BE6
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | C02 | doub | 1.38Å | 1.46Å | Aromatic |
C01 | C06 | sing | 1.39Å | 1.48Å | Aromatic |
C01 | C23 | sing | 1.51Å | 1.54Å | |
C02 | C03 | sing | 1.38Å | 1.44Å | Aromatic |
C02 | H02 | sing | 1.08Å | 1.10Å | |
C03 | C04 | doub | 1.38Å | 1.46Å | Aromatic |
C03 | F50 | sing | 1.35Å | 1.27Å | |
C04 | C05 | sing | 1.38Å | 1.47Å | Aromatic |
C04 | H04 | sing | 1.08Å | 1.10Å | |
C05 | C06 | doub | 1.38Å | 1.45Å | Aromatic |
C05 | H05 | sing | 1.08Å | 1.10Å | |
C06 | F51 | sing | 1.35Å | 1.53Å | |
C07 | C08 | doub | 1.38Å | 1.46Å | Aromatic |
C07 | C12 | sing | 1.38Å | 1.45Å | Aromatic |
C07 | C13 | sing | 1.51Å | 1.52Å | |
C08 | C09 | sing | 1.38Å | 1.48Å | Aromatic |
C08 | F52 | sing | 1.35Å | 1.20Å | |
C09 | C10 | doub | 1.38Å | 1.48Å | Aromatic |
C09 | H09 | sing | 1.08Å | 1.10Å | |
C10 | C11 | sing | 1.38Å | 1.48Å | Aromatic |
C10 | H10 | sing | 1.08Å | 1.10Å | |
C11 | C12 | doub | 1.38Å | 1.43Å | Aromatic |
C11 | F49 | sing | 1.35Å | 1.39Å | |
C12 | H12 | sing | 1.08Å | 1.10Å | |
C13 | O14 | sing | 1.43Å | 1.45Å | |
C13 | H131 | sing | 1.09Å | 1.11Å | |
C13 | H132 | sing | 1.09Å | 1.12Å | |
O14 | C15 | sing | 1.43Å | 1.52Å | |
C15 | C16 | sing | 1.53Å | 1.52Å | |
C15 | C26 | sing | 1.51Å | 1.50Å | |
C15 | H15 | sing | 1.09Å | 1.11Å | |
C16 | C17 | sing | 1.53Å | 1.48Å | |
C16 | O25 | sing | 1.43Å | 1.47Å | |
C16 | H16 | sing | 1.09Å | 1.12Å | |
C17 | C18 | sing | 1.53Å | 1.58Å | |
C17 | O24 | sing | 1.43Å | 1.45Å | |
C17 | H17 | sing | 1.09Å | 1.11Å | |
C18 | C19 | sing | 1.51Å | 1.51Å | |
C18 | O22 | sing | 1.43Å | 1.48Å | |
C18 | H18 | sing | 1.09Å | 1.12Å | |
C19 | O20 | doub | 1.21Å | 1.24Å | |
C19 | N21 | sing | 1.35Å | 1.37Å | |
N21 | C39 | sing | 1.47Å | 1.44Å | |
N21 | H21 | sing | 0.97Å | 1.02Å | |
O22 | C23 | sing | 1.43Å | 1.46Å | |
C23 | H231 | sing | 1.09Å | 1.12Å | |
C23 | H232 | sing | 1.09Å | 1.11Å | |
O24 | H24 | sing | 0.97Å | 0.95Å | |
O25 | H25 | sing | 0.97Å | 0.95Å | |
C26 | O27 | doub | 1.21Å | 1.25Å | |
C26 | N28 | sing | 1.35Å | 1.38Å | |
N28 | C29 | sing | 1.47Å | 1.45Å | |
N28 | H28 | sing | 0.97Å | 1.02Å | |
C29 | C30 | sing | 1.52Å | 1.49Å | |
C29 | C35 | sing | 1.54Å | 1.56Å | |
C29 | H29 | sing | 1.09Å | 1.11Å | |
C30 | C31 | doub | 1.38Å | 1.45Å | Aromatic |
C30 | C32 | sing | 1.38Å | 1.46Å | Aromatic |
C31 | C37 | sing | 1.38Å | 1.46Å | Aromatic |
C31 | C38 | sing | 1.51Å | 1.48Å | |
C32 | C33 | doub | 1.38Å | 1.48Å | Aromatic |
C32 | H32 | sing | 1.08Å | 1.10Å | |
C33 | C34 | sing | 1.38Å | 1.45Å | Aromatic |
C33 | H33 | sing | 1.08Å | 1.10Å | |
C34 | C37 | doub | 1.38Å | 1.46Å | Aromatic |
C34 | H34 | sing | 1.08Å | 1.10Å | |
C35 | O36 | sing | 1.43Å | 1.44Å | |
C35 | C38 | sing | 1.54Å | 1.55Å | |
C35 | H35 | sing | 1.09Å | 1.12Å | |
O36 | H36 | sing | 0.97Å | 0.95Å | |
C37 | H37 | sing | 1.08Å | 1.10Å | |
C38 | H381 | sing | 1.09Å | 1.11Å | |
C38 | H382 | sing | 1.09Å | 1.11Å | |
C39 | C40 | sing | 1.51Å | 1.53Å | |
C39 | C45 | sing | 1.54Å | 1.54Å | |
C39 | H39 | sing | 1.09Å | 1.11Å | |
C40 | C41 | doub | 1.38Å | 1.44Å | Aromatic |
C40 | C42 | sing | 1.38Å | 1.45Å | Aromatic |
C41 | C47 | sing | 1.38Å | 1.46Å | Aromatic |
C41 | C48 | sing | 1.51Å | 1.50Å | |
C42 | C43 | doub | 1.38Å | 1.48Å | Aromatic |
C42 | H42 | sing | 1.08Å | 1.10Å | |
C43 | C44 | sing | 1.38Å | 1.45Å | Aromatic |
C43 | H43 | sing | 1.08Å | 1.10Å | |
C44 | C47 | doub | 1.38Å | 1.45Å | Aromatic |
C44 | H44 | sing | 1.08Å | 1.10Å | |
C45 | O46 | sing | 1.43Å | 1.46Å | |
C45 | C48 | sing | 1.54Å | 1.53Å | |
C45 | H45 | sing | 1.09Å | 1.12Å | |
O46 | H46 | sing | 0.97Å | 0.95Å | |
C47 | H47 | sing | 1.08Å | 1.10Å | |
C48 | H481 | sing | 1.09Å | 1.12Å | |
C48 | H482 | sing | 1.09Å | 1.12Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C02 | C01 | C06 | 116.3° | 119.9° |
C02 | C01 | C23 | 117.2° | 120.1° |
C01 | C02 | C03 | 122.6° | 120.0° |
C01 | C02 | H02 | 118.7° | 120.0° |
C06 | C01 | C23 | 126.5° | 120.0° |
C01 | C06 | C05 | 121.7° | 120.0° |
C01 | C06 | F51 | 116.7° | 119.9° |
C01 | C23 | O22 | 113.4° | 109.5° |
C01 | C23 | H231 | 110.8° | 109.4° |
C01 | C23 | H232 | 110.8° | 109.5° |
C03 | C02 | H02 | 118.7° | 120.0° |
C02 | C03 | C04 | 120.5° | 120.0° |
C02 | C03 | F50 | 120.4° | 120.0° |
C04 | C03 | F50 | 119.1° | 120.0° |
C03 | C04 | C05 | 118.7° | 120.0° |
C03 | C04 | H04 | 120.7° | 120.0° |
C05 | C04 | H04 | 120.7° | 120.0° |
C04 | C05 | C06 | 120.2° | 120.0° |
C04 | C05 | H05 | 119.9° | 120.0° |
C06 | C05 | H05 | 119.9° | 120.0° |
C05 | C06 | F51 | 121.6° | 120.0° |
C08 | C07 | C12 | 119.8° | 120.0° |
C08 | C07 | C13 | 123.2° | 120.0° |
C07 | C08 | C09 | 119.6° | 120.0° |
C07 | C08 | F52 | 120.0° | 120.0° |
C12 | C07 | C13 | 117.1° | 120.0° |
C07 | C12 | C11 | 121.9° | 120.0° |
C07 | C12 | H12 | 119.1° | 120.1° |
C07 | C13 | O14 | 114.7° | 109.5° |
C07 | C13 | H131 | 110.3° | 109.5° |
C07 | C13 | H132 | 110.3° | 109.4° |
C09 | C08 | F52 | 120.4° | 120.0° |
C08 | C09 | C10 | 119.6° | 120.0° |
C08 | C09 | H09 | 120.2° | 120.1° |
C10 | C09 | H09 | 120.2° | 120.0° |
C09 | C10 | C11 | 119.0° | 120.0° |
C09 | C10 | H10 | 120.5° | 120.0° |
C11 | C10 | H10 | 120.5° | 120.0° |
C10 | C11 | C12 | 120.2° | 120.0° |
C10 | C11 | F49 | 124.4° | 120.0° |
C12 | C11 | F49 | 115.4° | 120.0° |
C11 | C12 | H12 | 119.1° | 120.0° |
O14 | C13 | H131 | 110.3° | 109.5° |
O14 | C13 | H132 | 110.3° | 109.5° |
C13 | O14 | C15 | 118.4° | 106.8° |
H131 | C13 | H132 | 100.0° | 109.5° |
O14 | C15 | C16 | 112.6° | 109.5° |
O14 | C15 | C26 | 114.2° | 109.5° |
O14 | C15 | H15 | 110.1° | 109.5° |
C16 | C15 | C26 | 99.2° | 109.5° |
C16 | C15 | H15 | 110.1° | 109.5° |
C15 | C16 | C17 | 110.4° | 109.5° |
C15 | C16 | O25 | 112.8° | 109.4° |
C15 | C16 | H16 | 108.9° | 109.4° |
C26 | C15 | H15 | 110.1° | 109.4° |
C15 | C26 | O27 | 118.4° | 120.0° |
C15 | C26 | N28 | 118.0° | 120.0° |
C17 | C16 | O25 | 107.0° | 109.5° |
C17 | C16 | H16 | 108.8° | 109.5° |
C16 | C17 | C18 | 108.8° | 109.5° |
C16 | C17 | O24 | 107.2° | 109.5° |
C16 | C17 | H17 | 109.7° | 109.6° |
O25 | C16 | H16 | 108.8° | 109.5° |
C16 | O25 | H25 | 112.8° | 106.8° |
C18 | C17 | O24 | 111.8° | 109.4° |
C18 | C17 | H17 | 109.7° | 109.4° |
C17 | C18 | C19 | 113.0° | 109.5° |
C17 | C18 | O22 | 110.4° | 109.5° |
C17 | C18 | H18 | 108.0° | 109.5° |
O24 | C17 | H17 | 109.7° | 109.5° |
C17 | O24 | H24 | 107.2° | 106.9° |
C19 | C18 | O22 | 109.1° | 109.5° |
C19 | C18 | H18 | 108.0° | 109.5° |
C18 | C19 | O20 | 119.5° | 120.1° |
C18 | C19 | N21 | 120.4° | 120.0° |
O22 | C18 | H18 | 108.0° | 109.5° |
C18 | O22 | C23 | 118.1° | 106.8° |
O20 | C19 | N21 | 120.1° | 120.0° |
C19 | N21 | C39 | 122.4° | 120.0° |
C19 | N21 | H21 | 118.8° | 120.0° |
C39 | N21 | H21 | 118.8° | 120.0° |
N21 | C39 | C40 | 113.9° | 110.3° |
N21 | C39 | C45 | 114.2° | 110.3° |
N21 | C39 | H39 | 108.8° | 110.3° |
O22 | C23 | H231 | 110.8° | 109.5° |
O22 | C23 | H232 | 110.8° | 109.4° |
H231 | C23 | H232 | 99.5° | 109.5° |
O27 | C26 | N28 | 123.6° | 120.0° |
C26 | N28 | C29 | 124.4° | 120.0° |
C26 | N28 | H28 | 117.8° | 120.0° |
C29 | N28 | H28 | 117.8° | 120.0° |
N28 | C29 | C30 | 110.1° | 110.3° |
N28 | C29 | C35 | 118.6° | 110.5° |
N28 | C29 | H29 | 108.9° | 110.2° |
C30 | C29 | C35 | 101.1° | 104.9° |
C30 | C29 | H29 | 108.9° | 110.3° |
C29 | C30 | C31 | 110.6° | 109.8° |
C29 | C30 | C32 | 129.0° | 130.4° |
C35 | C29 | H29 | 108.8° | 110.4° |
C29 | C35 | O36 | 108.6° | 110.8° |
C29 | C35 | C38 | 106.6° | 102.6° |
C29 | C35 | H35 | 110.5° | 110.8° |
C31 | C30 | C32 | 120.3° | 119.8° |
C30 | C31 | C37 | 121.2° | 119.9° |
C30 | C31 | C38 | 110.4° | 109.7° |
C30 | C32 | C33 | 119.1° | 120.2° |
C30 | C32 | H32 | 120.5° | 119.8° |
C37 | C31 | C38 | 128.3° | 130.4° |
C31 | C37 | C34 | 118.4° | 120.3° |
C31 | C37 | H37 | 120.8° | 119.9° |
C31 | C38 | C35 | 101.8° | 105.2° |
C31 | C38 | H381 | 115.1° | 110.3° |
C31 | C38 | H382 | 115.1° | 110.3° |
C33 | C32 | H32 | 120.5° | 119.9° |
C32 | C33 | C34 | 119.5° | 120.0° |
C32 | C33 | H33 | 120.2° | 120.0° |
C34 | C33 | H33 | 120.3° | 120.0° |
C33 | C34 | C37 | 121.5° | 119.9° |
C33 | C34 | H34 | 119.2° | 120.1° |
C37 | C34 | H34 | 119.3° | 120.1° |
C34 | C37 | H37 | 120.8° | 119.9° |
O36 | C35 | C38 | 109.8° | 110.8° |
O36 | C35 | H35 | 110.6° | 110.7° |
C35 | O36 | H36 | 108.6° | 106.8° |
C38 | C35 | H35 | 110.6° | 110.9° |
C35 | C38 | H381 | 115.1° | 110.3° |
C35 | C38 | H382 | 115.2° | 110.3° |
H381 | C38 | H382 | 95.3° | 110.3° |
C40 | C39 | C45 | 101.9° | 105.3° |
C40 | C39 | H39 | 108.8° | 110.3° |
C39 | C40 | C41 | 110.0° | 109.6° |
C39 | C40 | C42 | 130.0° | 130.5° |
C45 | C39 | H39 | 108.8° | 110.2° |
C39 | C45 | O46 | 108.2° | 110.8° |
C39 | C45 | C48 | 106.4° | 102.4° |
C39 | C45 | H45 | 110.6° | 110.9° |
C41 | C40 | C42 | 119.9° | 119.8° |
C40 | C41 | C47 | 122.0° | 119.8° |
C40 | C41 | C48 | 109.2° | 109.8° |
C40 | C42 | C43 | 119.2° | 120.2° |
C40 | C42 | H42 | 120.4° | 119.8° |
C47 | C41 | C48 | 128.8° | 130.4° |
C41 | C47 | C44 | 117.8° | 120.2° |
C41 | C47 | H47 | 121.1° | 119.9° |
C41 | C48 | C45 | 103.7° | 105.2° |
C41 | C48 | H481 | 114.4° | 110.3° |
C41 | C48 | H482 | 114.4° | 110.3° |
C43 | C42 | H42 | 120.4° | 119.9° |
C42 | C43 | C44 | 119.3° | 120.0° |
C42 | C43 | H43 | 120.3° | 120.0° |
C44 | C43 | H43 | 120.3° | 120.0° |
C43 | C44 | C47 | 121.7° | 119.9° |
C43 | C44 | H44 | 119.2° | 120.1° |
C47 | C44 | H44 | 119.1° | 120.0° |
C44 | C47 | H47 | 121.1° | 119.9° |
O46 | C45 | C48 | 110.3° | 111.0° |
O46 | C45 | H45 | 110.6° | 110.7° |
C45 | O46 | H46 | 108.2° | 106.9° |
C48 | C45 | H45 | 110.6° | 110.8° |
C45 | C48 | H481 | 114.4° | 110.3° |
C45 | C48 | H482 | 114.4° | 110.3° |
H481 | C48 | H482 | 96.1° | 110.3° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C02 | C01 | C06 | C23 | 179.2° | 179.8° |
C01 | C02 | C03 | H02 | 180.0° | 180.0° |
C01 | C02 | C03 | C04 | 0.1° | 0.0° |
C01 | C02 | C03 | F50 | 179.8° | 180.0° |
C02 | C01 | C06 | C05 | 0.2° | 0.5° |
C02 | C01 | C06 | F51 | 179.5° | 180.0° |
C02 | C01 | C23 | O22 | 108.0° | 0.0° |
C02 | C01 | C23 | H231 | 17.2° | 120.0° |
C02 | C01 | C23 | H232 | 126.7° | 120.0° |
C06 | C01 | C02 | C03 | 0.1° | 0.2° |
C06 | C01 | C02 | H02 | 180.0° | 179.8° |
C01 | C06 | C05 | C04 | 0.2° | 0.5° |
C01 | C06 | C05 | F51 | 179.8° | 179.5° |
C01 | C06 | C05 | H05 | 179.8° | 179.8° |
C06 | C01 | C23 | O22 | 71.1° | 179.8° |
C06 | C01 | C23 | H231 | 163.6° | 59.8° |
C06 | C01 | C23 | H232 | 54.1° | 60.3° |
C23 | C01 | C02 | C03 | 179.3° | 180.0° |
C23 | C01 | C02 | H02 | 0.7° | 0.0° |
C23 | C01 | C06 | C05 | 179.4° | 179.8° |
C23 | C01 | C06 | F51 | 0.3° | 0.2° |
C01 | C23 | O22 | C18 | 64.7° | 180.0° |
C01 | C23 | O22 | H231 | 125.3° | 120.0° |
C01 | C23 | O22 | H232 | 125.3° | 120.0° |
C01 | C23 | H231 | H232 | 116.7° | 120.0° |
C02 | C03 | C04 | F50 | 179.9° | 180.0° |
C02 | C03 | C04 | C05 | 0.2° | 0.0° |
C02 | C03 | C04 | H04 | 179.8° | 180.0° |
H02 | C02 | C03 | C04 | 179.8° | 180.0° |
H02 | C02 | C03 | F50 | 0.3° | 0.0° |
C03 | C04 | C05 | H04 | 180.0° | 180.0° |
C03 | C04 | C05 | C06 | 0.0° | 0.3° |
C03 | C04 | C05 | H05 | 180.0° | 180.0° |
F50 | C03 | C04 | C05 | 179.7° | 180.0° |
F50 | C03 | C04 | H04 | 0.3° | 0.0° |
C04 | C05 | C06 | H05 | 180.0° | 179.8° |
C04 | C05 | C06 | F51 | 179.6° | 180.0° |
H04 | C04 | C05 | C06 | 179.9° | 179.7° |
H04 | C04 | C05 | H05 | 0.1° | 0.0° |
H05 | C05 | C06 | F51 | 0.4° | 0.2° |
C08 | C07 | C12 | C13 | 179.4° | 179.6° |
C07 | C08 | C09 | F52 | 179.7° | 179.4° |
C07 | C08 | C09 | C10 | 0.0° | 0.5° |
C07 | C08 | C09 | H09 | 180.0° | 179.7° |
C08 | C07 | C12 | C11 | 0.0° | 0.3° |
C08 | C07 | C12 | H12 | 180.0° | 179.7° |
C08 | C07 | C13 | O14 | 66.8° | 179.7° |
C08 | C07 | C13 | H131 | 167.9° | 59.7° |
C08 | C07 | C13 | H132 | 58.4° | 60.3° |
C12 | C07 | C08 | C09 | 0.0° | 0.6° |
C12 | C07 | C08 | F52 | 179.7° | 180.0° |
C07 | C12 | C11 | C10 | 0.0° | 0.0° |
C07 | C12 | C11 | H12 | 180.0° | 180.0° |
C07 | C12 | C11 | F49 | 179.9° | 180.0° |
C12 | C07 | C13 | O14 | 112.5° | 0.1° |
C12 | C07 | C13 | H131 | 12.8° | 120.0° |
C12 | C07 | C13 | H132 | 122.2° | 120.0° |
C13 | C07 | C08 | C09 | 179.4° | 179.8° |
C13 | C07 | C08 | F52 | 0.4° | 0.4° |
C13 | C07 | C12 | C11 | 179.4° | 179.9° |
C13 | C07 | C12 | H12 | 0.6° | 0.1° |
C07 | C13 | O14 | H131 | 125.2° | 120.0° |
C07 | C13 | O14 | H132 | 125.3° | 120.0° |
C07 | C13 | H131 | H132 | 116.1° | 120.0° |
C07 | C13 | O14 | C15 | 58.4° | 180.0° |
C08 | C09 | C10 | H09 | 180.0° | 179.8° |
C08 | C09 | C10 | C11 | 0.1° | 0.2° |
C08 | C09 | C10 | H10 | 179.9° | 179.7° |
F52 | C08 | C09 | C10 | 179.7° | 179.9° |
F52 | C08 | C09 | H09 | 0.3° | 0.2° |
C09 | C10 | C11 | H10 | 180.0° | 179.9° |
C09 | C10 | C11 | C12 | 0.1° | 0.1° |
C09 | C10 | C11 | F49 | 179.8° | 180.0° |
H09 | C09 | C10 | C11 | 179.9° | 180.0° |
H09 | C09 | C10 | H10 | 0.1° | 0.1° |
C10 | C11 | C12 | F49 | 179.9° | 180.0° |
C10 | C11 | C12 | H12 | 180.0° | 180.0° |
H10 | C10 | C11 | C12 | 179.9° | 180.0° |
H10 | C10 | C11 | F49 | 0.2° | 0.0° |
F49 | C11 | C12 | H12 | 0.1° | 0.0° |
O14 | C13 | H131 | H132 | 116.1° | 120.0° |
C13 | O14 | C15 | C16 | 159.0° | 150.0° |
C13 | O14 | C15 | C26 | 88.8° | 90.0° |
C13 | O14 | C15 | H15 | 35.7° | 30.0° |
H131 | C13 | O14 | C15 | 66.9° | 60.0° |
H132 | C13 | O14 | C15 | 176.4° | 60.0° |
O14 | C15 | C16 | C26 | 121.2° | 120.0° |
O14 | C15 | C16 | H15 | 123.3° | 120.0° |
O14 | C15 | C26 | H15 | 124.5° | 120.0° |
O14 | C15 | C16 | C17 | 49.8° | 60.0° |
O14 | C15 | C16 | O25 | 169.5° | 180.0° |
O14 | C15 | C16 | H16 | 69.6° | 60.0° |
O14 | C15 | C26 | O27 | 53.2° | 0.0° |
O14 | C15 | C26 | N28 | 126.8° | 180.0° |
C16 | C15 | C26 | H15 | 115.5° | 120.0° |
C15 | C16 | C17 | O25 | 123.1° | 119.9° |
C15 | C16 | C17 | H16 | 119.4° | 120.0° |
C15 | C16 | O25 | H16 | 120.9° | 120.0° |
C15 | C16 | C17 | C18 | 161.3° | 180.0° |
C15 | C16 | C17 | O24 | 77.6° | 60.0° |
C15 | C16 | C17 | H17 | 41.3° | 60.0° |
C15 | C16 | O25 | H25 | 180.0° | 60.0° |
C16 | C15 | C26 | O27 | 66.8° | 120.0° |
C16 | C15 | C26 | N28 | 113.1° | 60.0° |
C26 | C15 | C16 | C17 | 171.0° | 180.0° |
C26 | C15 | C16 | O25 | 69.3° | 60.0° |
C26 | C15 | C16 | H16 | 51.6° | 60.0° |
C15 | C26 | O27 | N28 | 180.0° | 180.0° |
C15 | C26 | N28 | C29 | 179.9° | 180.0° |
C15 | C26 | N28 | H28 | 0.1° | 0.0° |
H15 | C15 | C16 | C17 | 73.5° | 60.0° |
H15 | C15 | C16 | O25 | 46.2° | 60.0° |
H15 | C15 | C16 | H16 | 167.1° | 180.0° |
H15 | C15 | C26 | O27 | 177.7° | 120.0° |
H15 | C15 | C26 | N28 | 2.3° | 60.0° |
C17 | C16 | O25 | H16 | 117.5° | 120.1° |
C16 | C17 | C18 | O24 | 118.2° | 120.0° |
C16 | C17 | C18 | H17 | 119.9° | 120.1° |
C16 | C17 | O24 | H17 | 119.0° | 120.1° |
C16 | C17 | C18 | C19 | 102.8° | 180.0° |
C16 | C17 | C18 | O22 | 19.8° | 60.0° |
C16 | C17 | C18 | H18 | 137.7° | 60.0° |
C16 | C17 | O24 | H24 | 180.0° | 59.9° |
C17 | C16 | O25 | H25 | 58.4° | 60.0° |
O25 | C16 | C17 | C18 | 75.6° | 60.0° |
O25 | C16 | C17 | O24 | 45.4° | 59.9° |
O25 | C16 | C17 | H17 | 164.4° | 180.0° |
H16 | C16 | C17 | C18 | 41.9° | 60.1° |
H16 | C16 | C17 | O24 | 162.9° | 180.0° |
H16 | C16 | C17 | H17 | 78.1° | 59.9° |
H16 | C16 | O25 | H25 | 59.0° | 180.0° |
C18 | C17 | O24 | H17 | 121.9° | 119.9° |
C17 | C18 | C19 | O22 | 123.2° | 120.0° |
C17 | C18 | C19 | H18 | 119.5° | 120.0° |
C17 | C18 | O22 | H18 | 117.9° | 120.0° |
C17 | C18 | C19 | O20 | 70.3° | 120.0° |
C17 | C18 | C19 | N21 | 111.1° | 60.0° |
C17 | C18 | O22 | C23 | 138.2° | 150.0° |
C18 | C17 | O24 | H24 | 60.8° | 60.1° |
O24 | C17 | C18 | C19 | 139.0° | 60.1° |
O24 | C17 | C18 | O22 | 98.4° | 180.0° |
O24 | C17 | C18 | H18 | 19.5° | 60.0° |
H17 | C17 | C18 | C19 | 17.2° | 59.9° |
H17 | C17 | C18 | O22 | 139.7° | 60.1° |
H17 | C17 | C18 | H18 | 102.3° | 179.9° |
H17 | C17 | O24 | H24 | 61.0° | 180.0° |
C19 | C18 | O22 | H18 | 117.3° | 120.0° |
C18 | C19 | O20 | N21 | 178.6° | 180.0° |
C18 | C19 | N21 | C39 | 178.9° | 180.0° |
C18 | C19 | N21 | H21 | 1.1° | 0.0° |
C19 | C18 | O22 | C23 | 97.0° | 90.0° |
O22 | C18 | C19 | O20 | 53.0° | 0.0° |
O22 | C18 | C19 | N21 | 125.7° | 180.0° |
C18 | O22 | C23 | H231 | 60.6° | 60.0° |
C18 | O22 | C23 | H232 | 170.1° | 60.0° |
H18 | C18 | C19 | O20 | 170.2° | 120.0° |
H18 | C18 | C19 | N21 | 8.4° | 60.0° |
H18 | C18 | O22 | C23 | 20.2° | 30.0° |
O20 | C19 | N21 | C39 | 0.3° | 0.0° |
O20 | C19 | N21 | H21 | 179.7° | 180.0° |
C19 | N21 | C39 | H21 | 180.0° | 180.0° |
C19 | N21 | C39 | C40 | 99.4° | 92.8° |
C19 | N21 | C39 | C45 | 144.0° | 151.3° |
C19 | N21 | C39 | H39 | 22.2° | 29.3° |
N21 | C39 | C40 | C45 | 123.6° | 119.0° |
N21 | C39 | C40 | H39 | 121.6° | 122.0° |
N21 | C39 | C45 | H39 | 121.8° | 122.0° |
N21 | C39 | C40 | C41 | 141.2° | 136.1° |
N21 | C39 | C40 | C42 | 38.7° | 43.6° |
N21 | C39 | C45 | O46 | 33.1° | 26.9° |
N21 | C39 | C45 | C48 | 151.6° | 145.3° |
N21 | C39 | C45 | H45 | 88.2° | 96.5° |
H21 | N21 | C39 | C40 | 80.6° | 87.3° |
H21 | N21 | C39 | C45 | 36.0° | 28.7° |
H21 | N21 | C39 | H39 | 157.8° | 150.7° |
O22 | C23 | H231 | H232 | 116.6° | 120.0° |
O27 | C26 | N28 | C29 | 0.2° | 0.0° |
O27 | C26 | N28 | H28 | 179.8° | 180.0° |
C26 | N28 | C29 | H28 | 180.0° | 180.0° |
C26 | N28 | C29 | C30 | 105.6° | 91.4° |
C26 | N28 | C29 | C35 | 138.7° | 153.0° |
C26 | N28 | C29 | H29 | 13.6° | 30.6° |
N28 | C29 | C30 | C35 | 126.3° | 119.1° |
N28 | C29 | C30 | H29 | 119.3° | 122.0° |
N28 | C29 | C35 | H29 | 125.1° | 122.3° |
N28 | C29 | C30 | C31 | 145.9° | 136.2° |
N28 | C29 | C30 | C32 | 35.8° | 43.7° |
N28 | C29 | C35 | O36 | 32.1° | 26.9° |
N28 | C29 | C35 | C38 | 150.4° | 145.2° |
N28 | C29 | C35 | H35 | 89.4° | 96.4° |
H28 | N28 | C29 | C30 | 74.4° | 88.5° |
H28 | N28 | C29 | C35 | 41.3° | 27.0° |
H28 | N28 | C29 | H29 | 166.4° | 149.4° |
C30 | C29 | C35 | H29 | 114.5° | 118.8° |
C29 | C30 | C31 | C32 | 178.5° | 180.0° |
C29 | C30 | C31 | C37 | 178.4° | 180.0° |
C29 | C30 | C31 | C38 | 1.9° | 0.0° |
C29 | C30 | C32 | C33 | 178.1° | 180.0° |
C29 | C30 | C32 | H32 | 1.9° | 0.1° |
C30 | C29 | C35 | O36 | 88.4° | 92.0° |
C30 | C29 | C35 | C38 | 29.9° | 26.3° |
C30 | C29 | C35 | H35 | 150.2° | 144.7° |
C35 | C29 | C30 | C31 | 19.7° | 17.2° |
C35 | C29 | C30 | C32 | 162.0° | 162.8° |
C29 | C35 | C38 | C31 | 29.0° | 26.4° |
C29 | C35 | O36 | C38 | 116.3° | 113.2° |
C29 | C35 | O36 | H35 | 121.4° | 123.4° |
C29 | C35 | C38 | H35 | 120.2° | 118.4° |
C29 | C35 | O36 | H36 | 180.0° | 177.3° |
C29 | C35 | C38 | H381 | 96.3° | 145.4° |
C29 | C35 | C38 | H382 | 154.3° | 92.5° |
H29 | C29 | C30 | C31 | 94.8° | 101.8° |
H29 | C29 | C30 | C32 | 83.5° | 78.3° |
H29 | C29 | C35 | O36 | 157.1° | 149.2° |
H29 | C29 | C35 | C38 | 84.6° | 92.5° |
H29 | C29 | C35 | H35 | 35.7° | 25.9° |
C30 | C31 | C37 | C38 | 179.6° | 180.0° |
C31 | C30 | C32 | C33 | 0.0° | 0.1° |
C31 | C30 | C32 | H32 | 179.9° | 180.0° |
C30 | C31 | C37 | C34 | 0.0° | 0.0° |
C30 | C31 | C38 | C35 | 16.9° | 17.2° |
C30 | C31 | C37 | H37 | 180.0° | 180.0° |
C30 | C31 | C38 | H381 | 108.3° | 136.1° |
C30 | C31 | C38 | H382 | 142.2° | 101.8° |
C32 | C30 | C31 | C37 | 0.0° | 0.0° |
C32 | C30 | C31 | C38 | 179.6° | 180.0° |
C30 | C32 | C33 | H32 | 180.0° | 179.9° |
C30 | C32 | C33 | C34 | 0.0° | 0.1° |
C30 | C32 | C33 | H33 | 179.9° | 180.0° |
C31 | C37 | C34 | C33 | 0.1° | 0.1° |
C31 | C37 | C34 | H37 | 180.0° | 179.9° |
C31 | C37 | C34 | H34 | 179.9° | 179.9° |
C37 | C31 | C38 | C35 | 162.7° | 162.8° |
C37 | C31 | C38 | H381 | 72.1° | 43.9° |
C37 | C31 | C38 | H382 | 37.4° | 78.2° |
C38 | C31 | C37 | C34 | 179.6° | 180.0° |
C31 | C38 | C35 | O36 | 88.4° | 91.9° |
C31 | C38 | C35 | H381 | 125.3° | 118.9° |
C31 | C38 | C35 | H382 | 125.3° | 118.9° |
C31 | C38 | C35 | H35 | 149.3° | 144.8° |
C38 | C31 | C37 | H37 | 0.4° | 0.0° |
C31 | C38 | H381 | H382 | 121.0° | 122.1° |
C32 | C33 | C34 | H33 | 180.0° | 179.9° |
C32 | C33 | C34 | C37 | 0.1° | 0.0° |
C32 | C33 | C34 | H34 | 179.9° | 179.9° |
H32 | C32 | C33 | C34 | 180.0° | 179.9° |
H32 | C32 | C33 | H33 | 0.1° | 0.1° |
C33 | C34 | C37 | H34 | 180.0° | 179.9° |
C33 | C34 | C37 | H37 | 179.9° | 180.0° |
H33 | C33 | C34 | C37 | 179.9° | 179.9° |
H33 | C33 | C34 | H34 | 0.2° | 0.1° |
H34 | C34 | C37 | H37 | 0.1° | 0.1° |
O36 | C35 | C38 | H35 | 122.3° | 123.4° |
O36 | C35 | C38 | H381 | 146.3° | 27.1° |
O36 | C35 | C38 | H382 | 36.8° | 149.2° |
C38 | C35 | O36 | H36 | 63.8° | 64.1° |
C35 | C38 | H381 | H382 | 121.0° | 122.1° |
H35 | C35 | O36 | H36 | 58.6° | 59.3° |
H35 | C35 | C38 | H381 | 24.0° | 96.3° |
H35 | C35 | C38 | H382 | 85.5° | 25.8° |
C40 | C39 | C45 | H39 | 114.8° | 119.0° |
C39 | C40 | C41 | C42 | 180.0° | 179.8° |
C39 | C40 | C41 | C47 | 179.9° | 179.9° |
C39 | C40 | C41 | C48 | 0.2° | 0.1° |
C39 | C40 | C42 | C43 | 179.9° | 179.9° |
C39 | C40 | C42 | H42 | 0.1° | 0.3° |
C40 | C39 | C45 | O46 | 90.3° | 92.1° |
C40 | C39 | C45 | C48 | 28.3° | 26.3° |
C40 | C39 | C45 | H45 | 148.5° | 144.5° |
C45 | C39 | C40 | C41 | 17.7° | 17.1° |
C45 | C39 | C40 | C42 | 162.3° | 162.7° |
C39 | C45 | C48 | C41 | 28.7° | 26.3° |
C39 | C45 | O46 | C48 | 116.0° | 113.1° |
C39 | C45 | O46 | H45 | 121.3° | 123.5° |
C39 | C45 | C48 | H45 | 120.2° | 118.3° |
C39 | C45 | O46 | H46 | 180.0° | 180.0° |
C39 | C45 | C48 | H481 | 96.6° | 145.2° |
C39 | C45 | C48 | H482 | 153.9° | 92.6° |
H39 | C39 | C40 | C41 | 97.2° | 101.9° |
H39 | C39 | C40 | C42 | 82.8° | 78.4° |
H39 | C39 | C45 | O46 | 154.9° | 148.9° |
H39 | C39 | C45 | C48 | 86.6° | 92.7° |
H39 | C39 | C45 | H45 | 33.6° | 25.5° |
C40 | C41 | C47 | C48 | 179.7° | 179.9° |
C41 | C40 | C42 | C43 | 0.0° | 0.2° |
C41 | C40 | C42 | H42 | 180.0° | 180.0° |
C40 | C41 | C47 | C44 | 0.0° | 0.0° |
C40 | C41 | C48 | C45 | 17.6° | 17.2° |
C40 | C41 | C47 | H47 | 179.9° | 179.9° |
C40 | C41 | C48 | H481 | 107.6° | 136.2° |
C40 | C41 | C48 | H482 | 142.9° | 101.7° |
C42 | C40 | C41 | C47 | 0.0° | 0.2° |
C42 | C40 | C41 | C48 | 179.8° | 179.9° |
C40 | C42 | C43 | H42 | 180.0° | 179.9° |
C40 | C42 | C43 | C44 | 0.0° | 0.1° |
C40 | C42 | C43 | H43 | 179.9° | 179.9° |
C41 | C47 | C44 | C43 | 0.0° | 0.1° |
C41 | C47 | C44 | H47 | 180.0° | 180.0° |
C41 | C47 | C44 | H44 | 180.0° | 180.0° |
C47 | C41 | C48 | C45 | 162.1° | 162.8° |
C47 | C41 | C48 | H481 | 72.6° | 43.9° |
C47 | C41 | C48 | H482 | 36.8° | 78.2° |
C48 | C41 | C47 | C44 | 179.8° | 180.0° |
C41 | C48 | C45 | O46 | 88.5° | 92.0° |
C41 | C48 | C45 | H481 | 125.3° | 118.9° |
C41 | C48 | C45 | H482 | 125.3° | 118.9° |
C41 | C48 | C45 | H45 | 148.9° | 144.6° |
C48 | C41 | C47 | H47 | 0.2° | 0.0° |
C41 | C48 | H481 | H482 | 120.3° | 122.1° |
C42 | C43 | C44 | H43 | 180.0° | 179.9° |
C42 | C43 | C44 | C47 | 0.1° | 0.1° |
C42 | C43 | C44 | H44 | 180.0° | 180.0° |
H42 | C42 | C43 | C44 | 180.0° | 179.9° |
H42 | C42 | C43 | H43 | 0.0° | 0.0° |
C43 | C44 | C47 | H44 | 180.0° | 179.9° |
C43 | C44 | C47 | H47 | 179.9° | 179.9° |
H43 | C43 | C44 | C47 | 179.9° | 180.0° |
H43 | C43 | C44 | H44 | 0.0° | 0.1° |
H44 | C44 | C47 | H47 | 0.1° | 0.0° |
O46 | C45 | C48 | H45 | 122.7° | 123.4° |
O46 | C45 | C48 | H481 | 146.3° | 26.9° |
O46 | C45 | C48 | H482 | 36.8° | 149.1° |
C48 | C45 | O46 | H46 | 64.0° | 66.9° |
C45 | C48 | H481 | H482 | 120.3° | 122.1° |
H45 | C45 | O46 | H46 | 58.7° | 56.6° |
H45 | C45 | C48 | H481 | 23.6° | 96.5° |
H45 | C45 | C48 | H482 | 85.8° | 25.7° |