A1I7I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F13 | C11 | sing | 1.40Å | 1.37Å | |
| O03 | S02 | doub | 1.42Å | 1.47Å | |
| F14 | C11 | sing | 1.40Å | 1.37Å | |
| C11 | C09 | sing | 1.51Å | 1.54Å | |
| C11 | F12 | sing | 1.40Å | 1.37Å | |
| C10 | C09 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| S02 | C01 | sing | 1.81Å | 1.83Å | |
| S02 | C05 | sing | 1.76Å | 1.84Å | |
| S02 | O04 | doub | 1.42Å | 1.46Å | |
| C09 | C08 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | C06 | doub | 1.40Å | 1.41Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.40Å | Aromatic |
| O16 | C15 | doub | 1.22Å | 1.18Å | |
| C06 | C07 | sing | 1.40Å | 1.40Å | Aromatic |
| C06 | C15 | sing | 1.48Å | 1.55Å | |
| C15 | C17 | sing | 1.47Å | 1.55Å | |
| C17 | C21 | sing | 1.47Å | 1.41Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | N20 | doub | 1.30Å | 1.35Å | Aromatic |
| C18 | C22 | sing | 1.51Å | 1.53Å | |
| C18 | O19 | sing | 1.33Å | 1.33Å | Aromatic |
| C22 | C24 | sing | 1.53Å | 1.53Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| N20 | O19 | sing | 1.21Å | 1.36Å | Aromatic |
| C24 | C23 | sing | 1.53Å | 1.53Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.08Å | 1.08Å | |
| C08 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C23 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F13 | C11 | F14 | 108.7° | 109.5° |
| F13 | C11 | C09 | 109.5° | 109.5° |
| F13 | C11 | F12 | 109.6° | 109.5° |
| O03 | S02 | C01 | 110.6° | 110.6° |
| O03 | S02 | C05 | 110.6° | 104.3° |
| O03 | S02 | O04 | 100.9° | 121.0° |
| F14 | C11 | C09 | 108.9° | 109.5° |
| F14 | C11 | F12 | 109.5° | 109.5° |
| C09 | C11 | F12 | 110.6° | 109.5° |
| C11 | C09 | C10 | 120.2° | 119.9° |
| C11 | C09 | C08 | 120.4° | 119.9° |
| C09 | C10 | C05 | 120.9° | 120.1° |
| C10 | C09 | C08 | 119.4° | 120.3° |
| C09 | C10 | H6 | 119.5° | 119.9° |
| C10 | C05 | S02 | 117.4° | 120.0° |
| C10 | C05 | C06 | 119.8° | 119.9° |
| C05 | C10 | H6 | 119.6° | 119.9° |
| C01 | S02 | C05 | 110.1° | 104.4° |
| C01 | S02 | O04 | 110.9° | 110.5° |
| S02 | C01 | H1 | 109.5° | 109.5° |
| S02 | C01 | H2 | 109.5° | 109.4° |
| S02 | C01 | H3 | 109.5° | 109.5° |
| C05 | S02 | O04 | 113.4° | 104.3° |
| S02 | C05 | C06 | 122.8° | 120.1° |
| C09 | C08 | C07 | 119.9° | 120.2° |
| C09 | C08 | H5 | 120.1° | 119.9° |
| C05 | C06 | C07 | 118.9° | 119.7° |
| C05 | C06 | C15 | 123.1° | 120.2° |
| C08 | C07 | C06 | 121.0° | 119.9° |
| C08 | C07 | H4 | 119.5° | 120.0° |
| C07 | C08 | H5 | 120.0° | 120.0° |
| O16 | C15 | C06 | 115.7° | 120.0° |
| O16 | C15 | C17 | 115.9° | 120.0° |
| C07 | C06 | C15 | 117.8° | 120.1° |
| C06 | C07 | H4 | 119.5° | 120.1° |
| C06 | C15 | C17 | 128.3° | 120.0° |
| C15 | C17 | C21 | 123.2° | 128.6° |
| C15 | C17 | C18 | 130.5° | 128.6° |
| C21 | C17 | C18 | 106.3° | 102.8° |
| C17 | C21 | N20 | 108.2° | 105.3° |
| C17 | C21 | H7 | 125.9° | 127.3° |
| C17 | C18 | C22 | 127.7° | 126.9° |
| C17 | C18 | O19 | 107.5° | 106.3° |
| C21 | N20 | O19 | 106.7° | 112.4° |
| N20 | C21 | H7 | 125.9° | 127.3° |
| C22 | C18 | O19 | 124.8° | 126.9° |
| C18 | C22 | C24 | 137.4° | 117.5° |
| C18 | C22 | C23 | 118.6° | 117.5° |
| C18 | C22 | H8 | 109.8° | 115.5° |
| C18 | O19 | N20 | 111.2° | 113.2° |
| C24 | C22 | C23 | 59.9° | 60.0° |
| C22 | C24 | C23 | 60.3° | 60.0° |
| C24 | C22 | H8 | 109.8° | 117.5° |
| C22 | C24 | H11 | 120.0° | 117.5° |
| C22 | C24 | H12 | 119.9° | 117.5° |
| C22 | C23 | C24 | 59.9° | 60.0° |
| C23 | C22 | H8 | 109.8° | 117.5° |
| C22 | C23 | H9 | 120.0° | 117.5° |
| C22 | C23 | H10 | 120.0° | 117.5° |
| C24 | C23 | H9 | 120.0° | 117.5° |
| C24 | C23 | H10 | 120.0° | 117.4° |
| C23 | C24 | H11 | 119.9° | 117.6° |
| C23 | C24 | H12 | 120.0° | 117.5° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H9 | C23 | H10 | 109.4° | 115.6° |
| H11 | C24 | H12 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F13 | C11 | F14 | C09 | 119.3° | 120.0° |
| F13 | C11 | F14 | F12 | 119.7° | 120.0° |
| F13 | C11 | C09 | F12 | 120.9° | 120.0° |
| F13 | C11 | C09 | C10 | 9.8° | 60.0° |
| F13 | C11 | C09 | C08 | 169.4° | 120.0° |
| O03 | S02 | C05 | C10 | 80.6° | 1.4° |
| O03 | S02 | C01 | C05 | 122.5° | 111.7° |
| O03 | S02 | C01 | O04 | 111.1° | 136.7° |
| O03 | S02 | C05 | O04 | 112.6° | 127.8° |
| O03 | S02 | C05 | C06 | 100.1° | 178.9° |
| O03 | S02 | C01 | H1 | 180.0° | 51.6° |
| O03 | S02 | C01 | H2 | 60.0° | 171.7° |
| O03 | S02 | C01 | H3 | 60.0° | 68.4° |
| F14 | C11 | C09 | F12 | 120.3° | 120.0° |
| F14 | C11 | C09 | C10 | 128.5° | 60.0° |
| F14 | C11 | C09 | C08 | 50.6° | 120.0° |
| C11 | C09 | C10 | C08 | 179.2° | 180.0° |
| C11 | C09 | C10 | C05 | 179.8° | 180.0° |
| C11 | C09 | C08 | C07 | 179.6° | 180.0° |
| C11 | C09 | C08 | H5 | 0.4° | 0.0° |
| C11 | C09 | C10 | H6 | 0.2° | 0.0° |
| F12 | C11 | C09 | C10 | 111.2° | 180.0° |
| F12 | C11 | C09 | C08 | 69.7° | 0.0° |
| C09 | C10 | C05 | H6 | 180.0° | 180.0° |
| C09 | C10 | C05 | S02 | 179.8° | 179.7° |
| C09 | C10 | C05 | C06 | 0.5° | 0.0° |
| C10 | C09 | C08 | C07 | 0.4° | 0.1° |
| C10 | C09 | C08 | H5 | 179.6° | 180.0° |
| C10 | C05 | S02 | C01 | 41.9° | 114.7° |
| C10 | C05 | S02 | C06 | 179.3° | 179.7° |
| C10 | C05 | S02 | O04 | 166.8° | 129.2° |
| C05 | C10 | C09 | C08 | 0.7° | 0.0° |
| C10 | C05 | C06 | C07 | 1.8° | 0.1° |
| C10 | C05 | C06 | C15 | 177.9° | 179.9° |
| C01 | S02 | C05 | O04 | 124.9° | 116.1° |
| C01 | S02 | C05 | C06 | 137.4° | 65.0° |
| S02 | C01 | H1 | H2 | 120.0° | 120.0° |
| S02 | C01 | H1 | H3 | 120.0° | 120.0° |
| S02 | C01 | H2 | H3 | 120.0° | 120.0° |
| S02 | C05 | C06 | C07 | 178.9° | 179.8° |
| S02 | C05 | C06 | C15 | 2.8° | 0.4° |
| C05 | S02 | C01 | H1 | 57.5° | 60.0° |
| C05 | S02 | C01 | H2 | 62.5° | 60.0° |
| C05 | S02 | C01 | H3 | 177.5° | 179.9° |
| S02 | C05 | C10 | H6 | 0.2° | 0.3° |
| O04 | S02 | C05 | C06 | 12.5° | 51.1° |
| O04 | S02 | C01 | H1 | 68.9° | 171.6° |
| O04 | S02 | C01 | H2 | 171.1° | 51.6° |
| O04 | S02 | C01 | H3 | 51.1° | 68.3° |
| C09 | C08 | C07 | H5 | 180.0° | 180.0° |
| C09 | C08 | C07 | C06 | 0.9° | 0.1° |
| C09 | C08 | C07 | H4 | 179.1° | 180.0° |
| C08 | C09 | C10 | H6 | 179.3° | 180.0° |
| C05 | C06 | C07 | C08 | 2.0° | 0.1° |
| C05 | C06 | C15 | O16 | 94.4° | 102.6° |
| C05 | C06 | C07 | C15 | 176.3° | 179.9° |
| C05 | C06 | C15 | C17 | 86.2° | 77.3° |
| C05 | C06 | C07 | H4 | 178.0° | 180.0° |
| C06 | C05 | C10 | H6 | 179.5° | 180.0° |
| C08 | C07 | C06 | H4 | 180.0° | 179.9° |
| C08 | C07 | C06 | C15 | 178.3° | 180.0° |
| O16 | C15 | C06 | C07 | 81.8° | 77.5° |
| O16 | C15 | C06 | C17 | 179.4° | 179.9° |
| O16 | C15 | C17 | C21 | 7.8° | 174.2° |
| O16 | C15 | C17 | C18 | 171.1° | 5.5° |
| C07 | C06 | C15 | C17 | 97.6° | 102.5° |
| C06 | C07 | C08 | H5 | 179.1° | 180.0° |
| C06 | C15 | C17 | C21 | 172.7° | 5.9° |
| C06 | C15 | C17 | C18 | 8.3° | 174.4° |
| C15 | C06 | C07 | H4 | 1.7° | 0.1° |
| C15 | C17 | C21 | C18 | 179.2° | 179.8° |
| C15 | C17 | C21 | N20 | 179.5° | 180.0° |
| C15 | C17 | C18 | C22 | 1.0° | 0.1° |
| C15 | C17 | C18 | O19 | 179.5° | 180.0° |
| C15 | C17 | C21 | H7 | 0.5° | 0.0° |
| C17 | C21 | N20 | H7 | 180.0° | 180.0° |
| C21 | C17 | C18 | C22 | 179.9° | 179.7° |
| C21 | C17 | C18 | O19 | 0.4° | 0.2° |
| C17 | C21 | N20 | O19 | 0.1° | 0.1° |
| C18 | C17 | C21 | N20 | 0.3° | 0.2° |
| C17 | C18 | C22 | O19 | 179.4° | 179.9° |
| C17 | C18 | C22 | C24 | 104.6° | 120.0° |
| C17 | C18 | C22 | C23 | 179.9° | 171.3° |
| C17 | C18 | O19 | N20 | 0.4° | 0.2° |
| C18 | C17 | C21 | H7 | 179.7° | 179.7° |
| C17 | C18 | C22 | H8 | 52.9° | 25.6° |
| C21 | N20 | O19 | C18 | 0.2° | 0.0° |
| C18 | C22 | C24 | C23 | 100.7° | 107.5° |
| C18 | C22 | C24 | H8 | 157.4° | 145.0° |
| C18 | C22 | C23 | H8 | 127.2° | 145.0° |
| C22 | C18 | O19 | N20 | 179.9° | 179.7° |
| C18 | C22 | C23 | H9 | 119.8° | 145.1° |
| C18 | C22 | C23 | H10 | 21.3° | 0.0° |
| C18 | C22 | C24 | H11 | 8.9° | 0.0° |
| C18 | C22 | C24 | H12 | 149.8° | 145.0° |
| O19 | C18 | C22 | C24 | 76.0° | 60.1° |
| O19 | C18 | C22 | C23 | 0.7° | 8.6° |
| O19 | C18 | C22 | H8 | 126.5° | 154.3° |
| C24 | C22 | C23 | H8 | 102.0° | 107.5° |
| C22 | C24 | C23 | H11 | 109.6° | 107.5° |
| C22 | C24 | C23 | H12 | 109.5° | 107.5° |
| C24 | C22 | C23 | H9 | 109.5° | 107.5° |
| C24 | C22 | C23 | H10 | 109.4° | 107.4° |
| C22 | C24 | H11 | H12 | 144.6° | 145.6° |
| C22 | C23 | H9 | H10 | 144.8° | 145.8° |
| O19 | N20 | C21 | H7 | 180.0° | 179.8° |
| C24 | C23 | H9 | H10 | 144.8° | 145.6° |
| C23 | C24 | H11 | H12 | 144.6° | 145.7° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C07 | C08 | H5 | 0.9° | 0.0° |
| H8 | C22 | C23 | H9 | 7.4° | 0.1° |
| H8 | C22 | C23 | H10 | 148.5° | 145.0° |
| H8 | C22 | C24 | H11 | 148.6° | 145.0° |
| H8 | C22 | C24 | H12 | 7.7° | 0.0° |
| H9 | C23 | C24 | H11 | 141.0° | 145.0° |
| H9 | C23 | C24 | H12 | 0.1° | 0.1° |
| H10 | C23 | C24 | H11 | 0.1° | 0.0° |
| H10 | C23 | C24 | H12 | 141.0° | 145.0° |
