JBF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O16 | C14 | doub | 1.21Å | 1.26Å | |
| O15 | C14 | sing | 1.35Å | 1.26Å | |
| C14 | C13 | sing | 1.48Å | 1.53Å | |
| C13 | C17 | doub | 1.40Å | 1.37Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.51Å | |
| N20 | C10 | doub | 1.31Å | 1.30Å | Aromatic |
| N20 | O21 | sing | 1.21Å | 1.37Å | Aromatic |
| C10 | N09 | sing | 1.35Å | 1.31Å | Aromatic |
| O21 | C08 | sing | 1.34Å | 1.32Å | Aromatic |
| N09 | C08 | doub | 1.32Å | 1.32Å | Aromatic |
| C08 | C07 | sing | 1.48Å | 1.50Å | |
| C07 | C06 | doub | 1.40Å | 1.38Å | Aromatic |
| C07 | C02 | sing | 1.40Å | 1.37Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| F01 | C02 | sing | 1.35Å | 1.35Å | |
| C02 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.37Å | Aromatic |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H2 | sing | 1.08Å | 1.08Å | |
| C05 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| O15 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O16 | C14 | O15 | 121.4° | 120.1° |
| O16 | C14 | C13 | 121.0° | 120.0° |
| O15 | C14 | C13 | 117.7° | 120.0° |
| C14 | O15 | H9 | 109.5° | 117.0° |
| C14 | C13 | C17 | 119.1° | 120.1° |
| C14 | C13 | C12 | 120.4° | 120.0° |
| C17 | C13 | C12 | 120.5° | 119.9° |
| C13 | C17 | C18 | 120.6° | 120.1° |
| C13 | C17 | H6 | 119.7° | 120.0° |
| C13 | C12 | C11 | 118.3° | 119.7° |
| C13 | C12 | H5 | 120.8° | 120.2° |
| C17 | C18 | C19 | 119.3° | 120.3° |
| C18 | C17 | H6 | 119.7° | 119.9° |
| C17 | C18 | H7 | 120.4° | 119.9° |
| C12 | C11 | C19 | 121.3° | 120.0° |
| C12 | C11 | C10 | 119.1° | 120.0° |
| C11 | C12 | H5 | 120.9° | 120.1° |
| C18 | C19 | C11 | 119.9° | 120.2° |
| C19 | C18 | H7 | 120.4° | 119.9° |
| C18 | C19 | H8 | 120.0° | 119.9° |
| C19 | C11 | C10 | 119.6° | 120.0° |
| C11 | C19 | H8 | 120.1° | 120.0° |
| C11 | C10 | N20 | 123.2° | 126.3° |
| C11 | C10 | N09 | 127.8° | 126.3° |
| C10 | N20 | O21 | 108.6° | 110.3° |
| N20 | C10 | N09 | 109.0° | 107.4° |
| N20 | O21 | C08 | 104.4° | 109.9° |
| C10 | N09 | C08 | 107.3° | 105.5° |
| O21 | C08 | N09 | 110.6° | 106.9° |
| O21 | C08 | C07 | 118.7° | 126.6° |
| N09 | C08 | C07 | 130.6° | 126.5° |
| C08 | C07 | C06 | 118.6° | 120.2° |
| C08 | C07 | C02 | 119.2° | 120.2° |
| C06 | C07 | C02 | 122.1° | 119.6° |
| C07 | C06 | C05 | 117.8° | 120.0° |
| C07 | C06 | H4 | 121.1° | 120.0° |
| C07 | C02 | F01 | 117.9° | 120.1° |
| C07 | C02 | C03 | 119.9° | 119.8° |
| C06 | C05 | C04 | 120.5° | 120.2° |
| C06 | C05 | H3 | 119.7° | 119.9° |
| C05 | C06 | H4 | 121.1° | 120.0° |
| F01 | C02 | C03 | 122.1° | 120.1° |
| C02 | C03 | C04 | 118.7° | 120.1° |
| C02 | C03 | H1 | 120.7° | 120.0° |
| C05 | C04 | C03 | 121.0° | 120.3° |
| C05 | C04 | H2 | 119.5° | 119.8° |
| C04 | C05 | H3 | 119.8° | 119.9° |
| C04 | C03 | H1 | 120.7° | 119.9° |
| C03 | C04 | H2 | 119.5° | 119.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O16 | C14 | O15 | C13 | 179.7° | 180.0° |
| O16 | C14 | C13 | C17 | 10.6° | 180.0° |
| O16 | C14 | C13 | C12 | 168.5° | 0.1° |
| O16 | C14 | O15 | H9 | 0.0° | 0.0° |
| O15 | C14 | C13 | C17 | 169.7° | 0.0° |
| O15 | C14 | C13 | C12 | 11.1° | 179.9° |
| C14 | C13 | C17 | C12 | 179.2° | 179.9° |
| C14 | C13 | C17 | C18 | 179.7° | 180.0° |
| C14 | C13 | C12 | C11 | 179.1° | 180.0° |
| C14 | C13 | C12 | H5 | 0.9° | 0.1° |
| C14 | C13 | C17 | H6 | 0.3° | 0.0° |
| C13 | C14 | O15 | H9 | 179.7° | 180.0° |
| C13 | C17 | C18 | H6 | 180.0° | 180.0° |
| C17 | C13 | C12 | C11 | 0.0° | 0.0° |
| C13 | C17 | C18 | C19 | 1.7° | 0.0° |
| C17 | C13 | C12 | H5 | 180.0° | 180.0° |
| C13 | C17 | C18 | H7 | 178.3° | 180.0° |
| C12 | C13 | C17 | C18 | 0.5° | 0.0° |
| C13 | C12 | C11 | H5 | 180.0° | 180.0° |
| C13 | C12 | C11 | C19 | 0.6° | 0.0° |
| C13 | C12 | C11 | C10 | 179.9° | 179.8° |
| C12 | C13 | C17 | H6 | 179.5° | 180.0° |
| C17 | C18 | C19 | H7 | 180.0° | 180.0° |
| C17 | C18 | C19 | C11 | 2.3° | 0.0° |
| C17 | C18 | C19 | H8 | 177.7° | 179.7° |
| C12 | C11 | C19 | C18 | 1.8° | 0.0° |
| C12 | C11 | C19 | C10 | 179.3° | 179.7° |
| C12 | C11 | C10 | N20 | 4.9° | 0.5° |
| C12 | C11 | C10 | N09 | 175.0° | 179.7° |
| C12 | C11 | C19 | H8 | 178.2° | 179.7° |
| C18 | C19 | C11 | H8 | 180.0° | 179.8° |
| C18 | C19 | C11 | C10 | 178.9° | 179.8° |
| C19 | C18 | C17 | H6 | 178.3° | 180.0° |
| C19 | C11 | C10 | N20 | 174.5° | 179.8° |
| C19 | C11 | C10 | N09 | 5.7° | 0.0° |
| C19 | C11 | C12 | H5 | 179.4° | 180.0° |
| C11 | C19 | C18 | H7 | 177.7° | 180.0° |
| C11 | C10 | N20 | N09 | 179.9° | 179.9° |
| C11 | C10 | N20 | O21 | 178.6° | 179.9° |
| C11 | C10 | N09 | C08 | 179.7° | 180.0° |
| C10 | C11 | C12 | H5 | 0.1° | 0.3° |
| C10 | C11 | C19 | H8 | 1.2° | 0.0° |
| C10 | N20 | O21 | C08 | 2.6° | 0.2° |
| N20 | C10 | N09 | C08 | 0.2° | 0.2° |
| O21 | N20 | C10 | N09 | 1.5° | 0.0° |
| N20 | O21 | C08 | N09 | 2.7° | 0.3° |
| N20 | O21 | C08 | C07 | 178.9° | 180.0° |
| C10 | N09 | C08 | O21 | 1.9° | 0.3° |
| C10 | N09 | C08 | C07 | 177.5° | 180.0° |
| O21 | C08 | N09 | C07 | 175.6° | 179.7° |
| O21 | C08 | C07 | C06 | 1.8° | 0.3° |
| O21 | C08 | C07 | C02 | 179.2° | 179.6° |
| N09 | C08 | C07 | C06 | 173.5° | 180.0° |
| N09 | C08 | C07 | C02 | 3.9° | 0.0° |
| C08 | C07 | C06 | C02 | 177.3° | 180.0° |
| C08 | C07 | C06 | C05 | 178.6° | 180.0° |
| C08 | C07 | C02 | F01 | 2.3° | 0.3° |
| C08 | C07 | C02 | C03 | 178.6° | 180.0° |
| C08 | C07 | C06 | H4 | 1.4° | 0.0° |
| C07 | C06 | C05 | H4 | 180.0° | 180.0° |
| C06 | C07 | C02 | F01 | 179.6° | 179.8° |
| C06 | C07 | C02 | C03 | 1.3° | 0.0° |
| C07 | C06 | C05 | C04 | 0.6° | 0.0° |
| C07 | C06 | C05 | H3 | 179.4° | 180.0° |
| C02 | C07 | C06 | C05 | 1.3° | 0.0° |
| C07 | C02 | F01 | C03 | 179.0° | 179.7° |
| C07 | C02 | C03 | C04 | 0.7° | 0.0° |
| C07 | C02 | C03 | H1 | 179.4° | 180.0° |
| C02 | C07 | C06 | H4 | 178.7° | 179.9° |
| C06 | C05 | C04 | H3 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 0.0° | 0.0° |
| C06 | C05 | C04 | H2 | 180.0° | 180.0° |
| F01 | C02 | C03 | C04 | 179.7° | 179.7° |
| F01 | C02 | C03 | H1 | 0.4° | 0.3° |
| C02 | C03 | C04 | C05 | 0.0° | 0.0° |
| C02 | C03 | C04 | H1 | 180.0° | 180.0° |
| C02 | C03 | C04 | H2 | 180.0° | 180.0° |
| C05 | C04 | C03 | H2 | 180.0° | 180.0° |
| C05 | C04 | C03 | H1 | 180.0° | 180.0° |
| C04 | C05 | C06 | H4 | 179.4° | 180.0° |
| C03 | C04 | C05 | H3 | 180.0° | 180.0° |
| H1 | C03 | C04 | H2 | 0.0° | 0.0° |
| H2 | C04 | C05 | H3 | 0.0° | 0.0° |
| H3 | C05 | C06 | H4 | 0.7° | 0.0° |
| H6 | C17 | C18 | H7 | 1.7° | 0.0° |
| H7 | C18 | C19 | H8 | 2.3° | 0.2° |
