9U2
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C83 | S81 | sing | 1.76Å | 1.74Å | Aromatic |
C83 | N81 | doub | 1.29Å | 1.32Å | Aromatic |
S81 | C84 | sing | 1.71Å | 1.75Å | Aromatic |
N81 | C82 | sing | 1.34Å | 1.39Å | Aromatic |
C84 | C82 | doub | 1.37Å | 1.40Å | Aromatic |
C84 | C85 | sing | 1.51Å | 1.53Å | |
C82 | C81 | sing | 1.46Å | 1.50Å | |
CM8 | C85 | sing | 1.53Å | 1.55Å | |
C85 | CM9 | sing | 1.53Å | 1.55Å | |
C81 | O81 | doub | 1.21Å | 1.22Å | |
C81 | H1 | sing | 1.08Å | 1.08Å | |
C85 | H85 | sing | 1.09Å | 1.10Å | |
C83 | H83 | sing | 1.08Å | 1.08Å | |
CM8 | H882 | sing | 1.09Å | 1.10Å | |
CM8 | H883 | sing | 1.09Å | 1.10Å | |
CM8 | H881 | sing | 1.09Å | 1.10Å | |
CM9 | H992 | sing | 1.09Å | 1.10Å | |
CM9 | H993 | sing | 1.09Å | 1.10Å | |
CM9 | H991 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
S81 | C83 | N81 | 115.4° | 109.8° |
C83 | S81 | C84 | 88.1° | 90.7° |
S81 | C83 | H83 | 122.3° | 125.1° |
C83 | N81 | C82 | 112.2° | 116.0° |
N81 | C83 | H83 | 122.3° | 125.1° |
S81 | C84 | C82 | 111.7° | 108.9° |
S81 | C84 | C85 | 118.4° | 125.6° |
N81 | C82 | C84 | 112.5° | 114.6° |
N81 | C82 | C81 | 121.4° | 122.7° |
C82 | C84 | C85 | 129.7° | 125.5° |
C84 | C82 | C81 | 126.2° | 122.7° |
C84 | C85 | CM8 | 113.9° | 109.5° |
C84 | C85 | CM9 | 116.2° | 109.4° |
C84 | C85 | H85 | 104.4° | 109.5° |
C82 | C81 | O81 | 124.5° | 120.0° |
C82 | C81 | H1 | 117.7° | 120.0° |
CM8 | C85 | CM9 | 112.5° | 109.4° |
CM8 | C85 | H85 | 104.2° | 109.5° |
C85 | CM8 | H882 | 109.5° | 109.4° |
C85 | CM8 | H883 | 109.5° | 109.5° |
C85 | CM8 | H881 | 109.5° | 109.5° |
CM9 | C85 | H85 | 104.2° | 109.5° |
C85 | CM9 | H992 | 109.5° | 109.4° |
C85 | CM9 | H993 | 109.5° | 109.5° |
C85 | CM9 | H991 | 109.5° | 109.5° |
O81 | C81 | H1 | 117.7° | 120.0° |
H882 | CM8 | H883 | 109.5° | 109.5° |
H882 | CM8 | H881 | 109.5° | 109.5° |
H883 | CM8 | H881 | 109.4° | 109.5° |
H992 | CM9 | H993 | 109.5° | 109.5° |
H992 | CM9 | H991 | 109.5° | 109.4° |
H993 | CM9 | H991 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
S81 | C83 | N81 | H83 | 180.0° | 179.7° |
S81 | C83 | N81 | C82 | 0.6° | 0.5° |
C83 | S81 | C84 | C82 | 0.4° | 0.0° |
C83 | S81 | C84 | C85 | 176.4° | 179.9° |
N81 | C83 | S81 | C84 | 0.1° | 0.3° |
C83 | N81 | C82 | C84 | 0.9° | 0.5° |
C83 | N81 | C82 | C81 | 178.0° | 179.7° |
S81 | C84 | C82 | N81 | 0.8° | 0.2° |
S81 | C84 | C82 | C85 | 175.4° | 179.9° |
S81 | C84 | C82 | C81 | 178.0° | 180.0° |
S81 | C84 | C85 | CM8 | 107.6° | 59.9° |
S81 | C84 | C85 | CM9 | 119.4° | 60.0° |
S81 | C84 | C85 | H85 | 5.4° | 180.0° |
C84 | S81 | C83 | H83 | 179.9° | 180.0° |
N81 | C82 | C84 | C81 | 178.8° | 179.8° |
N81 | C82 | C84 | C85 | 176.2° | 179.7° |
N81 | C82 | C81 | O81 | 179.6° | 0.3° |
N81 | C82 | C81 | H1 | 0.4° | 179.9° |
C82 | N81 | C83 | H83 | 179.4° | 179.8° |
C82 | C84 | C85 | CM8 | 67.6° | 120.0° |
C82 | C84 | C85 | CM9 | 65.4° | 120.1° |
C84 | C82 | C81 | O81 | 1.7° | 180.0° |
C84 | C82 | C81 | H1 | 178.3° | 0.2° |
C82 | C84 | C85 | H85 | 179.5° | 0.1° |
C85 | C84 | C82 | C81 | 2.6° | 0.1° |
C84 | C85 | CM8 | CM9 | 134.8° | 119.9° |
C84 | C85 | CM8 | H85 | 113.1° | 120.1° |
C84 | C85 | CM9 | H85 | 114.1° | 120.0° |
C84 | C85 | CM8 | H882 | 180.0° | 60.1° |
C84 | C85 | CM8 | H883 | 60.0° | 60.0° |
C84 | C85 | CM8 | H881 | 60.0° | 180.0° |
C84 | C85 | CM9 | H992 | 180.0° | 60.0° |
C84 | C85 | CM9 | H993 | 60.0° | 180.0° |
C84 | C85 | CM9 | H991 | 60.0° | 60.0° |
C82 | C81 | O81 | H1 | 180.0° | 179.8° |
CM8 | C85 | CM9 | H85 | 112.2° | 120.0° |
C85 | CM8 | H882 | H883 | 120.0° | 120.0° |
C85 | CM8 | H882 | H881 | 120.0° | 120.0° |
C85 | CM8 | H883 | H881 | 120.0° | 120.0° |
CM8 | C85 | CM9 | H992 | 46.3° | 180.0° |
CM8 | C85 | CM9 | H993 | 166.3° | 60.0° |
CM8 | C85 | CM9 | H991 | 73.7° | 60.0° |
CM9 | C85 | CM8 | H882 | 45.2° | 180.0° |
CM9 | C85 | CM8 | H883 | 74.8° | 60.0° |
CM9 | C85 | CM8 | H881 | 165.2° | 60.0° |
C85 | CM9 | H992 | H993 | 120.0° | 120.0° |
C85 | CM9 | H992 | H991 | 120.0° | 120.0° |
C85 | CM9 | H993 | H991 | 120.0° | 120.1° |
H85 | C85 | CM8 | H882 | 66.9° | 60.0° |
H85 | C85 | CM8 | H883 | 173.0° | 180.0° |
H85 | C85 | CM8 | H881 | 53.1° | 60.0° |
H85 | C85 | CM9 | H992 | 65.9° | 60.0° |
H85 | C85 | CM9 | H993 | 54.1° | 60.0° |
H85 | C85 | CM9 | H991 | 174.1° | 180.0° |
H882 | CM8 | H883 | H881 | 120.0° | 120.0° |
H992 | CM9 | H993 | H991 | 120.0° | 119.9° |