FBA
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
C1 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
C1 | C | sing | 1.51Å | 1.51Å | |
C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.10Å | |
C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.10Å | |
C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
C4 | F | sing | 1.35Å | 1.39Å | |
C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.10Å | |
C6 | H6 | sing | 1.08Å | 1.10Å | |
C | N | sing | 1.47Å | 1.42Å | |
C | H1 | sing | 1.09Å | 1.12Å | |
C | H2A | sing | 1.09Å | 1.11Å | |
N | HN1 | sing | 1.01Å | 1.05Å | |
N | HN2 | sing | 1.01Å | 1.04Å | |
N | HN3 | sing | 1.01Å | 1.04Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 119.9° | 120.0° |
C2 | C1 | C | 121.5° | 120.0° |
C1 | C2 | C3 | 120.3° | 120.0° |
C1 | C2 | H2 | 119.8° | 120.0° |
C6 | C1 | C | 118.6° | 120.0° |
C1 | C6 | C5 | 121.0° | 120.0° |
C1 | C6 | H6 | 119.1° | 120.0° |
C1 | C | N | 110.9° | 109.5° |
C1 | C | H1 | 111.7° | 109.5° |
C1 | C | H2A | 111.7° | 109.5° |
C3 | C2 | H2 | 119.9° | 119.9° |
C2 | C3 | C4 | 119.1° | 119.9° |
C2 | C3 | H3 | 120.2° | 120.0° |
C4 | C3 | H3 | 120.7° | 120.0° |
C3 | C4 | C5 | 120.9° | 120.0° |
C3 | C4 | F | 119.9° | 120.0° |
C5 | C4 | F | 119.2° | 120.1° |
C4 | C5 | C6 | 118.9° | 120.0° |
C4 | C5 | H5 | 120.6° | 120.0° |
C6 | C5 | H5 | 120.5° | 120.0° |
C5 | C6 | H6 | 119.9° | 120.0° |
N | C | H1 | 111.7° | 109.5° |
N | C | H2A | 111.7° | 109.5° |
C | N | HN1 | 112.8° | 109.5° |
C | N | HN2 | 111.1° | 109.5° |
C | N | HN3 | 107.0° | 109.5° |
H1 | C | H2A | 98.7° | 109.5° |
HN1 | N | HN2 | 112.3° | 109.5° |
HN1 | N | HN3 | 104.8° | 109.5° |
HN2 | N | HN3 | 108.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | C | 179.4° | 179.6° |
C1 | C2 | C3 | H2 | 180.0° | 179.9° |
C1 | C2 | C3 | C4 | 0.6° | 0.1° |
C1 | C2 | C3 | H3 | 179.5° | 179.9° |
C2 | C1 | C6 | C5 | 0.2° | 0.6° |
C2 | C1 | C6 | H6 | 179.8° | 180.0° |
C2 | C1 | C | N | 50.6° | 90.0° |
C2 | C1 | C | H1 | 74.7° | 29.9° |
C2 | C1 | C | H2A | 175.9° | 150.0° |
C6 | C1 | C2 | C3 | 0.3° | 0.4° |
C6 | C1 | C2 | H2 | 179.7° | 179.7° |
C1 | C6 | C5 | C4 | 0.4° | 0.6° |
C1 | C6 | C5 | H6 | 179.9° | 179.4° |
C1 | C6 | C5 | H5 | 179.5° | 179.7° |
C6 | C1 | C | N | 130.0° | 90.3° |
C6 | C1 | C | H1 | 104.7° | 149.7° |
C6 | C1 | C | H2A | 4.7° | 29.7° |
C | C1 | C2 | C3 | 179.7° | 180.0° |
C | C1 | C2 | H2 | 0.3° | 0.1° |
C | C1 | C6 | C5 | 179.2° | 179.7° |
C | C1 | C6 | H6 | 0.8° | 0.3° |
C1 | C | N | H1 | 125.2° | 120.0° |
C1 | C | N | H2A | 125.3° | 120.0° |
C1 | C | H1 | H2A | 117.6° | 120.0° |
C1 | C | N | HN1 | 59.3° | 180.0° |
C1 | C | N | HN2 | 67.7° | 60.0° |
C1 | C | N | HN3 | 174.0° | 60.0° |
C2 | C3 | C4 | H3 | 179.9° | 179.9° |
C2 | C3 | C4 | C5 | 0.4° | 0.1° |
C2 | C3 | C4 | F | 178.2° | 180.0° |
H2 | C2 | C3 | C4 | 179.4° | 180.0° |
H2 | C2 | C3 | H3 | 0.6° | 0.1° |
C3 | C4 | C5 | F | 178.7° | 180.0° |
C3 | C4 | C5 | C6 | 0.1° | 0.3° |
C3 | C4 | C5 | H5 | 179.9° | 179.9° |
H3 | C3 | C4 | C5 | 179.6° | 180.0° |
H3 | C3 | C4 | F | 1.7° | 0.0° |
C4 | C5 | C6 | H5 | 180.0° | 179.7° |
C4 | C5 | C6 | H6 | 179.6° | 180.0° |
F | C4 | C5 | C6 | 178.8° | 179.7° |
F | C4 | C5 | H5 | 1.2° | 0.0° |
H5 | C5 | C6 | H6 | 0.4° | 0.3° |
N | C | H1 | H2A | 117.6° | 120.0° |
C | N | HN1 | HN2 | 126.4° | 120.0° |
C | N | HN1 | HN3 | 116.0° | 120.0° |
C | N | HN2 | HN3 | 117.3° | 120.0° |
H1 | C | N | HN1 | 65.9° | 60.0° |
H1 | C | N | HN2 | 167.0° | 180.0° |
H1 | C | N | HN3 | 48.8° | 60.0° |
H2A | C | N | HN1 | 175.4° | 60.0° |
H2A | C | N | HN2 | 57.5° | 60.0° |
H2A | C | N | HN3 | 60.7° | 180.0° |
HN1 | N | HN2 | HN3 | 115.3° | 120.0° |