BFE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.52Å | |
| C4 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | N9 | sing | 1.35Å | 1.35Å | |
| C7 | O8 | doub | 1.22Å | 1.26Å | |
| C10 | N9 | sing | 1.47Å | 1.46Å | |
| C10 | C11 | sing | 1.53Å | 1.55Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | S12 | sing | 1.81Å | 1.84Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| S12 | HS12 | sing | 1.35Å | 1.30Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C7 | 123.6° | 120.2° |
| C5 | C4 | C3 | 117.4° | 119.7° |
| C4 | C5 | C6 | 121.1° | 119.8° |
| C4 | C5 | H5 | 119.4° | 120.1° |
| C7 | C4 | C3 | 119.0° | 120.1° |
| C4 | C7 | N9 | 125.1° | 120.0° |
| C4 | C7 | O8 | 115.8° | 119.9° |
| C4 | C3 | C2 | 121.8° | 119.8° |
| C4 | C3 | H3 | 119.1° | 120.1° |
| C5 | C6 | C1 | 120.7° | 120.2° |
| C6 | C5 | H5 | 119.5° | 120.1° |
| C5 | C6 | H6 | 119.7° | 119.9° |
| C6 | C1 | C2 | 118.8° | 120.3° |
| C1 | C6 | H6 | 119.7° | 119.9° |
| C6 | C1 | H1 | 120.6° | 119.9° |
| N9 | C7 | O8 | 119.1° | 120.0° |
| C7 | N9 | C10 | 121.4° | 120.0° |
| C7 | N9 | HN9 | 119.3° | 120.0° |
| N9 | C10 | C11 | 116.6° | 109.4° |
| N9 | C10 | H10 | 107.2° | 109.5° |
| N9 | C10 | H10A | 107.2° | 109.4° |
| C10 | N9 | HN9 | 119.3° | 120.0° |
| C10 | C11 | S12 | 107.1° | 109.4° |
| C11 | C10 | H10 | 107.1° | 109.5° |
| C11 | C10 | H10A | 107.1° | 109.5° |
| C10 | C11 | H11 | 110.3° | 109.5° |
| C10 | C11 | H11A | 110.3° | 109.5° |
| C3 | C2 | C1 | 120.2° | 120.2° |
| C3 | C2 | H2 | 119.9° | 119.9° |
| C2 | C3 | H3 | 119.1° | 120.1° |
| C1 | C2 | H2 | 119.9° | 119.9° |
| C2 | C1 | H1 | 120.6° | 119.8° |
| S12 | C11 | H11 | 110.3° | 109.5° |
| S12 | C11 | H11A | 110.3° | 109.5° |
| C11 | S12 | HS12 | 102.0° | 103.0° |
| H10 | C10 | H10A | 111.7° | 109.5° |
| H11 | C11 | H11A | 108.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C7 | C3 | 178.5° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.3° | 0.0° |
| C5 | C4 | C7 | N9 | 177.7° | 180.0° |
| C5 | C4 | C7 | O8 | 2.0° | 0.0° |
| C5 | C4 | C3 | C2 | 1.2° | 0.0° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| C5 | C4 | C3 | H3 | 178.8° | 180.0° |
| C7 | C4 | C5 | C6 | 179.6° | 180.0° |
| C4 | C7 | N9 | O8 | 179.7° | 180.0° |
| C4 | C7 | N9 | C10 | 167.0° | 180.0° |
| C7 | C4 | C3 | C2 | 179.8° | 179.7° |
| C7 | C4 | C5 | H5 | 0.3° | 0.1° |
| C7 | C4 | C3 | H3 | 0.2° | 0.3° |
| C4 | C7 | N9 | HN9 | 13.0° | 0.1° |
| C3 | C4 | C5 | C6 | 1.1° | 0.3° |
| C3 | C4 | C7 | N9 | 0.8° | 0.3° |
| C3 | C4 | C7 | O8 | 179.5° | 179.7° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.4° | 0.5° |
| C3 | C4 | C5 | H5 | 178.8° | 179.7° |
| C4 | C3 | C2 | H2 | 179.6° | 180.0° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.5° | 0.5° |
| C5 | C6 | C1 | H1 | 179.5° | 180.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.8° |
| C6 | C1 | C2 | H1 | 180.0° | 179.4° |
| C1 | C6 | C5 | H5 | 179.7° | 180.0° |
| C6 | C1 | C2 | H2 | 179.5° | 179.7° |
| C7 | N9 | C10 | HN9 | 180.0° | 179.9° |
| C7 | N9 | C10 | C11 | 71.5° | 180.0° |
| C7 | N9 | C10 | H10 | 48.5° | 60.0° |
| C7 | N9 | C10 | H10A | 168.5° | 60.1° |
| O8 | C7 | N9 | C10 | 12.7° | 0.1° |
| O8 | C7 | N9 | HN9 | 167.2° | 180.0° |
| N9 | C10 | C11 | H10 | 120.0° | 120.0° |
| N9 | C10 | C11 | H10A | 120.0° | 119.9° |
| N9 | C10 | C11 | S12 | 167.5° | 180.0° |
| N9 | C10 | H10 | H10A | 117.1° | 120.0° |
| N9 | C10 | C11 | H11 | 47.5° | 60.0° |
| N9 | C10 | C11 | H11A | 72.5° | 60.0° |
| C10 | C11 | S12 | H11 | 120.0° | 120.0° |
| C10 | C11 | S12 | H11A | 120.0° | 120.0° |
| C11 | C10 | H10 | H10A | 117.0° | 120.0° |
| C11 | C10 | N9 | HN9 | 108.5° | 0.1° |
| C10 | C11 | H11 | H11A | 121.0° | 120.0° |
| C10 | C11 | S12 | HS12 | 180.0° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.5° |
| C3 | C2 | C1 | H1 | 179.5° | 179.8° |
| C2 | C1 | C6 | H6 | 179.5° | 179.5° |
| C1 | C2 | C3 | H3 | 179.6° | 179.5° |
| S12 | C11 | C10 | H10 | 72.5° | 60.0° |
| S12 | C11 | C10 | H10A | 47.5° | 60.0° |
| S12 | C11 | H11 | H11A | 121.0° | 120.0° |
| H5 | C5 | C6 | H6 | 0.3° | 0.0° |
| H6 | C6 | C1 | H1 | 0.5° | 0.1° |
| H10 | C10 | N9 | HN9 | 131.5° | 119.9° |
| H10 | C10 | C11 | H11 | 167.5° | 180.0° |
| H10 | C10 | C11 | H11A | 47.5° | 60.0° |
| H10A | C10 | N9 | HN9 | 11.5° | 120.0° |
| H10A | C10 | C11 | H11 | 72.5° | 60.0° |
| H10A | C10 | C11 | H11A | 167.5° | 180.0° |
| H2 | C2 | C3 | H3 | 0.4° | 0.0° |
| H2 | C2 | C1 | H1 | 0.5° | 0.3° |
| H11 | C11 | S12 | HS12 | 60.0° | 60.0° |
| H11A | C11 | S12 | HS12 | 60.1° | 60.0° |
