FBQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.34Å | 1.35Å | Aromatic |
| N1 | C6 | sing | 1.31Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.43Å | Aromatic |
| C2 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.41Å | 1.41Å | Aromatic |
| C3 | C7 | sing | 1.40Å | 1.47Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.44Å | Aromatic |
| C4 | N11 | sing | 1.39Å | 1.39Å | |
| C5 | C6 | doub | 1.39Å | 1.43Å | Aromatic |
| C5 | C12 | sing | 1.51Å | 1.54Å | |
| C6 | C28 | sing | 1.51Å | 1.54Å | |
| C7 | C8 | doub | 1.37Å | 1.42Å | Aromatic |
| C7 | F27 | sing | 1.35Å | 1.37Å | |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | HC8 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | doub | 1.36Å | 1.44Å | Aromatic |
| C9 | HC9 | sing | 1.08Å | 1.10Å | |
| C10 | HC01 | sing | 1.08Å | 1.10Å | |
| N11 | H111 | sing | 0.97Å | 1.02Å | |
| N11 | H112 | sing | 0.97Å | 1.02Å | |
| C12 | S13 | sing | 1.81Å | 1.89Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| S13 | C14 | sing | 1.81Å | 1.82Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C20 | sing | 1.38Å | 1.45Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.43Å | Aromatic |
| C16 | HC61 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | doub | 1.38Å | 1.46Å | Aromatic |
| C17 | C21 | sing | 1.51Å | 1.48Å | |
| C18 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | HC81 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | doub | 1.38Å | 1.45Å | Aromatic |
| C19 | HC91 | sing | 1.08Å | 1.10Å | |
| C20 | HC02 | sing | 1.08Å | 1.11Å | |
| C21 | C22 | sing | 1.53Å | 1.55Å | |
| C21 | O26 | sing | 1.43Å | 1.46Å | |
| C21 | OS6 | sing | 1.43Å | 1.43Å | |
| C22 | F23 | sing | 1.40Å | 1.39Å | |
| C22 | F24 | sing | 1.40Å | 1.42Å | |
| C22 | F25 | sing | 1.40Å | 1.42Å | |
| O26 | HO62 | sing | 0.97Å | 0.95Å | |
| C28 | H281 | sing | 1.09Å | 1.12Å | |
| C28 | H282 | sing | 1.09Å | 1.12Å | |
| C28 | H283 | sing | 1.09Å | 1.12Å | |
| OS6 | H6SO | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 123.9° | 121.7° |
| N1 | C2 | C3 | 119.7° | 119.9° |
| N1 | C2 | C10 | 119.1° | 120.9° |
| N1 | C6 | C5 | 118.9° | 121.8° |
| N1 | C6 | C28 | 118.7° | 119.1° |
| C3 | C2 | C10 | 121.1° | 119.2° |
| C2 | C3 | C4 | 118.9° | 119.0° |
| C2 | C3 | C7 | 118.0° | 119.7° |
| C2 | C10 | C9 | 119.7° | 119.8° |
| C2 | C10 | HC01 | 120.2° | 120.2° |
| C4 | C3 | C7 | 123.2° | 121.4° |
| C3 | C4 | C5 | 120.7° | 117.9° |
| C3 | C4 | N11 | 121.5° | 121.0° |
| C3 | C7 | C8 | 121.0° | 119.6° |
| C3 | C7 | F27 | 121.9° | 120.2° |
| C5 | C4 | N11 | 117.8° | 121.1° |
| C4 | C5 | C6 | 117.9° | 119.7° |
| C4 | C5 | C12 | 120.4° | 120.1° |
| C4 | N11 | H111 | 121.5° | 120.0° |
| C4 | N11 | H112 | 107.9° | 120.0° |
| C6 | C5 | C12 | 121.7° | 120.2° |
| C5 | C6 | C28 | 122.5° | 119.1° |
| C5 | C12 | S13 | 106.3° | 109.5° |
| C5 | C12 | H121 | 113.4° | 109.4° |
| C5 | C12 | H122 | 113.4° | 109.5° |
| C6 | C28 | H281 | 118.7° | 109.5° |
| C6 | C28 | H282 | 108.9° | 109.4° |
| C6 | C28 | H283 | 108.9° | 109.5° |
| C8 | C7 | F27 | 117.1° | 120.2° |
| C7 | C8 | C9 | 118.7° | 120.8° |
| C7 | C8 | HC8 | 120.7° | 119.6° |
| C9 | C8 | HC8 | 120.6° | 119.6° |
| C8 | C9 | C10 | 121.5° | 121.1° |
| C8 | C9 | HC9 | 119.3° | 119.5° |
| C10 | C9 | HC9 | 119.2° | 119.4° |
| C9 | C10 | HC01 | 120.2° | 120.0° |
| H111 | N11 | H112 | 107.9° | 120.0° |
| S13 | C12 | H121 | 113.4° | 109.5° |
| S13 | C12 | H122 | 113.4° | 109.5° |
| C12 | S13 | C14 | 112.8° | 100.0° |
| H121 | C12 | H122 | 97.1° | 109.5° |
| S13 | C14 | C15 | 117.4° | 109.4° |
| S13 | C14 | H141 | 109.3° | 109.5° |
| S13 | C14 | H142 | 109.3° | 109.5° |
| C15 | C14 | H141 | 109.3° | 109.5° |
| C15 | C14 | H142 | 109.3° | 109.4° |
| C14 | C15 | C16 | 123.3° | 120.0° |
| C14 | C15 | C20 | 116.8° | 120.0° |
| H141 | C14 | H142 | 100.8° | 109.5° |
| C16 | C15 | C20 | 119.9° | 120.0° |
| C15 | C16 | C17 | 119.6° | 120.0° |
| C15 | C16 | HC61 | 120.2° | 120.0° |
| C15 | C20 | C19 | 121.2° | 120.0° |
| C15 | C20 | HC02 | 108.0° | 120.0° |
| C17 | C16 | HC61 | 120.2° | 120.0° |
| C16 | C17 | C18 | 121.1° | 120.0° |
| C16 | C17 | C21 | 122.6° | 120.0° |
| C18 | C17 | C21 | 116.3° | 120.0° |
| C17 | C18 | C19 | 119.9° | 120.0° |
| C17 | C18 | HC81 | 120.1° | 120.0° |
| C17 | C21 | C22 | 106.9° | 109.5° |
| C17 | C21 | O26 | 115.6° | 109.5° |
| C17 | C21 | OS6 | 109.4° | 109.5° |
| C19 | C18 | HC81 | 120.1° | 120.0° |
| C18 | C19 | C20 | 118.3° | 120.0° |
| C18 | C19 | HC91 | 120.8° | 120.0° |
| C20 | C19 | HC91 | 120.9° | 120.0° |
| C19 | C20 | HC02 | 108.0° | 120.0° |
| C22 | C21 | O26 | 114.4° | 109.5° |
| C22 | C21 | OS6 | 102.1° | 109.4° |
| C21 | C22 | F23 | 115.2° | 109.5° |
| C21 | C22 | F24 | 106.3° | 109.5° |
| C21 | C22 | F25 | 110.2° | 109.5° |
| O26 | C21 | OS6 | 107.4° | 109.5° |
| C21 | O26 | HO62 | 115.7° | 106.8° |
| C21 | OS6 | H6SO | 109.4° | 106.8° |
| F23 | C22 | F24 | 108.3° | 109.5° |
| F23 | C22 | F25 | 113.1° | 109.5° |
| F24 | C22 | F25 | 102.6° | 109.4° |
| H281 | C28 | H282 | 108.9° | 109.5° |
| H281 | C28 | H283 | 108.9° | 109.4° |
| H282 | C28 | H283 | 101.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | C10 | 180.0° | 179.9° |
| N1 | C2 | C3 | C4 | 0.1° | 0.0° |
| N1 | C2 | C3 | C7 | 179.7° | 180.0° |
| C2 | N1 | C6 | C5 | 0.1° | 0.4° |
| C2 | N1 | C6 | C28 | 179.4° | 180.0° |
| N1 | C2 | C10 | C9 | 179.3° | 180.0° |
| N1 | C2 | C10 | HC01 | 0.7° | 0.1° |
| C6 | N1 | C2 | C3 | 0.3° | 0.1° |
| C6 | N1 | C2 | C10 | 179.6° | 180.0° |
| N1 | C6 | C5 | C4 | 0.4° | 0.6° |
| N1 | C6 | C5 | C28 | 179.4° | 179.7° |
| N1 | C6 | C5 | C12 | 179.1° | 179.9° |
| N1 | C6 | C28 | H281 | 180.0° | 90.0° |
| N1 | C6 | C28 | H282 | 54.8° | 149.9° |
| N1 | C6 | C28 | H283 | 54.7° | 30.0° |
| C2 | C3 | C4 | C7 | 179.8° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.3° |
| C2 | C3 | C4 | N11 | 179.6° | 180.0° |
| C2 | C3 | C7 | C8 | 1.0° | 0.0° |
| C2 | C3 | C7 | F27 | 178.8° | 180.0° |
| C3 | C2 | C10 | C9 | 0.7° | 0.1° |
| C3 | C2 | C10 | HC01 | 179.4° | 180.0° |
| C10 | C2 | C3 | C4 | 179.8° | 180.0° |
| C10 | C2 | C3 | C7 | 0.4° | 0.0° |
| C2 | C10 | C9 | C8 | 1.2° | 0.0° |
| C2 | C10 | C9 | HC01 | 180.0° | 179.9° |
| C2 | C10 | C9 | HC9 | 178.8° | 180.0° |
| C3 | C4 | C5 | N11 | 179.3° | 179.8° |
| C3 | C4 | C5 | C6 | 0.6° | 0.6° |
| C3 | C4 | C5 | C12 | 178.9° | 180.0° |
| C4 | C3 | C7 | C8 | 179.2° | 180.0° |
| C4 | C3 | C7 | F27 | 1.0° | 0.0° |
| C3 | C4 | N11 | H111 | 180.0° | 162.3° |
| C3 | C4 | N11 | H112 | 54.8° | 17.8° |
| C7 | C3 | C4 | C5 | 179.9° | 179.7° |
| C7 | C3 | C4 | N11 | 0.6° | 0.0° |
| C3 | C7 | C8 | F27 | 179.8° | 180.0° |
| C3 | C7 | C8 | C9 | 0.5° | 0.0° |
| C3 | C7 | C8 | HC8 | 179.5° | 180.0° |
| C4 | C5 | C6 | C12 | 179.5° | 179.4° |
| C4 | C5 | C6 | C28 | 179.8° | 179.7° |
| C5 | C4 | N11 | H111 | 0.7° | 17.5° |
| C5 | C4 | N11 | H112 | 126.0° | 162.4° |
| C4 | C5 | C12 | S13 | 84.6° | 90.0° |
| C4 | C5 | C12 | H121 | 150.1° | 150.0° |
| C4 | C5 | C12 | H122 | 40.6° | 30.0° |
| N11 | C4 | C5 | C6 | 179.9° | 179.7° |
| N11 | C4 | C5 | C12 | 0.4° | 0.2° |
| C4 | N11 | H111 | H112 | 125.3° | 179.9° |
| C6 | C5 | C12 | S13 | 94.8° | 90.5° |
| C6 | C5 | C12 | H121 | 30.4° | 29.5° |
| C6 | C5 | C12 | H122 | 140.0° | 149.4° |
| C5 | C6 | C28 | H281 | 0.6° | 90.3° |
| C5 | C6 | C28 | H282 | 124.7° | 29.7° |
| C5 | C6 | C28 | H283 | 125.8° | 149.7° |
| C12 | C5 | C6 | C28 | 0.3° | 0.3° |
| C5 | C12 | S13 | H121 | 125.3° | 120.0° |
| C5 | C12 | S13 | H122 | 125.2° | 120.0° |
| C5 | C12 | H121 | H122 | 119.3° | 120.0° |
| C5 | C12 | S13 | C14 | 4.9° | 180.0° |
| C6 | C28 | H281 | H282 | 125.3° | 120.0° |
| C6 | C28 | H281 | H283 | 125.3° | 120.0° |
| C6 | C28 | H282 | H283 | 114.6° | 120.0° |
| C7 | C8 | C9 | HC8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.6° | 0.0° |
| C7 | C8 | C9 | HC9 | 179.4° | 180.0° |
| F27 | C7 | C8 | C9 | 179.2° | 180.0° |
| F27 | C7 | C8 | HC8 | 0.8° | 0.0° |
| C8 | C9 | C10 | HC9 | 180.0° | 180.0° |
| C8 | C9 | C10 | HC01 | 178.9° | 179.9° |
| HC8 | C8 | C9 | C10 | 179.4° | 180.0° |
| HC8 | C8 | C9 | HC9 | 0.6° | 0.0° |
| HC9 | C9 | C10 | HC01 | 1.1° | 0.1° |
| S13 | C12 | H121 | H122 | 119.3° | 120.0° |
| C12 | S13 | C14 | C15 | 75.3° | 180.0° |
| C12 | S13 | C14 | H141 | 159.4° | 60.0° |
| C12 | S13 | C14 | H142 | 50.0° | 60.0° |
| H121 | C12 | S13 | C14 | 130.2° | 60.0° |
| H122 | C12 | S13 | C14 | 120.4° | 60.0° |
| S13 | C14 | C15 | H141 | 125.2° | 120.0° |
| S13 | C14 | C15 | H142 | 125.3° | 120.0° |
| S13 | C14 | H141 | H142 | 115.1° | 120.1° |
| S13 | C14 | C15 | C16 | 45.4° | 90.3° |
| S13 | C14 | C15 | C20 | 135.7° | 90.1° |
| C15 | C14 | H141 | H142 | 115.1° | 119.9° |
| C14 | C15 | C16 | C20 | 178.8° | 179.6° |
| C14 | C15 | C16 | C17 | 177.8° | 179.8° |
| C14 | C15 | C16 | HC61 | 2.2° | 0.3° |
| C14 | C15 | C20 | C19 | 179.4° | 180.0° |
| C14 | C15 | C20 | HC02 | 54.1° | 0.1° |
| H141 | C14 | C15 | C16 | 79.8° | 149.7° |
| H141 | C14 | C15 | C20 | 99.0° | 30.0° |
| H142 | C14 | C15 | C16 | 170.7° | 29.7° |
| H142 | C14 | C15 | C20 | 10.4° | 149.9° |
| C15 | C16 | C17 | HC61 | 180.0° | 179.5° |
| C15 | C16 | C17 | C18 | 2.2° | 0.5° |
| C15 | C16 | C17 | C21 | 176.5° | 179.7° |
| C16 | C15 | C20 | C19 | 0.5° | 0.4° |
| C16 | C15 | C20 | HC02 | 124.8° | 179.7° |
| C20 | C15 | C16 | C17 | 1.1° | 0.6° |
| C20 | C15 | C16 | HC61 | 178.9° | 179.9° |
| C15 | C20 | C19 | C18 | 0.9° | 0.1° |
| C15 | C20 | C19 | HC02 | 125.2° | 179.9° |
| C15 | C20 | C19 | HC91 | 179.1° | 179.9° |
| C16 | C17 | C18 | C21 | 178.8° | 179.8° |
| C16 | C17 | C18 | C19 | 1.8° | 0.2° |
| C16 | C17 | C18 | HC81 | 178.2° | 179.8° |
| C16 | C17 | C21 | C22 | 84.3° | 90.2° |
| C16 | C17 | C21 | O26 | 44.4° | 149.8° |
| C16 | C17 | C21 | OS6 | 165.8° | 29.8° |
| HC61 | C16 | C17 | C18 | 177.8° | 180.0° |
| HC61 | C16 | C17 | C21 | 3.5° | 0.2° |
| C17 | C18 | C19 | HC81 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.2° | 0.0° |
| C17 | C18 | C19 | HC91 | 179.8° | 180.0° |
| C18 | C17 | C21 | C22 | 94.4° | 90.0° |
| C18 | C17 | C21 | O26 | 136.9° | 30.0° |
| C18 | C17 | C21 | OS6 | 15.4° | 150.0° |
| C21 | C17 | C18 | C19 | 177.0° | 180.0° |
| C21 | C17 | C18 | HC81 | 3.0° | 0.0° |
| C17 | C21 | C22 | O26 | 129.4° | 120.0° |
| C17 | C21 | C22 | OS6 | 114.9° | 120.0° |
| C17 | C21 | O26 | OS6 | 122.5° | 120.0° |
| C17 | C21 | C22 | F23 | 174.6° | 180.0° |
| C17 | C21 | C22 | F24 | 54.6° | 60.0° |
| C17 | C21 | C22 | F25 | 55.9° | 60.0° |
| C17 | C21 | O26 | HO62 | 180.0° | 60.0° |
| C17 | C21 | OS6 | H6SO | 180.0° | 59.9° |
| C18 | C19 | C20 | HC91 | 180.0° | 180.0° |
| C18 | C19 | C20 | HC02 | 124.4° | 180.0° |
| HC81 | C18 | C19 | C20 | 179.8° | 180.0° |
| HC81 | C18 | C19 | HC91 | 0.2° | 0.0° |
| HC91 | C19 | C20 | HC02 | 55.6° | 0.0° |
| C22 | C21 | O26 | OS6 | 112.6° | 120.0° |
| C21 | C22 | F23 | F24 | 118.9° | 120.0° |
| C21 | C22 | F23 | F25 | 128.1° | 120.0° |
| C21 | C22 | F24 | F25 | 115.8° | 120.0° |
| C22 | C21 | O26 | HO62 | 55.1° | 60.0° |
| C22 | C21 | OS6 | H6SO | 67.0° | 60.0° |
| O26 | C21 | C22 | F23 | 45.2° | 60.0° |
| O26 | C21 | C22 | F24 | 74.8° | 180.0° |
| O26 | C21 | C22 | F25 | 174.7° | 60.0° |
| O26 | C21 | OS6 | H6SO | 53.7° | 180.0° |
| OS6 | C21 | C22 | F23 | 70.5° | 60.0° |
| OS6 | C21 | C22 | F24 | 169.5° | 60.0° |
| OS6 | C21 | C22 | F25 | 59.0° | 180.0° |
| OS6 | C21 | O26 | HO62 | 57.5° | 180.0° |
| F23 | C22 | F24 | F25 | 119.8° | 120.0° |
| H281 | C28 | H282 | H283 | 114.6° | 120.0° |
