QNG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C39 | C36 | sing | 1.53Å | 1.50Å | |
| C39 | C37 | sing | 1.53Å | 1.50Å | |
| F53 | C40 | sing | 1.40Å | 1.33Å | |
| F52 | C40 | sing | 1.40Å | 1.34Å | |
| C36 | C37 | sing | 1.53Å | 1.56Å | |
| C36 | C31 | sing | 1.51Å | 1.51Å | |
| C40 | C35 | sing | 1.51Å | 1.47Å | |
| C40 | F64 | sing | 1.40Å | 1.35Å | |
| C37 | C38 | sing | 1.54Å | 1.54Å | |
| C31 | C35 | sing | 1.41Å | 1.38Å | Aromatic |
| C31 | C32 | doub | 1.35Å | 1.36Å | Aromatic |
| C35 | N34 | doub | 1.31Å | 1.34Å | Aromatic |
| F42 | C38 | sing | 1.40Å | 1.35Å | |
| C38 | C32 | sing | 1.51Å | 1.47Å | |
| C38 | F41 | sing | 1.40Å | 1.34Å | |
| C32 | N33 | sing | 1.36Å | 1.35Å | Aromatic |
| N34 | N33 | sing | 1.40Å | 1.36Å | Aromatic |
| N33 | C30 | sing | 1.47Å | 1.44Å | |
| F26 | C24 | sing | 1.35Å | 1.35Å | |
| C30 | C28 | sing | 1.51Å | 1.51Å | |
| C24 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | O29 | doub | 1.21Å | 1.23Å | |
| C28 | N43 | sing | 1.35Å | 1.37Å | |
| C22 | F27 | sing | 1.35Å | 1.35Å | |
| C22 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| N43 | C01 | sing | 1.46Å | 1.47Å | |
| O50 | S48 | doub | 1.42Å | 1.44Å | |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.51Å | |
| C01 | C19 | sing | 1.53Å | 1.55Å | |
| C01 | C05 | sing | 1.51Å | 1.52Å | |
| O51 | S48 | doub | 1.42Å | 1.45Å | |
| S48 | N17 | sing | 1.66Å | 1.68Å | |
| S48 | C49 | sing | 1.81Å | 1.78Å | |
| N17 | C16 | sing | 1.40Å | 1.39Å | |
| C56 | C46 | sing | 1.53Å | 1.54Å | |
| N15 | C16 | doub | 1.31Å | 1.32Å | Aromatic |
| N15 | N14 | sing | 1.40Å | 1.34Å | Aromatic |
| C16 | C09 | sing | 1.46Å | 1.41Å | Aromatic |
| C18 | N14 | sing | 1.46Å | 1.45Å | |
| C18 | C60 | sing | 1.53Å | 1.50Å | |
| N14 | C08 | sing | 1.37Å | 1.37Å | Aromatic |
| C05 | N06 | doub | 1.32Å | 1.36Å | Aromatic |
| C05 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| N06 | C02 | sing | 1.33Å | 1.36Å | Aromatic |
| C09 | C08 | doub | 1.40Å | 1.40Å | Aromatic |
| C09 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| O59 | S55 | doub | 1.42Å | 1.46Å | |
| C08 | C07 | sing | 1.41Å | 1.41Å | Aromatic |
| F63 | C60 | sing | 1.40Å | 1.35Å | |
| CL47 | C10 | sing | 1.74Å | 1.72Å | |
| C60 | F61 | sing | 1.40Å | 1.35Å | |
| C60 | F62 | sing | 1.40Å | 1.33Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C46 | C45 | sing | 1.47Å | 1.48Å | |
| C46 | S55 | sing | 1.81Å | 1.85Å | |
| C46 | C54 | sing | 1.53Å | 1.53Å | |
| C07 | C13 | sing | 1.48Å | 1.47Å | |
| C07 | C12 | doub | 1.39Å | 1.42Å | Aromatic |
| C45 | C44 | trip | 1.17Å | 1.20Å | |
| C13 | C04 | doub | 1.40Å | 1.40Å | Aromatic |
| C44 | C02 | sing | 1.43Å | 1.42Å | |
| C02 | C03 | doub | 1.40Å | 1.38Å | Aromatic |
| S55 | O57 | doub | 1.42Å | 1.46Å | |
| S55 | C58 | sing | 1.81Å | 1.79Å | |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.40Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C23 | H11 | sing | 1.08Å | 1.08Å | |
| C25 | H12 | sing | 1.08Å | 1.08Å | |
| C30 | H13 | sing | 1.09Å | 1.10Å | |
| C30 | H14 | sing | 1.09Å | 1.10Å | |
| C36 | H15 | sing | 1.09Å | 1.10Å | |
| C37 | H16 | sing | 1.09Å | 1.10Å | |
| C39 | H17 | sing | 1.09Å | 1.10Å | |
| C39 | H18 | sing | 1.09Å | 1.10Å | |
| C49 | H19 | sing | 1.09Å | 1.10Å | |
| C49 | H20 | sing | 1.09Å | 1.10Å | |
| C49 | H21 | sing | 1.09Å | 1.10Å | |
| C54 | H22 | sing | 1.09Å | 1.10Å | |
| C54 | H23 | sing | 1.09Å | 1.10Å | |
| C54 | H24 | sing | 1.09Å | 1.10Å | |
| C56 | H25 | sing | 1.09Å | 1.10Å | |
| C56 | H26 | sing | 1.09Å | 1.10Å | |
| C56 | H27 | sing | 1.09Å | 1.10Å | |
| C58 | H28 | sing | 1.09Å | 1.10Å | |
| C58 | H29 | sing | 1.09Å | 1.10Å | |
| C58 | H30 | sing | 1.09Å | 1.10Å | |
| N17 | H31 | sing | 0.97Å | 1.00Å | |
| N43 | H32 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C36 | C39 | C37 | 62.7° | 60.2° |
| C39 | C36 | C37 | 58.5° | 59.9° |
| C39 | C36 | C31 | 119.0° | 118.8° |
| C39 | C36 | H15 | 119.5° | 119.4° |
| C36 | C39 | H17 | 119.5° | 117.5° |
| C36 | C39 | H18 | 119.5° | 117.4° |
| C39 | C37 | C36 | 58.8° | 59.9° |
| C39 | C37 | C38 | 122.3° | 118.5° |
| C39 | C37 | H16 | 118.0° | 120.4° |
| C37 | C39 | H17 | 119.5° | 117.5° |
| C37 | C39 | H18 | 119.5° | 117.5° |
| F53 | C40 | F52 | 105.8° | 109.4° |
| F53 | C40 | C35 | 111.4° | 109.5° |
| F53 | C40 | F64 | 105.9° | 109.5° |
| F52 | C40 | C35 | 110.7° | 109.5° |
| F52 | C40 | F64 | 106.9° | 109.5° |
| C37 | C36 | C31 | 103.7° | 106.8° |
| C36 | C37 | C38 | 108.0° | 104.5° |
| C37 | C36 | H15 | 118.4° | 120.9° |
| C36 | C37 | H16 | 116.8° | 121.8° |
| C36 | C31 | C35 | 143.5° | 141.2° |
| C36 | C31 | C32 | 110.0° | 111.0° |
| C31 | C36 | H15 | 119.5° | 117.3° |
| C35 | C40 | F64 | 115.4° | 109.5° |
| C40 | C35 | C31 | 129.7° | 125.9° |
| C40 | C35 | N34 | 119.6° | 125.9° |
| C37 | C38 | F42 | 113.8° | 110.0° |
| C37 | C38 | C32 | 102.7° | 106.7° |
| C37 | C38 | F41 | 109.5° | 110.0° |
| C38 | C37 | H16 | 117.2° | 117.4° |
| C35 | C31 | C32 | 106.4° | 107.9° |
| C31 | C35 | N34 | 110.7° | 108.2° |
| C31 | C32 | C38 | 115.5° | 111.0° |
| C31 | C32 | N33 | 106.5° | 107.8° |
| C35 | N34 | N33 | 104.2° | 108.2° |
| F42 | C38 | C32 | 111.5° | 109.9° |
| F42 | C38 | F41 | 104.2° | 110.0° |
| C32 | C38 | F41 | 115.4° | 110.1° |
| C38 | C32 | N33 | 138.0° | 141.2° |
| C32 | N33 | N34 | 112.2° | 107.9° |
| C32 | N33 | C30 | 128.0° | 126.0° |
| N34 | N33 | C30 | 119.9° | 126.1° |
| N33 | C30 | C28 | 107.2° | 109.4° |
| N33 | C30 | H13 | 110.0° | 109.5° |
| N33 | C30 | H14 | 110.0° | 109.5° |
| F26 | C24 | C23 | 119.6° | 120.0° |
| F26 | C24 | C25 | 119.5° | 120.0° |
| C30 | C28 | O29 | 121.4° | 120.0° |
| C30 | C28 | N43 | 114.2° | 120.0° |
| C28 | C30 | H13 | 110.0° | 109.5° |
| C28 | C30 | H14 | 110.0° | 109.5° |
| C23 | C24 | C25 | 120.8° | 119.9° |
| C24 | C23 | C22 | 119.0° | 120.0° |
| C24 | C23 | H11 | 120.6° | 120.0° |
| C24 | C25 | C20 | 120.3° | 120.1° |
| C24 | C25 | H12 | 119.8° | 120.0° |
| C23 | C22 | F27 | 118.2° | 120.0° |
| C23 | C22 | C21 | 121.1° | 120.0° |
| C22 | C23 | H11 | 120.5° | 120.0° |
| C25 | C20 | C21 | 119.5° | 120.0° |
| C25 | C20 | C19 | 119.0° | 120.0° |
| C20 | C25 | H12 | 119.9° | 119.9° |
| O29 | C28 | N43 | 124.4° | 120.0° |
| C28 | N43 | C01 | 122.6° | 120.0° |
| C28 | N43 | H32 | 118.7° | 120.0° |
| F27 | C22 | C21 | 120.6° | 120.0° |
| C22 | C21 | C20 | 119.3° | 120.0° |
| C22 | C21 | H10 | 120.3° | 119.9° |
| N43 | C01 | C19 | 107.8° | 109.5° |
| N43 | C01 | C05 | 116.3° | 109.5° |
| N43 | C01 | H1 | 108.4° | 109.5° |
| C01 | N43 | H32 | 118.7° | 120.1° |
| O50 | S48 | O51 | 120.4° | 121.0° |
| O50 | S48 | N17 | 108.0° | 104.2° |
| O50 | S48 | C49 | 109.4° | 110.6° |
| C21 | C20 | C19 | 121.5° | 120.0° |
| C20 | C21 | H10 | 120.3° | 120.0° |
| C20 | C19 | C01 | 115.0° | 109.4° |
| C20 | C19 | H8 | 108.1° | 109.5° |
| C20 | C19 | H9 | 108.1° | 109.5° |
| C19 | C01 | C05 | 108.9° | 109.4° |
| C19 | C01 | H1 | 107.4° | 109.5° |
| C01 | C19 | H8 | 108.1° | 109.5° |
| C01 | C19 | H9 | 108.1° | 109.5° |
| C01 | C05 | N06 | 115.9° | 119.7° |
| C01 | C05 | C13 | 121.3° | 119.7° |
| C05 | C01 | H1 | 107.7° | 109.5° |
| O51 | S48 | N17 | 105.3° | 104.2° |
| O51 | S48 | C49 | 109.9° | 110.6° |
| N17 | S48 | C49 | 102.3° | 104.5° |
| S48 | N17 | C16 | 121.9° | 120.0° |
| S48 | N17 | H31 | 106.3° | 120.0° |
| S48 | C49 | H19 | 109.5° | 109.5° |
| S48 | C49 | H20 | 109.5° | 109.5° |
| S48 | C49 | H21 | 109.5° | 109.5° |
| N17 | C16 | N15 | 124.5° | 126.2° |
| N17 | C16 | C09 | 122.7° | 126.2° |
| C16 | N17 | H31 | 106.3° | 120.0° |
| C56 | C46 | C45 | 108.7° | 109.4° |
| C56 | C46 | S55 | 108.3° | 109.5° |
| C56 | C46 | C54 | 110.6° | 109.5° |
| C46 | C56 | H25 | 109.5° | 109.5° |
| C46 | C56 | H26 | 109.5° | 109.5° |
| C46 | C56 | H27 | 109.4° | 109.5° |
| C16 | N15 | N14 | 104.0° | 110.0° |
| N15 | C16 | C09 | 112.8° | 107.6° |
| N15 | N14 | C18 | 116.7° | 125.4° |
| N15 | N14 | C08 | 114.0° | 109.2° |
| C16 | C09 | C08 | 104.3° | 106.3° |
| C16 | C09 | C10 | 135.8° | 133.8° |
| N14 | C18 | C60 | 114.1° | 109.5° |
| C18 | N14 | C08 | 129.2° | 125.4° |
| N14 | C18 | H6 | 108.3° | 109.5° |
| N14 | C18 | H7 | 108.3° | 109.4° |
| C18 | C60 | F63 | 108.2° | 109.5° |
| C18 | C60 | F61 | 113.5° | 109.4° |
| C18 | C60 | F62 | 111.0° | 109.5° |
| C60 | C18 | H6 | 108.3° | 109.5° |
| C60 | C18 | H7 | 108.3° | 109.4° |
| N14 | C08 | C09 | 104.9° | 106.9° |
| N14 | C08 | C07 | 133.5° | 133.6° |
| N06 | C05 | C13 | 122.7° | 120.7° |
| C05 | N06 | C02 | 117.7° | 121.8° |
| C05 | C13 | C07 | 119.2° | 120.4° |
| C05 | C13 | C04 | 116.8° | 119.2° |
| N06 | C02 | C44 | 112.5° | 119.7° |
| N06 | C02 | C03 | 124.4° | 120.8° |
| C08 | C09 | C10 | 120.0° | 119.9° |
| C09 | C08 | C07 | 121.6° | 119.4° |
| C09 | C10 | CL47 | 119.4° | 120.1° |
| C09 | C10 | C11 | 119.9° | 119.9° |
| O59 | S55 | C46 | 107.4° | 108.6° |
| O59 | S55 | O57 | 117.3° | 119.2° |
| O59 | S55 | C58 | 105.6° | 108.6° |
| C08 | C07 | C13 | 126.0° | 120.2° |
| C08 | C07 | C12 | 116.2° | 119.6° |
| F63 | C60 | F61 | 109.4° | 109.5° |
| F63 | C60 | F62 | 107.8° | 109.5° |
| CL47 | C10 | C11 | 120.7° | 120.1° |
| F61 | C60 | F62 | 106.8° | 109.5° |
| C10 | C11 | C12 | 119.4° | 120.6° |
| C10 | C11 | H4 | 120.3° | 119.7° |
| C45 | C46 | S55 | 105.5° | 109.4° |
| C45 | C46 | C54 | 109.5° | 109.5° |
| C46 | C45 | C44 | 171.8° | 179.9° |
| S55 | C46 | C54 | 114.1° | 109.5° |
| C46 | S55 | O57 | 111.2° | 108.6° |
| C46 | S55 | C58 | 107.3° | 101.9° |
| C46 | C54 | H22 | 109.5° | 109.5° |
| C46 | C54 | H23 | 109.4° | 109.5° |
| C46 | C54 | H24 | 109.5° | 109.5° |
| C13 | C07 | C12 | 117.7° | 120.2° |
| C07 | C13 | C04 | 124.0° | 120.4° |
| C07 | C12 | C11 | 122.9° | 120.5° |
| C07 | C12 | H5 | 118.5° | 119.8° |
| C45 | C44 | C02 | 174.7° | 179.9° |
| C13 | C04 | C03 | 121.5° | 118.4° |
| C13 | C04 | H3 | 119.3° | 120.8° |
| C44 | C02 | C03 | 123.0° | 119.6° |
| C02 | C03 | C04 | 116.9° | 119.2° |
| C02 | C03 | H2 | 121.6° | 120.4° |
| O57 | S55 | C58 | 107.4° | 108.6° |
| S55 | C58 | H28 | 109.5° | 109.5° |
| S55 | C58 | H29 | 109.5° | 109.5° |
| S55 | C58 | H30 | 109.4° | 109.5° |
| C12 | C11 | H4 | 120.3° | 119.7° |
| C11 | C12 | H5 | 118.6° | 119.7° |
| C04 | C03 | H2 | 121.6° | 120.4° |
| C03 | C04 | H3 | 119.3° | 120.8° |
| H6 | C18 | H7 | 109.5° | 109.5° |
| H8 | C19 | H9 | 109.5° | 109.5° |
| H13 | C30 | H14 | 109.5° | 109.5° |
| H17 | C39 | H18 | 109.5° | 115.6° |
| H19 | C49 | H20 | 109.5° | 109.4° |
| H19 | C49 | H21 | 109.4° | 109.5° |
| H20 | C49 | H21 | 109.5° | 109.5° |
| H22 | C54 | H23 | 109.5° | 109.5° |
| H22 | C54 | H24 | 109.5° | 109.5° |
| H23 | C54 | H24 | 109.4° | 109.4° |
| H25 | C56 | H26 | 109.5° | 109.4° |
| H25 | C56 | H27 | 109.4° | 109.5° |
| H26 | C56 | H27 | 109.5° | 109.4° |
| H28 | C58 | H29 | 109.5° | 109.4° |
| H28 | C58 | H30 | 109.5° | 109.4° |
| H29 | C58 | H30 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C36 | C39 | C37 | H17 | 110.2° | 107.5° |
| C36 | C39 | C37 | H18 | 110.2° | 107.5° |
| C39 | C36 | C37 | C31 | 115.8° | 114.0° |
| C39 | C36 | C37 | H15 | 109.1° | 108.4° |
| C39 | C36 | C31 | H15 | 164.2° | 156.2° |
| C36 | C39 | C37 | C38 | 92.5° | 90.8° |
| C39 | C36 | C31 | C35 | 117.2° | 115.2° |
| C39 | C36 | C31 | C32 | 62.6° | 65.2° |
| C36 | C39 | C37 | H16 | 105.9° | 111.5° |
| C36 | C39 | H17 | H18 | 143.3° | 145.5° |
| C39 | C37 | C38 | H16 | 161.7° | 158.4° |
| C39 | C37 | C38 | F42 | 58.1° | 56.6° |
| C39 | C37 | C38 | C32 | 62.6° | 62.6° |
| C39 | C37 | C38 | F41 | 174.3° | 177.9° |
| C37 | C39 | H17 | H18 | 143.3° | 145.6° |
| F53 | C40 | F52 | C35 | 120.9° | 120.0° |
| F53 | C40 | F52 | F64 | 112.6° | 120.0° |
| F53 | C40 | C35 | F64 | 120.9° | 120.0° |
| F53 | C40 | C35 | C31 | 3.1° | 30.0° |
| F53 | C40 | C35 | N34 | 175.0° | 149.9° |
| F52 | C40 | C35 | F64 | 121.6° | 120.1° |
| F52 | C40 | C35 | C31 | 120.5° | 149.9° |
| F52 | C40 | C35 | N34 | 57.5° | 30.0° |
| C37 | C36 | C31 | H15 | 134.5° | 139.4° |
| C36 | C37 | C38 | H16 | 134.4° | 138.4° |
| C37 | C36 | C31 | C35 | 178.6° | 179.6° |
| C37 | C36 | C31 | C32 | 1.2° | 0.8° |
| C36 | C37 | C38 | F42 | 122.1° | 119.9° |
| C36 | C37 | C38 | C32 | 1.4° | 0.7° |
| C36 | C37 | C38 | F41 | 121.7° | 118.8° |
| C36 | C31 | C35 | C40 | 0.7° | 0.4° |
| C31 | C36 | C37 | C38 | 1.6° | 0.9° |
| C36 | C31 | C35 | C32 | 179.9° | 179.6° |
| C36 | C31 | C35 | N34 | 178.9° | 179.6° |
| C36 | C31 | C32 | C38 | 0.4° | 0.4° |
| C36 | C31 | C32 | N33 | 178.6° | 179.8° |
| C31 | C36 | C37 | H16 | 136.2° | 136.9° |
| C31 | C36 | C39 | H17 | 161.0° | 158.8° |
| C31 | C36 | C39 | H18 | 21.4° | 13.9° |
| C40 | C35 | C31 | N34 | 178.2° | 179.9° |
| C40 | C35 | C31 | C32 | 179.1° | 180.0° |
| C40 | C35 | N34 | N33 | 178.6° | 180.0° |
| F64 | C40 | C35 | C31 | 117.8° | 90.0° |
| F64 | C40 | C35 | N34 | 64.1° | 90.0° |
| C37 | C38 | C32 | C31 | 0.7° | 0.2° |
| C37 | C38 | F42 | C32 | 115.6° | 117.3° |
| C37 | C38 | F42 | F41 | 119.2° | 121.4° |
| C37 | C38 | C32 | F41 | 119.1° | 119.4° |
| C37 | C38 | C32 | N33 | 176.8° | 179.6° |
| C38 | C37 | C36 | H15 | 133.5° | 136.8° |
| C38 | C37 | C39 | H17 | 157.3° | 161.7° |
| C38 | C37 | C39 | H18 | 17.6° | 16.7° |
| C35 | C31 | C32 | C38 | 179.5° | 179.9° |
| C35 | C31 | C32 | N33 | 1.3° | 0.0° |
| C31 | C35 | N34 | N33 | 0.2° | 0.1° |
| C35 | C31 | C36 | H15 | 46.9° | 41.0° |
| C32 | C31 | C35 | N34 | 1.0° | 0.1° |
| C31 | C32 | C38 | F42 | 122.9° | 119.5° |
| C31 | C32 | C38 | N33 | 177.4° | 179.8° |
| C31 | C32 | C38 | F41 | 118.4° | 119.2° |
| C31 | C32 | N33 | N34 | 1.3° | 0.0° |
| C31 | C32 | N33 | C30 | 179.0° | 179.9° |
| C32 | C31 | C36 | H15 | 133.2° | 138.6° |
| C35 | N34 | N33 | C32 | 0.7° | 0.0° |
| C35 | N34 | N33 | C30 | 178.6° | 179.9° |
| F42 | C38 | C32 | F41 | 118.7° | 121.3° |
| F42 | C38 | C32 | N33 | 54.5° | 60.3° |
| F42 | C38 | C37 | H16 | 103.6° | 101.8° |
| C38 | C32 | N33 | N34 | 178.9° | 179.8° |
| C38 | C32 | N33 | C30 | 3.5° | 0.2° |
| C32 | C38 | C37 | H16 | 135.7° | 139.0° |
| F41 | C38 | C32 | N33 | 64.2° | 61.0° |
| F41 | C38 | C37 | H16 | 12.6° | 19.6° |
| C32 | N33 | N34 | C30 | 177.9° | 179.9° |
| C32 | N33 | C30 | C28 | 69.2° | 90.0° |
| C32 | N33 | C30 | H13 | 50.4° | 29.9° |
| C32 | N33 | C30 | H14 | 171.2° | 150.0° |
| N34 | N33 | C30 | C28 | 108.3° | 90.0° |
| N34 | N33 | C30 | H13 | 132.0° | 150.0° |
| N34 | N33 | C30 | H14 | 11.3° | 30.0° |
| N33 | C30 | C28 | H13 | 119.7° | 120.0° |
| N33 | C30 | C28 | H14 | 119.6° | 120.0° |
| N33 | C30 | C28 | O29 | 26.5° | 0.0° |
| N33 | C30 | C28 | N43 | 155.4° | 180.0° |
| N33 | C30 | H13 | H14 | 121.0° | 120.0° |
| F26 | C24 | C23 | C25 | 178.2° | 179.8° |
| F26 | C24 | C23 | C22 | 179.1° | 180.0° |
| F26 | C24 | C25 | C20 | 178.7° | 179.7° |
| F26 | C24 | C23 | H11 | 0.9° | 0.1° |
| F26 | C24 | C25 | H12 | 1.3° | 0.1° |
| C30 | C28 | O29 | N43 | 177.9° | 180.0° |
| C30 | C28 | N43 | C01 | 178.1° | 180.0° |
| C28 | C30 | H13 | H14 | 121.0° | 120.0° |
| C30 | C28 | N43 | H32 | 1.9° | 0.0° |
| C24 | C23 | C22 | H11 | 180.0° | 179.9° |
| C23 | C24 | C25 | C20 | 0.5° | 0.5° |
| C24 | C23 | C22 | F27 | 178.4° | 180.0° |
| C24 | C23 | C22 | C21 | 0.6° | 0.1° |
| C23 | C24 | C25 | H12 | 179.5° | 179.9° |
| C25 | C24 | C23 | C22 | 1.0° | 0.2° |
| C24 | C25 | C20 | H12 | 180.0° | 179.6° |
| C24 | C25 | C20 | C21 | 0.3° | 0.5° |
| C24 | C25 | C20 | C19 | 179.2° | 179.8° |
| C25 | C24 | C23 | H11 | 179.0° | 179.9° |
| C23 | C22 | F27 | C21 | 179.0° | 179.9° |
| C23 | C22 | C21 | C20 | 0.2° | 0.1° |
| C23 | C22 | C21 | H10 | 179.8° | 180.0° |
| C25 | C20 | C21 | C22 | 0.7° | 0.3° |
| C25 | C20 | C21 | C19 | 178.8° | 179.7° |
| C25 | C20 | C19 | C01 | 92.0° | 90.3° |
| C25 | C20 | C19 | H8 | 147.2° | 149.7° |
| C25 | C20 | C19 | H9 | 28.8° | 29.7° |
| C25 | C20 | C21 | H10 | 179.4° | 179.8° |
| O29 | C28 | N43 | C01 | 3.8° | 0.0° |
| O29 | C28 | C30 | H13 | 146.1° | 120.0° |
| O29 | C28 | C30 | H14 | 93.2° | 120.0° |
| O29 | C28 | N43 | H32 | 176.2° | 180.0° |
| C28 | N43 | C01 | H32 | 180.0° | 180.0° |
| C28 | N43 | C01 | C19 | 130.7° | 85.0° |
| C28 | N43 | C01 | C05 | 106.7° | 155.0° |
| C28 | N43 | C01 | H1 | 14.7° | 35.0° |
| N43 | C28 | C30 | H13 | 35.7° | 60.0° |
| N43 | C28 | C30 | H14 | 85.0° | 60.0° |
| F27 | C22 | C21 | C20 | 179.2° | 179.9° |
| F27 | C22 | C21 | H10 | 0.8° | 0.0° |
| F27 | C22 | C23 | H11 | 1.6° | 0.1° |
| C22 | C21 | C20 | H10 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 179.5° | 180.0° |
| C21 | C22 | C23 | H11 | 179.4° | 180.0° |
| N43 | C01 | C19 | C20 | 65.1° | 62.4° |
| N43 | C01 | C19 | C05 | 127.0° | 119.9° |
| N43 | C01 | C19 | H1 | 116.6° | 120.0° |
| N43 | C01 | C05 | H1 | 121.8° | 120.0° |
| N43 | C01 | C05 | N06 | 41.2° | 40.9° |
| N43 | C01 | C05 | C13 | 141.6° | 139.6° |
| N43 | C01 | C19 | H8 | 174.1° | 57.6° |
| N43 | C01 | C19 | H9 | 55.7° | 177.6° |
| O50 | S48 | O51 | N17 | 122.1° | 116.6° |
| O50 | S48 | O51 | C49 | 128.4° | 131.6° |
| O50 | S48 | N17 | C49 | 115.4° | 116.1° |
| O50 | S48 | N17 | C16 | 57.2° | 51.1° |
| O50 | S48 | C49 | H19 | 180.0° | 51.7° |
| O50 | S48 | C49 | H20 | 60.0° | 171.6° |
| O50 | S48 | C49 | H21 | 60.0° | 68.4° |
| O50 | S48 | N17 | H31 | 179.0° | 128.9° |
| C21 | C20 | C19 | C01 | 89.1° | 90.0° |
| C21 | C20 | C19 | H8 | 31.7° | 29.9° |
| C21 | C20 | C19 | H9 | 150.1° | 150.0° |
| C21 | C20 | C25 | H12 | 179.7° | 179.9° |
| C20 | C19 | C01 | H8 | 120.8° | 120.0° |
| C20 | C19 | C01 | H9 | 120.8° | 120.0° |
| C20 | C19 | C01 | C05 | 167.9° | 177.7° |
| C20 | C19 | C01 | H1 | 51.5° | 57.6° |
| C20 | C19 | H8 | H9 | 117.5° | 120.0° |
| C19 | C20 | C21 | H10 | 0.5° | 0.1° |
| C19 | C20 | C25 | H12 | 0.8° | 0.2° |
| C19 | C01 | C05 | H1 | 116.1° | 120.0° |
| C19 | C01 | C05 | N06 | 80.8° | 79.0° |
| C19 | C01 | C05 | C13 | 96.4° | 100.5° |
| C01 | C19 | H8 | H9 | 117.5° | 120.0° |
| C19 | C01 | N43 | H32 | 49.3° | 95.0° |
| C01 | C05 | N06 | C13 | 177.2° | 179.5° |
| C01 | C05 | N06 | C02 | 177.9° | 180.0° |
| C01 | C05 | C13 | C07 | 1.3° | 0.5° |
| C01 | C05 | C13 | C04 | 178.9° | 179.7° |
| C05 | C01 | C19 | H8 | 47.1° | 62.3° |
| C05 | C01 | C19 | H9 | 71.3° | 57.6° |
| C05 | C01 | N43 | H32 | 73.3° | 24.9° |
| O51 | S48 | N17 | C49 | 114.9° | 116.1° |
| O51 | S48 | N17 | C16 | 173.0° | 178.9° |
| O51 | S48 | C49 | H19 | 45.8° | 171.6° |
| O51 | S48 | C49 | H20 | 165.8° | 51.6° |
| O51 | S48 | C49 | H21 | 74.2° | 68.4° |
| O51 | S48 | N17 | H31 | 51.3° | 1.1° |
| S48 | N17 | C16 | H31 | 121.7° | 180.0° |
| S48 | N17 | C16 | N15 | 9.7° | 0.0° |
| S48 | N17 | C16 | C09 | 170.1° | 180.0° |
| N17 | S48 | C49 | H19 | 65.7° | 59.9° |
| N17 | S48 | C49 | H20 | 54.3° | 60.0° |
| N17 | S48 | C49 | H21 | 174.4° | 180.0° |
| C49 | S48 | N17 | C16 | 58.1° | 65.0° |
| S48 | C49 | H19 | H20 | 120.0° | 120.0° |
| S48 | C49 | H19 | H21 | 120.0° | 120.1° |
| S48 | C49 | H20 | H21 | 120.0° | 120.1° |
| C49 | S48 | N17 | H31 | 63.6° | 115.0° |
| N17 | C16 | N15 | C09 | 179.8° | 180.0° |
| N17 | C16 | N15 | N14 | 180.0° | 180.0° |
| N17 | C16 | C09 | C08 | 179.9° | 180.0° |
| N17 | C16 | C09 | C10 | 1.2° | 0.0° |
| C56 | C46 | S55 | O59 | 59.2° | 174.5° |
| C56 | C46 | C45 | S55 | 116.0° | 120.0° |
| C56 | C46 | C45 | C54 | 120.9° | 120.0° |
| C56 | C46 | S55 | C54 | 123.6° | 120.0° |
| C56 | C46 | C45 | C44 | 99.4° | 133.8° |
| C56 | C46 | S55 | O57 | 70.4° | 54.5° |
| C56 | C46 | S55 | C58 | 172.4° | 60.0° |
| C56 | C46 | C54 | H22 | 180.0° | 60.0° |
| C56 | C46 | C54 | H23 | 60.0° | 60.0° |
| C56 | C46 | C54 | H24 | 60.0° | 180.0° |
| C46 | C56 | H25 | H26 | 120.0° | 120.0° |
| C46 | C56 | H25 | H27 | 120.0° | 120.1° |
| C46 | C56 | H26 | H27 | 120.0° | 120.0° |
| C16 | N15 | N14 | C18 | 179.1° | 180.0° |
| C16 | N15 | N14 | C08 | 0.3° | 0.0° |
| N15 | C16 | C09 | C08 | 0.2° | 0.0° |
| N15 | C16 | C09 | C10 | 179.0° | 179.9° |
| N15 | C16 | N17 | H31 | 131.4° | 180.0° |
| N14 | N15 | C16 | C09 | 0.3° | 0.0° |
| N15 | N14 | C18 | C08 | 179.3° | 180.0° |
| N15 | N14 | C18 | C60 | 79.4° | 82.7° |
| N15 | N14 | C08 | C09 | 0.2° | 0.0° |
| N15 | N14 | C08 | C07 | 179.0° | 180.0° |
| N15 | N14 | C18 | H6 | 159.9° | 157.2° |
| N15 | N14 | C18 | H7 | 41.3° | 37.2° |
| C16 | C09 | C08 | N14 | 0.0° | 0.0° |
| C16 | C09 | C08 | C10 | 179.1° | 179.9° |
| C16 | C09 | C08 | C07 | 179.3° | 180.0° |
| C16 | C09 | C10 | CL47 | 0.0° | 0.0° |
| C16 | C09 | C10 | C11 | 179.3° | 180.0° |
| C09 | C16 | N17 | H31 | 48.4° | 0.0° |
| N14 | C18 | C60 | H6 | 120.7° | 120.0° |
| N14 | C18 | C60 | H7 | 120.7° | 120.0° |
| C18 | N14 | C08 | C09 | 179.1° | 180.0° |
| C18 | N14 | C08 | C07 | 1.6° | 0.0° |
| N14 | C18 | C60 | F63 | 179.4° | 60.0° |
| N14 | C18 | C60 | F61 | 59.0° | 60.0° |
| N14 | C18 | C60 | F62 | 61.3° | 179.9° |
| N14 | C18 | H6 | H7 | 117.8° | 120.0° |
| C60 | C18 | N14 | C08 | 101.2° | 97.2° |
| C18 | C60 | F63 | F61 | 124.1° | 120.0° |
| C18 | C60 | F63 | F62 | 120.1° | 120.0° |
| C18 | C60 | F61 | F62 | 122.7° | 120.0° |
| C60 | C18 | H6 | H7 | 117.9° | 120.0° |
| N14 | C08 | C09 | C07 | 179.3° | 180.0° |
| N14 | C08 | C09 | C10 | 179.0° | 179.9° |
| N14 | C08 | C07 | C13 | 3.3° | 0.0° |
| N14 | C08 | C07 | C12 | 179.5° | 179.8° |
| C08 | N14 | C18 | H6 | 19.5° | 22.8° |
| C08 | N14 | C18 | H7 | 138.0° | 142.8° |
| N06 | C05 | C13 | C07 | 178.3° | 180.0° |
| N06 | C05 | C13 | C04 | 1.8° | 0.2° |
| C05 | N06 | C02 | C44 | 179.5° | 179.7° |
| C05 | N06 | C02 | C03 | 0.7° | 0.5° |
| N06 | C05 | C01 | H1 | 163.1° | 160.9° |
| C13 | C05 | N06 | C02 | 0.7° | 0.4° |
| C05 | C13 | C07 | C08 | 85.0° | 103.9° |
| C05 | C13 | C07 | C04 | 179.8° | 179.8° |
| C05 | C13 | C07 | C12 | 91.1° | 75.8° |
| C05 | C13 | C04 | C03 | 1.6° | 0.0° |
| C13 | C05 | C01 | H1 | 19.7° | 19.5° |
| C05 | C13 | C04 | H3 | 178.4° | 180.0° |
| N06 | C02 | C44 | C45 | 23.0° | 75.2° |
| N06 | C02 | C44 | C03 | 178.8° | 179.8° |
| N06 | C02 | C03 | C04 | 0.9° | 0.2° |
| N06 | C02 | C03 | H2 | 179.1° | 179.8° |
| C08 | C09 | C10 | CL47 | 178.7° | 180.0° |
| C08 | C09 | C10 | C11 | 0.6° | 0.1° |
| C09 | C08 | C07 | C13 | 177.6° | 180.0° |
| C09 | C08 | C07 | C12 | 1.5° | 0.2° |
| C10 | C09 | C08 | C07 | 1.6° | 0.1° |
| C09 | C10 | CL47 | C11 | 179.3° | 180.0° |
| C09 | C10 | C11 | C12 | 0.6° | 0.2° |
| C09 | C10 | C11 | H4 | 179.4° | 180.0° |
| O59 | S55 | C46 | C45 | 57.0° | 65.5° |
| O59 | S55 | C46 | O57 | 129.6° | 131.0° |
| O59 | S55 | C46 | C58 | 113.1° | 114.5° |
| O59 | S55 | C46 | C54 | 177.2° | 54.5° |
| O59 | S55 | O57 | C58 | 118.7° | 124.9° |
| O59 | S55 | C58 | H28 | 180.0° | 174.5° |
| O59 | S55 | C58 | H29 | 60.0° | 65.5° |
| O59 | S55 | C58 | H30 | 60.0° | 54.6° |
| C08 | C07 | C13 | C12 | 176.1° | 179.8° |
| C08 | C07 | C13 | C04 | 94.8° | 75.9° |
| C08 | C07 | C12 | C11 | 0.3° | 0.5° |
| C08 | C07 | C12 | H5 | 179.7° | 179.7° |
| F63 | C60 | F61 | F62 | 116.4° | 120.0° |
| F63 | C60 | C18 | H6 | 58.7° | 60.0° |
| F63 | C60 | C18 | H7 | 59.9° | 180.0° |
| CL47 | C10 | C11 | C12 | 179.9° | 179.7° |
| CL47 | C10 | C11 | H4 | 0.1° | 0.0° |
| F61 | C60 | C18 | H6 | 179.6° | 180.0° |
| F61 | C60 | C18 | H7 | 61.7° | 60.0° |
| F62 | C60 | C18 | H6 | 59.3° | 60.0° |
| F62 | C60 | C18 | H7 | 178.0° | 60.0° |
| C10 | C11 | C12 | C07 | 0.8° | 0.5° |
| C10 | C11 | C12 | H4 | 180.0° | 179.7° |
| C10 | C11 | C12 | H5 | 179.3° | 179.7° |
| C45 | C46 | S55 | C54 | 120.2° | 120.0° |
| C46 | C45 | C44 | C02 | 42.7° | 178.5° |
| C45 | C46 | S55 | O57 | 173.3° | 65.5° |
| C45 | C46 | S55 | C58 | 56.1° | 180.0° |
| C45 | C46 | C54 | H22 | 60.3° | 60.0° |
| C45 | C46 | C54 | H23 | 179.7° | 180.0° |
| C45 | C46 | C54 | H24 | 59.8° | 60.0° |
| C45 | C46 | C56 | H25 | 180.0° | 60.0° |
| C45 | C46 | C56 | H26 | 60.0° | 180.0° |
| C45 | C46 | C56 | H27 | 60.0° | 60.1° |
| S55 | C46 | C45 | C44 | 16.6° | 106.2° |
| C46 | S55 | O57 | C58 | 117.1° | 110.1° |
| S55 | C46 | C54 | H22 | 57.7° | 180.0° |
| S55 | C46 | C54 | H23 | 62.3° | 60.0° |
| S55 | C46 | C54 | H24 | 177.7° | 60.0° |
| S55 | C46 | C56 | H25 | 65.9° | 59.9° |
| S55 | C46 | C56 | H26 | 54.2° | 60.0° |
| S55 | C46 | C56 | H27 | 174.2° | 180.0° |
| C46 | S55 | C58 | H28 | 65.6° | 60.0° |
| C46 | S55 | C58 | H29 | 54.4° | 180.0° |
| C46 | S55 | C58 | H30 | 174.4° | 59.9° |
| C54 | C46 | C45 | C44 | 139.8° | 13.8° |
| C54 | C46 | S55 | O57 | 53.2° | 174.5° |
| C54 | C46 | S55 | C58 | 64.1° | 60.0° |
| C46 | C54 | H22 | H23 | 120.0° | 120.0° |
| C46 | C54 | H22 | H24 | 120.0° | 120.0° |
| C46 | C54 | H23 | H24 | 120.0° | 120.0° |
| C54 | C46 | C56 | H25 | 59.8° | 179.9° |
| C54 | C46 | C56 | H26 | 179.8° | 60.0° |
| C54 | C46 | C56 | H27 | 60.2° | 60.0° |
| C13 | C07 | C12 | C11 | 176.7° | 179.7° |
| C07 | C13 | C04 | C03 | 178.6° | 179.8° |
| C07 | C13 | C04 | H3 | 1.4° | 0.2° |
| C13 | C07 | C12 | H5 | 3.3° | 0.0° |
| C12 | C07 | C13 | C04 | 89.1° | 104.4° |
| C07 | C12 | C11 | H5 | 180.0° | 179.8° |
| C07 | C12 | C11 | H4 | 179.2° | 179.7° |
| C45 | C44 | C02 | C03 | 158.2° | 104.7° |
| C13 | C04 | C03 | C02 | 0.4° | 0.0° |
| C13 | C04 | C03 | H3 | 180.0° | 180.0° |
| C13 | C04 | C03 | H2 | 179.7° | 180.0° |
| C44 | C02 | C03 | C04 | 179.6° | 180.0° |
| C44 | C02 | C03 | H2 | 0.4° | 0.1° |
| C02 | C03 | C04 | H2 | 180.0° | 180.0° |
| C02 | C03 | C04 | H3 | 179.6° | 180.0° |
| O57 | S55 | C58 | H28 | 54.0° | 54.6° |
| O57 | S55 | C58 | H29 | 174.1° | 65.4° |
| O57 | S55 | C58 | H30 | 66.0° | 174.5° |
| S55 | C58 | H28 | H29 | 120.0° | 120.0° |
| S55 | C58 | H28 | H30 | 120.0° | 120.0° |
| S55 | C58 | H29 | H30 | 120.0° | 120.1° |
| H1 | C01 | C19 | H8 | 69.3° | 177.6° |
| H1 | C01 | C19 | H9 | 172.3° | 62.4° |
| H1 | C01 | N43 | H32 | 165.2° | 145.0° |
| H2 | C03 | C04 | H3 | 0.3° | 0.0° |
| H4 | C11 | C12 | H5 | 0.8° | 0.0° |
| H15 | C36 | C37 | H16 | 1.1° | 0.8° |
| H15 | C36 | C39 | H17 | 3.1° | 3.2° |
| H15 | C36 | C39 | H18 | 142.8° | 141.7° |
| H16 | C37 | C39 | H17 | 4.2° | 4.0° |
| H16 | C37 | C39 | H18 | 143.9° | 141.0° |
| H19 | C49 | H20 | H21 | 120.0° | 120.0° |
| H22 | C54 | H23 | H24 | 120.0° | 120.0° |
| H25 | C56 | H26 | H27 | 120.0° | 120.0° |
| H28 | C58 | H29 | H30 | 120.0° | 119.9° |
