3EM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NF1 | CF4 | sing | 1.47Å | 1.48Å | |
| NF1 | CE2 | sing | 1.39Å | 1.35Å | |
| NF1 | CF2 | sing | 1.47Å | 1.47Å | |
| CF4 | CF5 | sing | 1.53Å | 1.52Å | |
| CF3 | CF2 | sing | 1.53Å | 1.51Å | |
| CE2 | CE3 | doub | 1.40Å | 1.38Å | Aromatic |
| CE2 | CE1 | sing | 1.39Å | 1.39Å | Aromatic |
| CE3 | CE4 | sing | 1.36Å | 1.40Å | Aromatic |
| CE1 | CD6 | doub | 1.39Å | 1.38Å | Aromatic |
| CE4 | CD7 | doub | 1.40Å | 1.39Å | Aromatic |
| CD6 | CD7 | sing | 1.41Å | 1.39Å | Aromatic |
| CD6 | OD5 | sing | 1.35Å | 1.35Å | |
| CD7 | CD2 | sing | 1.46Å | 1.40Å | |
| OD5 | CD4 | sing | 1.34Å | 1.36Å | |
| CD4 | OD4 | doub | 1.22Å | 1.23Å | |
| CD4 | CD3 | sing | 1.41Å | 1.40Å | |
| CD2 | CD3 | doub | 1.36Å | 1.39Å | |
| CD2 | CD1 | sing | 1.51Å | 1.40Å | |
| CD1 | OD1 | sing | 1.45Å | 1.44Å | |
| C68 | C62 | sing | 1.53Å | 1.55Å | |
| OD1 | C21 | sing | 1.35Å | 1.37Å | |
| C21 | O76 | doub | 1.22Å | 1.22Å | |
| C21 | N20 | sing | 1.35Å | 1.36Å | |
| N20 | C19 | sing | 1.46Å | 1.48Å | |
| C62 | C19 | sing | 1.53Å | 1.54Å | |
| C62 | C64 | sing | 1.53Å | 1.53Å | |
| C19 | C18 | sing | 1.51Å | 1.56Å | |
| C18 | O61 | doub | 1.21Å | 1.25Å | |
| C18 | N58 | sing | 1.35Å | 1.35Å | |
| N58 | C15 | sing | 1.46Å | 1.47Å | |
| C48 | C49 | doub | 1.38Å | 1.37Å | Aromatic |
| C48 | C45 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C44 | sing | 1.53Å | 1.51Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C44 | C45 | sing | 1.51Å | 1.36Å | |
| C26 | C12 | sing | 1.53Å | 1.50Å | |
| C26 | C28 | sing | 1.51Å | 1.40Å | |
| C49 | C50 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | C12 | sing | 1.53Å | 1.55Å | |
| C13 | O41 | sing | 1.43Å | 1.43Å | |
| C45 | C52 | doub | 1.38Å | 1.39Å | Aromatic |
| C35 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C35 | C34 | sing | 1.38Å | 1.42Å | Aromatic |
| C12 | N11 | sing | 1.46Å | 1.47Å | |
| C28 | C31 | sing | 1.38Å | 1.40Å | Aromatic |
| C34 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C50 | C51 | doub | 1.38Å | 1.39Å | Aromatic |
| C52 | C51 | sing | 1.38Å | 1.38Å | Aromatic |
| C31 | C32 | doub | 1.38Å | 1.40Å | Aromatic |
| N11 | C10 | sing | 1.35Å | 1.34Å | |
| C33 | C32 | sing | 1.38Å | 1.40Å | Aromatic |
| O24 | C10 | doub | 1.22Å | 1.24Å | |
| C10 | O7 | sing | 1.35Å | 1.35Å | |
| O7 | C6 | sing | 1.45Å | 1.41Å | |
| C6 | C2 | sing | 1.51Å | 1.53Å | |
| C2 | C1 | doub | 1.34Å | 1.33Å | Aromatic |
| C2 | S3 | sing | 1.76Å | 1.62Å | Aromatic |
| C1 | N5 | sing | 1.32Å | 1.36Å | Aromatic |
| S3 | C4 | sing | 1.71Å | 1.67Å | Aromatic |
| N5 | C4 | doub | 1.29Å | 1.35Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| N11 | H6 | sing | 0.97Å | 1.00Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| CF5 | H11 | sing | 1.09Å | 1.10Å | |
| CF5 | H12 | sing | 1.09Å | 1.10Å | |
| CF5 | H13 | sing | 1.09Å | 1.10Å | |
| CF4 | H14 | sing | 1.09Å | 1.10Å | |
| CF4 | H15 | sing | 1.09Å | 1.10Å | |
| CF2 | H16 | sing | 1.09Å | 1.10Å | |
| CF2 | H17 | sing | 1.09Å | 1.10Å | |
| CF3 | H18 | sing | 1.09Å | 1.10Å | |
| CF3 | H19 | sing | 1.09Å | 1.10Å | |
| CF3 | H20 | sing | 1.09Å | 1.10Å | |
| CE1 | H21 | sing | 1.08Å | 1.08Å | |
| CE3 | H22 | sing | 1.08Å | 1.08Å | |
| CE4 | H23 | sing | 1.08Å | 1.08Å | |
| CD3 | H24 | sing | 1.08Å | 1.08Å | |
| CD1 | H25 | sing | 1.09Å | 1.10Å | |
| CD1 | H26 | sing | 1.09Å | 1.10Å | |
| N20 | H27 | sing | 0.97Å | 1.00Å | |
| C62 | H28 | sing | 1.09Å | 1.10Å | |
| C68 | H29 | sing | 1.09Å | 1.10Å | |
| C68 | H30 | sing | 1.09Å | 1.10Å | |
| C68 | H31 | sing | 1.09Å | 1.10Å | |
| C64 | H32 | sing | 1.09Å | 1.10Å | |
| C64 | H33 | sing | 1.09Å | 1.10Å | |
| C64 | H34 | sing | 1.09Å | 1.10Å | |
| N58 | H35 | sing | 0.97Å | 1.00Å | |
| C44 | H36 | sing | 1.09Å | 1.10Å | |
| C44 | H37 | sing | 1.09Å | 1.10Å | |
| C48 | H38 | sing | 1.08Å | 1.08Å | |
| C49 | H39 | sing | 1.08Å | 1.08Å | |
| C50 | H40 | sing | 1.08Å | 1.08Å | |
| C51 | H41 | sing | 1.08Å | 1.08Å | |
| C52 | H42 | sing | 1.08Å | 1.08Å | |
| C13 | H43 | sing | 1.09Å | 1.10Å | |
| O41 | H44 | sing | 0.97Å | 0.95Å | |
| C26 | H45 | sing | 1.09Å | 1.10Å | |
| C26 | H46 | sing | 1.09Å | 1.10Å | |
| C31 | H47 | sing | 1.08Å | 1.08Å | |
| C32 | H48 | sing | 1.08Å | 1.08Å | |
| C33 | H49 | sing | 1.08Å | 1.08Å | |
| C34 | H50 | sing | 1.08Å | 1.08Å | |
| C35 | H51 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CF4 | NF1 | CE2 | 111.6° | 120.0° |
| CF4 | NF1 | CF2 | 111.9° | 120.0° |
| NF1 | CF4 | CF5 | 111.1° | 109.4° |
| NF1 | CF4 | H14 | 109.0° | 109.4° |
| NF1 | CF4 | H15 | 109.1° | 109.4° |
| CE2 | NF1 | CF2 | 107.4° | 120.0° |
| NF1 | CE2 | CE3 | 119.6° | 119.7° |
| NF1 | CE2 | CE1 | 122.3° | 119.8° |
| NF1 | CF2 | CF3 | 104.4° | 109.4° |
| NF1 | CF2 | H16 | 110.7° | 109.5° |
| NF1 | CF2 | H17 | 110.7° | 109.4° |
| CF4 | CF5 | H11 | 109.5° | 109.5° |
| CF4 | CF5 | H12 | 109.5° | 109.4° |
| CF4 | CF5 | H13 | 109.5° | 109.5° |
| CF5 | CF4 | H14 | 109.1° | 109.5° |
| CF5 | CF4 | H15 | 109.1° | 109.5° |
| CF3 | CF2 | H16 | 110.7° | 109.5° |
| CF3 | CF2 | H17 | 110.7° | 109.5° |
| CF2 | CF3 | H18 | 109.5° | 109.5° |
| CF2 | CF3 | H19 | 109.5° | 109.4° |
| CF2 | CF3 | H20 | 109.5° | 109.5° |
| CE3 | CE2 | CE1 | 118.1° | 120.5° |
| CE2 | CE3 | CE4 | 119.8° | 120.4° |
| CE2 | CE3 | H22 | 120.1° | 119.9° |
| CE2 | CE1 | CD6 | 121.9° | 119.8° |
| CE2 | CE1 | H21 | 119.1° | 120.1° |
| CE3 | CE4 | CD7 | 122.1° | 119.8° |
| CE4 | CE3 | H22 | 120.1° | 119.7° |
| CE3 | CE4 | H23 | 119.0° | 120.1° |
| CE1 | CD6 | CD7 | 120.8° | 119.4° |
| CE1 | CD6 | OD5 | 118.6° | 120.7° |
| CD6 | CE1 | H21 | 119.0° | 120.1° |
| CE4 | CD7 | CD6 | 117.2° | 120.1° |
| CE4 | CD7 | CD2 | 121.4° | 121.0° |
| CD7 | CE4 | H23 | 119.0° | 120.1° |
| CD7 | CD6 | OD5 | 120.6° | 119.8° |
| CD6 | CD7 | CD2 | 121.4° | 119.0° |
| CD6 | OD5 | CD4 | 120.0° | 121.5° |
| CD7 | CD2 | CD3 | 116.7° | 118.2° |
| CD7 | CD2 | CD1 | 120.9° | 120.9° |
| OD5 | CD4 | OD4 | 119.4° | 119.1° |
| OD5 | CD4 | CD3 | 120.6° | 121.7° |
| OD4 | CD4 | CD3 | 120.0° | 119.2° |
| CD4 | CD3 | CD2 | 120.7° | 119.8° |
| CD4 | CD3 | H24 | 119.7° | 120.1° |
| CD3 | CD2 | CD1 | 122.4° | 120.9° |
| CD2 | CD3 | H24 | 119.7° | 120.1° |
| CD2 | CD1 | OD1 | 104.5° | 109.5° |
| CD2 | CD1 | H25 | 110.7° | 109.5° |
| CD2 | CD1 | H26 | 110.7° | 109.5° |
| CD1 | OD1 | C21 | 118.3° | 117.0° |
| OD1 | CD1 | H25 | 110.7° | 109.5° |
| OD1 | CD1 | H26 | 110.7° | 109.5° |
| C68 | C62 | C19 | 110.9° | 109.5° |
| C68 | C62 | C64 | 110.9° | 109.5° |
| C68 | C62 | H28 | 107.7° | 109.5° |
| C62 | C68 | H29 | 109.5° | 109.5° |
| C62 | C68 | H30 | 109.5° | 109.5° |
| C62 | C68 | H31 | 109.4° | 109.5° |
| OD1 | C21 | O76 | 119.7° | 120.0° |
| OD1 | C21 | N20 | 117.5° | 120.0° |
| O76 | C21 | N20 | 122.7° | 120.0° |
| C21 | N20 | C19 | 128.1° | 120.0° |
| C21 | N20 | H27 | 116.0° | 120.0° |
| N20 | C19 | C62 | 109.0° | 109.5° |
| N20 | C19 | C18 | 107.5° | 109.5° |
| N20 | C19 | H10 | 110.9° | 109.5° |
| C19 | N20 | H27 | 116.0° | 119.9° |
| C19 | C62 | C64 | 111.4° | 109.5° |
| C62 | C19 | C18 | 109.6° | 109.4° |
| C62 | C19 | H10 | 110.1° | 109.4° |
| C19 | C62 | H28 | 107.8° | 109.5° |
| C64 | C62 | H28 | 107.9° | 109.5° |
| C62 | C64 | H32 | 109.5° | 109.5° |
| C62 | C64 | H33 | 109.5° | 109.5° |
| C62 | C64 | H34 | 109.5° | 109.5° |
| C19 | C18 | O61 | 121.7° | 120.0° |
| C19 | C18 | N58 | 114.6° | 120.0° |
| C18 | C19 | H10 | 109.8° | 109.5° |
| O61 | C18 | N58 | 123.7° | 120.0° |
| C18 | N58 | C15 | 123.2° | 120.0° |
| C18 | N58 | H35 | 118.4° | 120.0° |
| N58 | C15 | C44 | 105.0° | 109.5° |
| N58 | C15 | C14 | 116.3° | 109.5° |
| N58 | C15 | H4 | 110.7° | 109.5° |
| C15 | N58 | H35 | 118.4° | 120.0° |
| C49 | C48 | C45 | 119.7° | 120.0° |
| C48 | C49 | C50 | 119.5° | 120.0° |
| C49 | C48 | H38 | 120.2° | 120.0° |
| C48 | C49 | H39 | 120.3° | 120.0° |
| C48 | C45 | C44 | 119.2° | 120.0° |
| C48 | C45 | C52 | 121.6° | 120.0° |
| C45 | C48 | H38 | 120.1° | 120.0° |
| C44 | C15 | C14 | 104.2° | 109.5° |
| C15 | C44 | C45 | 100.4° | 109.5° |
| C44 | C15 | H4 | 110.1° | 109.4° |
| C15 | C44 | H36 | 111.7° | 109.5° |
| C15 | C44 | H37 | 111.7° | 109.5° |
| C15 | C14 | C13 | 109.3° | 109.5° |
| C14 | C15 | H4 | 110.0° | 109.4° |
| C15 | C14 | H8 | 109.5° | 109.5° |
| C15 | C14 | H9 | 109.5° | 109.5° |
| C44 | C45 | C52 | 119.1° | 120.0° |
| C45 | C44 | H36 | 111.7° | 109.4° |
| C45 | C44 | H37 | 111.7° | 109.5° |
| C12 | C26 | C28 | 110.5° | 109.5° |
| C26 | C12 | C13 | 108.6° | 109.5° |
| C26 | C12 | N11 | 107.1° | 109.5° |
| C26 | C12 | H7 | 110.4° | 109.5° |
| C12 | C26 | H45 | 109.2° | 109.5° |
| C12 | C26 | H46 | 109.2° | 109.5° |
| C26 | C28 | C35 | 122.3° | 120.0° |
| C26 | C28 | C31 | 119.8° | 120.0° |
| C28 | C26 | H45 | 109.2° | 109.4° |
| C28 | C26 | H46 | 109.2° | 109.4° |
| C49 | C50 | C51 | 120.6° | 120.0° |
| C50 | C49 | H39 | 120.3° | 119.9° |
| C49 | C50 | H40 | 119.7° | 120.0° |
| C14 | C13 | C12 | 108.5° | 109.5° |
| C14 | C13 | O41 | 106.2° | 109.5° |
| C13 | C14 | H8 | 109.5° | 109.5° |
| C13 | C14 | H9 | 109.5° | 109.4° |
| C14 | C13 | H43 | 109.2° | 109.5° |
| C12 | C13 | O41 | 113.5° | 109.5° |
| C13 | C12 | N11 | 110.2° | 109.4° |
| C13 | C12 | H7 | 109.7° | 109.5° |
| C12 | C13 | H43 | 108.8° | 109.4° |
| O41 | C13 | H43 | 110.5° | 109.4° |
| C13 | O41 | H44 | 109.5° | 114.0° |
| C45 | C52 | C51 | 118.4° | 120.1° |
| C45 | C52 | H42 | 120.8° | 119.9° |
| C28 | C35 | C34 | 120.4° | 120.0° |
| C35 | C28 | C31 | 117.8° | 120.0° |
| C28 | C35 | H51 | 119.8° | 120.0° |
| C35 | C34 | C33 | 121.1° | 120.0° |
| C35 | C34 | H50 | 119.4° | 120.0° |
| C34 | C35 | H51 | 119.8° | 119.9° |
| C12 | N11 | C10 | 123.8° | 120.0° |
| C12 | N11 | H6 | 118.1° | 120.0° |
| N11 | C12 | H7 | 110.8° | 109.4° |
| C28 | C31 | C32 | 121.6° | 120.0° |
| C28 | C31 | H47 | 119.2° | 120.0° |
| C34 | C33 | C32 | 118.3° | 120.0° |
| C34 | C33 | H49 | 120.8° | 120.0° |
| C33 | C34 | H50 | 119.5° | 120.0° |
| C50 | C51 | C52 | 120.1° | 120.0° |
| C51 | C50 | H40 | 119.7° | 120.0° |
| C50 | C51 | H41 | 119.9° | 120.0° |
| C52 | C51 | H41 | 119.9° | 120.0° |
| C51 | C52 | H42 | 120.8° | 120.0° |
| C31 | C32 | C33 | 120.7° | 120.0° |
| C32 | C31 | H47 | 119.2° | 120.0° |
| C31 | C32 | H48 | 119.7° | 120.0° |
| N11 | C10 | O24 | 121.4° | 120.0° |
| N11 | C10 | O7 | 116.8° | 120.0° |
| C10 | N11 | H6 | 118.1° | 120.0° |
| C33 | C32 | H48 | 119.6° | 120.0° |
| C32 | C33 | H49 | 120.9° | 120.1° |
| O24 | C10 | O7 | 121.9° | 120.0° |
| C10 | O7 | C6 | 112.3° | 117.0° |
| O7 | C6 | C2 | 104.1° | 109.5° |
| O7 | C6 | H2 | 110.8° | 109.5° |
| O7 | C6 | H3 | 110.8° | 109.5° |
| C6 | C2 | C1 | 126.2° | 126.1° |
| C6 | C2 | S3 | 124.0° | 126.0° |
| C2 | C6 | H2 | 110.8° | 109.5° |
| C2 | C6 | H3 | 110.8° | 109.5° |
| C1 | C2 | S3 | 109.8° | 107.9° |
| C2 | C1 | N5 | 112.8° | 114.6° |
| C2 | C1 | H5 | 123.6° | 122.7° |
| C2 | S3 | C4 | 96.1° | 90.3° |
| C1 | N5 | C4 | 114.8° | 117.1° |
| N5 | C1 | H5 | 123.6° | 122.7° |
| S3 | C4 | N5 | 106.5° | 110.2° |
| S3 | C4 | H1 | 126.7° | 124.9° |
| N5 | C4 | H1 | 126.7° | 124.9° |
| H2 | C6 | H3 | 109.5° | 109.4° |
| H8 | C14 | H9 | 109.5° | 109.5° |
| H11 | CF5 | H12 | 109.4° | 109.5° |
| H11 | CF5 | H13 | 109.5° | 109.5° |
| H12 | CF5 | H13 | 109.5° | 109.5° |
| H14 | CF4 | H15 | 109.5° | 109.5° |
| H16 | CF2 | H17 | 109.5° | 109.5° |
| H18 | CF3 | H19 | 109.4° | 109.5° |
| H18 | CF3 | H20 | 109.5° | 109.5° |
| H19 | CF3 | H20 | 109.5° | 109.5° |
| H25 | CD1 | H26 | 109.5° | 109.5° |
| H29 | C68 | H30 | 109.5° | 109.5° |
| H29 | C68 | H31 | 109.5° | 109.5° |
| H30 | C68 | H31 | 109.5° | 109.5° |
| H32 | C64 | H33 | 109.5° | 109.5° |
| H32 | C64 | H34 | 109.4° | 109.5° |
| H33 | C64 | H34 | 109.4° | 109.5° |
| H36 | C44 | H37 | 109.5° | 109.4° |
| H45 | C26 | H46 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CF4 | NF1 | CE2 | CF2 | 123.0° | 180.0° |
| NF1 | CF4 | CF5 | H14 | 120.2° | 120.0° |
| NF1 | CF4 | CF5 | H15 | 120.3° | 120.0° |
| CF4 | NF1 | CF2 | CF3 | 117.7° | 90.0° |
| CF4 | NF1 | CE2 | CE3 | 176.3° | 0.0° |
| CF4 | NF1 | CE2 | CE1 | 3.9° | 179.7° |
| NF1 | CF4 | CF5 | H11 | 180.0° | 60.0° |
| NF1 | CF4 | CF5 | H12 | 60.0° | 180.0° |
| NF1 | CF4 | CF5 | H13 | 60.0° | 60.0° |
| NF1 | CF4 | H14 | H15 | 119.2° | 120.0° |
| CF4 | NF1 | CF2 | H16 | 123.1° | 150.0° |
| CF4 | NF1 | CF2 | H17 | 1.5° | 30.0° |
| CE2 | NF1 | CF4 | CF5 | 68.1° | 90.0° |
| CE2 | NF1 | CF2 | CF3 | 119.5° | 90.0° |
| NF1 | CE2 | CE3 | CE1 | 179.7° | 179.8° |
| NF1 | CE2 | CE3 | CE4 | 177.4° | 179.9° |
| NF1 | CE2 | CE1 | CD6 | 179.3° | 180.0° |
| CE2 | NF1 | CF4 | H14 | 52.2° | 30.0° |
| CE2 | NF1 | CF4 | H15 | 171.7° | 150.0° |
| CE2 | NF1 | CF2 | H16 | 0.3° | 30.0° |
| CE2 | NF1 | CF2 | H17 | 121.3° | 150.0° |
| NF1 | CE2 | CE1 | H21 | 0.7° | 0.1° |
| NF1 | CE2 | CE3 | H22 | 2.6° | 0.0° |
| CF2 | NF1 | CF4 | CF5 | 52.4° | 90.0° |
| NF1 | CF2 | CF3 | H16 | 119.2° | 120.0° |
| NF1 | CF2 | CF3 | H17 | 119.2° | 120.0° |
| CF2 | NF1 | CE2 | CE3 | 53.3° | 180.0° |
| CF2 | NF1 | CE2 | CE1 | 127.0° | 0.3° |
| CF2 | NF1 | CF4 | H14 | 172.6° | 150.0° |
| CF2 | NF1 | CF4 | H15 | 67.9° | 30.0° |
| NF1 | CF2 | H16 | H17 | 122.3° | 120.0° |
| NF1 | CF2 | CF3 | H18 | 180.0° | 60.0° |
| NF1 | CF2 | CF3 | H19 | 60.0° | 180.0° |
| NF1 | CF2 | CF3 | H20 | 60.0° | 60.0° |
| CF4 | CF5 | H11 | H12 | 120.0° | 120.0° |
| CF4 | CF5 | H11 | H13 | 120.0° | 120.0° |
| CF4 | CF5 | H12 | H13 | 120.0° | 120.0° |
| CF5 | CF4 | H14 | H15 | 119.3° | 120.1° |
| CF3 | CF2 | H16 | H17 | 122.3° | 120.0° |
| CF2 | CF3 | H18 | H19 | 120.0° | 119.9° |
| CF2 | CF3 | H18 | H20 | 120.0° | 120.0° |
| CF2 | CF3 | H19 | H20 | 120.0° | 120.0° |
| CE2 | CE3 | CE4 | H22 | 180.0° | 179.9° |
| CE3 | CE2 | CE1 | CD6 | 1.0° | 0.2° |
| CE2 | CE3 | CE4 | CD7 | 3.2° | 0.1° |
| CE3 | CE2 | CE1 | H21 | 179.0° | 179.8° |
| CE2 | CE3 | CE4 | H23 | 176.8° | 179.9° |
| CE1 | CE2 | CE3 | CE4 | 2.9° | 0.2° |
| CE2 | CE1 | CD6 | H21 | 180.0° | 179.9° |
| CE2 | CE1 | CD6 | CD7 | 0.8° | 0.0° |
| CE2 | CE1 | CD6 | OD5 | 178.3° | 180.0° |
| CE1 | CE2 | CE3 | H22 | 177.1° | 179.7° |
| CE3 | CE4 | CD7 | H23 | 180.0° | 180.0° |
| CE3 | CE4 | CD7 | CD6 | 1.4° | 0.3° |
| CE3 | CE4 | CD7 | CD2 | 179.7° | 180.0° |
| CE1 | CD6 | CD7 | CE4 | 0.6° | 0.2° |
| CE1 | CD6 | CD7 | OD5 | 179.1° | 179.9° |
| CE1 | CD6 | CD7 | CD2 | 178.4° | 180.0° |
| CE1 | CD6 | OD5 | CD4 | 179.4° | 180.0° |
| CE4 | CD7 | CD6 | CD2 | 179.0° | 179.7° |
| CE4 | CD7 | CD6 | OD5 | 178.5° | 179.7° |
| CE4 | CD7 | CD2 | CD3 | 177.9° | 179.7° |
| CE4 | CD7 | CD2 | CD1 | 0.3° | 0.0° |
| CD7 | CE4 | CE3 | H22 | 176.8° | 180.0° |
| CD7 | CD6 | OD5 | CD4 | 0.3° | 0.0° |
| CD6 | CD7 | CD2 | CD3 | 3.2° | 0.0° |
| CD6 | CD7 | CD2 | CD1 | 178.6° | 179.8° |
| CD7 | CD6 | CE1 | H21 | 179.2° | 179.9° |
| CD6 | CD7 | CE4 | H23 | 178.6° | 179.7° |
| OD5 | CD6 | CD7 | CD2 | 2.5° | 0.0° |
| CD6 | OD5 | CD4 | OD4 | 178.6° | 180.0° |
| CD6 | OD5 | CD4 | CD3 | 1.1° | 0.0° |
| OD5 | CD6 | CE1 | H21 | 1.7° | 0.1° |
| CD7 | CD2 | CD3 | CD4 | 1.8° | 0.0° |
| CD7 | CD2 | CD3 | CD1 | 178.1° | 179.7° |
| CD7 | CD2 | CD1 | OD1 | 160.4° | 180.0° |
| CD2 | CD7 | CE4 | H23 | 0.4° | 0.0° |
| CD7 | CD2 | CD3 | H24 | 178.2° | 180.0° |
| CD7 | CD2 | CD1 | H25 | 41.2° | 60.0° |
| CD7 | CD2 | CD1 | H26 | 80.4° | 60.0° |
| OD5 | CD4 | OD4 | CD3 | 177.4° | 180.0° |
| OD5 | CD4 | CD3 | CD2 | 0.3° | 0.0° |
| OD5 | CD4 | CD3 | H24 | 179.7° | 180.0° |
| OD4 | CD4 | CD3 | CD2 | 177.7° | 180.0° |
| OD4 | CD4 | CD3 | H24 | 2.3° | 0.0° |
| CD4 | CD3 | CD2 | H24 | 180.0° | 180.0° |
| CD4 | CD3 | CD2 | CD1 | 180.0° | 179.8° |
| CD3 | CD2 | CD1 | OD1 | 21.6° | 0.3° |
| CD3 | CD2 | CD1 | H25 | 140.7° | 119.7° |
| CD3 | CD2 | CD1 | H26 | 97.6° | 120.3° |
| CD2 | CD1 | OD1 | H25 | 119.2° | 120.0° |
| CD2 | CD1 | OD1 | H26 | 119.2° | 120.0° |
| CD2 | CD1 | OD1 | C21 | 168.6° | 180.0° |
| CD1 | CD2 | CD3 | H24 | 0.0° | 0.3° |
| CD2 | CD1 | H25 | H26 | 122.3° | 120.0° |
| CD1 | OD1 | C21 | O76 | 14.3° | 0.0° |
| CD1 | OD1 | C21 | N20 | 169.4° | 180.0° |
| OD1 | CD1 | H25 | H26 | 122.3° | 120.0° |
| C68 | C62 | C19 | N20 | 69.6° | 175.0° |
| C68 | C62 | C19 | C64 | 124.1° | 120.0° |
| C68 | C62 | C19 | H28 | 117.7° | 120.0° |
| C68 | C62 | C64 | H28 | 117.8° | 120.0° |
| C68 | C62 | C19 | C18 | 173.0° | 64.9° |
| C68 | C62 | C19 | H10 | 52.2° | 55.1° |
| C62 | C68 | H29 | H30 | 120.0° | 120.0° |
| C62 | C68 | H29 | H31 | 120.0° | 120.0° |
| C62 | C68 | H30 | H31 | 120.0° | 120.0° |
| C68 | C62 | C64 | H32 | 180.0° | 180.0° |
| C68 | C62 | C64 | H33 | 60.0° | 60.0° |
| C68 | C62 | C64 | H34 | 60.0° | 60.0° |
| OD1 | C21 | O76 | N20 | 176.1° | 180.0° |
| OD1 | C21 | N20 | C19 | 176.2° | 180.0° |
| C21 | OD1 | CD1 | H25 | 49.3° | 60.0° |
| C21 | OD1 | CD1 | H26 | 72.2° | 60.0° |
| OD1 | C21 | N20 | H27 | 3.8° | 0.0° |
| O76 | C21 | N20 | C19 | 0.1° | 0.0° |
| O76 | C21 | N20 | H27 | 179.9° | 180.0° |
| C21 | N20 | C19 | H27 | 180.0° | 180.0° |
| C21 | N20 | C19 | C62 | 133.2° | 85.0° |
| C21 | N20 | C19 | C18 | 108.1° | 155.0° |
| C21 | N20 | C19 | H10 | 11.9° | 34.9° |
| N20 | C19 | C62 | C18 | 117.4° | 120.0° |
| N20 | C19 | C62 | H10 | 121.8° | 119.9° |
| N20 | C19 | C62 | C64 | 166.3° | 55.0° |
| N20 | C19 | C18 | H10 | 120.7° | 120.0° |
| N20 | C19 | C18 | O61 | 81.7° | 11.8° |
| N20 | C19 | C18 | N58 | 97.2° | 168.1° |
| N20 | C19 | C62 | H28 | 48.1° | 65.0° |
| C19 | C62 | C64 | H28 | 118.2° | 120.0° |
| C62 | C19 | C18 | H10 | 121.0° | 120.0° |
| C62 | C19 | C18 | O61 | 36.6° | 108.2° |
| C62 | C19 | C18 | N58 | 144.4° | 71.9° |
| C62 | C19 | N20 | H27 | 46.8° | 95.0° |
| C19 | C62 | C68 | H29 | 180.0° | 72.0° |
| C19 | C62 | C68 | H30 | 60.0° | 168.0° |
| C19 | C62 | C68 | H31 | 60.0° | 48.0° |
| C19 | C62 | C64 | H32 | 56.0° | 60.0° |
| C19 | C62 | C64 | H33 | 64.1° | 180.0° |
| C19 | C62 | C64 | H34 | 176.0° | 60.0° |
| C64 | C62 | C19 | C18 | 48.9° | 175.1° |
| C64 | C62 | C19 | H10 | 71.9° | 64.9° |
| C64 | C62 | C68 | H29 | 55.6° | 48.0° |
| C64 | C62 | C68 | H30 | 64.4° | 72.0° |
| C64 | C62 | C68 | H31 | 175.6° | 168.0° |
| C62 | C64 | H32 | H33 | 120.0° | 120.0° |
| C62 | C64 | H32 | H34 | 120.0° | 120.0° |
| C62 | C64 | H33 | H34 | 120.0° | 120.0° |
| C19 | C18 | O61 | N58 | 178.8° | 179.9° |
| C19 | C18 | N58 | C15 | 176.2° | 176.7° |
| C18 | C19 | N20 | H27 | 71.9° | 25.0° |
| C18 | C19 | C62 | H28 | 69.3° | 55.1° |
| C19 | C18 | N58 | H35 | 3.8° | 3.3° |
| O61 | C18 | N58 | C15 | 2.7° | 3.3° |
| O61 | C18 | C19 | H10 | 157.6° | 131.9° |
| O61 | C18 | N58 | H35 | 177.3° | 176.6° |
| C18 | N58 | C15 | H35 | 180.0° | 180.0° |
| C18 | N58 | C15 | C44 | 120.4° | 123.0° |
| C18 | N58 | C15 | C14 | 125.0° | 117.0° |
| C18 | N58 | C15 | H4 | 1.5° | 3.0° |
| N58 | C18 | C19 | H10 | 23.5° | 48.1° |
| N58 | C15 | C44 | C14 | 122.8° | 120.1° |
| N58 | C15 | C44 | H4 | 119.2° | 120.0° |
| N58 | C15 | C14 | H4 | 126.9° | 120.0° |
| N58 | C15 | C44 | C45 | 122.7° | 65.0° |
| N58 | C15 | C14 | C13 | 50.0° | 67.7° |
| N58 | C15 | C14 | H8 | 170.0° | 172.3° |
| N58 | C15 | C14 | H9 | 70.0° | 52.3° |
| N58 | C15 | C44 | H36 | 4.1° | 55.0° |
| N58 | C15 | C44 | H37 | 118.8° | 175.0° |
| C49 | C48 | C45 | H38 | 180.0° | 180.0° |
| C49 | C48 | C45 | C44 | 179.9° | 180.0° |
| C48 | C49 | C50 | H39 | 180.0° | 179.9° |
| C49 | C48 | C45 | C52 | 1.5° | 0.3° |
| C48 | C49 | C50 | C51 | 1.2° | 0.0° |
| C48 | C49 | C50 | H40 | 178.8° | 180.0° |
| C48 | C45 | C44 | C15 | 116.6° | 89.8° |
| C48 | C45 | C44 | C52 | 178.7° | 179.7° |
| C45 | C48 | C49 | C50 | 1.7° | 0.1° |
| C48 | C45 | C52 | C51 | 0.8° | 0.5° |
| C48 | C45 | C44 | H36 | 1.9° | 150.2° |
| C48 | C45 | C44 | H37 | 124.9° | 30.3° |
| C45 | C48 | C49 | H39 | 178.4° | 180.0° |
| C48 | C45 | C52 | H42 | 179.2° | 179.7° |
| C44 | C15 | C14 | H4 | 118.1° | 119.9° |
| C15 | C44 | C45 | H36 | 118.5° | 120.0° |
| C15 | C44 | C45 | H37 | 118.5° | 120.1° |
| C44 | C15 | C14 | C13 | 165.0° | 172.3° |
| C15 | C44 | C45 | C52 | 64.7° | 90.0° |
| C44 | C15 | C14 | H8 | 75.0° | 52.2° |
| C44 | C15 | C14 | H9 | 45.1° | 67.8° |
| C44 | C15 | N58 | H35 | 59.6° | 57.0° |
| C15 | C44 | H36 | H37 | 124.3° | 120.1° |
| C14 | C15 | C44 | C45 | 114.5° | 175.0° |
| C15 | C14 | C13 | H8 | 120.0° | 120.0° |
| C15 | C14 | C13 | H9 | 119.9° | 120.0° |
| C15 | C14 | C13 | C12 | 68.3° | 175.9° |
| C15 | C14 | C13 | O41 | 169.4° | 64.1° |
| C15 | C14 | H8 | H9 | 120.0° | 120.0° |
| C14 | C15 | N58 | H35 | 55.0° | 63.1° |
| C14 | C15 | C44 | H36 | 126.9° | 65.1° |
| C14 | C15 | C44 | H37 | 4.0° | 54.9° |
| C15 | C14 | C13 | H43 | 50.2° | 55.9° |
| C44 | C45 | C52 | C51 | 179.4° | 179.8° |
| C45 | C44 | C15 | H4 | 3.4° | 55.1° |
| C45 | C44 | H36 | H37 | 124.2° | 119.9° |
| C44 | C45 | C48 | H38 | 0.2° | 0.0° |
| C44 | C45 | C52 | H42 | 0.6° | 0.0° |
| C12 | C26 | C28 | H45 | 120.2° | 120.0° |
| C12 | C26 | C28 | H46 | 120.2° | 120.0° |
| C26 | C12 | C13 | C14 | 163.1° | 180.0° |
| C26 | C12 | C13 | N11 | 117.0° | 120.0° |
| C26 | C12 | C13 | H7 | 120.8° | 120.0° |
| C26 | C12 | C13 | O41 | 79.0° | 60.0° |
| C12 | C26 | C28 | C35 | 103.6° | 90.3° |
| C26 | C12 | N11 | H7 | 120.5° | 120.0° |
| C12 | C26 | C28 | C31 | 79.6° | 90.0° |
| C26 | C12 | N11 | C10 | 111.5° | 85.0° |
| C26 | C12 | N11 | H6 | 68.5° | 94.9° |
| C26 | C12 | C13 | H43 | 44.4° | 60.0° |
| C12 | C26 | H45 | H46 | 119.5° | 120.1° |
| C28 | C26 | C12 | C13 | 157.0° | 175.0° |
| C26 | C28 | C35 | C31 | 176.8° | 179.7° |
| C26 | C28 | C35 | C34 | 178.3° | 179.7° |
| C28 | C26 | C12 | N11 | 38.1° | 65.0° |
| C26 | C28 | C31 | C32 | 178.5° | 180.0° |
| C28 | C26 | C12 | H7 | 82.6° | 55.0° |
| C28 | C26 | H45 | H46 | 119.5° | 119.9° |
| C26 | C28 | C31 | H47 | 1.5° | 0.0° |
| C26 | C28 | C35 | H51 | 1.7° | 0.0° |
| C49 | C50 | C51 | H40 | 180.0° | 179.9° |
| C49 | C50 | C51 | C52 | 0.5° | 0.2° |
| C50 | C49 | C48 | H38 | 178.3° | 180.0° |
| C49 | C50 | C51 | H41 | 179.4° | 180.0° |
| C14 | C13 | C12 | O41 | 117.8° | 120.1° |
| C14 | C13 | C12 | H43 | 118.7° | 120.0° |
| C14 | C13 | O41 | H43 | 118.3° | 120.0° |
| C14 | C13 | C12 | N11 | 79.9° | 60.0° |
| C13 | C14 | C15 | H4 | 76.9° | 52.4° |
| C14 | C13 | C12 | H7 | 42.4° | 60.0° |
| C13 | C14 | H8 | H9 | 120.1° | 120.0° |
| C14 | C13 | O41 | H44 | 180.0° | 68.4° |
| C12 | C13 | O41 | H43 | 122.5° | 119.9° |
| C13 | C12 | N11 | H7 | 121.6° | 120.0° |
| C13 | C12 | N11 | C10 | 130.5° | 155.0° |
| C13 | C12 | N11 | H6 | 49.5° | 25.1° |
| C12 | C13 | C14 | H8 | 51.7° | 55.9° |
| C12 | C13 | C14 | H9 | 171.8° | 64.1° |
| C12 | C13 | O41 | H44 | 60.8° | 51.6° |
| C13 | C12 | C26 | H45 | 36.9° | 65.1° |
| C13 | C12 | C26 | H46 | 82.8° | 55.1° |
| O41 | C13 | C12 | N11 | 38.0° | 60.1° |
| O41 | C13 | C12 | H7 | 160.2° | 180.0° |
| O41 | C13 | C14 | H8 | 70.7° | 175.9° |
| O41 | C13 | C14 | H9 | 49.4° | 55.9° |
| C45 | C52 | C51 | C50 | 0.3° | 0.4° |
| C45 | C52 | C51 | H42 | 180.0° | 179.8° |
| C52 | C45 | C44 | H36 | 176.8° | 30.0° |
| C52 | C45 | C44 | H37 | 53.8° | 150.0° |
| C52 | C45 | C48 | H38 | 178.5° | 179.7° |
| C45 | C52 | C51 | H41 | 179.7° | 179.7° |
| C28 | C35 | C34 | H51 | 180.0° | 179.7° |
| C28 | C35 | C34 | C33 | 1.1° | 0.6° |
| C35 | C28 | C31 | C32 | 1.6° | 0.3° |
| C35 | C28 | C26 | H45 | 136.2° | 149.7° |
| C35 | C28 | C26 | H46 | 16.5° | 29.7° |
| C35 | C28 | C31 | H47 | 178.4° | 179.7° |
| C28 | C35 | C34 | H50 | 178.9° | 179.7° |
| C34 | C35 | C28 | C31 | 1.5° | 0.6° |
| C35 | C34 | C33 | H50 | 180.0° | 179.7° |
| C35 | C34 | C33 | C32 | 0.7° | 0.3° |
| C35 | C34 | C33 | H49 | 179.3° | 179.7° |
| C12 | N11 | C10 | H6 | 180.0° | 179.9° |
| C12 | N11 | C10 | O24 | 0.5° | 0.1° |
| C12 | N11 | C10 | O7 | 179.6° | 180.0° |
| N11 | C12 | C13 | H43 | 161.4° | 180.0° |
| N11 | C12 | C26 | H45 | 82.1° | 54.9° |
| N11 | C12 | C26 | H46 | 158.2° | 175.1° |
| C28 | C31 | C32 | H47 | 180.0° | 180.0° |
| C28 | C31 | C32 | C33 | 1.3° | 0.0° |
| C31 | C28 | C26 | H45 | 40.5° | 30.0° |
| C31 | C28 | C26 | H46 | 160.2° | 150.0° |
| C28 | C31 | C32 | H48 | 178.7° | 180.0° |
| C31 | C28 | C35 | H51 | 178.4° | 179.7° |
| C34 | C33 | C32 | C31 | 0.7° | 0.0° |
| C34 | C33 | C32 | H49 | 180.0° | 179.9° |
| C34 | C33 | C32 | H48 | 179.2° | 179.9° |
| C33 | C34 | C35 | H51 | 178.9° | 179.7° |
| C50 | C51 | C52 | H41 | 180.0° | 179.8° |
| C51 | C50 | C49 | H39 | 178.8° | 179.9° |
| C50 | C51 | C52 | H42 | 179.7° | 179.8° |
| C52 | C51 | C50 | H40 | 179.5° | 179.8° |
| C31 | C32 | C33 | H48 | 180.0° | 180.0° |
| C31 | C32 | C33 | H49 | 179.2° | 180.0° |
| N11 | C10 | O24 | O7 | 179.9° | 179.9° |
| N11 | C10 | O7 | C6 | 160.9° | 179.9° |
| C10 | N11 | C12 | H7 | 9.0° | 35.1° |
| C33 | C32 | C31 | H47 | 178.7° | 180.0° |
| C32 | C33 | C34 | H50 | 179.3° | 180.0° |
| O24 | C10 | O7 | C6 | 19.0° | 0.0° |
| O24 | C10 | N11 | H6 | 179.5° | 180.0° |
| C10 | O7 | C6 | C2 | 179.0° | 180.0° |
| C10 | O7 | C6 | H2 | 59.8° | 60.0° |
| C10 | O7 | C6 | H3 | 61.9° | 60.0° |
| O7 | C10 | N11 | H6 | 0.4° | 0.1° |
| O7 | C6 | C2 | H2 | 119.1° | 120.0° |
| O7 | C6 | C2 | H3 | 119.1° | 120.0° |
| O7 | C6 | C2 | C1 | 76.9° | 90.0° |
| O7 | C6 | C2 | S3 | 104.6° | 90.2° |
| O7 | C6 | H2 | H3 | 122.5° | 120.0° |
| C6 | C2 | C1 | S3 | 178.7° | 179.9° |
| C6 | C2 | C1 | N5 | 179.4° | 180.0° |
| C6 | C2 | S3 | C4 | 179.5° | 179.9° |
| C2 | C6 | H2 | H3 | 122.5° | 120.0° |
| C6 | C2 | C1 | H5 | 0.6° | 0.1° |
| C2 | C1 | N5 | H5 | 180.0° | 179.9° |
| C1 | C2 | S3 | C4 | 0.8° | 0.2° |
| C2 | C1 | N5 | C4 | 0.3° | 0.1° |
| C1 | C2 | C6 | H2 | 163.9° | 150.0° |
| C1 | C2 | C6 | H3 | 42.2° | 30.0° |
| S3 | C2 | C1 | N5 | 0.8° | 0.1° |
| C2 | S3 | C4 | N5 | 0.6° | 0.3° |
| C2 | S3 | C4 | H1 | 179.4° | 179.9° |
| S3 | C2 | C6 | H2 | 14.6° | 29.9° |
| S3 | C2 | C6 | H3 | 136.3° | 149.8° |
| S3 | C2 | C1 | H5 | 179.3° | 179.8° |
| C1 | N5 | C4 | S3 | 0.3° | 0.3° |
| C1 | N5 | C4 | H1 | 179.7° | 179.9° |
| S3 | C4 | N5 | H1 | 180.0° | 179.6° |
| C4 | N5 | C1 | H5 | 179.7° | 180.0° |
| H4 | C15 | C14 | H8 | 43.1° | 67.7° |
| H4 | C15 | C14 | H9 | 163.1° | 172.3° |
| H4 | C15 | N58 | H35 | 178.5° | 177.0° |
| H4 | C15 | C44 | H36 | 115.1° | 175.0° |
| H4 | C15 | C44 | H37 | 121.9° | 65.0° |
| H6 | N11 | C12 | H7 | 171.1° | 145.1° |
| H7 | C12 | C13 | H43 | 76.4° | 60.0° |
| H7 | C12 | C26 | H45 | 157.2° | 174.9° |
| H7 | C12 | C26 | H46 | 37.5° | 64.9° |
| H8 | C14 | C13 | H43 | 170.2° | 64.1° |
| H9 | C14 | C13 | H43 | 69.7° | 175.9° |
| H10 | C19 | N20 | H27 | 168.1° | 145.0° |
| H10 | C19 | C62 | H28 | 169.9° | 175.1° |
| H11 | CF5 | H12 | H13 | 120.0° | 120.0° |
| H11 | CF5 | CF4 | H14 | 59.8° | 180.0° |
| H11 | CF5 | CF4 | H15 | 59.7° | 59.9° |
| H12 | CF5 | CF4 | H14 | 179.7° | 60.0° |
| H12 | CF5 | CF4 | H15 | 60.2° | 60.1° |
| H13 | CF5 | CF4 | H14 | 60.2° | 60.0° |
| H13 | CF5 | CF4 | H15 | 179.7° | 180.0° |
| H16 | CF2 | CF3 | H18 | 60.8° | 60.0° |
| H16 | CF2 | CF3 | H19 | 179.2° | 60.0° |
| H16 | CF2 | CF3 | H20 | 59.2° | 180.0° |
| H17 | CF2 | CF3 | H18 | 60.8° | 180.0° |
| H17 | CF2 | CF3 | H19 | 59.2° | 60.0° |
| H17 | CF2 | CF3 | H20 | 179.2° | 60.0° |
| H18 | CF3 | H19 | H20 | 120.0° | 120.0° |
| H22 | CE3 | CE4 | H23 | 3.2° | 0.0° |
| H28 | C62 | C68 | H29 | 62.3° | 168.0° |
| H28 | C62 | C68 | H30 | 177.7° | 48.0° |
| H28 | C62 | C68 | H31 | 57.7° | 72.0° |
| H28 | C62 | C64 | H32 | 62.2° | 60.0° |
| H28 | C62 | C64 | H33 | 177.7° | 60.0° |
| H28 | C62 | C64 | H34 | 57.8° | NaN° |
| H29 | C68 | H30 | H31 | 120.0° | 120.0° |
| H32 | C64 | H33 | H34 | 119.9° | 120.0° |
| H38 | C48 | C49 | H39 | 1.7° | 0.0° |
| H39 | C49 | C50 | H40 | 1.2° | 0.1° |
| H40 | C50 | C51 | H41 | 0.5° | 0.0° |
| H41 | C51 | C52 | H42 | 0.3° | 0.1° |
| H43 | C13 | O41 | H44 | 61.7° | 171.5° |
| H47 | C31 | C32 | H48 | 1.3° | 0.0° |
| H48 | C32 | C33 | H49 | 0.8° | 0.0° |
| H49 | C33 | C34 | H50 | 0.7° | 0.0° |
| H50 | C34 | C35 | H51 | 1.1° | 0.0° |
