FB4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | O7 | sing | 1.36Å | 1.36Å | |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | O17 | sing | 1.36Å | 1.37Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | CL14 | sing | 1.74Å | 1.80Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| O7 | C8 | sing | 1.36Å | 1.36Å | |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | N16 | sing | 1.40Å | 1.36Å | |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | CL15 | sing | 1.74Å | 1.78Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N16 | HN16 | sing | 0.97Å | 1.00Å | |
| N16 | HN1A | sing | 0.97Å | 1.00Å | |
| O17 | HO17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.9° | 119.9° |
| C2 | C1 | O7 | 118.1° | 120.1° |
| C1 | C2 | C3 | 119.1° | 119.9° |
| C1 | C2 | O17 | 119.8° | 120.1° |
| C6 | C1 | O7 | 120.0° | 120.1° |
| C1 | C6 | C5 | 119.1° | 120.0° |
| C1 | C6 | H6 | 120.5° | 120.0° |
| C1 | O7 | C8 | 121.8° | 118.0° |
| C3 | C2 | O17 | 121.1° | 120.0° |
| C2 | C3 | C4 | 119.5° | 120.0° |
| C2 | C3 | H3 | 120.3° | 120.0° |
| C2 | O17 | HO17 | 109.5° | 114.0° |
| C3 | C4 | C5 | 121.2° | 120.1° |
| C3 | C4 | CL14 | 118.8° | 120.0° |
| C4 | C3 | H3 | 120.2° | 120.0° |
| C5 | C4 | CL14 | 120.0° | 119.9° |
| C4 | C5 | C6 | 119.2° | 120.1° |
| C4 | C5 | H5 | 120.4° | 120.0° |
| C6 | C5 | H5 | 120.4° | 120.0° |
| C5 | C6 | H6 | 120.4° | 120.0° |
| O7 | C8 | C9 | 118.4° | 120.0° |
| O7 | C8 | C13 | 119.3° | 120.1° |
| C9 | C8 | C13 | 122.3° | 119.9° |
| C8 | C9 | C10 | 118.9° | 119.8° |
| C8 | C9 | N16 | 121.2° | 120.1° |
| C8 | C13 | C12 | 119.2° | 120.0° |
| C8 | C13 | H13 | 120.4° | 120.0° |
| C10 | C9 | N16 | 120.0° | 120.1° |
| C9 | C10 | C11 | 118.2° | 120.0° |
| C9 | C10 | H10 | 120.9° | 120.0° |
| C9 | N16 | HN16 | 109.5° | 120.0° |
| C9 | N16 | HN1A | 109.4° | 120.0° |
| C10 | C11 | C12 | 123.2° | 120.2° |
| C10 | C11 | CL15 | 119.0° | 119.9° |
| C11 | C10 | H10 | 120.9° | 120.0° |
| C12 | C11 | CL15 | 117.8° | 119.9° |
| C11 | C12 | C13 | 118.2° | 120.2° |
| C11 | C12 | H12 | 120.9° | 119.9° |
| C13 | C12 | H12 | 120.9° | 119.9° |
| C12 | C13 | H13 | 120.4° | 120.0° |
| HN16 | N16 | HN1A | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O7 | 179.1° | 179.7° |
| C1 | C2 | C3 | O17 | 179.7° | 179.9° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C2 | C1 | C6 | C5 | 0.4° | 0.0° |
| C2 | C1 | O7 | C8 | 91.3° | 81.2° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| C2 | C1 | C6 | H6 | 179.6° | 180.0° |
| C1 | C2 | O17 | HO17 | 180.0° | 90.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.0° |
| C6 | C1 | C2 | O17 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.7° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | C1 | O7 | C8 | 89.6° | 99.1° |
| C1 | C6 | C5 | H5 | 179.3° | 179.9° |
| O7 | C1 | C2 | C3 | 179.3° | 179.7° |
| O7 | C1 | C2 | O17 | 1.0° | 0.3° |
| O7 | C1 | C6 | C5 | 179.5° | 179.7° |
| C1 | O7 | C8 | C9 | 167.8° | 174.1° |
| C1 | O7 | C8 | C13 | 12.5° | 5.7° |
| O7 | C1 | C6 | H6 | 0.5° | 0.3° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C2 | C3 | C4 | CL14 | 179.8° | 180.0° |
| C3 | C2 | O17 | HO17 | 0.2° | 90.1° |
| O17 | C2 | C3 | C4 | 180.0° | 180.0° |
| O17 | C2 | C3 | H3 | 0.0° | 0.1° |
| C3 | C4 | C5 | CL14 | 179.7° | 180.0° |
| C3 | C4 | C5 | C6 | 0.7° | 0.0° |
| C3 | C4 | C5 | H5 | 179.3° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C5 | C4 | C3 | H3 | 179.5° | 179.9° |
| C4 | C5 | C6 | H6 | 179.3° | 180.0° |
| CL14 | C4 | C5 | C6 | 179.6° | 180.0° |
| CL14 | C4 | C3 | H3 | 0.2° | 0.1° |
| CL14 | C4 | C5 | H5 | 0.4° | 0.1° |
| O7 | C8 | C9 | C13 | 179.7° | 179.8° |
| O7 | C8 | C9 | C10 | 179.3° | 179.9° |
| O7 | C8 | C9 | N16 | 0.3° | 0.0° |
| O7 | C8 | C13 | C12 | 179.5° | 179.8° |
| O7 | C8 | C13 | H13 | 0.5° | 0.1° |
| C8 | C9 | C10 | N16 | 179.0° | 180.0° |
| C8 | C9 | C10 | C11 | 1.0° | 0.1° |
| C9 | C8 | C13 | C12 | 0.2° | 0.4° |
| C8 | C9 | C10 | H10 | 179.0° | 179.9° |
| C9 | C8 | C13 | H13 | 179.8° | 179.7° |
| C8 | C9 | N16 | HN16 | 180.0° | 0.0° |
| C8 | C9 | N16 | HN1A | 60.0° | 179.9° |
| C13 | C8 | C9 | C10 | 0.4° | 0.2° |
| C13 | C8 | C9 | N16 | 179.4° | 179.8° |
| C8 | C13 | C12 | C11 | 0.5° | 0.5° |
| C8 | C13 | C12 | H13 | 180.0° | 179.8° |
| C8 | C13 | C12 | H12 | 179.5° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 1.4° | 0.1° |
| C9 | C10 | C11 | CL15 | 178.8° | 180.0° |
| C10 | C9 | N16 | HN16 | 1.1° | 180.0° |
| C10 | C9 | N16 | HN1A | 121.1° | 0.0° |
| N16 | C9 | C10 | C11 | 179.9° | 179.9° |
| N16 | C9 | C10 | H10 | 0.0° | 0.1° |
| C9 | N16 | HN16 | HN1A | 120.0° | 179.9° |
| C10 | C11 | C12 | CL15 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 1.1° | 0.2° |
| C10 | C11 | C12 | H12 | 178.9° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.8° |
| C12 | C11 | C10 | H10 | 178.6° | 179.9° |
| C11 | C12 | C13 | H13 | 179.5° | 179.7° |
| CL15 | C11 | C12 | C13 | 179.0° | 179.8° |
| CL15 | C11 | C10 | H10 | 1.3° | 0.1° |
| CL15 | C11 | C12 | H12 | 1.0° | 0.1° |
| H5 | C5 | C6 | H6 | 0.7° | 0.1° |
| H12 | C12 | C13 | H13 | 0.5° | 0.1° |
