JJV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C28 | S26 | sing | 1.81Å | 1.53Å | |
| S26 | O27 | doub | 1.42Å | 1.45Å | |
| S26 | O29 | doub | 1.42Å | 1.61Å | |
| S26 | C4 | sing | 1.76Å | 1.82Å | |
| C4 | C2 | sing | 1.38Å | 1.44Å | Aromatic |
| C4 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.38Å | Aromatic |
| C1 | C31 | sing | 1.43Å | 1.46Å | |
| C1 | C3 | sing | 1.40Å | 1.36Å | Aromatic |
| C31 | N30 | trip | 1.14Å | 1.12Å | |
| C3 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C22 | sing | 1.51Å | 1.59Å | |
| C22 | C9 | sing | 1.52Å | 1.50Å | |
| C22 | N7 | sing | 1.47Å | 1.49Å | |
| C9 | C11 | doub | 1.35Å | 1.37Å | |
| C9 | C24 | sing | 1.43Å | 1.42Å | |
| C11 | C25 | sing | 1.51Å | 1.51Å | |
| C11 | N10 | sing | 1.37Å | 1.38Å | |
| C24 | N32 | trip | 1.14Å | 1.13Å | |
| N7 | C8 | sing | 1.35Å | 1.37Å | |
| C8 | O23 | doub | 1.22Å | 1.23Å | |
| C8 | N10 | sing | 1.34Å | 1.37Å | |
| N10 | C12 | sing | 1.40Å | 1.40Å | |
| C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | C14 | doub | 1.39Å | 1.36Å | Aromatic |
| C13 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| C15 | C18 | sing | 1.51Å | 1.54Å | |
| C18 | F20 | sing | 1.40Å | 1.37Å | |
| C18 | F21 | sing | 1.40Å | 1.30Å | |
| C18 | F19 | sing | 1.40Å | 1.35Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H283 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| N7 | H7 | sing | 0.97Å | 1.00Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C28 | S26 | O27 | 127.9° | 110.5° |
| C28 | S26 | O29 | 107.2° | 110.5° |
| C28 | S26 | C4 | 113.7° | 104.5° |
| S26 | C28 | H281 | 109.5° | 109.5° |
| S26 | C28 | H282 | 109.5° | 109.5° |
| S26 | C28 | H283 | 109.5° | 109.5° |
| O27 | S26 | O29 | 97.2° | 121.0° |
| O27 | S26 | C4 | 103.9° | 104.3° |
| O29 | S26 | C4 | 103.4° | 104.3° |
| S26 | C4 | C2 | 119.3° | 120.0° |
| S26 | C4 | C6 | 119.5° | 119.9° |
| C2 | C4 | C6 | 121.1° | 120.1° |
| C4 | C2 | C1 | 119.1° | 119.9° |
| C4 | C2 | H2 | 120.4° | 120.0° |
| C4 | C6 | C5 | 116.7° | 120.3° |
| C4 | C6 | C22 | 125.3° | 119.8° |
| C2 | C1 | C31 | 120.1° | 120.2° |
| C2 | C1 | C3 | 119.4° | 119.7° |
| C1 | C2 | H2 | 120.4° | 120.1° |
| C31 | C1 | C3 | 120.6° | 120.1° |
| C1 | C31 | N30 | 179.5° | 180.0° |
| C1 | C3 | C5 | 122.5° | 119.9° |
| C1 | C3 | H3 | 118.7° | 120.1° |
| C3 | C5 | C6 | 121.0° | 120.2° |
| C5 | C3 | H3 | 118.7° | 120.1° |
| C3 | C5 | H5 | 119.5° | 119.9° |
| C5 | C6 | C22 | 118.0° | 119.8° |
| C6 | C5 | H5 | 119.5° | 119.9° |
| C6 | C22 | C9 | 116.8° | 107.9° |
| C6 | C22 | N7 | 99.9° | 107.9° |
| C6 | C22 | H22 | 108.6° | 107.8° |
| C9 | C22 | N7 | 111.6° | 117.0° |
| C22 | C9 | C11 | 121.6° | 117.7° |
| C22 | C9 | C24 | 114.5° | 121.1° |
| C9 | C22 | H22 | 109.7° | 107.9° |
| C22 | N7 | C8 | 122.1° | 118.4° |
| N7 | C22 | H22 | 109.8° | 107.9° |
| C22 | N7 | H7 | 119.0° | 120.7° |
| C11 | C9 | C24 | 123.6° | 121.1° |
| C9 | C11 | C25 | 120.1° | 119.4° |
| C9 | C11 | N10 | 121.1° | 121.1° |
| C9 | C24 | N32 | 179.4° | 180.0° |
| C25 | C11 | N10 | 118.4° | 119.5° |
| C11 | C25 | H251 | 109.5° | 109.5° |
| C11 | C25 | H252 | 109.5° | 109.5° |
| C11 | C25 | H253 | 109.5° | 109.4° |
| C11 | N10 | C8 | 121.0° | 123.5° |
| C11 | N10 | C12 | 122.7° | 118.3° |
| N7 | C8 | O23 | 120.8° | 118.9° |
| N7 | C8 | N10 | 120.7° | 122.2° |
| C8 | N7 | H7 | 119.0° | 120.8° |
| O23 | C8 | N10 | 118.5° | 119.0° |
| C8 | N10 | C12 | 116.3° | 118.2° |
| N10 | C12 | C13 | 116.3° | 120.1° |
| N10 | C12 | C14 | 125.5° | 120.1° |
| C13 | C12 | C14 | 118.2° | 119.9° |
| C12 | C13 | C15 | 124.6° | 120.0° |
| C12 | C13 | H13 | 117.7° | 120.0° |
| C12 | C14 | C16 | 119.9° | 119.9° |
| C12 | C14 | H14 | 120.0° | 120.0° |
| C13 | C15 | C17 | 116.6° | 120.0° |
| C13 | C15 | C18 | 122.4° | 120.0° |
| C15 | C13 | H13 | 117.7° | 120.0° |
| C14 | C16 | C17 | 121.4° | 120.1° |
| C16 | C14 | H14 | 120.1° | 120.0° |
| C14 | C16 | H16 | 119.3° | 119.9° |
| C16 | C17 | C15 | 119.0° | 120.2° |
| C17 | C16 | H16 | 119.3° | 120.0° |
| C16 | C17 | H17 | 120.5° | 120.0° |
| C17 | C15 | C18 | 120.8° | 120.0° |
| C15 | C17 | H17 | 120.5° | 119.9° |
| C15 | C18 | F20 | 112.9° | 109.4° |
| C15 | C18 | F21 | 107.7° | 109.5° |
| C15 | C18 | F19 | 115.3° | 109.5° |
| F20 | C18 | F21 | 104.5° | 109.5° |
| F20 | C18 | F19 | 108.4° | 109.5° |
| F21 | C18 | F19 | 107.3° | 109.5° |
| H281 | C28 | H282 | 109.5° | 109.5° |
| H281 | C28 | H283 | 109.5° | 109.5° |
| H282 | C28 | H283 | 109.5° | 109.4° |
| H251 | C25 | H252 | 109.5° | 109.5° |
| H251 | C25 | H253 | 109.4° | 109.5° |
| H252 | C25 | H253 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C28 | S26 | O27 | O29 | 118.4° | 131.5° |
| C28 | S26 | O27 | C4 | 135.8° | 111.8° |
| C28 | S26 | O29 | C4 | 120.4° | 111.8° |
| C28 | S26 | C4 | C2 | 143.1° | 113.5° |
| C28 | S26 | C4 | C6 | 32.8° | 66.8° |
| S26 | C28 | H281 | H282 | 120.0° | 120.0° |
| S26 | C28 | H281 | H283 | 120.0° | 120.0° |
| S26 | C28 | H282 | H283 | 120.0° | 120.0° |
| O27 | S26 | O29 | C4 | 106.2° | 116.8° |
| O27 | S26 | C4 | C2 | 0.0° | 2.6° |
| O27 | S26 | C4 | C6 | 176.0° | 177.1° |
| O27 | S26 | C28 | H281 | 180.0° | 54.5° |
| O27 | S26 | C28 | H282 | 60.0° | 174.5° |
| O27 | S26 | C28 | H283 | 60.0° | 65.5° |
| O29 | S26 | C4 | C2 | 101.0° | 130.4° |
| O29 | S26 | C4 | C6 | 83.0° | 49.3° |
| O29 | S26 | C28 | H281 | 66.0° | 168.8° |
| O29 | S26 | C28 | H282 | 54.0° | 48.8° |
| O29 | S26 | C28 | H283 | 174.0° | 71.2° |
| S26 | C4 | C2 | C6 | 175.9° | 179.7° |
| S26 | C4 | C2 | C1 | 179.9° | 180.0° |
| S26 | C4 | C6 | C5 | 179.2° | 179.8° |
| S26 | C4 | C6 | C22 | 0.0° | 0.0° |
| C4 | S26 | C28 | H281 | 47.6° | 57.2° |
| C4 | S26 | C28 | H282 | 167.6° | 62.8° |
| C4 | S26 | C28 | H283 | 72.4° | 177.2° |
| S26 | C4 | C2 | H2 | 0.1° | 0.1° |
| C4 | C2 | C1 | H2 | 180.0° | 179.9° |
| C4 | C2 | C1 | C31 | 179.9° | 180.0° |
| C4 | C2 | C1 | C3 | 0.5° | 0.0° |
| C2 | C4 | C6 | C5 | 4.9° | 0.5° |
| C2 | C4 | C6 | C22 | 175.9° | 179.7° |
| C6 | C4 | C2 | C1 | 4.2° | 0.3° |
| C4 | C6 | C5 | C3 | 2.1° | 0.5° |
| C4 | C6 | C5 | C22 | 179.2° | 179.8° |
| C4 | C6 | C22 | C9 | 128.8° | 104.9° |
| C4 | C6 | C22 | N7 | 110.8° | 127.8° |
| C6 | C4 | C2 | H2 | 175.7° | 179.8° |
| C4 | C6 | C5 | H5 | 177.9° | 179.7° |
| C4 | C6 | C22 | H22 | 4.1° | 11.5° |
| C2 | C1 | C31 | C3 | 179.4° | 180.0° |
| C2 | C1 | C31 | N30 | 174.0° | 68.5° |
| C2 | C1 | C3 | C5 | 2.4° | 0.0° |
| C2 | C1 | C3 | H3 | 177.6° | 180.0° |
| C31 | C1 | C3 | C5 | 177.0° | 180.0° |
| C31 | C1 | C2 | H2 | 0.1° | 0.1° |
| C31 | C1 | C3 | H3 | 3.0° | 0.0° |
| C3 | C1 | C31 | N30 | 5.4° | 111.5° |
| C1 | C3 | C5 | H3 | 180.0° | 180.0° |
| C1 | C3 | C5 | C6 | 1.6° | 0.2° |
| C3 | C1 | C2 | H2 | 179.5° | 179.9° |
| C1 | C3 | C5 | H5 | 178.4° | 180.0° |
| C3 | C5 | C6 | H5 | 180.0° | 179.8° |
| C3 | C5 | C6 | C22 | 178.7° | 179.7° |
| C5 | C6 | C22 | C9 | 50.3° | 75.3° |
| C5 | C6 | C22 | N7 | 70.1° | 52.0° |
| C6 | C5 | C3 | H3 | 178.4° | 179.7° |
| C5 | C6 | C22 | H22 | 175.0° | 168.3° |
| C6 | C22 | C9 | N7 | 114.0° | 121.9° |
| C6 | C22 | C9 | H22 | 124.1° | 116.2° |
| C6 | C22 | N7 | H22 | 114.0° | 116.2° |
| C6 | C22 | C9 | C11 | 102.4° | 121.9° |
| C6 | C22 | C9 | C24 | 71.2° | 58.1° |
| C6 | C22 | N7 | C8 | 109.7° | 121.9° |
| C22 | C6 | C5 | H5 | 1.3° | 0.1° |
| C6 | C22 | N7 | H7 | 70.3° | 58.1° |
| C9 | C22 | N7 | H22 | 121.9° | 121.9° |
| C22 | C9 | C11 | C24 | 173.0° | 180.0° |
| C22 | C9 | C11 | C25 | 172.1° | 180.0° |
| C22 | C9 | C11 | N10 | 0.5° | 0.0° |
| C22 | C9 | C24 | N32 | 167.7° | 119.3° |
| C9 | C22 | N7 | C8 | 14.4° | 0.0° |
| C9 | C22 | N7 | H7 | 165.6° | 180.0° |
| N7 | C22 | C9 | C11 | 11.5° | 0.0° |
| N7 | C22 | C9 | C24 | 174.9° | 180.0° |
| C22 | N7 | C8 | H7 | 180.0° | 180.0° |
| C22 | N7 | C8 | O23 | 173.9° | 180.0° |
| C22 | N7 | C8 | N10 | 6.2° | 0.0° |
| C9 | C11 | C25 | N10 | 172.7° | 180.0° |
| C11 | C9 | C24 | N32 | 18.8° | 60.7° |
| C9 | C11 | N10 | C8 | 9.5° | 0.0° |
| C9 | C11 | N10 | C12 | 172.3° | 180.0° |
| C11 | C9 | C22 | H22 | 133.5° | 121.8° |
| C9 | C11 | C25 | H251 | 180.0° | 1.7° |
| C9 | C11 | C25 | H252 | 60.0° | 118.3° |
| C9 | C11 | C25 | H253 | 60.0° | 121.7° |
| C24 | C9 | C11 | C25 | 1.0° | 0.0° |
| C24 | C9 | C11 | N10 | 173.5° | 180.0° |
| C24 | C9 | C22 | H22 | 52.9° | 58.2° |
| C25 | C11 | N10 | C8 | 177.9° | 180.0° |
| C25 | C11 | N10 | C12 | 0.3° | 0.0° |
| C11 | C25 | H251 | H252 | 120.0° | 120.0° |
| C11 | C25 | H251 | H253 | 120.0° | 120.0° |
| C11 | C25 | H252 | H253 | 120.0° | 119.9° |
| C11 | N10 | C8 | N7 | 6.6° | 0.0° |
| C11 | N10 | C8 | O23 | 173.3° | 180.0° |
| C11 | N10 | C8 | C12 | 178.4° | 180.0° |
| C11 | N10 | C12 | C13 | 85.0° | 109.9° |
| C11 | N10 | C12 | C14 | 97.2° | 70.3° |
| N10 | C11 | C25 | H251 | 7.3° | 178.3° |
| N10 | C11 | C25 | H252 | 112.7° | 61.7° |
| N10 | C11 | C25 | H253 | 127.3° | 58.3° |
| N7 | C8 | O23 | N10 | 179.9° | 180.0° |
| N7 | C8 | N10 | C12 | 175.1° | 180.0° |
| C8 | N7 | C22 | H22 | 136.3° | 121.9° |
| O23 | C8 | N10 | C12 | 5.0° | 0.0° |
| O23 | C8 | N7 | H7 | 6.1° | 0.0° |
| C8 | N10 | C12 | C13 | 96.6° | 70.1° |
| C8 | N10 | C12 | C14 | 81.1° | 109.7° |
| N10 | C8 | N7 | H7 | 173.8° | 180.0° |
| N10 | C12 | C13 | C14 | 177.9° | 179.8° |
| N10 | C12 | C13 | C15 | 176.2° | 180.0° |
| N10 | C12 | C14 | C16 | 176.7° | 180.0° |
| N10 | C12 | C13 | H13 | 3.8° | 0.0° |
| N10 | C12 | C14 | H14 | 3.3° | 0.0° |
| C12 | C13 | C15 | H13 | 180.0° | 180.0° |
| C13 | C12 | C14 | C16 | 1.0° | 0.2° |
| C12 | C13 | C15 | C17 | 4.8° | 0.0° |
| C12 | C13 | C15 | C18 | 179.6° | 180.0° |
| C13 | C12 | C14 | H14 | 179.0° | 179.8° |
| C14 | C12 | C13 | C15 | 1.7° | 0.2° |
| C12 | C14 | C16 | H14 | 180.0° | 180.0° |
| C12 | C14 | C16 | C17 | 3.7° | 0.0° |
| C14 | C12 | C13 | H13 | 178.2° | 179.8° |
| C12 | C14 | C16 | H16 | 176.3° | 180.0° |
| C13 | C15 | C17 | C16 | 7.1° | 0.3° |
| C13 | C15 | C17 | C18 | 175.7° | 179.9° |
| C13 | C15 | C18 | F20 | 146.5° | 90.1° |
| C13 | C15 | C18 | F21 | 98.6° | 150.0° |
| C13 | C15 | C18 | F19 | 21.1° | 29.9° |
| C13 | C15 | C17 | H17 | 172.9° | 180.0° |
| C14 | C16 | C17 | H16 | 180.0° | 180.0° |
| C14 | C16 | C17 | C15 | 6.8° | 0.2° |
| C14 | C16 | C17 | H17 | 173.2° | 179.9° |
| C16 | C17 | C15 | H17 | 180.0° | 179.7° |
| C16 | C17 | C15 | C18 | 177.1° | 179.8° |
| C17 | C16 | C14 | H14 | 176.3° | 180.0° |
| C17 | C15 | C18 | F20 | 29.0° | 90.0° |
| C17 | C15 | C18 | F21 | 85.9° | 30.0° |
| C17 | C15 | C18 | F19 | 154.4° | 150.0° |
| C17 | C15 | C13 | H13 | 175.2° | 180.0° |
| C15 | C17 | C16 | H16 | 173.2° | 179.7° |
| C15 | C18 | F20 | F21 | 116.8° | 120.0° |
| C15 | C18 | F20 | F19 | 129.0° | 120.0° |
| C15 | C18 | F21 | F19 | 124.7° | 120.0° |
| C18 | C15 | C13 | H13 | 0.5° | 0.1° |
| C18 | C15 | C17 | H17 | 2.8° | 0.1° |
| F20 | C18 | F21 | F19 | 115.0° | 120.0° |
| H281 | C28 | H282 | H283 | 120.0° | 120.0° |
| H3 | C3 | C5 | H5 | 1.6° | 0.0° |
| H22 | C22 | N7 | H7 | 43.7° | 58.1° |
| H251 | C25 | H252 | H253 | 120.0° | 120.0° |
| H14 | C14 | C16 | H16 | 3.7° | 0.0° |
| H16 | C16 | C17 | H17 | 6.8° | 0.0° |
