HWG
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
C1 | C26 | sing | 1.51Å | 1.48Å | |
C2 | C3 | sing | 1.40Å | 1.47Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.10Å | |
C3 | C4 | doub | 1.40Å | 1.45Å | Aromatic |
C3 | C38 | sing | 1.48Å | 1.58Å | |
C4 | C5 | sing | 1.38Å | 1.44Å | Aromatic |
C4 | H4 | sing | 1.08Å | 1.10Å | |
C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
C5 | C30 | sing | 1.51Å | 1.49Å | |
C6 | H6 | sing | 1.08Å | 1.10Å | |
C7 | C8 | doub | 1.37Å | 1.40Å | Aromatic |
C7 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
C7 | H7 | sing | 1.08Å | 1.10Å | |
C8 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
C8 | H8 | sing | 1.08Å | 1.10Å | |
C9 | C10 | doub | 1.39Å | 1.52Å | Aromatic |
C9 | O13 | sing | 1.36Å | 1.39Å | |
C10 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
C10 | O16 | sing | 1.36Å | 1.41Å | |
C11 | C12 | doub | 1.39Å | 1.56Å | Aromatic |
C11 | C34 | sing | 1.51Å | 1.48Å | |
C12 | C39 | sing | 1.48Å | 1.47Å | |
O13 | C14 | sing | 1.42Å | 1.43Å | |
C14 | C15 | sing | 1.53Å | 1.54Å | |
C14 | H141 | sing | 1.09Å | 1.11Å | |
C14 | H142 | sing | 1.09Å | 1.12Å | |
C15 | O16 | sing | 1.42Å | 1.42Å | |
C15 | H151 | sing | 1.09Å | 1.12Å | |
C15 | H152 | sing | 1.09Å | 1.12Å | |
C26 | H261 | sing | 1.09Å | 1.12Å | |
C26 | H262 | sing | 1.09Å | 1.11Å | |
C26 | H263 | sing | 1.09Å | 1.12Å | |
C30 | H301 | sing | 1.09Å | 1.12Å | |
C30 | H302 | sing | 1.09Å | 1.11Å | |
C30 | H303 | sing | 1.09Å | 1.12Å | |
C34 | H341 | sing | 1.09Å | 1.12Å | |
C34 | H342 | sing | 1.09Å | 1.11Å | |
C34 | H343 | sing | 1.09Å | 1.11Å | |
C38 | N40 | sing | 1.35Å | 1.44Å | |
C38 | O42 | doub | 1.22Å | 1.21Å | |
C39 | N41 | sing | 1.35Å | 1.39Å | |
C39 | O43 | doub | 1.22Å | 1.22Å | |
N40 | N41 | sing | 1.40Å | 1.36Å | |
N40 | C45 | sing | 1.46Å | 1.57Å | |
N41 | H41 | sing | 0.97Å | 1.02Å | |
C45 | C46 | sing | 1.53Å | 1.54Å | |
C45 | C50 | sing | 1.53Å | 1.54Å | |
C45 | C54 | sing | 1.53Å | 1.52Å | |
C46 | H461 | sing | 1.09Å | 1.11Å | |
C46 | H462 | sing | 1.09Å | 1.12Å | |
C46 | H463 | sing | 1.09Å | 1.11Å | |
C50 | H501 | sing | 1.09Å | 1.11Å | |
C50 | H502 | sing | 1.09Å | 1.12Å | |
C50 | H503 | sing | 1.09Å | 1.12Å | |
C54 | H541 | sing | 1.09Å | 1.11Å | |
C54 | H542 | sing | 1.09Å | 1.12Å | |
C54 | H543 | sing | 1.09Å | 1.12Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 118.7° | 120.2° |
C2 | C1 | C26 | 121.4° | 119.9° |
C1 | C2 | C3 | 122.7° | 119.8° |
C1 | C2 | H2 | 116.2° | 120.1° |
C6 | C1 | C26 | 119.8° | 120.0° |
C1 | C6 | C5 | 122.6° | 120.3° |
C1 | C6 | H6 | 117.3° | 119.8° |
C1 | C26 | H261 | 108.0° | 109.5° |
C1 | C26 | H262 | 121.4° | 109.5° |
C1 | C26 | H263 | 108.0° | 109.4° |
C3 | C2 | H2 | 121.1° | 120.1° |
C2 | C3 | C4 | 116.3° | 119.7° |
C2 | C3 | C38 | 122.3° | 120.1° |
C4 | C3 | C38 | 121.4° | 120.2° |
C3 | C4 | C5 | 120.1° | 119.8° |
C3 | C4 | H4 | 120.3° | 120.1° |
C3 | C38 | N40 | 117.8° | 120.0° |
C3 | C38 | O42 | 120.7° | 120.0° |
C5 | C4 | H4 | 119.5° | 120.1° |
C4 | C5 | C6 | 119.5° | 120.1° |
C4 | C5 | C30 | 120.3° | 119.9° |
C6 | C5 | C30 | 120.2° | 120.0° |
C5 | C6 | H6 | 120.1° | 119.8° |
C5 | C30 | H301 | 108.3° | 109.5° |
C5 | C30 | H302 | 120.3° | 109.5° |
C5 | C30 | H303 | 108.3° | 109.5° |
C8 | C7 | C12 | 121.0° | 119.7° |
C8 | C7 | H7 | 118.8° | 120.2° |
C7 | C8 | C9 | 121.1° | 120.8° |
C7 | C8 | H8 | 118.9° | 119.6° |
C12 | C7 | H7 | 120.2° | 120.1° |
C7 | C12 | C11 | 119.5° | 119.6° |
C7 | C12 | C39 | 116.6° | 120.3° |
C9 | C8 | H8 | 120.0° | 119.6° |
C8 | C9 | C10 | 122.2° | 119.7° |
C8 | C9 | O13 | 120.8° | 116.5° |
C10 | C9 | O13 | 117.0° | 123.8° |
C9 | C10 | C11 | 116.6° | 119.7° |
C9 | C10 | O16 | 118.5° | 123.7° |
C9 | O13 | C14 | 120.7° | 108.9° |
C11 | C10 | O16 | 124.8° | 116.6° |
C10 | C11 | C12 | 119.7° | 120.5° |
C10 | C11 | C34 | 117.4° | 119.7° |
C10 | O16 | C15 | 112.6° | 108.9° |
C12 | C11 | C34 | 122.9° | 119.7° |
C11 | C12 | C39 | 123.8° | 120.2° |
C11 | C34 | H341 | 109.3° | 109.4° |
C11 | C34 | H342 | 117.4° | 109.5° |
C11 | C34 | H343 | 109.3° | 109.5° |
C12 | C39 | N41 | 122.0° | 120.0° |
C12 | C39 | O43 | 118.3° | 120.0° |
O13 | C14 | C15 | 115.5° | 108.1° |
O13 | C14 | H141 | 110.0° | 109.7° |
O13 | C14 | H142 | 110.0° | 109.7° |
C15 | C14 | H141 | 110.0° | 109.7° |
C15 | C14 | H142 | 110.0° | 109.7° |
C14 | C15 | O16 | 112.3° | 108.2° |
C14 | C15 | H151 | 111.2° | 109.7° |
C14 | C15 | H152 | 111.2° | 109.8° |
H141 | C14 | H142 | 100.2° | 109.7° |
O16 | C15 | H151 | 111.2° | 109.7° |
O16 | C15 | H152 | 111.2° | 109.7° |
H151 | C15 | H152 | 99.2° | 109.7° |
H261 | C26 | H262 | 107.9° | 109.5° |
H261 | C26 | H263 | 101.9° | 109.5° |
H262 | C26 | H263 | 107.9° | 109.4° |
H301 | C30 | H302 | 108.3° | 109.4° |
H301 | C30 | H303 | 101.6° | 109.5° |
H302 | C30 | H303 | 108.3° | 109.4° |
H341 | C34 | H342 | 109.4° | 109.5° |
H341 | C34 | H343 | 100.8° | 109.4° |
H342 | C34 | H343 | 109.3° | 109.5° |
N40 | C38 | O42 | 121.0° | 119.9° |
C38 | N40 | N41 | 114.9° | 120.0° |
C38 | N40 | C45 | 119.8° | 120.0° |
N41 | C39 | O43 | 119.3° | 120.0° |
C39 | N41 | N40 | 121.4° | 120.1° |
C39 | N41 | H41 | 120.5° | 120.0° |
N41 | N40 | C45 | 125.1° | 120.0° |
N40 | N41 | H41 | 118.1° | 119.9° |
N40 | C45 | C46 | 114.6° | 109.5° |
N40 | C45 | C50 | 109.3° | 109.5° |
N40 | C45 | C54 | 112.3° | 109.5° |
C46 | C45 | C50 | 106.0° | 109.4° |
C46 | C45 | C54 | 104.6° | 109.4° |
C45 | C46 | H461 | 110.3° | 109.5° |
C45 | C46 | H462 | 114.6° | 109.5° |
C45 | C46 | H463 | 110.3° | 109.5° |
C50 | C45 | C54 | 109.8° | 109.5° |
C45 | C50 | H501 | 112.3° | 109.5° |
C45 | C50 | H502 | 109.3° | 109.5° |
C45 | C50 | H503 | 112.3° | 109.5° |
C45 | C54 | H541 | 111.2° | 109.5° |
C45 | C54 | H542 | 112.3° | 109.4° |
C45 | C54 | H543 | 111.1° | 109.5° |
H461 | C46 | H462 | 110.4° | 109.4° |
H461 | C46 | H463 | 99.9° | 109.5° |
H462 | C46 | H463 | 110.4° | 109.4° |
H501 | C50 | H502 | 112.2° | 109.4° |
H501 | C50 | H503 | 98.2° | 109.5° |
H502 | C50 | H503 | 112.3° | 109.5° |
H541 | C54 | H542 | 111.1° | 109.5° |
H541 | C54 | H543 | 99.2° | 109.5° |
H542 | C54 | H543 | 111.2° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | C26 | 179.6° | 179.7° |
C1 | C2 | C3 | H2 | 180.0° | 179.6° |
C1 | C2 | C3 | C4 | 0.7° | 0.5° |
C1 | C2 | C3 | C38 | 178.4° | 179.8° |
C2 | C1 | C6 | C5 | 0.5° | 0.3° |
C2 | C1 | C6 | H6 | 179.5° | 179.8° |
C2 | C1 | C26 | H261 | 54.7° | 90.3° |
C2 | C1 | C26 | H262 | 180.0° | 29.8° |
C2 | C1 | C26 | H263 | 54.7° | 149.7° |
C6 | C1 | C2 | C3 | 0.0° | 0.5° |
C6 | C1 | C2 | H2 | 180.0° | 179.9° |
C1 | C6 | C5 | C4 | 0.1° | 0.1° |
C1 | C6 | C5 | H6 | 180.0° | 179.9° |
C1 | C6 | C5 | C30 | 179.5° | 180.0° |
C6 | C1 | C26 | H261 | 125.7° | 90.0° |
C6 | C1 | C26 | H262 | 0.4° | 149.9° |
C6 | C1 | C26 | H263 | 124.9° | 30.0° |
C26 | C1 | C2 | C3 | 179.6° | 179.8° |
C26 | C1 | C2 | H2 | 0.4° | 0.2° |
C26 | C1 | C6 | C5 | 179.2° | 180.0° |
C26 | C1 | C6 | H6 | 0.8° | 0.1° |
C1 | C26 | H261 | H262 | 132.9° | 120.1° |
C1 | C26 | H261 | H263 | 113.6° | 119.9° |
C1 | C26 | H262 | H263 | 125.3° | 119.9° |
C2 | C3 | C4 | C38 | 177.8° | 179.7° |
C2 | C3 | C4 | C5 | 1.0° | 0.3° |
C2 | C3 | C4 | H4 | 179.0° | 179.8° |
C2 | C3 | C38 | N40 | 100.4° | 8.9° |
C2 | C3 | C38 | O42 | 71.0° | 171.2° |
H2 | C2 | C3 | C4 | 179.3° | 179.9° |
H2 | C2 | C3 | C38 | 1.6° | 0.2° |
C3 | C4 | C5 | H4 | 180.0° | 179.9° |
C3 | C4 | C5 | C6 | 0.6° | 0.1° |
C3 | C4 | C5 | C30 | 179.7° | 180.0° |
C4 | C3 | C38 | N40 | 77.2° | 171.4° |
C4 | C3 | C38 | O42 | 111.4° | 8.5° |
C38 | C3 | C4 | C5 | 178.8° | 180.0° |
C38 | C3 | C4 | H4 | 1.2° | 0.1° |
C3 | C38 | N40 | O42 | 171.4° | 179.9° |
C3 | C38 | N40 | N41 | 8.5° | 16.7° |
C3 | C38 | N40 | C45 | 166.1° | 163.3° |
C4 | C5 | C6 | C30 | 179.7° | 180.0° |
C4 | C5 | C6 | H6 | 179.9° | 180.0° |
C4 | C5 | C30 | H301 | 54.8° | 89.9° |
C4 | C5 | C30 | H302 | 180.0° | 30.1° |
C4 | C5 | C30 | H303 | 54.7° | 150.0° |
H4 | C4 | C5 | C6 | 179.4° | 180.0° |
H4 | C4 | C5 | C30 | 0.3° | 0.0° |
C6 | C5 | C30 | H301 | 124.9° | 90.0° |
C6 | C5 | C30 | H302 | 0.4° | 150.0° |
C6 | C5 | C30 | H303 | 125.6° | 30.0° |
C30 | C5 | C6 | H6 | 0.5° | 0.0° |
C5 | C30 | H301 | H302 | 132.0° | 120.0° |
C5 | C30 | H301 | H303 | 114.0° | 120.0° |
C5 | C30 | H302 | H303 | 125.2° | 120.0° |
C8 | C7 | C12 | H7 | 180.0° | 180.0° |
C7 | C8 | C9 | H8 | 180.0° | 179.9° |
C7 | C8 | C9 | C10 | 0.4° | 0.2° |
C7 | C8 | C9 | O13 | 179.7° | 179.5° |
C8 | C7 | C12 | C11 | 0.1° | 0.3° |
C8 | C7 | C12 | C39 | 176.4° | 179.9° |
C12 | C7 | C8 | C9 | 0.5° | 0.0° |
C12 | C7 | C8 | H8 | 179.5° | 179.9° |
C7 | C12 | C11 | C10 | 0.3° | 0.5° |
C7 | C12 | C11 | C39 | 176.0° | 179.7° |
C7 | C12 | C11 | C34 | 179.1° | 179.8° |
C7 | C12 | C39 | N41 | 40.8° | 1.3° |
C7 | C12 | C39 | O43 | 131.9° | 178.7° |
H7 | C7 | C8 | C9 | 179.6° | 180.0° |
H7 | C7 | C8 | H8 | 0.5° | 0.1° |
H7 | C7 | C12 | C11 | 179.9° | 179.6° |
H7 | C7 | C12 | C39 | 3.6° | 0.1° |
C8 | C9 | C10 | O13 | 179.2° | 179.7° |
C8 | C9 | C10 | C11 | 0.0° | 0.1° |
C8 | C9 | C10 | O16 | 179.7° | 179.6° |
C8 | C9 | O13 | C14 | 162.7° | 161.5° |
H8 | C8 | C9 | C10 | 179.5° | 179.8° |
H8 | C8 | C9 | O13 | 0.3° | 0.4° |
C9 | C10 | C11 | O16 | 179.7° | 179.7° |
C9 | C10 | C11 | C12 | 0.3° | 0.3° |
C9 | C10 | C11 | C34 | 179.2° | 180.0° |
C10 | C9 | O13 | C14 | 18.1° | 18.8° |
C9 | C10 | O16 | C15 | 36.5° | 18.6° |
O13 | C9 | C10 | C11 | 179.3° | 179.6° |
O13 | C9 | C10 | O16 | 1.0° | 0.7° |
C9 | O13 | C14 | C15 | 1.9° | 51.3° |
C9 | O13 | C14 | H141 | 123.4° | 68.4° |
C9 | O13 | C14 | H142 | 127.1° | 170.9° |
C10 | C11 | C12 | C34 | 178.8° | 179.7° |
C10 | C11 | C12 | C39 | 175.7° | 179.8° |
C11 | C10 | O16 | C15 | 143.1° | 161.8° |
C10 | C11 | C34 | H341 | 54.7° | 97.8° |
C10 | C11 | C34 | H342 | 180.0° | 142.3° |
C10 | C11 | C34 | H343 | 54.7° | 22.2° |
O16 | C10 | C11 | C12 | 179.4° | 180.0° |
O16 | C10 | C11 | C34 | 0.5° | 0.4° |
C10 | O16 | C15 | C14 | 55.9° | 51.0° |
C10 | O16 | C15 | H151 | 178.9° | 170.7° |
C10 | O16 | C15 | H152 | 69.4° | 68.7° |
C12 | C11 | C34 | H341 | 126.4° | 82.6° |
C12 | C11 | C34 | H342 | 1.2° | 37.4° |
C12 | C11 | C34 | H343 | 124.1° | 157.5° |
C11 | C12 | C39 | N41 | 143.1° | 178.9° |
C11 | C12 | C39 | O43 | 44.1° | 1.1° |
C34 | C11 | C12 | C39 | 3.1° | 0.1° |
C11 | C34 | H341 | H342 | 129.8° | 120.0° |
C11 | C34 | H341 | H343 | 115.1° | 119.9° |
C11 | C34 | H342 | H343 | 125.2° | 120.1° |
C12 | C39 | N41 | O43 | 172.7° | 180.0° |
C12 | C39 | N41 | N40 | 170.7° | 180.0° |
C12 | C39 | N41 | H41 | 9.4° | 0.0° |
O13 | C14 | C15 | H141 | 125.3° | 119.7° |
O13 | C14 | C15 | H142 | 125.3° | 119.7° |
O13 | C14 | H141 | H142 | 115.8° | 120.7° |
O13 | C14 | C15 | O16 | 39.5° | 71.9° |
O13 | C14 | C15 | H151 | 164.8° | 168.4° |
O13 | C14 | C15 | H152 | 85.7° | 47.8° |
C15 | C14 | H141 | H142 | 115.8° | 120.7° |
C14 | C15 | O16 | H151 | 125.2° | 119.7° |
C14 | C15 | O16 | H152 | 125.3° | 119.7° |
C14 | C15 | H151 | H152 | 117.0° | 120.7° |
H141 | C14 | C15 | O16 | 85.7° | 47.7° |
H141 | C14 | C15 | H151 | 39.5° | 71.9° |
H141 | C14 | C15 | H152 | 149.0° | 167.4° |
H142 | C14 | C15 | O16 | 164.8° | 168.4° |
H142 | C14 | C15 | H151 | 69.9° | 48.7° |
H142 | C14 | C15 | H152 | 39.5° | 71.9° |
O16 | C15 | H151 | H152 | 117.1° | 120.6° |
H261 | C26 | H262 | H263 | 109.4° | 120.0° |
H301 | C30 | H302 | H303 | 109.5° | 120.0° |
H341 | C34 | H342 | H343 | 109.5° | 120.0° |
C38 | N40 | N41 | C39 | 94.6° | 55.0° |
C38 | N40 | N41 | C45 | 174.2° | 180.0° |
C38 | N40 | N41 | H41 | 85.4° | 125.0° |
C38 | N40 | C45 | C46 | 178.2° | 174.7° |
C38 | N40 | C45 | C50 | 59.4° | 65.3° |
C38 | N40 | C45 | C54 | 62.7° | 54.7° |
O42 | C38 | N40 | N41 | 179.9° | 163.2° |
O42 | C38 | N40 | C45 | 5.3° | 16.8° |
C39 | N41 | N40 | H41 | 180.0° | 180.0° |
C39 | N41 | N40 | C45 | 79.6° | 125.0° |
O43 | C39 | N41 | N40 | 2.0° | 0.0° |
O43 | C39 | N41 | H41 | 178.0° | 180.0° |
N41 | N40 | C45 | C46 | 4.2° | 5.3° |
N41 | N40 | C45 | C50 | 114.6° | 114.7° |
N41 | N40 | C45 | C54 | 123.4° | 125.3° |
C45 | N40 | N41 | H41 | 100.4° | 55.0° |
N40 | C45 | C46 | C50 | 120.6° | 120.1° |
N40 | C45 | C46 | C54 | 123.4° | 120.0° |
N40 | C45 | C50 | C54 | 123.6° | 120.1° |
N40 | C45 | C46 | H461 | 54.7° | 60.0° |
N40 | C45 | C46 | H462 | 180.0° | 60.0° |
N40 | C45 | C46 | H463 | 54.7° | 180.0° |
N40 | C45 | C50 | H501 | 54.8° | 60.0° |
N40 | C45 | C50 | H502 | 180.0° | 180.0° |
N40 | C45 | C50 | H503 | 54.7° | 60.0° |
N40 | C45 | C54 | H541 | 54.8° | 176.6° |
N40 | C45 | C54 | H542 | 180.0° | 63.4° |
N40 | C45 | C54 | H543 | 54.7° | 56.6° |
C46 | C45 | C50 | C54 | 112.4° | 119.9° |
C45 | C46 | H461 | H462 | 127.7° | 120.0° |
C45 | C46 | H461 | H463 | 116.1° | 120.1° |
C45 | C46 | H462 | H463 | 125.3° | 120.0° |
C46 | C45 | C50 | H501 | 69.2° | 180.0° |
C46 | C45 | C50 | H502 | 56.0° | 60.0° |
C46 | C45 | C50 | H503 | 178.7° | 60.0° |
C46 | C45 | C54 | H541 | 179.6° | 56.6° |
C46 | C45 | C54 | H542 | 55.1° | 176.6° |
C46 | C45 | C54 | H543 | 70.1° | 63.4° |
C50 | C45 | C46 | H461 | 175.3° | 180.0° |
C50 | C45 | C46 | H462 | 59.4° | 60.0° |
C50 | C45 | C46 | H463 | 65.9° | 59.9° |
C45 | C50 | H501 | H502 | 123.6° | 120.0° |
C45 | C50 | H501 | H503 | 118.2° | 120.0° |
C45 | C50 | H502 | H503 | 125.3° | 120.0° |
C50 | C45 | C54 | H541 | 67.1° | 63.3° |
C50 | C45 | C54 | H542 | 58.2° | 56.7° |
C50 | C45 | C54 | H543 | 176.6° | 176.6° |
C54 | C45 | C46 | H461 | 68.7° | 60.0° |
C54 | C45 | C46 | H462 | 56.6° | 180.0° |
C54 | C45 | C46 | H463 | 178.1° | 60.0° |
C54 | C45 | C50 | H501 | 178.4° | 60.1° |
C54 | C45 | C50 | H502 | 56.4° | 59.9° |
C54 | C45 | C50 | H503 | 68.9° | 179.9° |
C45 | C54 | H541 | H542 | 125.9° | 120.0° |
C45 | C54 | H541 | H543 | 117.0° | 120.0° |
C45 | C54 | H542 | H543 | 125.2° | 120.0° |
H461 | C46 | H462 | H463 | 109.4° | 119.9° |
H501 | C50 | H502 | H503 | 109.5° | 120.0° |
H541 | C54 | H542 | H543 | 109.5° | 120.0° |