A1I7G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F26 | C25 | sing | 1.40Å | 1.38Å | |
| F27 | C25 | sing | 1.40Å | 1.37Å | |
| C25 | C24 | sing | 1.53Å | 1.55Å | |
| C25 | F28 | sing | 1.40Å | 1.38Å | |
| C24 | O23 | sing | 1.43Å | 1.43Å | |
| C01 | S02 | sing | 1.81Å | 1.81Å | |
| O23 | C22 | sing | 1.43Å | 1.40Å | |
| C22 | C06 | sing | 1.51Å | 1.53Å | |
| S02 | O03 | doub | 1.42Å | 1.51Å | |
| S02 | O04 | doub | 1.42Å | 1.42Å | |
| S02 | C05 | sing | 1.76Å | 1.78Å | |
| C06 | C05 | doub | 1.38Å | 1.37Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.34Å | Aromatic |
| C05 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| CL21 | C07 | sing | 1.74Å | 1.77Å | |
| C07 | C08 | doub | 1.40Å | 1.37Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.36Å | Aromatic |
| C08 | C09 | sing | 1.40Å | 1.39Å | Aromatic |
| C08 | C11 | sing | 1.47Å | 1.53Å | |
| O12 | C11 | doub | 1.21Å | 1.20Å | |
| C11 | C13 | sing | 1.51Å | 1.51Å | |
| O20 | C19 | doub | 1.21Å | 1.18Å | |
| C13 | C19 | sing | 1.52Å | 1.56Å | |
| C13 | C14 | sing | 1.52Å | 1.57Å | |
| C19 | C18 | sing | 1.51Å | 1.53Å | |
| O15 | C14 | doub | 1.21Å | 1.21Å | |
| C14 | C16 | sing | 1.51Å | 1.53Å | |
| C18 | C17 | sing | 1.53Å | 1.50Å | |
| C16 | C17 | sing | 1.53Å | 1.50Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C09 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F26 | C25 | F27 | 109.0° | 109.5° |
| F26 | C25 | C24 | 108.3° | 109.5° |
| F26 | C25 | F28 | 107.9° | 109.5° |
| F27 | C25 | C24 | 105.6° | 109.5° |
| F27 | C25 | F28 | 107.3° | 109.5° |
| C24 | C25 | F28 | 118.4° | 109.5° |
| C25 | C24 | O23 | 121.2° | 109.5° |
| C25 | C24 | H15 | 106.5° | 109.5° |
| C25 | C24 | H16 | 106.4° | 109.5° |
| C24 | O23 | C22 | 113.1° | 114.0° |
| O23 | C24 | H15 | 106.4° | 109.5° |
| O23 | C24 | H16 | 106.4° | 109.4° |
| C01 | S02 | O03 | 110.3° | 110.5° |
| C01 | S02 | O04 | 110.8° | 110.5° |
| C01 | S02 | C05 | 118.5° | 104.4° |
| S02 | C01 | H1 | 109.5° | 109.5° |
| S02 | C01 | H2 | 109.5° | 109.5° |
| S02 | C01 | H3 | 109.5° | 109.5° |
| O23 | C22 | C06 | 120.3° | 109.5° |
| O23 | C22 | H13 | 106.7° | 109.4° |
| O23 | C22 | H14 | 106.7° | 109.5° |
| C22 | C06 | C05 | 123.3° | 119.9° |
| C22 | C06 | C07 | 120.1° | 119.9° |
| C06 | C22 | H13 | 106.7° | 109.5° |
| C06 | C22 | H14 | 106.7° | 109.5° |
| O03 | S02 | O04 | 99.0° | 121.0° |
| O03 | S02 | C05 | 111.7° | 104.3° |
| O04 | S02 | C05 | 104.6° | 104.3° |
| S02 | C05 | C06 | 119.3° | 119.8° |
| S02 | C05 | C10 | 117.3° | 119.8° |
| C05 | C06 | C07 | 116.0° | 120.2° |
| C06 | C05 | C10 | 123.2° | 120.4° |
| C06 | C07 | CL21 | 118.2° | 120.1° |
| C06 | C07 | C08 | 122.4° | 119.8° |
| C05 | C10 | C09 | 119.8° | 120.2° |
| C05 | C10 | H5 | 120.1° | 119.9° |
| CL21 | C07 | C08 | 119.4° | 120.1° |
| C07 | C08 | C09 | 121.4° | 119.6° |
| C07 | C08 | C11 | 116.5° | 120.2° |
| C10 | C09 | C08 | 117.1° | 119.8° |
| C10 | C09 | H4 | 121.4° | 120.1° |
| C09 | C10 | H5 | 120.1° | 119.9° |
| C09 | C08 | C11 | 121.8° | 120.1° |
| C08 | C09 | H4 | 121.5° | 120.1° |
| C08 | C11 | O12 | 112.6° | 119.9° |
| C08 | C11 | C13 | 130.4° | 120.0° |
| O12 | C11 | C13 | 116.7° | 120.0° |
| C11 | C13 | C19 | 109.1° | 109.8° |
| C11 | C13 | C14 | 111.8° | 109.9° |
| C11 | C13 | H6 | 105.0° | 109.8° |
| O20 | C19 | C13 | 114.8° | 121.0° |
| O20 | C19 | C18 | 121.7° | 120.9° |
| C19 | C13 | C14 | 120.6° | 107.4° |
| C13 | C19 | C18 | 112.3° | 118.1° |
| C19 | C13 | H6 | 104.5° | 109.8° |
| C13 | C14 | O15 | 125.1° | 120.9° |
| C13 | C14 | C16 | 110.3° | 118.1° |
| C14 | C13 | H6 | 104.4° | 110.0° |
| C19 | C18 | C17 | 112.3° | 109.0° |
| C19 | C18 | H11 | 108.8° | 109.5° |
| C19 | C18 | H12 | 108.8° | 109.6° |
| O15 | C14 | C16 | 120.1° | 121.0° |
| C14 | C16 | C17 | 113.0° | 109.0° |
| C14 | C16 | H7 | 108.6° | 109.6° |
| C14 | C16 | H8 | 108.6° | 109.5° |
| C18 | C17 | C16 | 109.5° | 109.6° |
| C18 | C17 | H9 | 109.4° | 109.4° |
| C18 | C17 | H10 | 109.5° | 109.4° |
| C17 | C18 | H11 | 108.7° | 109.5° |
| C17 | C18 | H12 | 108.7° | 109.6° |
| C17 | C16 | H7 | 108.6° | 109.6° |
| C17 | C16 | H8 | 108.6° | 109.5° |
| C16 | C17 | H9 | 109.5° | 109.4° |
| C16 | C17 | H10 | 109.4° | 109.5° |
| H1 | C01 | H2 | 109.5° | 109.4° |
| H1 | C01 | H3 | 109.4° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H7 | C16 | H8 | 109.4° | 109.6° |
| H9 | C17 | H10 | 109.5° | 109.4° |
| H11 | C18 | H12 | 109.5° | 109.5° |
| H13 | C22 | H14 | 109.5° | 109.5° |
| H15 | C24 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F26 | C25 | F27 | C24 | 116.2° | 120.0° |
| F26 | C25 | F27 | F28 | 116.6° | 120.0° |
| F26 | C25 | C24 | F28 | 123.2° | 120.0° |
| F26 | C25 | C24 | O23 | 101.8° | 180.0° |
| F26 | C25 | C24 | H15 | 19.8° | 60.0° |
| F26 | C25 | C24 | H16 | 136.6° | 60.0° |
| F27 | C25 | C24 | F28 | 120.2° | 120.0° |
| F27 | C25 | C24 | O23 | 141.6° | 60.0° |
| F27 | C25 | C24 | H15 | 96.8° | 60.0° |
| F27 | C25 | C24 | H16 | 20.0° | 180.0° |
| C25 | C24 | O23 | H15 | 121.6° | 120.1° |
| C25 | C24 | O23 | H16 | 121.6° | 120.0° |
| C25 | C24 | O23 | C22 | 58.7° | 180.0° |
| C25 | C24 | H15 | H16 | 114.7° | 120.0° |
| F28 | C25 | C24 | O23 | 21.3° | 60.0° |
| F28 | C25 | C24 | H15 | 143.0° | 180.0° |
| F28 | C25 | C24 | H16 | 100.3° | 60.0° |
| C24 | O23 | C22 | C06 | 152.0° | 180.0° |
| C24 | O23 | C22 | H13 | 30.5° | 60.0° |
| C24 | O23 | C22 | H14 | 86.5° | 59.9° |
| O23 | C24 | H15 | H16 | 114.7° | 119.9° |
| C01 | S02 | O03 | O04 | 116.3° | 131.5° |
| C01 | S02 | O03 | C05 | 134.0° | 111.7° |
| C01 | S02 | O04 | C05 | 128.7° | 111.7° |
| C01 | S02 | C05 | C06 | 56.1° | 64.7° |
| C01 | S02 | C05 | C10 | 119.3° | 115.0° |
| S02 | C01 | H1 | H2 | 120.0° | 120.0° |
| S02 | C01 | H1 | H3 | 120.0° | 120.0° |
| S02 | C01 | H2 | H3 | 120.0° | 120.0° |
| O23 | C22 | C06 | H13 | 121.5° | 120.0° |
| O23 | C22 | C06 | H14 | 121.5° | 120.1° |
| O23 | C22 | C06 | C05 | 89.9° | 90.0° |
| O23 | C22 | C06 | C07 | 99.4° | 90.0° |
| O23 | C22 | H13 | H14 | 115.1° | 120.0° |
| C22 | O23 | C24 | H15 | 179.7° | 59.9° |
| C22 | O23 | C24 | H16 | 62.9° | 60.0° |
| C22 | C06 | C05 | S02 | 9.4° | 0.3° |
| C22 | C06 | C05 | C07 | 171.1° | 180.0° |
| C22 | C06 | C05 | C10 | 175.5° | 179.9° |
| C22 | C06 | C07 | CL21 | 8.0° | 0.1° |
| C22 | C06 | C07 | C08 | 174.8° | 180.0° |
| C06 | C22 | H13 | H14 | 115.1° | 120.0° |
| O03 | S02 | O04 | C05 | 115.4° | 116.8° |
| O03 | S02 | C05 | C06 | 73.8° | 179.2° |
| O03 | S02 | C05 | C10 | 110.8° | 1.0° |
| O03 | S02 | C01 | H1 | 180.0° | 51.7° |
| O03 | S02 | C01 | H2 | 60.0° | 171.6° |
| O03 | S02 | C01 | H3 | 60.0° | 68.4° |
| O04 | S02 | C05 | C06 | 179.9° | 51.3° |
| O04 | S02 | C05 | C10 | 4.7° | 128.9° |
| O04 | S02 | C01 | H1 | 71.4° | 171.6° |
| O04 | S02 | C01 | H2 | 168.6° | 51.7° |
| O04 | S02 | C01 | H3 | 48.6° | 68.4° |
| S02 | C05 | C06 | C10 | 175.2° | 179.8° |
| S02 | C05 | C06 | C07 | 179.5° | 179.7° |
| S02 | C05 | C10 | C09 | 178.5° | 179.7° |
| C05 | S02 | C01 | H1 | 49.5° | 60.0° |
| C05 | S02 | C01 | H2 | 70.6° | 60.0° |
| C05 | S02 | C01 | H3 | 169.5° | 180.0° |
| S02 | C05 | C10 | H5 | 1.5° | 0.2° |
| C05 | C06 | C07 | CL21 | 179.4° | 180.0° |
| C05 | C06 | C07 | C08 | 3.4° | 0.1° |
| C06 | C05 | C10 | C09 | 3.3° | 0.1° |
| C06 | C05 | C10 | H5 | 176.7° | 180.0° |
| C05 | C06 | C22 | H13 | 31.6° | 150.0° |
| C05 | C06 | C22 | H14 | 148.6° | 30.0° |
| C07 | C06 | C05 | C10 | 4.4° | 0.1° |
| C06 | C07 | CL21 | C08 | 177.3° | 179.9° |
| C06 | C07 | C08 | C09 | 1.4° | 0.1° |
| C06 | C07 | C08 | C11 | 172.4° | 180.0° |
| C07 | C06 | C22 | H13 | 139.2° | 30.0° |
| C07 | C06 | C22 | H14 | 22.1° | 150.0° |
| C05 | C10 | C09 | H5 | 180.0° | 179.9° |
| C05 | C10 | C09 | C08 | 1.0° | 0.1° |
| C05 | C10 | C09 | H4 | 179.0° | 180.0° |
| CL21 | C07 | C08 | C09 | 178.6° | 179.9° |
| CL21 | C07 | C08 | C11 | 4.8° | 0.1° |
| C07 | C08 | C09 | C10 | 0.1° | 0.0° |
| C07 | C08 | C09 | C11 | 173.5° | 180.0° |
| C07 | C08 | C11 | O12 | 89.2° | 0.0° |
| C07 | C08 | C11 | C13 | 83.9° | 180.0° |
| C07 | C08 | C09 | H4 | 179.9° | 180.0° |
| C10 | C09 | C08 | H4 | 180.0° | 180.0° |
| C10 | C09 | C08 | C11 | 173.3° | 180.0° |
| C09 | C08 | C11 | O12 | 84.6° | 180.0° |
| C09 | C08 | C11 | C13 | 102.3° | 0.0° |
| C08 | C09 | C10 | H5 | 179.0° | 180.0° |
| C08 | C11 | O12 | C13 | 174.1° | 180.0° |
| C08 | C11 | C13 | C19 | 16.7° | 150.0° |
| C08 | C11 | C13 | C14 | 152.5° | 92.0° |
| C11 | C08 | C09 | H4 | 6.7° | 0.0° |
| C08 | C11 | C13 | H6 | 94.8° | 29.1° |
| O12 | C11 | C13 | C19 | 170.4° | 30.0° |
| O12 | C11 | C13 | C14 | 34.6° | 88.0° |
| O12 | C11 | C13 | H6 | 78.0° | 150.9° |
| C11 | C13 | C19 | O20 | 55.3° | 14.1° |
| C11 | C13 | C19 | C14 | 131.3° | 119.5° |
| C11 | C13 | C19 | H6 | 111.9° | 120.9° |
| C11 | C13 | C14 | H6 | 113.0° | 121.0° |
| C11 | C13 | C19 | C18 | 160.0° | 165.9° |
| C11 | C13 | C14 | O15 | 43.7° | 14.1° |
| C11 | C13 | C14 | C16 | 160.2° | 165.9° |
| O20 | C19 | C13 | C18 | 144.7° | 180.0° |
| O20 | C19 | C13 | C14 | 173.4° | 133.5° |
| O20 | C19 | C18 | C17 | 174.2° | 125.2° |
| O20 | C19 | C13 | H6 | 56.6° | 106.8° |
| O20 | C19 | C18 | H11 | 53.8° | 114.9° |
| O20 | C19 | C18 | H12 | 65.4° | 5.3° |
| C19 | C13 | C14 | H6 | 116.9° | 119.5° |
| C19 | C13 | C14 | O15 | 173.8° | 133.6° |
| C19 | C13 | C14 | C16 | 30.1° | 46.5° |
| C13 | C19 | C18 | C17 | 43.9° | 54.8° |
| C13 | C19 | C18 | H11 | 164.3° | 65.1° |
| C13 | C19 | C18 | H12 | 76.6° | 174.7° |
| C14 | C13 | C19 | C18 | 28.7° | 46.5° |
| C13 | C14 | O15 | C16 | 154.0° | 179.9° |
| C13 | C14 | C16 | C17 | 47.5° | 54.8° |
| C13 | C14 | C16 | H7 | 73.0° | 65.1° |
| C13 | C14 | C16 | H8 | 168.0° | 174.6° |
| C19 | C18 | C17 | H11 | 120.4° | 119.8° |
| C19 | C18 | C17 | H12 | 120.5° | 120.0° |
| C19 | C18 | C17 | C16 | 63.2° | 58.3° |
| C18 | C19 | C13 | H6 | 88.1° | 73.2° |
| C19 | C18 | C17 | H9 | 56.8° | 178.3° |
| C19 | C18 | C17 | H10 | 176.8° | 61.8° |
| C19 | C18 | H11 | H12 | 118.7° | 120.3° |
| O15 | C14 | C16 | C17 | 155.0° | 125.3° |
| O15 | C14 | C13 | H6 | 69.3° | 106.9° |
| O15 | C14 | C16 | H7 | 84.4° | 114.8° |
| O15 | C14 | C16 | H8 | 34.5° | 5.4° |
| C14 | C16 | C17 | C18 | 66.0° | 58.3° |
| C14 | C16 | C17 | H7 | 120.5° | 119.9° |
| C14 | C16 | C17 | H8 | 120.5° | 119.8° |
| C16 | C14 | C13 | H6 | 86.8° | 73.0° |
| C14 | C16 | H7 | H8 | 118.4° | 120.2° |
| C14 | C16 | C17 | H9 | 54.0° | 178.4° |
| C14 | C16 | C17 | H10 | 174.0° | 61.7° |
| C18 | C17 | C16 | H9 | 120.0° | 120.0° |
| C18 | C17 | C16 | H10 | 120.0° | 120.1° |
| C18 | C17 | C16 | H7 | 54.6° | 61.6° |
| C18 | C17 | C16 | H8 | 173.5° | 178.1° |
| C18 | C17 | H9 | H10 | 120.0° | 119.9° |
| C17 | C18 | H11 | H12 | 118.7° | 120.2° |
| C17 | C16 | H7 | H8 | 118.4° | 120.2° |
| C16 | C17 | H9 | H10 | 120.0° | 119.9° |
| C16 | C17 | C18 | H11 | 176.4° | 61.5° |
| C16 | C17 | C18 | H12 | 57.3° | 178.3° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C09 | C10 | H5 | 1.0° | 0.0° |
| H7 | C16 | C17 | H9 | 174.6° | 58.5° |
| H7 | C16 | C17 | H10 | 65.4° | 178.4° |
| H8 | C16 | C17 | H9 | 66.5° | 61.8° |
| H8 | C16 | C17 | H10 | 53.5° | 58.1° |
| H9 | C17 | C18 | H11 | 63.6° | 58.5° |
| H9 | C17 | C18 | H12 | 177.3° | 61.7° |
| H10 | C17 | C18 | H11 | 56.4° | 178.4° |
| H10 | C17 | C18 | H12 | 62.7° | 58.2° |
