BFA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C5 | sing | 1.89Å | 1.89Å | |
| C4 | C3 | doub | 1.39Å | 1.35Å | Aromatic |
| C4 | C12 | sing | 1.46Å | 2.49Å | Aromatic |
| C4 | CD1 | sing | 1.47Å | 4.34Å | |
| C3 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C2 | C1 | doub | 1.36Å | 1.36Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C1 | C11 | sing | 1.41Å | 2.46Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| N9 | C11 | doub | 1.33Å | 1.36Å | Aromatic |
| N9 | C13 | sing | 1.33Å | 1.37Å | Aromatic |
| C8 | C7 | doub | 1.36Å | 1.41Å | Aromatic |
| C8 | C13 | sing | 1.41Å | 2.75Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C7 | C6 | sing | 1.40Å | 1.36Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C6 | C5 | doub | 1.36Å | 2.77Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C5 | C14 | sing | 1.41Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.47Å | 1.45Å | Aromatic |
| C12 | N10 | doub | 1.33Å | 1.36Å | Aromatic |
| C13 | C14 | doub | 1.47Å | 1.43Å | Aromatic |
| C14 | N10 | sing | 1.33Å | 1.35Å | Aromatic |
| CD1 | OD1 | doub | 1.22Å | 1.23Å | |
| CD1 | ND1 | sing | 1.35Å | 1.32Å | |
| ND1 | CD2 | sing | 1.46Å | 1.45Å | |
| ND1 | HN1 | sing | 0.97Å | 1.02Å | |
| CD2 | CD3 | sing | 1.53Å | 1.52Å | |
| CD2 | HD21 | sing | 1.09Å | 1.12Å | |
| CD2 | HD22 | sing | 1.09Å | 1.11Å | |
| CD3 | ND2 | sing | 1.47Å | 1.47Å | |
| CD3 | HD31 | sing | 1.09Å | 1.12Å | |
| CD3 | HD32 | sing | 1.09Å | 1.12Å | |
| ND2 | CD7 | sing | 1.47Å | 1.49Å | |
| ND2 | CD8 | sing | 1.47Å | 1.46Å | |
| CD7 | HD71 | sing | 1.09Å | 1.11Å | |
| CD7 | HD72 | sing | 1.09Å | 1.12Å | |
| CD7 | HD73 | sing | 1.09Å | 1.12Å | |
| CD8 | HD81 | sing | 1.09Å | 1.11Å | |
| CD8 | HD82 | sing | 1.09Å | 1.12Å | |
| CD8 | HD83 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C5 | C6 | 179.7° | 120.2° |
| BR | C5 | C14 | 117.7° | 120.2° |
| C3 | C4 | C12 | 89.3° | 118.5° |
| C3 | C4 | CD1 | 58.7° | 120.7° |
| C4 | C3 | C2 | 121.0° | 121.3° |
| C4 | C3 | H3 | 117.5° | 119.3° |
| C12 | C4 | CD1 | 30.7° | 120.7° |
| C4 | C12 | C11 | 28.7° | 118.3° |
| C4 | C12 | N10 | 146.6° | 121.2° |
| C4 | CD1 | OD1 | 122.9° | 120.0° |
| C4 | CD1 | ND1 | 115.9° | 120.0° |
| C2 | C3 | H3 | 121.5° | 119.3° |
| C3 | C2 | C1 | 122.5° | 122.6° |
| C3 | C2 | H2 | 120.5° | 118.8° |
| C1 | C2 | H2 | 117.0° | 118.7° |
| C2 | C1 | C11 | 87.4° | 120.5° |
| C2 | C1 | H1 | 121.0° | 119.8° |
| C11 | C1 | H1 | 151.6° | 119.7° |
| C1 | C11 | N9 | 152.7° | 121.1° |
| C1 | C11 | C12 | 31.7° | 118.8° |
| C11 | N9 | C13 | 120.2° | 119.6° |
| N9 | C11 | C12 | 121.1° | 120.1° |
| N9 | C13 | C8 | 179.5° | 121.1° |
| N9 | C13 | C14 | 118.7° | 120.2° |
| C7 | C8 | C13 | 61.0° | 119.6° |
| C7 | C8 | H8 | 138.8° | 120.2° |
| C8 | C7 | C6 | 118.2° | 121.7° |
| C8 | C7 | H7 | 122.8° | 119.2° |
| C13 | C8 | H8 | 160.3° | 120.2° |
| C8 | C13 | C14 | 60.8° | 118.7° |
| C6 | C7 | H7 | 119.0° | 119.1° |
| C7 | C6 | C5 | 60.6° | 121.7° |
| C7 | C6 | H6 | 138.4° | 119.1° |
| C5 | C6 | H6 | 161.1° | 119.2° |
| C6 | C5 | C14 | 62.6° | 119.6° |
| C5 | C14 | C13 | 116.4° | 118.7° |
| C5 | C14 | N10 | 122.4° | 121.1° |
| C11 | C12 | N10 | 117.9° | 120.5° |
| C12 | N10 | C14 | 121.0° | 119.4° |
| C13 | C14 | N10 | 121.2° | 120.2° |
| OD1 | CD1 | ND1 | 119.6° | 120.0° |
| CD1 | ND1 | CD2 | 125.2° | 120.0° |
| CD1 | ND1 | HN1 | 112.2° | 120.0° |
| CD2 | ND1 | HN1 | 122.6° | 120.0° |
| ND1 | CD2 | CD3 | 110.2° | 109.5° |
| ND1 | CD2 | HD21 | 111.9° | 109.5° |
| ND1 | CD2 | HD22 | 111.9° | 109.5° |
| CD3 | CD2 | HD21 | 112.0° | 109.5° |
| CD3 | CD2 | HD22 | 111.9° | 109.5° |
| CD2 | CD3 | ND2 | 111.8° | 109.5° |
| CD2 | CD3 | HD31 | 111.3° | 109.5° |
| CD2 | CD3 | HD32 | 111.3° | 109.5° |
| HD21 | CD2 | HD22 | 98.5° | 109.4° |
| ND2 | CD3 | HD31 | 111.4° | 109.5° |
| ND2 | CD3 | HD32 | 111.4° | 109.5° |
| CD3 | ND2 | CD7 | 109.3° | 106.7° |
| CD3 | ND2 | CD8 | 109.4° | 106.7° |
| HD31 | CD3 | HD32 | 99.0° | 109.4° |
| CD7 | ND2 | CD8 | 109.9° | 106.7° |
| ND2 | CD7 | HD71 | 109.2° | 109.4° |
| ND2 | CD7 | HD72 | 112.3° | 109.5° |
| ND2 | CD7 | HD73 | 112.3° | 109.5° |
| ND2 | CD8 | HD81 | 109.4° | 109.5° |
| ND2 | CD8 | HD82 | 112.2° | 109.5° |
| ND2 | CD8 | HD83 | 112.2° | 109.5° |
| HD71 | CD7 | HD72 | 112.3° | 109.4° |
| HD71 | CD7 | HD73 | 112.3° | 109.4° |
| HD72 | CD7 | HD73 | 98.1° | 109.5° |
| HD81 | CD8 | HD82 | 112.2° | 109.4° |
| HD81 | CD8 | HD83 | 112.3° | 109.5° |
| HD82 | CD8 | HD83 | 98.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C5 | C6 | C7 | 12.3° | 180.0° |
| BR | C5 | C6 | C14 | 167.9° | 180.0° |
| BR | C5 | C6 | H6 | 167.8° | 0.0° |
| BR | C5 | C14 | C13 | 179.9° | 180.0° |
| BR | C5 | C14 | N10 | 0.1° | 0.0° |
| C3 | C4 | C12 | CD1 | 0.1° | 179.7° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.0° | 0.1° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C3 | C4 | C12 | C11 | 180.0° | 0.5° |
| C3 | C4 | C12 | N10 | 179.9° | 179.6° |
| C3 | C4 | CD1 | OD1 | 150.1° | 180.0° |
| C3 | C4 | CD1 | ND1 | 15.5° | 0.0° |
| C12 | C4 | C3 | C2 | 0.0° | 0.2° |
| C12 | C4 | C3 | H3 | 179.9° | 179.8° |
| C4 | C12 | C11 | C1 | 0.1° | 0.5° |
| C4 | C12 | C11 | N9 | 179.8° | 179.7° |
| C4 | C12 | C11 | N10 | 179.9° | 179.1° |
| C4 | C12 | N10 | C14 | 0.2° | 179.7° |
| C12 | C4 | CD1 | OD1 | 29.8° | 0.2° |
| C12 | C4 | CD1 | ND1 | 164.6° | 179.7° |
| CD1 | C4 | C3 | C2 | 0.0° | 180.0° |
| CD1 | C4 | C3 | H3 | 180.0° | 0.1° |
| CD1 | C4 | C12 | C11 | 179.9° | 179.8° |
| CD1 | C4 | C12 | N10 | 180.0° | 0.6° |
| C4 | CD1 | OD1 | ND1 | 165.1° | 179.9° |
| C4 | CD1 | ND1 | CD2 | 60.2° | 180.0° |
| C4 | CD1 | ND1 | HN1 | 119.8° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | C11 | 0.0° | 0.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| H3 | C3 | C2 | C1 | 180.0° | 179.9° |
| H3 | C3 | C2 | H2 | 0.0° | 0.0° |
| C2 | C1 | C11 | H1 | 179.9° | 180.0° |
| C2 | C1 | C11 | N9 | 179.6° | 179.9° |
| C2 | C1 | C11 | C12 | 179.9° | 0.3° |
| H2 | C2 | C1 | C11 | 179.9° | 179.9° |
| H2 | C2 | C1 | H1 | 0.0° | 0.0° |
| C1 | C11 | N9 | C12 | 0.2° | 179.8° |
| C1 | C11 | N9 | C13 | 0.5° | 180.0° |
| C1 | C11 | C12 | N10 | 180.0° | 179.7° |
| H1 | C1 | C11 | N9 | 0.3° | 0.0° |
| H1 | C1 | C11 | C12 | 0.0° | 179.8° |
| C11 | N9 | C13 | C8 | 11.0° | 180.0° |
| N9 | C11 | C12 | N10 | 0.1° | 0.6° |
| C11 | N9 | C13 | C14 | 0.3° | 0.1° |
| N9 | C13 | C8 | C7 | 169.2° | 180.0° |
| N9 | C13 | C8 | C14 | 10.7° | 179.9° |
| N9 | C13 | C8 | H8 | 10.7° | 0.1° |
| N9 | C13 | C14 | C5 | 179.9° | 180.0° |
| C13 | N9 | C11 | C12 | 0.4° | 0.2° |
| N9 | C13 | C14 | N10 | 0.1° | 0.0° |
| C7 | C8 | C13 | H8 | 180.0° | 179.9° |
| C8 | C7 | C6 | H7 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.0° | 0.1° |
| C8 | C7 | C6 | H6 | 180.0° | 179.9° |
| C7 | C8 | C13 | C14 | 179.9° | 0.1° |
| C13 | C8 | C7 | C6 | 0.1° | 0.1° |
| C13 | C8 | C7 | H7 | 179.9° | 180.0° |
| C8 | C13 | C14 | C5 | 0.1° | 0.0° |
| C8 | C13 | C14 | N10 | 180.0° | 180.0° |
| H8 | C8 | C7 | C6 | 180.0° | 180.0° |
| H8 | C8 | C7 | H7 | 0.1° | 0.1° |
| H8 | C8 | C13 | C14 | 0.0° | 180.0° |
| C7 | C6 | C5 | H6 | 179.9° | 180.0° |
| C7 | C6 | C5 | C14 | 179.9° | 0.0° |
| H7 | C7 | C6 | C5 | 179.9° | 180.0° |
| H7 | C7 | C6 | H6 | 0.0° | 0.1° |
| C6 | C5 | C14 | C13 | 0.0° | 0.0° |
| C6 | C5 | C14 | N10 | 180.0° | 180.0° |
| H6 | C6 | C5 | C14 | 0.0° | 180.0° |
| C5 | C14 | N10 | C12 | 179.8° | 179.7° |
| C5 | C14 | C13 | N10 | 180.0° | 180.0° |
| C11 | C12 | N10 | C14 | 0.1° | 0.6° |
| C12 | N10 | C14 | C13 | 0.1° | 0.3° |
| OD1 | CD1 | ND1 | CD2 | 133.7° | 0.0° |
| OD1 | CD1 | ND1 | HN1 | 46.3° | 179.9° |
| CD1 | ND1 | CD2 | HN1 | 180.0° | 180.0° |
| CD1 | ND1 | CD2 | CD3 | 82.4° | 180.0° |
| CD1 | ND1 | CD2 | HD21 | 42.8° | 60.0° |
| CD1 | ND1 | CD2 | HD22 | 152.3° | 59.9° |
| ND1 | CD2 | CD3 | HD21 | 125.2° | 120.0° |
| ND1 | CD2 | CD3 | HD22 | 125.2° | 120.0° |
| ND1 | CD2 | HD21 | HD22 | 117.8° | 119.9° |
| ND1 | CD2 | CD3 | ND2 | 174.1° | 180.0° |
| ND1 | CD2 | CD3 | HD31 | 60.6° | 60.0° |
| ND1 | CD2 | CD3 | HD32 | 48.8° | 60.0° |
| HN1 | ND1 | CD2 | CD3 | 97.6° | 0.0° |
| HN1 | ND1 | CD2 | HD21 | 137.1° | 120.0° |
| HN1 | ND1 | CD2 | HD22 | 27.7° | 120.1° |
| CD3 | CD2 | HD21 | HD22 | 117.9° | 120.0° |
| CD2 | CD3 | ND2 | HD31 | 125.3° | 120.0° |
| CD2 | CD3 | ND2 | HD32 | 125.3° | 120.0° |
| CD2 | CD3 | HD31 | HD32 | 117.2° | 120.0° |
| CD2 | CD3 | ND2 | CD7 | 86.9° | 180.0° |
| CD2 | CD3 | ND2 | CD8 | 33.5° | 66.2° |
| HD21 | CD2 | CD3 | ND2 | 48.9° | 60.0° |
| HD21 | CD2 | CD3 | HD31 | 174.2° | 180.0° |
| HD21 | CD2 | CD3 | HD32 | 76.4° | 60.1° |
| HD22 | CD2 | CD3 | ND2 | 60.7° | 60.0° |
| HD22 | CD2 | CD3 | HD31 | 64.6° | 60.1° |
| HD22 | CD2 | CD3 | HD32 | 174.0° | 180.0° |
| ND2 | CD3 | HD31 | HD32 | 117.3° | 120.0° |
| CD3 | ND2 | CD7 | CD8 | 120.1° | 113.8° |
| CD3 | ND2 | CD7 | HD71 | 180.0° | 180.0° |
| CD3 | ND2 | CD7 | HD72 | 54.7° | 60.1° |
| CD3 | ND2 | CD7 | HD73 | 54.7° | 60.1° |
| CD3 | ND2 | CD8 | HD81 | 180.0° | 66.2° |
| CD3 | ND2 | CD8 | HD82 | 54.7° | 173.8° |
| CD3 | ND2 | CD8 | HD83 | 54.7° | 53.8° |
| HD31 | CD3 | ND2 | CD7 | 38.4° | 60.0° |
| HD31 | CD3 | ND2 | CD8 | 158.7° | 53.8° |
| HD32 | CD3 | ND2 | CD7 | 147.8° | 60.0° |
| HD32 | CD3 | ND2 | CD8 | 91.8° | 173.8° |
| ND2 | CD7 | HD71 | HD72 | 125.3° | 120.0° |
| ND2 | CD7 | HD71 | HD73 | 125.2° | 120.0° |
| ND2 | CD7 | HD72 | HD73 | 118.2° | 120.1° |
| CD7 | ND2 | CD8 | HD81 | 60.1° | 180.0° |
| CD7 | ND2 | CD8 | HD82 | 174.7° | 60.1° |
| CD7 | ND2 | CD8 | HD83 | 65.3° | 60.0° |
| CD8 | ND2 | CD7 | HD71 | 59.9° | 66.2° |
| CD8 | ND2 | CD7 | HD72 | 65.4° | 173.8° |
| CD8 | ND2 | CD7 | HD73 | 174.8° | 53.7° |
| ND2 | CD8 | HD81 | HD82 | 125.2° | 120.0° |
| ND2 | CD8 | HD81 | HD83 | 125.3° | 120.0° |
| ND2 | CD8 | HD82 | HD83 | 118.1° | 120.1° |
| HD71 | CD7 | HD72 | HD73 | 118.3° | 119.9° |
| HD81 | CD8 | HD82 | HD83 | 118.2° | 119.9° |
