UFH
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C02 | C03 | sing | 1.47Å | 1.52Å | |
C04 | C03 | doub | 1.40Å | 1.39Å | Aromatic |
C04 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
C03 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
C05 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
C13 | BR1 | sing | 1.89Å | 1.94Å | |
C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
C06 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
C06 | N07 | sing | 1.40Å | 1.45Å | |
N07 | C11 | sing | 1.37Å | 1.31Å | Aromatic |
N07 | C08 | sing | 1.36Å | 1.34Å | Aromatic |
C11 | C10 | doub | 1.35Å | 1.36Å | Aromatic |
C08 | N09 | doub | 1.30Å | 1.34Å | Aromatic |
C10 | N09 | sing | 1.34Å | 1.32Å | Aromatic |
C02 | H1 | sing | 1.08Å | 1.08Å | |
C04 | H4 | sing | 1.08Å | 1.08Å | |
C05 | H5 | sing | 1.08Å | 1.08Å | |
C08 | H6 | sing | 1.08Å | 1.08Å | |
C10 | H7 | sing | 1.08Å | 1.08Å | |
C11 | H8 | sing | 1.08Å | 1.08Å | |
C12 | H9 | sing | 1.08Å | 1.08Å | |
C02 | O1 | doub | 1.21Å | 1.43Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C02 | C03 | C04 | 121.3° | 120.2° |
C02 | C03 | C13 | 118.0° | 120.1° |
C03 | C02 | H1 | 125.1° | 120.0° |
C03 | C02 | O1 | 109.7° | 120.0° |
C03 | C04 | C05 | 119.6° | 119.9° |
C04 | C03 | C13 | 120.8° | 119.7° |
C03 | C04 | H4 | 120.1° | 120.0° |
C04 | C05 | C06 | 119.6° | 120.2° |
C05 | C04 | H4 | 120.2° | 120.1° |
C04 | C05 | H5 | 120.2° | 119.9° |
C03 | C13 | BR1 | 118.4° | 120.1° |
C03 | C13 | C12 | 120.0° | 119.8° |
C05 | C06 | C12 | 120.5° | 120.2° |
C05 | C06 | N07 | 121.0° | 119.9° |
C06 | C05 | H5 | 120.2° | 119.9° |
BR1 | C13 | C12 | 121.6° | 120.1° |
C13 | C12 | C06 | 119.5° | 120.1° |
C13 | C12 | H9 | 120.2° | 120.0° |
C12 | C06 | N07 | 118.5° | 119.9° |
C06 | C12 | H9 | 120.2° | 119.9° |
C06 | N07 | C11 | 126.2° | 126.5° |
C06 | N07 | C08 | 125.3° | 126.5° |
C11 | N07 | C08 | 108.5° | 107.0° |
N07 | C11 | C10 | 107.8° | 106.9° |
N07 | C11 | H8 | 126.1° | 126.5° |
N07 | C08 | N09 | 108.0° | 108.6° |
N07 | C08 | H6 | 126.0° | 125.7° |
C11 | C10 | N09 | 107.8° | 108.2° |
C11 | C10 | H7 | 126.1° | 125.9° |
C10 | C11 | H8 | 126.1° | 126.6° |
C08 | N09 | C10 | 107.8° | 109.4° |
N09 | C08 | H6 | 126.0° | 125.7° |
N09 | C10 | H7 | 126.1° | 125.9° |
H1 | C02 | O1 | 125.2° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C02 | C03 | C04 | C13 | 179.8° | 179.8° |
C02 | C03 | C04 | C05 | 179.6° | 180.0° |
C02 | C03 | C13 | BR1 | 0.0° | 0.0° |
C02 | C03 | C13 | C12 | 179.6° | 179.8° |
C03 | C02 | H1 | O1 | 180.0° | 179.7° |
C02 | C03 | C04 | H4 | 0.4° | 0.1° |
C03 | C04 | C05 | H4 | 180.0° | 179.9° |
C03 | C04 | C05 | C06 | 0.6° | 0.0° |
C04 | C03 | C13 | BR1 | 179.8° | 179.7° |
C04 | C03 | C13 | C12 | 0.2° | 0.5° |
C04 | C03 | C02 | H1 | 166.8° | 0.3° |
C03 | C04 | C05 | H5 | 179.4° | 180.0° |
C04 | C03 | C02 | O1 | 13.2° | 180.0° |
C05 | C04 | C03 | C13 | 0.3° | 0.2° |
C04 | C05 | C06 | H5 | 180.0° | 180.0° |
C04 | C05 | C06 | C12 | 0.9° | 0.0° |
C04 | C05 | C06 | N07 | 179.9° | 180.0° |
C03 | C13 | BR1 | C12 | 179.6° | 179.8° |
C03 | C13 | C12 | C06 | 0.5° | 0.5° |
C13 | C03 | C02 | H1 | 13.4° | 180.0° |
C13 | C03 | C04 | H4 | 179.7° | 179.8° |
C03 | C13 | C12 | H9 | 179.5° | 179.7° |
C13 | C03 | C02 | O1 | 166.6° | 0.3° |
C05 | C06 | C12 | C13 | 0.8° | 0.2° |
C05 | C06 | C12 | N07 | 179.2° | 180.0° |
C05 | C06 | N07 | C11 | 46.9° | 180.0° |
C05 | C06 | N07 | C08 | 133.3° | 0.1° |
C06 | C05 | C04 | H4 | 179.4° | 179.9° |
C05 | C06 | C12 | H9 | 179.2° | 179.9° |
BR1 | C13 | C12 | C06 | 179.9° | 179.7° |
BR1 | C13 | C12 | H9 | 0.1° | 0.1° |
C13 | C12 | C06 | H9 | 180.0° | 179.8° |
C13 | C12 | C06 | N07 | 179.9° | 179.8° |
C12 | C06 | N07 | C11 | 133.8° | 0.1° |
C12 | C06 | N07 | C08 | 46.0° | 180.0° |
C12 | C06 | C05 | H5 | 179.1° | 180.0° |
C06 | N07 | C11 | C08 | 179.8° | 179.9° |
C06 | N07 | C11 | C10 | 179.9° | 179.7° |
C06 | N07 | C08 | N09 | 179.9° | 179.9° |
N07 | C06 | C05 | H5 | 0.1° | 0.0° |
C06 | N07 | C08 | H6 | 0.0° | 0.3° |
C06 | N07 | C11 | H8 | 0.1° | 0.1° |
N07 | C06 | C12 | H9 | 0.1° | 0.0° |
N07 | C11 | C10 | H8 | 180.0° | 179.8° |
C11 | N07 | C08 | N09 | 0.1° | 0.0° |
N07 | C11 | C10 | N09 | 0.0° | 0.3° |
C11 | N07 | C08 | H6 | 179.9° | 179.8° |
N07 | C11 | C10 | H7 | 180.0° | 180.0° |
C08 | N07 | C11 | C10 | 0.0° | 0.2° |
N07 | C08 | N09 | H6 | 180.0° | 179.8° |
N07 | C08 | N09 | C10 | 0.1° | 0.2° |
C08 | N07 | C11 | H8 | 180.0° | 180.0° |
C11 | C10 | N09 | C08 | 0.1° | 0.3° |
C11 | C10 | N09 | H7 | 180.0° | 179.7° |
C08 | N09 | C10 | H7 | 179.9° | 180.0° |
C10 | N09 | C08 | H6 | 179.8° | 180.0° |
N09 | C10 | C11 | H8 | 180.0° | 179.9° |
H4 | C04 | C05 | H5 | 0.6° | 0.1° |
H7 | C10 | C11 | H8 | 0.0° | 0.2° |