OO1
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C55 | C54 | sing | 1.51Å | 1.51Å | |
C54 | C53 | doub | 1.38Å | 1.39Å | Aromatic |
C54 | C56 | sing | 1.38Å | 1.38Å | Aromatic |
C53 | C52 | sing | 1.38Å | 1.39Å | Aromatic |
C56 | C57 | doub | 1.38Å | 1.41Å | Aromatic |
C52 | C51 | doub | 1.39Å | 1.38Å | Aromatic |
C57 | C51 | sing | 1.39Å | 1.40Å | Aromatic |
C51 | N50 | sing | 1.40Å | 1.44Å | |
N50 | C48 | sing | 1.35Å | 1.41Å | |
O49 | C48 | doub | 1.22Å | 1.22Å | |
N50 | H2 | sing | 0.97Å | 1.00Å | |
C52 | H3 | sing | 1.08Å | 1.08Å | |
C53 | H4 | sing | 1.08Å | 1.08Å | |
C55 | H5 | sing | 1.09Å | 1.10Å | |
C55 | H6 | sing | 1.09Å | 1.10Å | |
C55 | H7 | sing | 1.09Å | 1.10Å | |
C56 | H8 | sing | 1.08Å | 1.08Å | |
C57 | H9 | sing | 1.08Å | 1.08Å | |
C48 | O1 | sing | 1.35Å | 1.43Å | |
O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C55 | C54 | C53 | 119.2° | 120.0° |
C55 | C54 | C56 | 120.0° | 119.9° |
C54 | C55 | H5 | 109.5° | 109.4° |
C54 | C55 | H6 | 109.5° | 109.5° |
C54 | C55 | H7 | 109.5° | 109.5° |
C53 | C54 | C56 | 120.8° | 120.1° |
C54 | C53 | C52 | 120.6° | 120.1° |
C54 | C53 | H4 | 119.7° | 120.0° |
C54 | C56 | C57 | 119.2° | 120.1° |
C54 | C56 | H8 | 120.4° | 120.0° |
C53 | C52 | C51 | 118.6° | 119.9° |
C53 | C52 | H3 | 120.7° | 120.1° |
C52 | C53 | H4 | 119.7° | 120.0° |
C56 | C57 | C51 | 119.1° | 119.9° |
C57 | C56 | H8 | 120.4° | 119.9° |
C56 | C57 | H9 | 120.4° | 120.0° |
C52 | C51 | C57 | 121.6° | 119.9° |
C52 | C51 | N50 | 119.8° | 120.0° |
C51 | C52 | H3 | 120.7° | 120.0° |
C57 | C51 | N50 | 118.3° | 120.1° |
C51 | C57 | H9 | 120.5° | 120.1° |
C51 | N50 | C48 | 124.5° | 120.0° |
C51 | N50 | H2 | 117.8° | 120.0° |
N50 | C48 | O49 | 122.6° | 120.0° |
C48 | N50 | H2 | 117.7° | 120.0° |
N50 | C48 | O1 | 112.7° | 120.0° |
O49 | C48 | O1 | 124.6° | 120.0° |
H5 | C55 | H6 | 109.5° | 109.5° |
H5 | C55 | H7 | 109.5° | 109.5° |
H6 | C55 | H7 | 109.5° | 109.5° |
C48 | O1 | H1 | 109.5° | 117.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C55 | C54 | C53 | C56 | 179.3° | 180.0° |
C55 | C54 | C53 | C52 | 180.0° | 180.0° |
C55 | C54 | C56 | C57 | 179.7° | 179.8° |
C55 | C54 | C53 | H4 | 0.0° | 0.0° |
C54 | C55 | H5 | H6 | 120.0° | 120.0° |
C54 | C55 | H5 | H7 | 120.0° | 120.0° |
C54 | C55 | H6 | H7 | 120.0° | 120.0° |
C55 | C54 | C56 | H8 | 0.3° | 0.0° |
C54 | C53 | C52 | H4 | 180.0° | 179.9° |
C53 | C54 | C56 | C57 | 1.0° | 0.3° |
C54 | C53 | C52 | C51 | 1.6° | 0.0° |
C54 | C53 | C52 | H3 | 178.4° | 180.0° |
C53 | C54 | C55 | H5 | 89.7° | 90.0° |
C53 | C54 | C55 | H6 | 150.3° | 150.0° |
C53 | C54 | C55 | H7 | 30.4° | 30.0° |
C53 | C54 | C56 | H8 | 179.0° | 180.0° |
C56 | C54 | C53 | C52 | 0.7° | 0.0° |
C54 | C56 | C57 | H8 | 180.0° | 179.7° |
C54 | C56 | C57 | C51 | 2.2° | 0.5° |
C56 | C54 | C53 | H4 | 179.3° | 179.9° |
C56 | C54 | C55 | H5 | 89.6° | 90.0° |
C56 | C54 | C55 | H6 | 30.4° | 30.0° |
C56 | C54 | C55 | H7 | 150.3° | 150.0° |
C54 | C56 | C57 | H9 | 177.8° | 180.0° |
C53 | C52 | C51 | H3 | 180.0° | 180.0° |
C53 | C52 | C51 | C57 | 2.8° | 0.2° |
C53 | C52 | C51 | N50 | 176.5° | 180.0° |
C56 | C57 | C51 | C52 | 3.1° | 0.5° |
C56 | C57 | C51 | H9 | 180.0° | 179.5° |
C56 | C57 | C51 | N50 | 176.9° | 179.7° |
C52 | C51 | C57 | N50 | 173.7° | 179.8° |
C52 | C51 | N50 | C48 | 132.6° | 35.1° |
C52 | C51 | N50 | H2 | 47.4° | 144.9° |
C51 | C52 | C53 | H4 | 178.4° | 180.0° |
C52 | C51 | C57 | H9 | 176.8° | 180.0° |
C57 | C51 | N50 | C48 | 53.6° | 145.1° |
C57 | C51 | N50 | H2 | 126.4° | 34.8° |
C57 | C51 | C52 | H3 | 177.2° | 179.8° |
C51 | C57 | C56 | H8 | 177.8° | 179.8° |
C51 | N50 | C48 | H2 | 180.0° | 179.9° |
C51 | N50 | C48 | O49 | 4.7° | 5.0° |
N50 | C51 | C52 | H3 | 3.5° | 0.0° |
N50 | C51 | C57 | H9 | 3.1° | 0.2° |
C51 | N50 | C48 | O1 | 177.3° | 175.4° |
N50 | C48 | O49 | O1 | 177.8° | 179.6° |
N50 | C48 | O1 | H1 | 178.0° | 179.7° |
O49 | C48 | N50 | H2 | 175.4° | 175.1° |
O49 | C48 | O1 | H1 | 0.0° | 0.0° |
H2 | N50 | C48 | O1 | 2.7° | 4.5° |
H3 | C52 | C53 | H4 | 1.6° | 0.0° |
H5 | C55 | H6 | H7 | 120.0° | 120.0° |
H8 | C56 | C57 | H9 | 2.2° | 0.2° |