3PA
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1A | C2A | sing | 1.54Å | 1.52Å | |
C1A | C5A | sing | 1.55Å | 1.52Å | |
C1A | H11 | sing | 1.09Å | 1.11Å | |
C1A | H21 | sing | 1.09Å | 1.12Å | |
C2A | C3A | sing | 1.54Å | 1.52Å | |
C2A | H12 | sing | 1.09Å | 1.12Å | |
C2A | H22 | sing | 1.09Å | 1.12Å | |
C3A | C4A | sing | 1.54Å | 1.52Å | |
C3A | C6A | sing | 1.53Å | 1.52Å | |
C3A | HC3 | sing | 1.09Å | 1.11Å | |
C4A | C5A | sing | 1.55Å | 1.52Å | |
C4A | H14 | sing | 1.09Å | 1.12Å | |
C4A | H24 | sing | 1.09Å | 1.11Å | |
C5A | H15 | sing | 1.09Å | 1.11Å | |
C5A | H25 | sing | 1.09Å | 1.12Å | |
C6A | C7A | sing | 1.53Å | 1.52Å | |
C6A | H16 | sing | 1.09Å | 1.12Å | |
C6A | H26 | sing | 1.09Å | 1.12Å | |
C7A | C8A | sing | 1.51Å | 1.51Å | |
C7A | H17 | sing | 1.09Å | 1.11Å | |
C7A | H27 | sing | 1.09Å | 1.12Å | |
C8A | O9A | doub | 1.21Å | 1.23Å | |
C8A | O10 | sing | 1.34Å | 1.35Å | |
O10 | H10 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2A | C1A | C5A | 107.5° | 104.2° |
C2A | C1A | H11 | 112.9° | 110.5° |
C2A | C1A | H21 | 112.9° | 110.5° |
C1A | C2A | C3A | 107.2° | 106.6° |
C1A | C2A | H12 | 113.1° | 110.0° |
C1A | C2A | H22 | 113.1° | 110.0° |
C5A | C1A | H11 | 113.0° | 110.5° |
C5A | C1A | H21 | 112.9° | 110.4° |
C1A | C5A | C4A | 107.7° | 102.7° |
C1A | C5A | H15 | 112.9° | 110.7° |
C1A | C5A | H25 | 112.8° | 110.8° |
H11 | C1A | H21 | 97.6° | 110.6° |
C3A | C2A | H12 | 113.1° | 110.1° |
C3A | C2A | H22 | 113.1° | 110.0° |
C2A | C3A | C4A | 107.1° | 106.6° |
C2A | C3A | C6A | 110.4° | 110.0° |
C2A | C3A | HC3 | 110.7° | 109.9° |
H12 | C2A | H22 | 97.3° | 110.0° |
C4A | C3A | C6A | 110.2° | 110.1° |
C4A | C3A | HC3 | 110.9° | 110.2° |
C3A | C4A | C5A | 107.1° | 104.2° |
C3A | C4A | H14 | 113.1° | 110.5° |
C3A | C4A | H24 | 113.1° | 110.5° |
C6A | C3A | HC3 | 107.5° | 110.0° |
C3A | C6A | C7A | 110.6° | 109.5° |
C3A | C6A | H16 | 111.8° | 109.5° |
C3A | C6A | H26 | 111.8° | 109.5° |
C5A | C4A | H14 | 113.1° | 110.5° |
C5A | C4A | H24 | 113.1° | 110.5° |
C4A | C5A | H15 | 112.9° | 110.8° |
C4A | C5A | H25 | 112.9° | 110.8° |
H14 | C4A | H24 | 97.3° | 110.5° |
H15 | C5A | H25 | 97.6° | 110.8° |
C7A | C6A | H16 | 111.7° | 109.4° |
C7A | C6A | H26 | 111.8° | 109.5° |
C6A | C7A | C8A | 112.4° | 109.5° |
C6A | C7A | H17 | 111.1° | 109.4° |
C6A | C7A | H27 | 111.1° | 109.5° |
H16 | C6A | H26 | 98.6° | 109.4° |
C8A | C7A | H17 | 111.1° | 109.5° |
C8A | C7A | H27 | 111.1° | 109.4° |
C7A | C8A | O9A | 121.1° | 119.9° |
C7A | C8A | O10 | 114.7° | 120.1° |
H17 | C7A | H27 | 99.3° | 109.4° |
O9A | C8A | O10 | 124.2° | 119.9° |
C8A | O10 | H10 | 114.7° | 120.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2A | C1A | C5A | H11 | 125.3° | 118.7° |
C2A | C1A | C5A | H21 | 125.2° | 118.6° |
C2A | C1A | H11 | H21 | 118.8° | 122.7° |
C1A | C2A | C3A | H12 | 125.3° | 119.3° |
C1A | C2A | C3A | H22 | 125.3° | 119.3° |
C1A | C2A | H12 | H22 | 119.0° | 121.4° |
C1A | C2A | C3A | C4A | 18.3° | 0.0° |
C1A | C2A | C3A | C6A | 138.4° | 119.3° |
C1A | C2A | C3A | HC3 | 102.6° | 119.4° |
C2A | C1A | C5A | C4A | 0.0° | 37.9° |
C2A | C1A | C5A | H15 | 125.2° | 80.4° |
C2A | C1A | C5A | H25 | 125.3° | 156.3° |
C5A | C1A | H11 | H21 | 118.9° | 122.6° |
C5A | C1A | C2A | C3A | 11.3° | 23.6° |
C5A | C1A | C2A | H12 | 114.0° | 95.8° |
C5A | C1A | C2A | H22 | 136.6° | 142.9° |
C1A | C5A | C4A | C3A | 11.3° | 37.9° |
C1A | C5A | C4A | H15 | 125.3° | 118.3° |
C1A | C5A | C4A | H25 | 125.2° | 118.3° |
C1A | C5A | C4A | H14 | 113.9° | 80.8° |
C1A | C5A | C4A | H24 | 136.6° | 156.7° |
C1A | C5A | H15 | H25 | 118.8° | 123.3° |
H11 | C1A | C2A | C3A | 114.0° | 142.3° |
H11 | C1A | C2A | H12 | 120.7° | 22.9° |
H11 | C1A | C2A | H22 | 11.3° | 98.5° |
H11 | C1A | C5A | C4A | 125.3° | 156.6° |
H11 | C1A | C5A | H15 | 0.1° | 38.2° |
H11 | C1A | C5A | H25 | 109.5° | 85.1° |
H21 | C1A | C2A | C3A | 136.5° | 95.0° |
H21 | C1A | C2A | H12 | 11.2° | 145.7° |
H21 | C1A | C2A | H22 | 98.2° | 24.3° |
H21 | C1A | C5A | C4A | 125.2° | 80.7° |
H21 | C1A | C5A | H15 | 109.6° | 161.0° |
H21 | C1A | C5A | H25 | 0.1° | 37.6° |
C3A | C2A | H12 | H22 | 119.0° | 121.4° |
C2A | C3A | C4A | C6A | 120.2° | 119.3° |
C2A | C3A | C4A | HC3 | 120.8° | 119.2° |
C2A | C3A | C6A | HC3 | 120.9° | 121.3° |
C2A | C3A | C4A | C5A | 18.3° | 23.6° |
C2A | C3A | C4A | H14 | 106.9° | 95.1° |
C2A | C3A | C4A | H24 | 143.6° | 142.3° |
C2A | C3A | C6A | C7A | 25.9° | 180.0° |
C2A | C3A | C6A | H16 | 99.3° | 60.0° |
C2A | C3A | C6A | H26 | 151.2° | 60.0° |
H12 | C2A | C3A | C4A | 106.9° | 119.3° |
H12 | C2A | C3A | C6A | 13.1° | 121.4° |
H12 | C2A | C3A | HC3 | 132.1° | 0.1° |
H22 | C2A | C3A | C4A | 143.7° | 119.3° |
H22 | C2A | C3A | C6A | 96.3° | 0.0° |
H22 | C2A | C3A | HC3 | 22.7° | 121.3° |
C4A | C3A | C6A | HC3 | 121.0° | 121.6° |
C3A | C4A | C5A | H14 | 125.2° | 118.7° |
C3A | C4A | C5A | H24 | 125.3° | 118.7° |
C3A | C4A | H14 | H24 | 119.0° | 122.6° |
C3A | C4A | C5A | H15 | 113.9° | 80.4° |
C3A | C4A | C5A | H25 | 136.6° | 156.3° |
C4A | C3A | C6A | C7A | 92.2° | 62.9° |
C4A | C3A | C6A | H16 | 142.5° | 177.1° |
C4A | C3A | C6A | H26 | 33.0° | 57.2° |
C6A | C3A | C4A | C5A | 138.5° | 142.9° |
C6A | C3A | C4A | H14 | 13.3° | 24.2° |
C6A | C3A | C4A | H24 | 96.2° | 98.4° |
C3A | C6A | C7A | H16 | 125.3° | 120.0° |
C3A | C6A | C7A | H26 | 125.3° | 120.0° |
C3A | C6A | H16 | H26 | 117.7° | 120.0° |
C3A | C6A | C7A | C8A | 155.3° | 180.0° |
C3A | C6A | C7A | H17 | 79.5° | 59.9° |
C3A | C6A | C7A | H27 | 30.0° | 60.0° |
HC3 | C3A | C4A | C5A | 102.5° | 95.6° |
HC3 | C3A | C4A | H14 | 132.2° | 145.7° |
HC3 | C3A | C4A | H24 | 22.8° | 23.1° |
HC3 | C3A | C6A | C7A | 146.8° | 58.7° |
HC3 | C3A | C6A | H16 | 21.5° | 61.3° |
HC3 | C3A | C6A | H26 | 88.0° | 178.7° |
C5A | C4A | H14 | H24 | 119.0° | 122.6° |
C4A | C5A | H15 | H25 | 118.8° | 123.3° |
H14 | C4A | C5A | H15 | 120.9° | 160.9° |
H14 | C4A | C5A | H25 | 11.3° | 37.6° |
H24 | C4A | C5A | H15 | 11.4° | 38.4° |
H24 | C4A | C5A | H25 | 98.2° | 85.0° |
C7A | C6A | H16 | H26 | 117.6° | 120.0° |
C6A | C7A | C8A | H17 | 125.3° | 120.0° |
C6A | C7A | C8A | H27 | 125.3° | 120.0° |
C6A | C7A | H17 | H27 | 117.0° | 120.0° |
C6A | C7A | C8A | O9A | 67.9° | 0.0° |
C6A | C7A | C8A | O10 | 112.0° | 180.0° |
H16 | C6A | C7A | C8A | 30.0° | 60.0° |
H16 | C6A | C7A | H17 | 155.2° | 180.0° |
H16 | C6A | C7A | H27 | 95.2° | 60.0° |
H26 | C6A | C7A | C8A | 79.4° | 60.0° |
H26 | C6A | C7A | H17 | 45.8° | 60.1° |
H26 | C6A | C7A | H27 | 155.3° | 180.0° |
C8A | C7A | H17 | H27 | 117.0° | 119.9° |
C7A | C8A | O9A | O10 | 179.9° | 180.0° |
C7A | C8A | O10 | H10 | 180.0° | 179.9° |
H17 | C7A | C8A | O9A | 166.9° | 120.0° |
H17 | C7A | C8A | O10 | 13.2° | 59.9° |
H27 | C7A | C8A | O9A | 57.4° | 120.0° |
H27 | C7A | C8A | O10 | 122.7° | 60.0° |
O9A | C8A | O10 | H10 | 0.1° | 0.1° |