CIT
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | O1 | doub | 1.21Å | 1.10Å | |
C1 | O2 | sing | 1.34Å | 1.19Å | |
C1 | C2 | sing | 1.51Å | 1.55Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
C2 | C3 | sing | 1.53Å | 1.56Å | |
C2 | H21 | sing | 1.09Å | 1.12Å | |
C2 | H22 | sing | 1.09Å | 1.11Å | |
C3 | O7 | sing | 1.43Å | 1.46Å | |
C3 | C4 | sing | 1.53Å | 1.55Å | |
C3 | C6 | sing | 1.51Å | 1.51Å | |
O7 | HO7 | sing | 0.97Å | 0.95Å | |
C4 | C5 | sing | 1.51Å | 1.51Å | |
C4 | H41 | sing | 1.09Å | 1.11Å | |
C4 | H42 | sing | 1.09Å | 1.11Å | |
C5 | O3 | doub | 1.21Å | 1.33Å | |
C5 | O4 | sing | 1.34Å | 1.20Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
C6 | O5 | doub | 1.21Å | 1.28Å | |
C6 | O6 | sing | 1.34Å | 1.27Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | O2 | 129.6° | 120.0° |
O1 | C1 | C2 | 120.5° | 120.0° |
O2 | C1 | C2 | 109.8° | 120.0° |
C1 | O2 | HO2 | 129.6° | 120.0° |
C1 | C2 | C3 | 120.4° | 109.5° |
C1 | C2 | H21 | 108.3° | 109.4° |
C1 | C2 | H22 | 108.3° | 109.5° |
C3 | C2 | H21 | 108.3° | 109.5° |
C3 | C2 | H22 | 108.3° | 109.5° |
C2 | C3 | O7 | 111.5° | 109.4° |
C2 | C3 | C4 | 108.5° | 109.5° |
C2 | C3 | C6 | 110.0° | 109.5° |
H21 | C2 | H22 | 101.6° | 109.4° |
O7 | C3 | C4 | 104.4° | 109.4° |
O7 | C3 | C6 | 110.0° | 109.4° |
C3 | O7 | HO7 | 111.5° | 106.8° |
C4 | C3 | C6 | 112.4° | 109.5° |
C3 | C4 | C5 | 112.1° | 109.5° |
C3 | C4 | H41 | 111.3° | 109.5° |
C3 | C4 | H42 | 111.3° | 109.5° |
C3 | C6 | O5 | 116.4° | 120.0° |
C3 | C6 | O6 | 118.3° | 119.9° |
C5 | C4 | H41 | 111.2° | 109.4° |
C5 | C4 | H42 | 111.2° | 109.5° |
C4 | C5 | O3 | 114.2° | 120.0° |
C4 | C5 | O4 | 126.3° | 120.0° |
H41 | C4 | H42 | 99.1° | 109.4° |
O3 | C5 | O4 | 119.3° | 120.0° |
C5 | O4 | HO4 | 126.3° | 120.0° |
O5 | C6 | O6 | 125.2° | 120.0° |
C6 | O6 | HO6 | 118.3° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | O2 | C2 | 176.2° | 179.9° |
O1 | C1 | O2 | HO2 | 179.9° | 0.1° |
O1 | C1 | C2 | C3 | 95.0° | 0.0° |
O1 | C1 | C2 | H21 | 30.3° | 120.0° |
O1 | C1 | C2 | H22 | 139.8° | 120.0° |
O2 | C1 | C2 | C3 | 88.4° | 179.9° |
O2 | C1 | C2 | H21 | 146.3° | 60.1° |
O2 | C1 | C2 | H22 | 36.9° | 59.9° |
C2 | C1 | O2 | HO2 | 3.8° | 180.0° |
C1 | C2 | C3 | H21 | 125.3° | 120.0° |
C1 | C2 | C3 | H22 | 125.3° | 120.1° |
C1 | C2 | H21 | H22 | 114.0° | 120.0° |
C1 | C2 | C3 | O7 | 57.6° | 60.0° |
C1 | C2 | C3 | C4 | 56.9° | 179.9° |
C1 | C2 | C3 | C6 | 179.8° | 60.0° |
C3 | C2 | H21 | H22 | 113.9° | 120.0° |
C2 | C3 | O7 | C4 | 117.0° | 120.0° |
C2 | C3 | O7 | C6 | 122.2° | 120.0° |
C2 | C3 | C4 | C6 | 121.8° | 120.1° |
C2 | C3 | O7 | HO7 | 179.9° | 60.0° |
C2 | C3 | C4 | C5 | 172.7° | 179.9° |
C2 | C3 | C4 | H41 | 62.1° | 60.0° |
C2 | C3 | C4 | H42 | 47.4° | 60.0° |
C2 | C3 | C6 | O5 | 71.8° | 120.0° |
C2 | C3 | C6 | O6 | 105.6° | 60.0° |
H21 | C2 | C3 | O7 | 177.1° | 60.0° |
H21 | C2 | C3 | C4 | 68.4° | 60.0° |
H21 | C2 | C3 | C6 | 54.9° | 180.0° |
H22 | C2 | C3 | O7 | 67.7° | 180.0° |
H22 | C2 | C3 | C4 | 177.8° | 60.0° |
H22 | C2 | C3 | C6 | 54.5° | 60.1° |
O7 | C3 | C4 | C6 | 119.1° | 120.0° |
O7 | C3 | C4 | C5 | 68.3° | 60.0° |
O7 | C3 | C4 | H41 | 56.9° | 60.0° |
O7 | C3 | C4 | H42 | 166.5° | 180.0° |
O7 | C3 | C6 | O5 | 165.1° | 0.0° |
O7 | C3 | C6 | O6 | 17.5° | 180.0° |
C4 | C3 | O7 | HO7 | 62.9° | 60.0° |
C3 | C4 | C5 | H41 | 125.3° | 120.0° |
C3 | C4 | C5 | H42 | 125.3° | 120.0° |
C3 | C4 | H41 | H42 | 117.2° | 120.0° |
C3 | C4 | C5 | O3 | 173.2° | 0.0° |
C3 | C4 | C5 | O4 | 11.9° | 179.9° |
C4 | C3 | C6 | O5 | 49.2° | 120.0° |
C4 | C3 | C6 | O6 | 133.4° | 60.0° |
C6 | C3 | O7 | HO7 | 57.8° | 180.0° |
C6 | C3 | C4 | C5 | 50.8° | 60.0° |
C6 | C3 | C4 | H41 | 176.1° | 180.0° |
C6 | C3 | C4 | H42 | 74.4° | 60.1° |
C3 | C6 | O5 | O6 | 177.2° | 180.0° |
C3 | C6 | O6 | HO6 | 179.9° | 180.0° |
C5 | C4 | H41 | H42 | 117.1° | 120.0° |
C4 | C5 | O3 | O4 | 175.2° | 179.9° |
C4 | C5 | O4 | HO4 | 180.0° | 180.0° |
H41 | C4 | C5 | O3 | 47.9° | 120.0° |
H41 | C4 | C5 | O4 | 137.2° | 60.1° |
H42 | C4 | C5 | O3 | 61.5° | 120.0° |
H42 | C4 | C5 | O4 | 113.3° | 59.9° |
O3 | C5 | O4 | HO4 | 5.4° | 0.1° |
O5 | C6 | O6 | HO6 | 3.0° | 0.0° |