GRL
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C11 | C12 | sing | 1.55Å | 1.56Å | |
C11 | C16 | sing | 1.54Å | 1.53Å | |
C11 | O13 | sing | 1.45Å | 1.44Å | |
C11 | H11 | sing | 1.09Å | 1.10Å | |
C12 | C15 | sing | 1.55Å | 1.54Å | |
C12 | H121 | sing | 1.09Å | 1.10Å | |
C12 | H122 | sing | 1.09Å | 1.10Å | |
O1 | C14 | sing | 1.44Å | 1.43Å | |
O1 | C1 | sing | 1.46Å | 1.46Å | |
C14 | C2 | sing | 1.54Å | 1.53Å | |
C14 | H141 | sing | 1.09Å | 1.10Å | |
C14 | H142 | sing | 1.09Å | 1.10Å | |
C15 | C2 | sing | 1.54Å | 1.53Å | |
C15 | C1 | sing | 1.55Å | 1.52Å | |
C15 | H15 | sing | 1.09Å | 1.10Å | |
C16 | C1 | sing | 1.54Å | 1.54Å | |
C16 | H161 | sing | 1.09Å | 1.10Å | |
C16 | H162 | sing | 1.09Å | 1.10Å | |
C2 | H21 | sing | 1.09Å | 1.10Å | |
C2 | H22A | sing | 1.09Å | 1.10Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
O13 | C21 | sing | 1.35Å | 1.44Å | |
C21 | O21 | doub | 1.21Å | 1.25Å | |
C21 | N21 | sing | 1.35Å | 1.35Å | |
C22 | C23 | sing | 1.53Å | 1.56Å | |
C22 | N21 | sing | 1.46Å | 1.50Å | |
C22 | C31 | sing | 1.53Å | 1.54Å | |
C22 | H22 | sing | 1.09Å | 1.10Å | |
C23 | C24 | sing | 1.51Å | 1.50Å | |
C23 | H231 | sing | 1.09Å | 1.10Å | |
C23 | H232 | sing | 1.09Å | 1.10Å | |
C24 | C25 | sing | 1.38Å | 1.44Å | Aromatic |
C24 | C29 | doub | 1.38Å | 1.44Å | Aromatic |
C25 | C26 | doub | 1.38Å | 1.43Å | Aromatic |
C25 | H25 | sing | 1.08Å | 1.08Å | |
C26 | C27 | sing | 1.38Å | 1.44Å | Aromatic |
C26 | H26 | sing | 1.08Å | 1.08Å | |
C27 | C28 | doub | 1.38Å | 1.44Å | Aromatic |
C27 | H27 | sing | 1.08Å | 1.08Å | |
C28 | C29 | sing | 1.38Å | 1.42Å | Aromatic |
C28 | H28 | sing | 1.08Å | 1.08Å | |
C29 | H29 | sing | 1.08Å | 1.08Å | |
N21 | HN21 | sing | 0.97Å | 1.00Å | |
C31 | C32 | sing | 1.53Å | 1.55Å | |
C31 | O31 | sing | 1.43Å | 1.43Å | |
C31 | H31 | sing | 1.09Å | 1.10Å | |
C32 | N31 | sing | 1.47Å | 1.50Å | |
C32 | H321 | sing | 1.09Å | 1.10Å | |
C32 | H322 | sing | 1.09Å | 1.10Å | |
C33 | C34 | sing | 1.53Å | 1.53Å | |
C33 | N31 | sing | 1.46Å | 1.53Å | |
C33 | H331 | sing | 1.09Å | 1.10Å | |
C33 | H332 | sing | 1.09Å | 1.10Å | |
C34 | C35 | sing | 1.53Å | 1.54Å | |
C34 | C36 | sing | 1.53Å | 1.52Å | |
C34 | H34 | sing | 1.09Å | 1.10Å | |
C35 | H351 | sing | 1.09Å | 1.10Å | |
C35 | H352 | sing | 1.09Å | 1.10Å | |
C35 | H353 | sing | 1.09Å | 1.10Å | |
C36 | H361 | sing | 1.09Å | 1.10Å | |
C36 | H362 | sing | 1.09Å | 1.10Å | |
C36 | H363 | sing | 1.09Å | 1.10Å | |
O31 | HO31 | sing | 0.97Å | 0.95Å | |
O32 | S31 | doub | 1.42Å | 1.43Å | |
O33 | S31 | doub | 1.42Å | 1.45Å | |
N31 | S31 | sing | 1.66Å | 1.78Å | |
S31 | C41 | sing | 1.76Å | 1.78Å | |
C41 | C42 | doub | 1.38Å | 1.44Å | Aromatic |
C41 | C46 | sing | 1.38Å | 1.41Å | Aromatic |
C42 | C43 | sing | 1.38Å | 1.42Å | Aromatic |
C42 | H42 | sing | 1.08Å | 1.08Å | |
C43 | C44 | doub | 1.38Å | 1.44Å | Aromatic |
C43 | H43 | sing | 1.08Å | 1.08Å | |
C44 | C45 | sing | 1.38Å | 1.43Å | Aromatic |
C44 | C3 | sing | 1.51Å | 1.53Å | |
C45 | C46 | doub | 1.38Å | 1.43Å | Aromatic |
C45 | H45 | sing | 1.08Å | 1.08Å | |
C46 | H46 | sing | 1.08Å | 1.08Å | |
C3 | O2 | sing | 1.43Å | 1.45Å | |
C3 | H31A | sing | 1.09Å | 1.10Å | |
C3 | H32 | sing | 1.09Å | 1.10Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C12 | C11 | C16 | 102.4° | 104.3° |
C12 | C11 | O13 | 112.1° | 110.5° |
C12 | C11 | H11 | 111.3° | 110.5° |
C11 | C12 | C15 | 104.5° | 102.9° |
C11 | C12 | H121 | 112.2° | 110.7° |
C11 | C12 | H122 | 111.1° | 110.7° |
C16 | C11 | O13 | 105.9° | 110.5° |
C16 | C11 | H11 | 117.0° | 110.5° |
C11 | C16 | C1 | 105.7° | 106.7° |
C11 | C16 | H161 | 111.6° | 110.8° |
C11 | C16 | H162 | 110.8° | 109.3° |
O13 | C11 | H11 | 108.1° | 110.4° |
C11 | O13 | C21 | 122.6° | 120.0° |
C15 | C12 | H121 | 112.2° | 110.7° |
C15 | C12 | H122 | 111.2° | 110.7° |
C12 | C15 | C2 | 114.1° | 108.8° |
C12 | C15 | C1 | 107.6° | 104.1° |
C12 | C15 | H15 | 106.9° | 112.8° |
H121 | C12 | H122 | 105.7° | 110.8° |
C14 | O1 | C1 | 106.5° | 105.9° |
O1 | C14 | C2 | 106.9° | 104.8° |
O1 | C14 | H141 | 110.9° | 110.4° |
O1 | C14 | H142 | 110.3° | 110.4° |
O1 | C1 | C15 | 106.7° | 104.0° |
O1 | C1 | C16 | 114.2° | 109.3° |
O1 | C1 | H1 | 107.1° | 111.9° |
C2 | C14 | H141 | 110.9° | 110.4° |
C2 | C14 | H142 | 110.4° | 110.4° |
C14 | C2 | C15 | 101.0° | 104.2° |
C14 | C2 | H21 | 114.2° | 110.5° |
C14 | C2 | H22A | 112.4° | 110.5° |
H141 | C14 | H142 | 107.5° | 110.4° |
C2 | C15 | C1 | 107.0° | 104.8° |
C2 | C15 | H15 | 107.5° | 112.8° |
C15 | C2 | H21 | 114.2° | 110.5° |
C15 | C2 | H22A | 112.4° | 110.5° |
C1 | C15 | H15 | 114.0° | 112.9° |
C15 | C1 | C16 | 106.1° | 106.4° |
C15 | C1 | H1 | 115.1° | 112.5° |
C1 | C16 | H161 | 111.6° | 110.0° |
C1 | C16 | H162 | 110.7° | 110.0° |
C16 | C1 | H1 | 107.8° | 112.4° |
H161 | C16 | H162 | 106.6° | 110.0° |
H21 | C2 | H22A | 103.1° | 110.6° |
O13 | C21 | O21 | 124.8° | 120.0° |
O13 | C21 | N21 | 109.6° | 120.0° |
O21 | C21 | N21 | 125.6° | 120.0° |
C21 | N21 | C22 | 121.6° | 120.0° |
C21 | N21 | HN21 | 119.2° | 120.0° |
C23 | C22 | N21 | 114.4° | 109.5° |
C23 | C22 | C31 | 110.4° | 109.5° |
C23 | C22 | H22 | 104.9° | 109.4° |
C22 | C23 | C24 | 110.4° | 109.5° |
C22 | C23 | H231 | 109.0° | 109.5° |
C22 | C23 | H232 | 109.2° | 109.5° |
N21 | C22 | C31 | 108.1° | 109.5° |
N21 | C22 | H22 | 107.4° | 109.5° |
C22 | N21 | HN21 | 119.2° | 120.0° |
C31 | C22 | H22 | 111.6° | 109.5° |
C22 | C31 | C32 | 112.4° | 109.5° |
C22 | C31 | O31 | 106.9° | 109.5° |
C22 | C31 | H31 | 109.9° | 109.4° |
C24 | C23 | H231 | 109.0° | 109.5° |
C24 | C23 | H232 | 109.2° | 109.5° |
C23 | C24 | C25 | 119.3° | 120.0° |
C23 | C24 | C29 | 118.6° | 120.0° |
H231 | C23 | H232 | 110.2° | 109.4° |
C25 | C24 | C29 | 122.1° | 120.0° |
C24 | C25 | C26 | 118.9° | 120.0° |
C24 | C25 | H25 | 120.5° | 120.0° |
C24 | C29 | C28 | 118.9° | 119.9° |
C24 | C29 | H29 | 120.5° | 120.0° |
C26 | C25 | H25 | 120.6° | 120.0° |
C25 | C26 | C27 | 119.4° | 120.0° |
C25 | C26 | H26 | 120.3° | 120.1° |
C27 | C26 | H26 | 120.3° | 120.0° |
C26 | C27 | C28 | 121.2° | 120.0° |
C26 | C27 | H27 | 119.4° | 120.0° |
C28 | C27 | H27 | 119.4° | 120.0° |
C27 | C28 | C29 | 119.5° | 120.1° |
C27 | C28 | H28 | 120.3° | 120.0° |
C29 | C28 | H28 | 120.3° | 119.9° |
C28 | C29 | H29 | 120.6° | 120.0° |
C32 | C31 | O31 | 111.5° | 109.5° |
C32 | C31 | H31 | 105.3° | 109.5° |
C31 | C32 | N31 | 108.7° | 109.5° |
C31 | C32 | H321 | 109.9° | 109.5° |
C31 | C32 | H322 | 109.7° | 109.5° |
O31 | C31 | H31 | 110.9° | 109.5° |
C31 | O31 | HO31 | 109.5° | 106.8° |
N31 | C32 | H321 | 109.9° | 109.5° |
N31 | C32 | H322 | 109.7° | 109.5° |
C32 | N31 | C33 | 114.7° | 120.0° |
C32 | N31 | S31 | 124.0° | 120.0° |
H321 | C32 | H322 | 108.8° | 109.5° |
C34 | C33 | N31 | 114.4° | 109.5° |
C34 | C33 | H331 | 106.7° | 109.5° |
C34 | C33 | H332 | 107.9° | 109.5° |
C33 | C34 | C35 | 114.0° | 109.5° |
C33 | C34 | C36 | 109.6° | 109.5° |
C33 | C34 | H34 | 106.1° | 109.5° |
N31 | C33 | H331 | 106.8° | 109.5° |
N31 | C33 | H332 | 107.8° | 109.5° |
C33 | N31 | S31 | 120.3° | 120.0° |
H331 | C33 | H332 | 113.4° | 109.5° |
C35 | C34 | C36 | 109.0° | 109.5° |
C35 | C34 | H34 | 106.8° | 109.5° |
C34 | C35 | H351 | 109.5° | 109.5° |
C34 | C35 | H352 | 109.5° | 109.5° |
C34 | C35 | H353 | 109.5° | 109.5° |
C36 | C34 | H34 | 111.4° | 109.5° |
C34 | C36 | H361 | 109.4° | 109.5° |
C34 | C36 | H362 | 109.5° | 109.5° |
C34 | C36 | H363 | 109.5° | 109.5° |
H351 | C35 | H352 | 109.5° | 109.5° |
H351 | C35 | H353 | 109.4° | 109.5° |
H352 | C35 | H353 | 109.5° | 109.4° |
H361 | C36 | H362 | 109.5° | 109.4° |
H361 | C36 | H363 | 109.4° | 109.5° |
H362 | C36 | H363 | 109.5° | 109.4° |
O32 | S31 | O33 | 120.0° | 125.3° |
O32 | S31 | N31 | 109.8° | 105.8° |
O32 | S31 | C41 | 106.6° | 105.7° |
O33 | S31 | N31 | 106.0° | 105.8° |
O33 | S31 | C41 | 103.3° | 105.8° |
N31 | S31 | C41 | 110.9° | 107.4° |
S31 | C41 | C42 | 117.6° | 120.0° |
S31 | C41 | C46 | 119.7° | 120.0° |
C42 | C41 | C46 | 122.7° | 120.0° |
C41 | C42 | C43 | 118.9° | 120.0° |
C41 | C42 | H42 | 120.6° | 120.0° |
C41 | C46 | C45 | 118.2° | 120.0° |
C41 | C46 | H46 | 120.9° | 120.0° |
C43 | C42 | H42 | 120.5° | 120.0° |
C42 | C43 | C44 | 119.0° | 120.0° |
C42 | C43 | H43 | 120.5° | 120.0° |
C44 | C43 | H43 | 120.5° | 120.0° |
C43 | C44 | C45 | 121.3° | 120.0° |
C43 | C44 | C3 | 120.7° | 120.0° |
C45 | C44 | C3 | 118.0° | 120.0° |
C44 | C45 | C46 | 119.9° | 120.0° |
C44 | C45 | H45 | 120.0° | 120.0° |
C44 | C3 | O2 | 114.9° | 109.5° |
C44 | C3 | H31A | 106.5° | 109.5° |
C44 | C3 | H32 | 107.7° | 109.5° |
C46 | C45 | H45 | 120.0° | 120.0° |
C45 | C46 | H46 | 120.9° | 120.0° |
O2 | C3 | H31A | 106.5° | 109.4° |
O2 | C3 | H32 | 107.7° | 109.4° |
C3 | O2 | HO2 | 109.5° | 106.8° |
H31A | C3 | H32 | 113.8° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C12 | C11 | C16 | O13 | 117.6° | 118.8° |
C12 | C11 | C16 | H11 | 121.9° | 118.7° |
C12 | C11 | O13 | H11 | 123.0° | 122.6° |
C11 | C12 | C15 | H121 | 121.8° | 118.4° |
C11 | C12 | C15 | H122 | 120.0° | 118.3° |
C11 | C12 | H121 | H122 | 121.3° | 123.2° |
C11 | C12 | C15 | C2 | 97.0° | 149.0° |
C11 | C12 | C15 | C1 | 21.5° | 37.7° |
C11 | C12 | C15 | H15 | 144.3° | 85.0° |
C12 | C11 | C16 | C1 | 36.0° | 23.8° |
C12 | C11 | C16 | H161 | 157.4° | 143.5° |
C12 | C11 | C16 | H162 | 84.0° | 95.1° |
C12 | C11 | O13 | C21 | 72.8° | 151.9° |
C16 | C11 | O13 | H11 | 126.1° | 122.5° |
C16 | C11 | C12 | C15 | 35.1° | 38.0° |
C16 | C11 | C12 | H121 | 86.8° | 80.4° |
C16 | C11 | C12 | H122 | 155.1° | 156.4° |
C11 | C16 | C1 | O1 | 94.0° | 112.1° |
C11 | C16 | C1 | C15 | 23.3° | 0.4° |
C11 | C16 | C1 | H161 | 121.4° | 120.3° |
C11 | C16 | C1 | H162 | 120.0° | 118.4° |
C11 | C16 | H161 | H162 | 121.0° | 121.0° |
C11 | C16 | C1 | H1 | 147.1° | 123.1° |
C16 | C11 | O13 | C21 | 176.3° | 93.2° |
O13 | C11 | C12 | C15 | 78.0° | 156.8° |
O13 | C11 | C12 | H121 | 160.1° | 38.4° |
O13 | C11 | C12 | H122 | 42.0° | 84.9° |
O13 | C11 | C16 | C1 | 81.6° | 142.5° |
O13 | C11 | C16 | H161 | 39.8° | 97.7° |
O13 | C11 | C16 | H162 | 158.4° | 23.7° |
C11 | O13 | C21 | O21 | 8.1° | 0.0° |
C11 | O13 | C21 | N21 | 175.2° | 180.0° |
H11 | C11 | C12 | C15 | 160.8° | 80.7° |
H11 | C11 | C12 | H121 | 39.0° | 160.9° |
H11 | C11 | C12 | H122 | 79.2° | 37.7° |
H11 | C11 | C16 | C1 | 157.9° | 95.0° |
H11 | C11 | C16 | H161 | 80.7° | 24.8° |
H11 | C11 | C16 | H162 | 37.9° | 146.2° |
H11 | C11 | O13 | C21 | 50.2° | 29.3° |
C15 | C12 | H121 | H122 | 121.4° | 123.3° |
C12 | C15 | C1 | O1 | 121.3° | 92.2° |
C12 | C15 | C2 | C14 | 136.9° | 112.3° |
C12 | C15 | C2 | C1 | 118.8° | 110.9° |
C12 | C15 | C2 | H15 | 118.4° | 125.9° |
C12 | C15 | C1 | H15 | 118.4° | 122.6° |
C12 | C15 | C1 | C16 | 0.8° | 23.2° |
C12 | C15 | C2 | H21 | 13.9° | 6.3° |
C12 | C15 | C2 | H22A | 103.1° | 129.0° |
C12 | C15 | C1 | H1 | 119.9° | 146.6° |
H121 | C12 | C15 | C2 | 141.2° | 30.6° |
H121 | C12 | C15 | C1 | 100.4° | 80.7° |
H121 | C12 | C15 | H15 | 22.4° | 156.6° |
H122 | C12 | C15 | C2 | 23.0° | 92.7° |
H122 | C12 | C15 | C1 | 141.5° | 156.0° |
H122 | C12 | C15 | H15 | 95.7° | 33.3° |
O1 | C14 | C2 | H141 | 121.0° | 118.9° |
O1 | C14 | C2 | H142 | 120.0° | 118.8° |
O1 | C14 | H141 | H142 | 120.7° | 122.3° |
O1 | C14 | C2 | C15 | 32.5° | 24.9° |
C14 | O1 | C1 | C15 | 22.5° | 39.2° |
C14 | O1 | C1 | C16 | 139.4° | 152.4° |
O1 | C14 | C2 | H21 | 90.5° | 93.8° |
O1 | C14 | C2 | H22A | 152.5° | 143.6° |
C14 | O1 | C1 | H1 | 101.3° | 82.5° |
C1 | O1 | C14 | C2 | 35.1° | 40.5° |
C1 | O1 | C14 | H141 | 156.1° | 159.3° |
C1 | O1 | C14 | H142 | 84.9° | 78.4° |
O1 | C1 | C15 | C2 | 1.6° | 22.1° |
O1 | C1 | C15 | C16 | 122.1° | 115.4° |
O1 | C1 | C15 | H1 | 118.7° | 121.2° |
O1 | C1 | C15 | H15 | 120.3° | 145.2° |
O1 | C1 | C16 | H1 | 118.9° | 124.8° |
O1 | C1 | C16 | H161 | 27.5° | 127.6° |
O1 | C1 | C16 | H162 | 146.0° | 6.3° |
C2 | C14 | H141 | H142 | 120.7° | 122.3° |
C14 | C2 | C15 | H21 | 123.0° | 118.7° |
C14 | C2 | C15 | H22A | 120.0° | 118.7° |
C14 | C2 | C15 | C1 | 18.0° | 1.4° |
C14 | C2 | C15 | H15 | 104.8° | 121.7° |
C14 | C2 | H21 | H22A | 122.3° | 122.6° |
H141 | C14 | C2 | C15 | 153.5° | 143.8° |
H141 | C14 | C2 | H21 | 30.5° | 25.1° |
H141 | C14 | C2 | H22A | 86.5° | 97.6° |
H142 | C14 | C2 | C15 | 87.5° | 93.9° |
H142 | C14 | C2 | H21 | 149.5° | 147.4° |
H142 | C14 | C2 | H22A | 32.5° | 24.7° |
C2 | C15 | C1 | H15 | 118.7° | 123.1° |
C2 | C15 | C1 | C16 | 123.8° | 137.4° |
C15 | C2 | H21 | H22A | 122.2° | 122.6° |
C2 | C15 | C1 | H1 | 117.1° | 99.1° |
C15 | C1 | C16 | H1 | 123.8° | 123.5° |
C15 | C1 | C16 | H161 | 144.7° | 120.7° |
C15 | C1 | C16 | H162 | 96.7° | 118.1° |
C1 | C15 | C2 | H21 | 104.9° | 117.2° |
C1 | C15 | C2 | H22A | 138.1° | 120.1° |
H15 | C15 | C1 | C16 | 117.5° | 99.4° |
H15 | C15 | C2 | H21 | 132.2° | 119.6° |
H15 | C15 | C2 | H22A | 15.2° | 3.1° |
H15 | C15 | C1 | H1 | 1.6° | 24.0° |
C1 | C16 | H161 | H162 | 121.0° | 121.3° |
H161 | C16 | C1 | H1 | 91.5° | 2.8° |
H162 | C16 | C1 | H1 | 27.1° | 118.5° |
O13 | C21 | O21 | N21 | 176.1° | 180.0° |
O13 | C21 | N21 | C22 | 175.7° | 180.0° |
O13 | C21 | N21 | HN21 | 4.3° | 0.0° |
O21 | C21 | N21 | C22 | 7.7° | 0.0° |
O21 | C21 | N21 | HN21 | 172.3° | 180.0° |
C21 | N21 | C22 | C23 | 120.4° | 85.0° |
C21 | N21 | C22 | HN21 | 180.0° | 180.0° |
C21 | N21 | C22 | C31 | 116.2° | 155.0° |
C21 | N21 | C22 | H22 | 4.4° | 35.0° |
C23 | C22 | N21 | C31 | 123.5° | 120.0° |
C23 | C22 | N21 | H22 | 116.0° | 120.0° |
C23 | C22 | C31 | H22 | 116.3° | 120.0° |
C22 | C23 | C24 | H231 | 119.6° | 120.0° |
C22 | C23 | C24 | H232 | 120.0° | 120.0° |
C22 | C23 | H231 | H232 | 119.7° | 120.0° |
C22 | C23 | C24 | C25 | 82.9° | 90.2° |
C22 | C23 | C24 | C29 | 96.8° | 90.0° |
C23 | C22 | N21 | HN21 | 59.6° | 95.0° |
C23 | C22 | C31 | C32 | 63.0° | 65.0° |
C23 | C22 | C31 | O31 | 59.6° | 55.0° |
C23 | C22 | C31 | H31 | 179.9° | 175.0° |
N21 | C22 | C31 | H22 | 117.9° | 120.0° |
N21 | C22 | C23 | C24 | 40.2° | 65.0° |
N21 | C22 | C23 | H231 | 159.8° | 55.0° |
N21 | C22 | C23 | H232 | 79.9° | 175.0° |
N21 | C22 | C31 | C32 | 171.2° | 175.0° |
N21 | C22 | C31 | O31 | 66.2° | 65.0° |
N21 | C22 | C31 | H31 | 54.3° | 55.0° |
C31 | C22 | C23 | C24 | 162.3° | 175.0° |
C31 | C22 | C23 | H231 | 78.0° | 65.0° |
C31 | C22 | C23 | H232 | 42.3° | 55.0° |
C31 | C22 | N21 | HN21 | 63.8° | 25.0° |
C22 | C31 | C32 | O31 | 120.0° | 120.0° |
C22 | C31 | C32 | H31 | 119.7° | 119.9° |
C22 | C31 | O31 | H31 | 119.8° | 119.9° |
C22 | C31 | C32 | N31 | 58.4° | 174.6° |
C22 | C31 | C32 | H321 | 178.7° | 65.4° |
C22 | C31 | C32 | H322 | 61.6° | 54.6° |
C22 | C31 | O31 | HO31 | 111.4° | 60.0° |
H22 | C22 | C23 | C24 | 77.3° | 55.0° |
H22 | C22 | C23 | H231 | 42.4° | 175.0° |
H22 | C22 | C23 | H232 | 162.7° | 65.0° |
H22 | C22 | N21 | HN21 | 175.6° | 145.0° |
H22 | C22 | C31 | C32 | 53.3° | 55.0° |
H22 | C22 | C31 | O31 | 175.9° | 175.0° |
H22 | C22 | C31 | H31 | 63.7° | 65.0° |
C24 | C23 | H231 | H232 | 119.8° | 119.9° |
C23 | C24 | C25 | C29 | 179.7° | 179.8° |
C23 | C24 | C25 | C26 | 179.7° | 179.8° |
C23 | C24 | C25 | H25 | 0.3° | 0.2° |
C23 | C24 | C29 | C28 | 179.6° | 180.0° |
C23 | C24 | C29 | H29 | 0.4° | 0.0° |
H231 | C23 | C24 | C25 | 36.7° | 149.7° |
H231 | C23 | C24 | C29 | 143.6° | 30.1° |
H232 | C23 | C24 | C25 | 157.1° | 29.8° |
H232 | C23 | C24 | C29 | 23.2° | 150.0° |
C24 | C25 | C26 | H25 | 180.0° | 179.6° |
C24 | C25 | C26 | C27 | 0.2° | 0.4° |
C24 | C25 | C26 | H26 | 179.8° | 179.7° |
C25 | C24 | C29 | C28 | 0.1° | 0.2° |
C25 | C24 | C29 | H29 | 180.0° | 179.8° |
C29 | C24 | C25 | C26 | 0.0° | 0.4° |
C29 | C24 | C25 | H25 | 180.0° | 180.0° |
C24 | C29 | C28 | C27 | 0.1° | 0.0° |
C24 | C29 | C28 | H29 | 180.0° | 180.0° |
C24 | C29 | C28 | H28 | 179.9° | 180.0° |
C25 | C26 | C27 | H26 | 180.0° | 179.9° |
C25 | C26 | C27 | C28 | 0.3° | 0.2° |
C25 | C26 | C27 | H27 | 179.6° | 179.9° |
H25 | C25 | C26 | C27 | 179.8° | 180.0° |
H25 | C25 | C26 | H26 | 0.2° | 0.1° |
C26 | C27 | C28 | H27 | 180.0° | 180.0° |
C26 | C27 | C28 | C29 | 0.3° | 0.0° |
C26 | C27 | C28 | H28 | 179.7° | 180.0° |
H26 | C26 | C27 | C28 | 179.7° | 180.0° |
H26 | C26 | C27 | H27 | 0.3° | 0.0° |
C27 | C28 | C29 | H28 | 180.0° | 180.0° |
C27 | C28 | C29 | H29 | 179.9° | 180.0° |
H27 | C27 | C28 | C29 | 179.7° | 179.9° |
H27 | C27 | C28 | H28 | 0.3° | 0.0° |
H28 | C28 | C29 | H29 | 0.1° | 0.0° |
C32 | C31 | O31 | H31 | 117.0° | 120.1° |
C31 | C32 | N31 | H321 | 120.3° | 120.0° |
C31 | C32 | N31 | H322 | 120.0° | 120.0° |
C31 | C32 | H321 | H322 | 120.2° | 120.0° |
C31 | C32 | N31 | C33 | 58.5° | 80.7° |
C32 | C31 | O31 | HO31 | 11.8° | 60.0° |
C31 | C32 | N31 | S31 | 109.6° | 99.3° |
O31 | C31 | C32 | N31 | 178.4° | 65.4° |
O31 | C31 | C32 | H321 | 61.2° | 54.6° |
O31 | C31 | C32 | H322 | 58.4° | 174.6° |
H31 | C31 | C32 | N31 | 61.3° | 54.7° |
H31 | C31 | C32 | H321 | 59.1° | 174.7° |
H31 | C31 | C32 | H322 | 178.7° | 65.3° |
H31 | C31 | O31 | HO31 | 128.8° | 180.0° |
N31 | C32 | H321 | H322 | 120.2° | 120.0° |
C32 | N31 | C33 | C34 | 114.8° | 64.2° |
C32 | N31 | C33 | S31 | 168.6° | 180.0° |
C32 | N31 | C33 | H331 | 3.1° | 55.8° |
C32 | N31 | C33 | H332 | 125.2° | 175.8° |
C32 | N31 | S31 | O32 | 33.3° | 22.6° |
C32 | N31 | S31 | O33 | 164.3° | 157.4° |
C32 | N31 | S31 | C41 | 84.3° | 90.0° |
H321 | C32 | N31 | C33 | 61.8° | 159.3° |
H321 | C32 | N31 | S31 | 130.0° | 20.7° |
H322 | C32 | N31 | C33 | 178.5° | 39.3° |
H322 | C32 | N31 | S31 | 10.4° | 140.7° |
C34 | C33 | N31 | H331 | 117.8° | 120.0° |
C34 | C33 | N31 | H332 | 120.0° | 120.0° |
C34 | C33 | H331 | H332 | 118.6° | 120.0° |
C33 | C34 | C35 | C36 | 122.7° | 120.0° |
C33 | C34 | C35 | H34 | 116.8° | 120.0° |
C33 | C34 | C36 | H34 | 117.1° | 120.0° |
C33 | C34 | C35 | H351 | 168.4° | 54.5° |
C33 | C34 | C35 | H352 | 71.6° | 174.5° |
C33 | C34 | C35 | H353 | 48.4° | 65.5° |
C33 | C34 | C36 | H361 | 104.6° | 60.0° |
C33 | C34 | C36 | H362 | 15.4° | 60.0° |
C33 | C34 | C36 | H363 | 135.5° | 180.0° |
C34 | C33 | N31 | S31 | 76.6° | 115.8° |
N31 | C33 | H331 | H332 | 118.6° | 120.0° |
N31 | C33 | C34 | C35 | 123.8° | 65.4° |
N31 | C33 | C34 | C36 | 113.8° | 174.6° |
N31 | C33 | C34 | H34 | 6.6° | 54.7° |
C33 | N31 | S31 | O32 | 134.2° | 157.4° |
C33 | N31 | S31 | O33 | 3.3° | 22.6° |
C33 | N31 | S31 | C41 | 108.2° | 90.0° |
H331 | C33 | C34 | C35 | 118.4° | 174.6° |
H331 | C33 | C34 | C36 | 4.0° | 54.6° |
H331 | C33 | C34 | H34 | 124.4° | 65.4° |
H331 | C33 | N31 | S31 | 165.6° | 124.2° |
H332 | C33 | C34 | C35 | 3.8° | 54.6° |
H332 | C33 | C34 | C36 | 126.2° | 65.4° |
H332 | C33 | C34 | H34 | 113.4° | 174.6° |
H332 | C33 | N31 | S31 | 43.4° | 4.2° |
C35 | C34 | C36 | H34 | 117.6° | 120.0° |
C34 | C35 | H351 | H352 | 120.0° | 120.0° |
C34 | C35 | H351 | H353 | 120.0° | 120.0° |
C34 | C35 | H352 | H353 | 120.0° | 120.0° |
C35 | C34 | C36 | H361 | 20.8° | 60.0° |
C35 | C34 | C36 | H362 | 140.8° | 180.0° |
C35 | C34 | C36 | H363 | 99.2° | 60.0° |
C36 | C34 | C35 | H351 | 45.6° | 65.5° |
C36 | C34 | C35 | H352 | 165.7° | 54.5° |
C36 | C34 | C35 | H353 | 74.3° | 174.5° |
C34 | C36 | H361 | H362 | 120.0° | 120.1° |
C34 | C36 | H361 | H363 | 120.0° | 120.0° |
C34 | C36 | H362 | H363 | 120.1° | 120.0° |
H34 | C34 | C35 | H351 | 74.9° | 174.5° |
H34 | C34 | C35 | H352 | 45.2° | 65.5° |
H34 | C34 | C35 | H353 | 165.2° | 54.5° |
H34 | C34 | C36 | H361 | 138.4° | 180.0° |
H34 | C34 | C36 | H362 | 101.6° | 60.0° |
H34 | C34 | C36 | H363 | 18.4° | 60.0° |
H351 | C35 | H352 | H353 | 119.9° | 120.0° |
H361 | C36 | H362 | H363 | 120.0° | 119.9° |
O32 | S31 | O33 | N31 | 124.9° | 123.2° |
O32 | S31 | O33 | C41 | 118.3° | 123.1° |
O32 | S31 | N31 | C41 | 117.6° | 112.6° |
O32 | S31 | C41 | C42 | 127.0° | 22.6° |
O32 | S31 | C41 | C46 | 52.6° | 157.1° |
O33 | S31 | N31 | C41 | 111.5° | 112.6° |
O33 | S31 | C41 | C42 | 0.3° | 157.4° |
O33 | S31 | C41 | C46 | 179.9° | 22.3° |
N31 | S31 | C41 | C42 | 113.5° | 90.1° |
N31 | S31 | C41 | C46 | 66.9° | 90.3° |
S31 | C41 | C42 | C46 | 179.6° | 179.7° |
S31 | C41 | C42 | C43 | 179.8° | 180.0° |
S31 | C41 | C42 | H42 | 0.2° | 0.1° |
S31 | C41 | C46 | C45 | 179.8° | 179.8° |
S31 | C41 | C46 | H46 | 0.2° | 0.2° |
C41 | C42 | C43 | H42 | 180.0° | 179.9° |
C41 | C42 | C43 | C44 | 0.0° | 0.0° |
C41 | C42 | C43 | H43 | 180.0° | 179.9° |
C42 | C41 | C46 | C45 | 0.2° | 0.5° |
C42 | C41 | C46 | H46 | 179.8° | 179.9° |
C46 | C41 | C42 | C43 | 0.2° | 0.3° |
C46 | C41 | C42 | H42 | 179.8° | 179.8° |
C41 | C46 | C45 | C44 | 0.0° | 0.4° |
C41 | C46 | C45 | H46 | 180.0° | 179.6° |
C41 | C46 | C45 | H45 | 180.0° | 179.8° |
C42 | C43 | C44 | H43 | 180.0° | 179.9° |
C42 | C43 | C44 | C45 | 0.2° | 0.1° |
C42 | C43 | C44 | C3 | 180.0° | 180.0° |
H42 | C42 | C43 | C44 | 180.0° | 180.0° |
H42 | C42 | C43 | H43 | 0.0° | 0.0° |
C43 | C44 | C45 | C3 | 179.8° | 180.0° |
C43 | C44 | C45 | C46 | 0.2° | 0.1° |
C43 | C44 | C45 | H45 | 179.8° | 179.9° |
C43 | C44 | C3 | O2 | 109.7° | 90.0° |
C43 | C44 | C3 | H31A | 132.8° | 150.0° |
C43 | C44 | C3 | H32 | 10.4° | 30.0° |
H43 | C43 | C44 | C45 | 179.8° | 180.0° |
H43 | C43 | C44 | C3 | 0.0° | 0.0° |
C44 | C45 | C46 | H45 | 180.0° | 179.8° |
C44 | C45 | C46 | H46 | 180.0° | 180.0° |
C45 | C44 | C3 | O2 | 70.5° | 90.0° |
C45 | C44 | C3 | H31A | 47.1° | 30.0° |
C45 | C44 | C3 | H32 | 169.5° | 150.0° |
C3 | C44 | C45 | C46 | 180.0° | 179.8° |
C3 | C44 | C45 | H45 | 0.0° | 0.1° |
C44 | C3 | O2 | H31A | 117.6° | 120.1° |
C44 | C3 | O2 | H32 | 120.0° | 120.0° |
C44 | C3 | H31A | H32 | 118.5° | 120.1° |
C44 | C3 | O2 | HO2 | 171.2° | 180.0° |
H45 | C45 | C46 | H46 | 0.0° | 0.2° |
O2 | C3 | H31A | H32 | 118.5° | 119.9° |
H31A | C3 | O2 | HO2 | 53.6° | 59.9° |
H32 | C3 | O2 | HO2 | 68.8° | 60.0° |