MSC
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | O02 | sing | 1.43Å | 1.45Å | |
C01 | C03 | sing | 1.53Å | 1.51Å | |
C01 | C31 | sing | 1.53Å | 1.52Å | |
C01 | H011 | sing | 1.09Å | 1.10Å | |
O02 | H021 | sing | 0.97Å | 0.95Å | |
C03 | O04 | sing | 1.43Å | 1.45Å | |
C03 | C12 | sing | 1.51Å | 1.50Å | |
C03 | H031 | sing | 1.09Å | 1.10Å | |
O04 | C05 | sing | 1.43Å | 1.45Å | |
C05 | C06 | sing | 1.51Å | 1.52Å | |
C05 | H051 | sing | 1.09Å | 1.10Å | |
C05 | H052 | sing | 1.09Å | 1.10Å | |
C06 | C07 | doub | 1.38Å | 1.45Å | Aromatic |
C06 | C11 | sing | 1.38Å | 1.45Å | Aromatic |
C07 | C08 | sing | 1.38Å | 1.44Å | Aromatic |
C07 | H071 | sing | 1.08Å | 1.08Å | |
C08 | C09 | doub | 1.38Å | 1.44Å | Aromatic |
C08 | H081 | sing | 1.08Å | 1.08Å | |
C09 | C10 | sing | 1.38Å | 1.44Å | Aromatic |
C09 | H091 | sing | 1.08Å | 1.08Å | |
C10 | C11 | doub | 1.38Å | 1.44Å | Aromatic |
C10 | H101 | sing | 1.08Å | 1.08Å | |
C11 | H111 | sing | 1.08Å | 1.08Å | |
C12 | O13 | doub | 1.21Å | 1.23Å | |
C12 | N14 | sing | 1.35Å | 1.39Å | |
N14 | C15 | sing | 1.47Å | 1.45Å | |
N14 | H141 | sing | 0.97Å | 1.00Å | |
C15 | C16 | sing | 1.52Å | 1.51Å | |
C15 | C23 | sing | 1.54Å | 1.54Å | |
C15 | H151 | sing | 1.09Å | 1.10Å | |
C16 | C17 | doub | 1.39Å | 1.44Å | Aromatic |
C16 | C21 | sing | 1.38Å | 1.44Å | Aromatic |
C17 | C18 | sing | 1.38Å | 1.45Å | Aromatic |
C17 | H171 | sing | 1.08Å | 1.08Å | |
C18 | C19 | doub | 1.38Å | 1.44Å | Aromatic |
C18 | H181 | sing | 1.08Å | 1.08Å | |
C19 | C20 | sing | 1.38Å | 1.44Å | Aromatic |
C19 | H191 | sing | 1.08Å | 1.08Å | |
C20 | C21 | doub | 1.39Å | 1.44Å | Aromatic |
C20 | H201 | sing | 1.08Å | 1.08Å | |
C21 | C22 | sing | 1.51Å | 1.50Å | |
C22 | C23 | sing | 1.54Å | 1.55Å | |
C22 | H221 | sing | 1.09Å | 1.10Å | |
C22 | H222 | sing | 1.09Å | 1.10Å | |
C23 | O24 | sing | 1.43Å | 1.43Å | |
C23 | H231 | sing | 1.09Å | 1.10Å | |
O24 | H241 | sing | 0.97Å | 0.95Å | |
C31 | O32 | sing | 1.43Å | 1.45Å | |
C31 | C33 | sing | 1.53Å | 1.53Å | |
C31 | H311 | sing | 1.09Å | 1.10Å | |
O32 | H321 | sing | 0.97Å | 0.95Å | |
C33 | O34 | sing | 1.43Å | 1.45Å | |
C33 | C42 | sing | 1.51Å | 1.52Å | |
C33 | H331 | sing | 1.09Å | 1.10Å | |
O34 | C35 | sing | 1.43Å | 1.44Å | |
C35 | C36 | sing | 1.51Å | 1.52Å | |
C35 | H351 | sing | 1.09Å | 1.10Å | |
C35 | H352 | sing | 1.09Å | 1.10Å | |
C36 | C37 | doub | 1.38Å | 1.45Å | Aromatic |
C36 | C41 | sing | 1.38Å | 1.45Å | Aromatic |
C37 | C38 | sing | 1.38Å | 1.44Å | Aromatic |
C37 | H371 | sing | 1.08Å | 1.08Å | |
C38 | C39 | doub | 1.38Å | 1.44Å | Aromatic |
C38 | H381 | sing | 1.08Å | 1.08Å | |
C39 | C40 | sing | 1.38Å | 1.44Å | Aromatic |
C39 | H391 | sing | 1.08Å | 1.08Å | |
C40 | C41 | doub | 1.38Å | 1.43Å | Aromatic |
C40 | H401 | sing | 1.08Å | 1.08Å | |
C41 | H411 | sing | 1.08Å | 1.08Å | |
C42 | O43 | doub | 1.21Å | 1.23Å | |
C42 | N44 | sing | 1.35Å | 1.38Å | |
N44 | C45 | sing | 1.46Å | 1.46Å | |
N44 | H441 | sing | 0.97Å | 1.00Å | |
C45 | C46 | sing | 1.51Å | 1.45Å | |
C45 | H451 | sing | 1.09Å | 1.10Å | |
C45 | H452 | sing | 1.09Å | 1.10Å | |
C46 | C47 | doub | 1.38Å | 1.45Å | Aromatic |
C46 | C51 | sing | 1.38Å | 1.44Å | Aromatic |
C47 | C48 | sing | 1.38Å | 1.45Å | Aromatic |
C47 | F | sing | 1.35Å | 1.33Å | |
C48 | C49 | doub | 1.38Å | 1.44Å | Aromatic |
C48 | H481 | sing | 1.08Å | 1.08Å | |
C49 | C50 | sing | 1.38Å | 1.44Å | Aromatic |
C49 | H491 | sing | 1.08Å | 1.08Å | |
C50 | C51 | doub | 1.38Å | 1.45Å | Aromatic |
C50 | H501 | sing | 1.08Å | 1.08Å | |
C51 | CL | sing | 1.74Å | 2.03Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O02 | C01 | C03 | 110.9° | 109.5° |
O02 | C01 | C31 | 108.7° | 109.5° |
O02 | C01 | H011 | 110.6° | 109.5° |
C01 | O02 | H021 | 109.5° | 106.8° |
C03 | C01 | C31 | 113.6° | 109.4° |
C03 | C01 | H011 | 105.4° | 109.5° |
C01 | C03 | O04 | 110.8° | 109.5° |
C01 | C03 | C12 | 104.9° | 109.5° |
C01 | C03 | H031 | 111.6° | 109.5° |
C31 | C01 | H011 | 107.7° | 109.5° |
C01 | C31 | O32 | 107.2° | 109.5° |
C01 | C31 | C33 | 114.0° | 109.4° |
C01 | C31 | H311 | 108.2° | 109.4° |
O04 | C03 | C12 | 109.3° | 109.5° |
O04 | C03 | H031 | 107.3° | 109.5° |
C03 | O04 | C05 | 112.5° | 106.8° |
C12 | C03 | H031 | 113.0° | 109.4° |
C03 | C12 | O13 | 120.3° | 120.0° |
C03 | C12 | N14 | 118.3° | 120.0° |
O04 | C05 | C06 | 114.1° | 109.5° |
O04 | C05 | H051 | 106.9° | 109.5° |
O04 | C05 | H052 | 107.9° | 109.4° |
C06 | C05 | H051 | 106.9° | 109.5° |
C06 | C05 | H052 | 108.0° | 109.5° |
C05 | C06 | C07 | 120.1° | 120.0° |
C05 | C06 | C11 | 120.1° | 120.0° |
H051 | C05 | H052 | 113.1° | 109.5° |
C07 | C06 | C11 | 119.7° | 120.0° |
C06 | C07 | C08 | 119.9° | 120.0° |
C06 | C07 | H071 | 120.1° | 119.9° |
C06 | C11 | C10 | 120.1° | 120.0° |
C06 | C11 | H111 | 119.9° | 120.0° |
C08 | C07 | H071 | 120.0° | 120.0° |
C07 | C08 | C09 | 119.9° | 120.0° |
C07 | C08 | H081 | 120.1° | 120.0° |
C09 | C08 | H081 | 120.0° | 120.0° |
C08 | C09 | C10 | 120.3° | 120.0° |
C08 | C09 | H091 | 119.8° | 120.0° |
C10 | C09 | H091 | 119.8° | 120.0° |
C09 | C10 | C11 | 120.0° | 120.0° |
C09 | C10 | H101 | 120.0° | 120.0° |
C11 | C10 | H101 | 120.0° | 119.9° |
C10 | C11 | H111 | 119.9° | 120.0° |
O13 | C12 | N14 | 121.4° | 120.0° |
C12 | N14 | C15 | 122.5° | 120.0° |
C12 | N14 | H141 | 118.8° | 120.0° |
C15 | N14 | H141 | 118.8° | 120.0° |
N14 | C15 | C16 | 113.6° | 110.3° |
N14 | C15 | C23 | 116.5° | 110.5° |
N14 | C15 | H151 | 99.1° | 110.3° |
C16 | C15 | C23 | 100.5° | 104.9° |
C16 | C15 | H151 | 115.5° | 110.3° |
C15 | C16 | C17 | 129.8° | 130.3° |
C15 | C16 | C21 | 110.4° | 109.8° |
C23 | C15 | H151 | 112.5° | 110.4° |
C15 | C23 | C22 | 107.0° | 102.6° |
C15 | C23 | O24 | 108.4° | 110.8° |
C15 | C23 | H231 | 112.2° | 110.8° |
C17 | C16 | C21 | 119.7° | 119.9° |
C16 | C17 | C18 | 119.4° | 120.2° |
C16 | C17 | H171 | 120.3° | 119.9° |
C16 | C21 | C20 | 121.4° | 119.8° |
C16 | C21 | C22 | 110.2° | 109.8° |
C18 | C17 | H171 | 120.3° | 119.9° |
C17 | C18 | C19 | 120.0° | 120.0° |
C17 | C18 | H181 | 120.0° | 120.0° |
C19 | C18 | H181 | 120.0° | 120.0° |
C18 | C19 | C20 | 120.9° | 119.9° |
C18 | C19 | H191 | 119.5° | 120.0° |
C20 | C19 | H191 | 119.6° | 120.1° |
C19 | C20 | C21 | 118.5° | 120.3° |
C19 | C20 | H201 | 120.7° | 119.9° |
C21 | C20 | H201 | 120.8° | 119.8° |
C20 | C21 | C22 | 128.4° | 130.4° |
C21 | C22 | C23 | 101.3° | 105.2° |
C21 | C22 | H221 | 114.0° | 110.3° |
C21 | C22 | H222 | 112.3° | 110.3° |
C23 | C22 | H221 | 114.0° | 110.3° |
C23 | C22 | H222 | 112.3° | 110.3° |
C22 | C23 | O24 | 110.6° | 110.9° |
C22 | C23 | H231 | 110.0° | 110.8° |
H221 | C22 | H222 | 103.3° | 110.4° |
O24 | C23 | H231 | 108.7° | 110.8° |
C23 | O24 | H241 | 109.5° | 106.8° |
O32 | C31 | C33 | 110.1° | 109.5° |
O32 | C31 | H311 | 112.2° | 109.5° |
C31 | O32 | H321 | 109.5° | 106.8° |
C33 | C31 | H311 | 105.1° | 109.4° |
C31 | C33 | O34 | 111.1° | 109.5° |
C31 | C33 | C42 | 107.5° | 109.5° |
C31 | C33 | H331 | 109.8° | 109.5° |
O34 | C33 | C42 | 109.8° | 109.5° |
O34 | C33 | H331 | 107.6° | 109.4° |
C33 | O34 | C35 | 113.2° | 106.9° |
C42 | C33 | H331 | 111.1° | 109.5° |
C33 | C42 | O43 | 121.1° | 120.0° |
C33 | C42 | N44 | 118.4° | 120.0° |
O34 | C35 | C36 | 113.5° | 109.5° |
O34 | C35 | H351 | 107.2° | 109.4° |
O34 | C35 | H352 | 108.1° | 109.5° |
C36 | C35 | H351 | 107.2° | 109.5° |
C36 | C35 | H352 | 108.1° | 109.5° |
C35 | C36 | C37 | 120.1° | 120.1° |
C35 | C36 | C41 | 120.0° | 120.0° |
H351 | C35 | H352 | 112.7° | 109.5° |
C37 | C36 | C41 | 119.8° | 120.0° |
C36 | C37 | C38 | 119.9° | 120.0° |
C36 | C37 | H371 | 120.1° | 120.0° |
C36 | C41 | C40 | 119.8° | 120.0° |
C36 | C41 | H411 | 120.1° | 120.0° |
C38 | C37 | H371 | 120.1° | 120.0° |
C37 | C38 | C39 | 120.0° | 120.0° |
C37 | C38 | H381 | 120.0° | 120.0° |
C39 | C38 | H381 | 120.0° | 120.0° |
C38 | C39 | C40 | 120.5° | 120.0° |
C38 | C39 | H391 | 119.7° | 120.0° |
C40 | C39 | H391 | 119.8° | 120.0° |
C39 | C40 | C41 | 120.0° | 120.0° |
C39 | C40 | H401 | 120.0° | 120.0° |
C41 | C40 | H401 | 120.0° | 120.1° |
C40 | C41 | H411 | 120.1° | 120.0° |
O43 | C42 | N44 | 120.3° | 120.0° |
C42 | N44 | C45 | 122.2° | 120.0° |
C42 | N44 | H441 | 118.9° | 120.0° |
C45 | N44 | H441 | 118.9° | 120.0° |
N44 | C45 | C46 | 118.9° | 109.4° |
N44 | C45 | H451 | 104.2° | 109.5° |
N44 | C45 | H452 | 106.4° | 109.5° |
C46 | C45 | H451 | 104.3° | 109.4° |
C46 | C45 | H452 | 106.4° | 109.5° |
C45 | C46 | C47 | 120.6° | 120.0° |
C45 | C46 | C51 | 119.8° | 120.0° |
H451 | C45 | H452 | 117.2° | 109.5° |
C47 | C46 | C51 | 119.5° | 120.0° |
C46 | C47 | C48 | 119.8° | 120.0° |
C46 | C47 | F | 120.3° | 120.0° |
C46 | C51 | C50 | 120.5° | 120.0° |
C46 | C51 | CL | 119.4° | 120.0° |
C48 | C47 | F | 119.9° | 120.0° |
C47 | C48 | C49 | 120.2° | 120.0° |
C47 | C48 | H481 | 119.9° | 120.0° |
C49 | C48 | H481 | 119.9° | 120.0° |
C48 | C49 | C50 | 120.2° | 120.0° |
C48 | C49 | H491 | 119.9° | 119.9° |
C50 | C49 | H491 | 119.9° | 120.0° |
C49 | C50 | C51 | 119.6° | 120.0° |
C49 | C50 | H501 | 120.2° | 119.9° |
C51 | C50 | H501 | 120.2° | 120.0° |
C50 | C51 | CL | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O02 | C01 | C03 | C31 | 122.7° | 120.0° |
O02 | C01 | C03 | H011 | 119.6° | 120.0° |
O02 | C01 | C31 | H011 | 119.8° | 120.0° |
O02 | C01 | C03 | O04 | 178.7° | 174.7° |
O02 | C01 | C03 | C12 | 63.5° | 65.3° |
O02 | C01 | C03 | H031 | 59.2° | 54.7° |
O02 | C01 | C31 | O32 | 45.5° | 62.3° |
O02 | C01 | C31 | C33 | 76.7° | 57.7° |
O02 | C01 | C31 | H311 | 166.7° | 177.6° |
C03 | C01 | C31 | H011 | 116.3° | 120.0° |
C03 | C01 | O02 | H021 | 161.2° | 60.0° |
C01 | C03 | O04 | C12 | 115.1° | 120.0° |
C01 | C03 | O04 | H031 | 122.0° | 120.0° |
C01 | C03 | C12 | H031 | 121.7° | 120.0° |
C01 | C03 | O04 | C05 | 145.5° | 148.0° |
C01 | C03 | C12 | O13 | 64.5° | 115.0° |
C01 | C03 | C12 | N14 | 116.5° | 65.0° |
C03 | C01 | C31 | O32 | 78.4° | 57.7° |
C03 | C01 | C31 | C33 | 159.4° | 177.7° |
C03 | C01 | C31 | H311 | 42.8° | 62.4° |
C31 | C01 | O02 | H021 | 73.3° | 60.0° |
C31 | C01 | C03 | O04 | 56.0° | 54.7° |
C31 | C01 | C03 | C12 | 173.8° | 174.7° |
C31 | C01 | C03 | H031 | 63.5° | 65.3° |
C01 | C31 | O32 | C33 | 124.6° | 120.0° |
C01 | C31 | O32 | H311 | 118.7° | 120.0° |
C01 | C31 | C33 | H311 | 118.3° | 119.9° |
C01 | C31 | O32 | H321 | 96.4° | 60.0° |
C01 | C31 | C33 | O34 | 29.9° | 54.6° |
C01 | C31 | C33 | C42 | 90.2° | 174.6° |
C01 | C31 | C33 | H331 | 148.8° | 65.4° |
H011 | C01 | O02 | H021 | 44.7° | 180.0° |
H011 | C01 | C03 | O04 | 61.6° | 65.3° |
H011 | C01 | C03 | C12 | 56.2° | 54.7° |
H011 | C01 | C03 | H031 | 178.8° | 174.7° |
H011 | C01 | C31 | O32 | 165.3° | 177.7° |
H011 | C01 | C31 | C33 | 43.1° | 62.3° |
H011 | C01 | C31 | H311 | 73.5° | 57.6° |
O04 | C03 | C12 | H031 | 119.4° | 120.0° |
C03 | O04 | C05 | C06 | 74.8° | 175.5° |
C03 | O04 | C05 | H051 | 167.2° | 55.5° |
C03 | O04 | C05 | H052 | 45.2° | 64.5° |
O04 | C03 | C12 | O13 | 54.3° | 5.1° |
O04 | C03 | C12 | N14 | 124.6° | 175.0° |
C12 | C03 | O04 | C05 | 99.4° | 92.0° |
C03 | C12 | O13 | N14 | 178.9° | 179.9° |
C03 | C12 | N14 | C15 | 179.4° | 180.0° |
C03 | C12 | N14 | H141 | 0.6° | 0.0° |
H031 | C03 | O04 | C05 | 23.5° | 27.9° |
H031 | C03 | C12 | O13 | 173.7° | 125.1° |
H031 | C03 | C12 | N14 | 5.2° | 55.0° |
O04 | C05 | C06 | H051 | 118.0° | 120.0° |
O04 | C05 | C06 | H052 | 120.0° | 120.0° |
O04 | C05 | H051 | H052 | 118.7° | 119.9° |
O04 | C05 | C06 | C07 | 59.8° | 90.0° |
O04 | C05 | C06 | C11 | 116.1° | 90.3° |
C06 | C05 | H051 | H052 | 118.7° | 120.0° |
C05 | C06 | C07 | C11 | 175.9° | 179.7° |
C05 | C06 | C07 | C08 | 175.1° | 180.0° |
C05 | C06 | C07 | H071 | 4.9° | 0.0° |
C05 | C06 | C11 | C10 | 175.2° | 179.8° |
C05 | C06 | C11 | H111 | 4.8° | 0.3° |
H051 | C05 | C06 | C07 | 58.2° | 30.0° |
H051 | C05 | C06 | C11 | 125.9° | 149.7° |
H052 | C05 | C06 | C07 | 179.8° | 150.0° |
H052 | C05 | C06 | C11 | 3.9° | 29.7° |
C06 | C07 | C08 | H071 | 180.0° | 180.0° |
C06 | C07 | C08 | C09 | 0.4° | 0.0° |
C06 | C07 | C08 | H081 | 179.6° | 179.9° |
C07 | C06 | C11 | C10 | 0.7° | 0.5° |
C07 | C06 | C11 | H111 | 179.3° | 180.0° |
C11 | C06 | C07 | C08 | 0.8° | 0.3° |
C11 | C06 | C07 | H071 | 179.1° | 179.7° |
C06 | C11 | C10 | C09 | 0.1° | 0.5° |
C06 | C11 | C10 | H111 | 180.0° | 179.5° |
C06 | C11 | C10 | H101 | 179.8° | 179.7° |
C07 | C08 | C09 | H081 | 180.0° | 179.9° |
C07 | C08 | C09 | C10 | 0.2° | 0.1° |
C07 | C08 | C09 | H091 | 179.8° | 180.0° |
H071 | C07 | C08 | C09 | 179.6° | 180.0° |
H071 | C07 | C08 | H081 | 0.4° | 0.1° |
C08 | C09 | C10 | H091 | 180.0° | 180.0° |
C08 | C09 | C10 | C11 | 0.3° | 0.2° |
C08 | C09 | C10 | H101 | 179.7° | 180.0° |
H081 | C08 | C09 | C10 | 179.8° | 180.0° |
H081 | C08 | C09 | H091 | 0.2° | 0.0° |
C09 | C10 | C11 | H101 | 180.0° | 179.8° |
C09 | C10 | C11 | H111 | 179.9° | 180.0° |
H091 | C09 | C10 | C11 | 179.7° | 179.8° |
H091 | C09 | C10 | H101 | 0.3° | 0.0° |
H101 | C10 | C11 | H111 | 0.1° | 0.2° |
O13 | C12 | N14 | C15 | 0.4° | 0.0° |
O13 | C12 | N14 | H141 | 179.5° | 180.0° |
C12 | N14 | C15 | H141 | 180.0° | 180.0° |
C12 | N14 | C15 | C16 | 97.2° | 86.5° |
C12 | N14 | C15 | C23 | 146.7° | 158.0° |
C12 | N14 | C15 | H151 | 25.8° | 35.7° |
N14 | C15 | C16 | C23 | 125.2° | 119.0° |
N14 | C15 | C16 | H151 | 113.5° | 122.1° |
N14 | C15 | C23 | H151 | 113.4° | 122.2° |
N14 | C15 | C16 | C17 | 34.4° | 43.9° |
N14 | C15 | C16 | C21 | 144.7° | 136.2° |
N14 | C15 | C23 | C22 | 154.4° | 145.3° |
N14 | C15 | C23 | O24 | 35.2° | 26.9° |
N14 | C15 | C23 | H231 | 84.8° | 96.4° |
H141 | N14 | C15 | C16 | 82.8° | 93.5° |
H141 | N14 | C15 | C23 | 33.3° | 22.0° |
H141 | N14 | C15 | H151 | 154.1° | 144.4° |
C16 | C15 | C23 | H151 | 123.4° | 118.9° |
C15 | C16 | C17 | C21 | 179.0° | 180.0° |
C15 | C16 | C17 | C18 | 179.8° | 180.0° |
C15 | C16 | C17 | H171 | 0.2° | 0.1° |
C15 | C16 | C21 | C20 | 179.8° | 180.0° |
C15 | C16 | C21 | C22 | 0.4° | 0.0° |
C16 | C15 | C23 | C22 | 31.3° | 26.4° |
C16 | C15 | C23 | O24 | 88.0° | 92.0° |
C16 | C15 | C23 | H231 | 152.0° | 144.7° |
C23 | C15 | C16 | C17 | 159.6° | 162.8° |
C23 | C15 | C16 | C21 | 19.5° | 17.2° |
C15 | C23 | C22 | C21 | 31.3° | 26.5° |
C15 | C23 | C22 | O24 | 117.8° | 118.3° |
C15 | C23 | C22 | H231 | 122.1° | 118.3° |
C15 | C23 | C22 | H221 | 154.2° | 145.3° |
C15 | C23 | C22 | H222 | 88.7° | 92.5° |
C15 | C23 | O24 | H231 | 122.1° | 123.4° |
C15 | C23 | O24 | H241 | 99.5° | 177.3° |
H151 | C15 | C16 | C17 | 79.1° | 78.2° |
H151 | C15 | C16 | C21 | 101.7° | 101.7° |
H151 | C15 | C23 | C22 | 92.1° | 92.5° |
H151 | C15 | C23 | O24 | 148.6° | 149.2° |
H151 | C15 | C23 | H231 | 28.6° | 25.8° |
C16 | C17 | C18 | H171 | 180.0° | 180.0° |
C16 | C17 | C18 | C19 | 0.4° | 0.0° |
C16 | C17 | C18 | H181 | 179.6° | 180.0° |
C17 | C16 | C21 | C20 | 0.6° | 0.0° |
C17 | C16 | C21 | C22 | 178.8° | 180.0° |
C21 | C16 | C17 | C18 | 0.7° | 0.0° |
C21 | C16 | C17 | H171 | 179.3° | 180.0° |
C16 | C21 | C20 | C19 | 0.1° | 0.0° |
C16 | C21 | C20 | C22 | 179.3° | 179.9° |
C16 | C21 | C20 | H201 | 179.9° | 180.0° |
C16 | C21 | C22 | C23 | 18.9° | 17.2° |
C16 | C21 | C22 | H221 | 141.8° | 136.1° |
C16 | C21 | C22 | H222 | 101.1° | 101.7° |
C17 | C18 | C19 | H181 | 180.0° | 180.0° |
C17 | C18 | C19 | C20 | 0.1° | 0.0° |
C17 | C18 | C19 | H191 | 179.9° | 180.0° |
H171 | C17 | C18 | C19 | 179.6° | 180.0° |
H171 | C17 | C18 | H181 | 0.4° | 0.0° |
C18 | C19 | C20 | H191 | 180.0° | 179.9° |
C18 | C19 | C20 | C21 | 0.2° | 0.0° |
C18 | C19 | C20 | H201 | 179.8° | 180.0° |
H181 | C18 | C19 | C20 | 179.9° | 180.0° |
H181 | C18 | C19 | H191 | 0.1° | 0.0° |
C19 | C20 | C21 | H201 | 180.0° | 180.0° |
C19 | C20 | C21 | C22 | 179.2° | 179.9° |
H191 | C19 | C20 | C21 | 179.8° | 179.9° |
H191 | C19 | C20 | H201 | 0.2° | 0.1° |
C20 | C21 | C22 | C23 | 160.4° | 162.8° |
C20 | C21 | C22 | H221 | 37.6° | 44.0° |
C20 | C21 | C22 | H222 | 79.5° | 78.2° |
H201 | C20 | C21 | C22 | 0.9° | 0.1° |
C21 | C22 | C23 | H221 | 122.9° | 118.8° |
C21 | C22 | C23 | H222 | 120.0° | 118.9° |
C21 | C22 | H221 | H222 | 122.2° | 122.1° |
C21 | C22 | C23 | O24 | 86.5° | 91.8° |
C21 | C22 | C23 | H231 | 153.4° | 144.8° |
C23 | C22 | H221 | H222 | 122.2° | 122.2° |
C22 | C23 | O24 | H231 | 120.9° | 123.4° |
C22 | C23 | O24 | H241 | 143.5° | 64.1° |
H221 | C22 | C23 | O24 | 36.4° | 27.0° |
H221 | C22 | C23 | H231 | 83.7° | 96.4° |
H222 | C22 | C23 | O24 | 153.5° | 149.3° |
H222 | C22 | C23 | H231 | 33.4° | 25.9° |
H231 | C23 | O24 | H241 | 22.6° | 59.3° |
O32 | C31 | C33 | H311 | 121.1° | 120.1° |
O32 | C31 | C33 | O34 | 90.7° | 174.6° |
O32 | C31 | C33 | C42 | 149.2° | 65.3° |
O32 | C31 | C33 | H331 | 28.2° | 54.6° |
C33 | C31 | O32 | H321 | 28.2° | 60.0° |
C31 | C33 | O34 | C42 | 118.8° | 120.1° |
C31 | C33 | O34 | H331 | 120.2° | 120.0° |
C31 | C33 | C42 | H331 | 120.2° | 120.0° |
C31 | C33 | O34 | C35 | 145.9° | 149.2° |
C31 | C33 | C42 | O43 | 56.8° | 115.0° |
C31 | C33 | C42 | N44 | 126.8° | 64.9° |
H311 | C31 | O32 | H321 | 144.9° | 180.0° |
H311 | C31 | C33 | O34 | 148.2° | 65.3° |
H311 | C31 | C33 | C42 | 28.1° | 54.7° |
H311 | C31 | C33 | H331 | 92.9° | 174.7° |
O34 | C33 | C42 | H331 | 118.8° | 119.9° |
C33 | O34 | C35 | C36 | 85.4° | 175.3° |
C33 | O34 | C35 | H351 | 156.4° | 55.4° |
C33 | O34 | C35 | H352 | 34.6° | 64.7° |
O34 | C33 | C42 | O43 | 64.2° | 5.1° |
O34 | C33 | C42 | N44 | 112.2° | 175.0° |
C42 | C33 | O34 | C35 | 95.3° | 90.7° |
C33 | C42 | O43 | N44 | 176.3° | 179.9° |
C33 | C42 | N44 | C45 | 179.9° | 180.0° |
C33 | C42 | N44 | H441 | 0.1° | 0.1° |
H331 | C33 | O34 | C35 | 25.7° | 29.2° |
H331 | C33 | C42 | O43 | 177.0° | 125.0° |
H331 | C33 | C42 | N44 | 6.6° | 55.1° |
O34 | C35 | C36 | H351 | 118.2° | 119.9° |
O34 | C35 | C36 | H352 | 120.0° | 120.0° |
O34 | C35 | H351 | H352 | 118.9° | 120.0° |
O34 | C35 | C36 | C37 | 133.8° | 90.0° |
O34 | C35 | C36 | C41 | 42.6° | 90.3° |
C36 | C35 | H351 | H352 | 118.9° | 120.1° |
C35 | C36 | C37 | C41 | 176.4° | 179.7° |
C35 | C36 | C37 | C38 | 175.6° | 180.0° |
C35 | C36 | C37 | H371 | 4.5° | 0.0° |
C35 | C36 | C41 | C40 | 175.7° | 179.8° |
C35 | C36 | C41 | H411 | 4.3° | 0.2° |
H351 | C35 | C36 | C37 | 108.0° | 29.9° |
H351 | C35 | C36 | C41 | 75.6° | 149.8° |
H352 | C35 | C36 | C37 | 13.8° | 150.0° |
H352 | C35 | C36 | C41 | 162.6° | 29.7° |
C36 | C37 | C38 | H371 | 180.0° | 180.0° |
C36 | C37 | C38 | C39 | 0.4° | 0.0° |
C36 | C37 | C38 | H381 | 179.6° | 179.9° |
C37 | C36 | C41 | C40 | 0.7° | 0.5° |
C37 | C36 | C41 | H411 | 179.3° | 179.9° |
C41 | C36 | C37 | C38 | 0.8° | 0.3° |
C41 | C36 | C37 | H371 | 179.1° | 179.7° |
C36 | C41 | C40 | C39 | 0.2° | 0.4° |
C36 | C41 | C40 | H411 | 180.0° | 179.6° |
C36 | C41 | C40 | H401 | 179.8° | 179.7° |
C37 | C38 | C39 | H381 | 180.0° | 179.9° |
C37 | C38 | C39 | C40 | 0.1° | 0.1° |
C37 | C38 | C39 | H391 | 179.9° | 180.0° |
H371 | C37 | C38 | C39 | 179.5° | 180.0° |
H371 | C37 | C38 | H381 | 0.5° | 0.1° |
C38 | C39 | C40 | H391 | 180.0° | 179.9° |
C38 | C39 | C40 | C41 | 0.2° | 0.1° |
C38 | C39 | C40 | H401 | 179.8° | 180.0° |
H381 | C38 | C39 | C40 | 179.9° | 180.0° |
H381 | C38 | C39 | H391 | 0.1° | 0.1° |
C39 | C40 | C41 | H401 | 180.0° | 179.8° |
C39 | C40 | C41 | H411 | 179.8° | 180.0° |
H391 | C39 | C40 | C41 | 179.8° | 179.8° |
H391 | C39 | C40 | H401 | 0.3° | 0.0° |
H401 | C40 | C41 | H411 | 0.2° | 0.1° |
O43 | C42 | N44 | C45 | 3.4° | 0.1° |
O43 | C42 | N44 | H441 | 176.6° | 180.0° |
C42 | N44 | C45 | H441 | 180.0° | 180.0° |
C42 | N44 | C45 | C46 | 142.3° | 180.0° |
C42 | N44 | C45 | H451 | 26.9° | 60.0° |
C42 | N44 | C45 | H452 | 97.7° | 60.1° |
N44 | C45 | C46 | H451 | 115.5° | 120.0° |
N44 | C45 | C46 | H452 | 120.0° | 120.0° |
N44 | C45 | H451 | H452 | 117.3° | 120.1° |
N44 | C45 | C46 | C47 | 109.6° | 90.0° |
N44 | C45 | C46 | C51 | 68.8° | 90.3° |
H441 | N44 | C45 | C46 | 37.7° | 0.0° |
H441 | N44 | C45 | H451 | 153.2° | 119.9° |
H441 | N44 | C45 | H452 | 82.3° | 120.0° |
C46 | C45 | H451 | H452 | 117.3° | 120.0° |
C45 | C46 | C47 | C51 | 178.4° | 179.8° |
C45 | C46 | C47 | C48 | 178.3° | 180.0° |
C45 | C46 | C47 | F | 0.5° | 0.0° |
C45 | C46 | C51 | C50 | 178.3° | 179.8° |
C45 | C46 | C51 | CL | 1.8° | 0.2° |
H451 | C45 | C46 | C47 | 134.9° | 30.0° |
H451 | C45 | C46 | C51 | 46.7° | 149.7° |
H452 | C45 | C46 | C47 | 10.4° | 150.0° |
H452 | C45 | C46 | C51 | 171.2° | 29.7° |
C46 | C47 | C48 | F | 178.8° | 179.9° |
C46 | C47 | C48 | C49 | 0.0° | 0.1° |
C46 | C47 | C48 | H481 | 180.0° | 180.0° |
C47 | C46 | C51 | C50 | 0.0° | 0.5° |
C47 | C46 | C51 | CL | 179.8° | 180.0° |
C51 | C46 | C47 | C48 | 0.0° | 0.2° |
C51 | C46 | C47 | F | 178.9° | 179.7° |
C46 | C51 | C50 | C49 | 0.0° | 0.5° |
C46 | C51 | C50 | CL | 179.9° | 179.5° |
C46 | C51 | C50 | H501 | 180.0° | 179.8° |
C47 | C48 | C49 | H481 | 180.0° | 180.0° |
C47 | C48 | C49 | C50 | 0.0° | 0.0° |
C47 | C48 | C49 | H491 | 180.0° | 180.0° |
F | C47 | C48 | C49 | 178.8° | 180.0° |
F | C47 | C48 | H481 | 1.1° | 0.1° |
C48 | C49 | C50 | H491 | 180.0° | 180.0° |
C48 | C49 | C50 | C51 | 0.0° | 0.2° |
C48 | C49 | C50 | H501 | 180.0° | 180.0° |
H481 | C48 | C49 | C50 | 180.0° | 180.0° |
H481 | C48 | C49 | H491 | 0.0° | 0.0° |
C49 | C50 | C51 | H501 | 180.0° | 179.7° |
C49 | C50 | C51 | CL | 179.8° | 180.0° |
H491 | C49 | C50 | C51 | 180.0° | 179.8° |
H491 | C49 | C50 | H501 | 0.0° | 0.0° |
H501 | C50 | C51 | CL | 0.2° | 0.2° |