 | C11 | C12 | 177.2° | 178.1° |
| H10 | C10 | C11 | H11 | 2.7° | 1.4° |
| C11 | C12 | O13 | C14 | 177.5° | 179.5° |
| C11 | C12 | O13 | HO13 | 6.1° | 178.6° |
| C11 | C12 | C14 | C15 | 1.5° | 0.1° |
| C11 | C12 | C14 | H14 | 178.6° | 179.3° |
| H11 | C11 | C12 | O13 | 4.2° | 0.6° |
| H11 | C11 | C12 | C14 | 178.3° | 178.9° |
| O13 | C12 | C14 | C15 | 178.9° | 179.6° |
| O13 | C12 | C14 | H14 | 1.1° | 0.2° |
| C14 | C12 | O13 | HO13 | 176.4° | 1.9° |
| C12 | C14 | C15 | H14 | 180.0° | 179.5° |
| C12 | C14 | C15 | C16 | 177.3° | 179.8° |
| C14 | C15 | C16 | H161 | 52.5° | 76.1° |
| C14 | C15 | C16 | H162 | 65.5° | 44.8° |
| H14 | C14 | C15 | C16 | 2.6° | 0.3° |
| C15 | C16 | H161 | H162 | 122.3° | 122.4° |
| C18 | C17 | H171 | H172 | 117.7° | 122.1° |
| C17 | C18 | C19 | H181 | 120.0° | 121.4° |
| C17 | C18 | C19 | H182 | 118.3° | 121.4° |
| C17 | C18 | H181 | H182 | 118.5° | 119.5° |
| C17 | C18 | C19 | C20 | 169.2° | 178.6° |
| C17 | C18 | C19 | H191 | 70.8° | 60.2° |
| C17 | C18 | C19 | H192 | 48.2° | 57.5° |
| H171 | C17 | C18 | C19 | 92.8° | 61.4° |
| H171 | C17 | C18 | H181 | 147.2° | 59.7° |
| H171 | C17 | C18 | H182 | 25.5° | 177.5° |
| H172 | C17 | C18 | C19 | 29.7° | 59.2° |
| H172 | C17 | C18 | H181 | 90.3° | 179.7° |
| H172 | C17 | C18 | H182 | 148.0° | 62.0° |
| C19 | C18 | H181 | H182 | 118.4° | 118.8° |
| C18 | C19 | C20 | H191 | 120.0° | 121.6° |
| C18 | C19 | C20 | H192 | 121.0° | 121.5° |
| C18 | C19 | H191 | H192 | 121.1° | 119.3° |
| C18 | C19 | C20 | H201 | 38.3° | 60.3° |
| C18 | C19 | C20 | H202 | 158.3° | 60.3° |
| C18 | C19 | C20 | H203 | 81.7° | 180.0° |
| H181 | C18 | C19 | C20 | 49.2° | 60.0° |
| H181 | C18 | C19 | H191 | 169.2° | 61.1° |
| H181 | C18 | C19 | H192 | 71.8° | 178.8° |
| H182 | C18 | C19 | C20 | 72.5° | 57.2° |
| H182 | C18 | C19 | H191 | 47.6° | 178.4° |
| H182 | C18 | C19 | H192 | 166.5° | 63.9° |
| C20 | C19 | H191 | H192 | 121.1° | 118.1° |
| C19 | C20 | H201 | H202 | 120.0° | 122.1° |
| C19 | C20 | H201 | H203 | 120.0° | 121.0° |
| C19 | C20 | H202 | H203 | 120.0° | 121.0° |
| H191 | C19 | C20 | H201 | 81.7° | 178.1° |
| H191 | C19 | C20 | H202 | 38.3° | 61.3° |
| H191 | C19 | C20 | H203 | 158.3° | 58.4° |
| H192 | C19 | C20 | H201 | 159.3° | 61.3° |
| H192 | C19 | C20 | H202 | 80.6° | 178.2° |
| H192 | C19 | C20 | H203 | 39.4° | 58.5° |
| H201 | C20 | H202 | H203 | 120.0° | 116.8° |
