444
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | S12 | doub | 1.42Å | 1.42Å | |
| S12 | O14 | doub | 1.42Å | 1.44Å | |
| S12 | C01 | sing | 1.76Å | 1.78Å | |
| S12 | N15 | sing | 1.66Å | 1.80Å | |
| C01 | C02 | doub | 1.38Å | 1.44Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.41Å | Aromatic |
| C02 | H02 | sing | 1.08Å | 1.10Å | |
| C03 | C04 | doub | 1.38Å | 1.41Å | Aromatic |
| C03 | H03 | sing | 1.08Å | 1.10Å | |
| C04 | C05 | sing | 1.38Å | 1.43Å | Aromatic |
| C04 | H04 | sing | 1.08Å | 1.10Å | |
| C05 | C06 | doub | 1.38Å | 1.42Å | Aromatic |
| C05 | H05 | sing | 1.08Å | 1.10Å | |
| C06 | H06 | sing | 1.08Å | 1.10Å | |
| N15 | C16 | sing | 1.46Å | 1.53Å | |
| N15 | C23 | sing | 1.40Å | 1.50Å | |
| C16 | C19 | sing | 1.53Å | 1.49Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C19 | F22 | sing | 1.40Å | 1.34Å | |
| C19 | F21 | sing | 1.40Å | 1.34Å | |
| C19 | F20 | sing | 1.40Å | 1.32Å | |
| C23 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| C23 | C28 | sing | 1.39Å | 1.44Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C25 | C26 | doub | 1.38Å | 1.43Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.10Å | |
| C28 | C27 | doub | 1.38Å | 1.41Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.10Å | |
| C27 | C26 | sing | 1.38Å | 1.43Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.10Å | |
| C26 | C33 | sing | 1.51Å | 1.56Å | |
| C33 | C34 | sing | 1.53Å | 1.53Å | |
| C33 | O42 | sing | 1.43Å | 1.46Å | |
| C33 | C38 | sing | 1.53Å | 1.57Å | |
| C34 | F36 | sing | 1.40Å | 1.36Å | |
| C34 | F37 | sing | 1.40Å | 1.34Å | |
| C34 | F35 | sing | 1.40Å | 1.34Å | |
| O42 | H42 | sing | 0.97Å | 0.95Å | |
| C38 | F39 | sing | 1.40Å | 1.36Å | |
| C38 | F40 | sing | 1.40Å | 1.36Å | |
| C38 | F41 | sing | 1.40Å | 1.35Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | S12 | O14 | 108.9° | 125.4° |
| O13 | S12 | C01 | 102.1° | 105.7° |
| O13 | S12 | N15 | 117.5° | 105.8° |
| O14 | S12 | C01 | 108.0° | 105.7° |
| O14 | S12 | N15 | 113.8° | 105.8° |
| C01 | S12 | N15 | 105.3° | 107.4° |
| S12 | C01 | C02 | 120.6° | 120.0° |
| S12 | C01 | C06 | 118.3° | 120.0° |
| S12 | N15 | C16 | 113.5° | 120.0° |
| S12 | N15 | C23 | 119.1° | 120.0° |
| C02 | C01 | C06 | 121.0° | 120.0° |
| C01 | C02 | C03 | 120.6° | 120.0° |
| C01 | C02 | H02 | 120.6° | 120.0° |
| C01 | C06 | C05 | 117.7° | 119.9° |
| C01 | C06 | H06 | 120.6° | 120.0° |
| C03 | C02 | H02 | 118.8° | 120.0° |
| C02 | C03 | C04 | 118.9° | 120.0° |
| C02 | C03 | H03 | 120.8° | 120.0° |
| C04 | C03 | H03 | 120.3° | 120.1° |
| C03 | C04 | C05 | 120.0° | 120.0° |
| C03 | C04 | H04 | 119.2° | 119.9° |
| C05 | C04 | H04 | 120.8° | 120.1° |
| C04 | C05 | C06 | 121.8° | 120.0° |
| C04 | C05 | H05 | 119.5° | 120.0° |
| C06 | C05 | H05 | 118.7° | 119.9° |
| C05 | C06 | H06 | 121.7° | 120.0° |
| C16 | N15 | C23 | 111.0° | 120.0° |
| N15 | C16 | C19 | 110.6° | 109.5° |
| N15 | C16 | H161 | 111.8° | 109.5° |
| N15 | C16 | H162 | 111.8° | 109.4° |
| N15 | C23 | C24 | 119.2° | 120.1° |
| N15 | C23 | C28 | 124.8° | 120.0° |
| C19 | C16 | H161 | 111.8° | 109.5° |
| C19 | C16 | H162 | 111.8° | 109.5° |
| C16 | C19 | F22 | 107.0° | 109.5° |
| C16 | C19 | F21 | 114.6° | 109.4° |
| C16 | C19 | F20 | 111.6° | 109.5° |
| H161 | C16 | H162 | 98.6° | 109.5° |
| F22 | C19 | F21 | 109.8° | 109.5° |
| F22 | C19 | F20 | 110.0° | 109.4° |
| F21 | C19 | F20 | 103.9° | 109.5° |
| C24 | C23 | C28 | 116.0° | 119.9° |
| C23 | C24 | C25 | 122.3° | 119.9° |
| C23 | C24 | H24 | 118.4° | 120.1° |
| C23 | C28 | C27 | 122.0° | 119.9° |
| C23 | C28 | H28 | 119.8° | 120.1° |
| C25 | C24 | H24 | 119.2° | 119.9° |
| C24 | C25 | C26 | 122.4° | 120.0° |
| C24 | C25 | H25 | 118.1° | 120.0° |
| C26 | C25 | H25 | 119.4° | 120.0° |
| C25 | C26 | C27 | 115.4° | 120.2° |
| C25 | C26 | C33 | 118.0° | 119.9° |
| C27 | C28 | H28 | 118.2° | 120.0° |
| C28 | C27 | C26 | 121.8° | 120.1° |
| C28 | C27 | H27 | 118.6° | 119.9° |
| C26 | C27 | H27 | 119.6° | 120.0° |
| C27 | C26 | C33 | 126.5° | 119.9° |
| C26 | C33 | C34 | 113.5° | 109.5° |
| C26 | C33 | O42 | 114.5° | 109.5° |
| C26 | C33 | C38 | 106.3° | 109.5° |
| C34 | C33 | O42 | 107.0° | 109.4° |
| C34 | C33 | C38 | 106.5° | 109.4° |
| C33 | C34 | F36 | 110.6° | 109.5° |
| C33 | C34 | F37 | 109.1° | 109.5° |
| C33 | C34 | F35 | 113.5° | 109.4° |
| O42 | C33 | C38 | 108.7° | 109.5° |
| C33 | O42 | H42 | 114.5° | 106.8° |
| C33 | C38 | F39 | 112.8° | 109.5° |
| C33 | C38 | F40 | 110.0° | 109.5° |
| C33 | C38 | F41 | 117.8° | 109.5° |
| F36 | C34 | F37 | 110.7° | 109.5° |
| F36 | C34 | F35 | 108.2° | 109.5° |
| F37 | C34 | F35 | 104.5° | 109.5° |
| F39 | C38 | F40 | 105.4° | 109.5° |
| F39 | C38 | F41 | 104.2° | 109.4° |
| F40 | C38 | F41 | 105.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | S12 | O14 | C01 | 110.2° | 123.1° |
| O13 | S12 | O14 | N15 | 133.2° | 123.2° |
| O13 | S12 | C01 | N15 | 123.3° | 112.6° |
| O13 | S12 | C01 | C02 | 142.5° | 157.1° |
| O13 | S12 | C01 | C06 | 38.9° | 22.6° |
| O13 | S12 | N15 | C16 | 171.3° | 22.0° |
| O13 | S12 | N15 | C23 | 37.7° | 157.9° |
| O14 | S12 | C01 | N15 | 122.0° | 112.6° |
| O14 | S12 | C01 | C02 | 27.7° | 22.4° |
| O14 | S12 | C01 | C06 | 153.7° | 157.3° |
| O14 | S12 | N15 | C16 | 59.7° | 156.9° |
| O14 | S12 | N15 | C23 | 166.7° | 23.1° |
| S12 | C01 | C02 | C06 | 178.5° | 179.7° |
| S12 | C01 | C02 | C03 | 179.3° | 179.8° |
| S12 | C01 | C02 | H02 | 0.7° | 0.2° |
| S12 | C01 | C06 | C05 | 179.3° | 180.0° |
| S12 | C01 | C06 | H06 | 0.7° | 0.1° |
| C01 | S12 | N15 | C16 | 58.4° | 90.5° |
| C01 | S12 | N15 | C23 | 75.2° | 89.5° |
| N15 | S12 | C01 | C02 | 94.2° | 90.3° |
| N15 | S12 | C01 | C06 | 84.4° | 90.1° |
| S12 | N15 | C16 | C23 | 137.4° | 179.9° |
| S12 | N15 | C16 | C19 | 139.9° | 120.0° |
| S12 | N15 | C16 | H161 | 94.8° | 120.0° |
| S12 | N15 | C16 | H162 | 14.6° | 0.0° |
| S12 | N15 | C23 | C24 | 94.3° | 59.5° |
| S12 | N15 | C23 | C28 | 82.9° | 120.5° |
| C01 | C02 | C03 | H02 | 180.0° | 179.6° |
| C01 | C02 | C03 | C04 | 0.1° | 0.4° |
| C01 | C02 | C03 | H03 | 179.9° | 179.8° |
| C02 | C01 | C06 | C05 | 0.7° | 0.3° |
| C02 | C01 | C06 | H06 | 179.3° | 179.8° |
| C06 | C01 | C02 | C03 | 0.7° | 0.5° |
| C06 | C01 | C02 | H02 | 179.3° | 179.9° |
| C01 | C06 | C05 | C04 | 0.1° | 0.1° |
| C01 | C06 | C05 | H06 | 180.0° | 179.9° |
| C01 | C06 | C05 | H05 | 179.9° | 179.9° |
| C02 | C03 | C04 | H03 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.4° | 0.1° |
| C02 | C03 | C04 | H04 | 179.6° | 179.8° |
| H02 | C02 | C03 | C04 | 179.9° | 180.0° |
| H02 | C02 | C03 | H03 | 0.1° | 0.1° |
| C03 | C04 | C05 | H04 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.5° | 0.0° |
| C03 | C04 | C05 | H05 | 179.5° | 180.0° |
| H03 | C03 | C04 | C05 | 179.5° | 180.0° |
| H03 | C03 | C04 | H04 | 0.5° | 0.0° |
| C04 | C05 | C06 | H05 | 180.0° | 180.0° |
| C04 | C05 | C06 | H06 | 179.9° | 180.0° |
| H04 | C04 | C05 | C06 | 179.5° | 180.0° |
| H04 | C04 | C05 | H05 | 0.5° | 0.0° |
| H05 | C05 | C06 | H06 | 0.1° | 0.0° |
| N15 | C16 | C19 | H161 | 125.3° | 120.0° |
| N15 | C16 | C19 | H162 | 125.3° | 120.0° |
| N15 | C16 | H161 | H162 | 117.7° | 119.9° |
| N15 | C16 | C19 | F22 | 167.8° | 180.0° |
| N15 | C16 | C19 | F21 | 45.8° | 60.0° |
| N15 | C16 | C19 | F20 | 71.9° | 60.0° |
| C16 | N15 | C23 | C24 | 131.0° | 120.5° |
| C16 | N15 | C23 | C28 | 51.8° | 59.6° |
| C23 | N15 | C16 | C19 | 82.8° | 60.0° |
| C23 | N15 | C16 | H161 | 42.5° | 60.1° |
| C23 | N15 | C16 | H162 | 152.0° | 180.0° |
| N15 | C23 | C24 | C28 | 177.5° | 179.9° |
| N15 | C23 | C24 | C25 | 178.0° | 179.7° |
| N15 | C23 | C24 | H24 | 2.0° | 0.1° |
| N15 | C23 | C28 | C27 | 177.6° | 180.0° |
| N15 | C23 | C28 | H28 | 2.5° | 0.0° |
| C19 | C16 | H161 | H162 | 117.7° | 120.0° |
| C16 | C19 | F22 | F21 | 124.9° | 120.0° |
| C16 | C19 | F22 | F20 | 121.4° | 120.0° |
| C16 | C19 | F21 | F20 | 122.0° | 120.0° |
| H161 | C16 | C19 | F22 | 67.0° | 60.0° |
| H161 | C16 | C19 | F21 | 171.1° | 60.0° |
| H161 | C16 | C19 | F20 | 53.4° | 180.0° |
| H162 | C16 | C19 | F22 | 42.5° | 60.0° |
| H162 | C16 | C19 | F21 | 79.5° | 179.9° |
| H162 | C16 | C19 | F20 | 162.8° | 60.0° |
| F22 | C19 | F21 | F20 | 117.6° | 120.0° |
| C23 | C24 | C25 | H24 | 180.0° | 179.6° |
| C23 | C24 | C25 | C26 | 0.1° | 0.5° |
| C23 | C24 | C25 | H25 | 179.9° | 179.9° |
| C24 | C23 | C28 | C27 | 0.2° | 0.0° |
| C24 | C23 | C28 | H28 | 179.8° | 179.9° |
| C28 | C23 | C24 | C25 | 0.5° | 0.3° |
| C28 | C23 | C24 | H24 | 179.5° | 179.9° |
| C23 | C28 | C27 | H28 | 180.0° | 180.0° |
| C23 | C28 | C27 | C26 | 0.7° | 0.0° |
| C23 | C28 | C27 | H27 | 179.3° | 180.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.5° |
| C24 | C25 | C26 | C27 | 1.0° | 0.5° |
| C24 | C25 | C26 | C33 | 177.8° | 179.7° |
| H24 | C24 | C25 | C26 | 179.9° | 179.8° |
| H24 | C24 | C25 | H25 | 0.1° | 0.3° |
| C25 | C26 | C27 | C28 | 1.3° | 0.2° |
| C25 | C26 | C27 | C33 | 176.5° | 179.8° |
| C25 | C26 | C27 | H27 | 178.7° | 179.8° |
| C25 | C26 | C33 | C34 | 136.5° | 59.1° |
| C25 | C26 | C33 | O42 | 13.2° | 179.1° |
| C25 | C26 | C33 | C38 | 106.8° | 60.9° |
| H25 | C25 | C26 | C27 | 179.0° | 180.0° |
| H25 | C25 | C26 | C33 | 2.1° | 0.2° |
| C28 | C27 | C26 | H27 | 180.0° | 180.0° |
| C28 | C27 | C26 | C33 | 177.8° | 180.0° |
| H28 | C28 | C27 | C26 | 179.3° | 180.0° |
| H28 | C28 | C27 | H27 | 0.7° | 0.0° |
| C27 | C26 | C33 | C34 | 47.1° | 120.8° |
| C27 | C26 | C33 | O42 | 170.3° | 0.8° |
| C27 | C26 | C33 | C38 | 69.6° | 119.3° |
| H27 | C27 | C26 | C33 | 2.2° | 0.0° |
| C26 | C33 | C34 | O42 | 127.3° | 120.0° |
| C26 | C33 | C34 | C38 | 116.6° | 120.0° |
| C26 | C33 | O42 | C38 | 118.6° | 120.0° |
| C26 | C33 | C34 | F36 | 176.6° | 174.5° |
| C26 | C33 | C34 | F37 | 54.5° | 65.5° |
| C26 | C33 | C34 | F35 | 61.6° | 54.5° |
| C26 | C33 | O42 | H42 | 180.0° | 59.9° |
| C26 | C33 | C38 | F39 | 57.2° | 60.0° |
| C26 | C33 | C38 | F40 | 60.2° | 180.0° |
| C26 | C33 | C38 | F41 | 178.7° | 60.0° |
| C34 | C33 | O42 | C38 | 114.7° | 120.0° |
| C33 | C34 | F36 | F37 | 121.1° | 120.0° |
| C33 | C34 | F36 | F35 | 124.9° | 120.0° |
| C33 | C34 | F37 | F35 | 121.8° | 120.0° |
| C34 | C33 | O42 | H42 | 53.3° | 60.1° |
| C34 | C33 | C38 | F39 | 64.1° | 60.0° |
| C34 | C33 | C38 | F40 | 178.5° | 60.0° |
| C34 | C33 | C38 | F41 | 57.4° | 180.0° |
| O42 | C33 | C34 | F36 | 49.3° | 54.5° |
| O42 | C33 | C34 | F37 | 72.8° | 174.5° |
| O42 | C33 | C34 | F35 | 171.1° | 65.5° |
| O42 | C33 | C38 | F39 | 179.1° | 179.9° |
| O42 | C33 | C38 | F40 | 63.5° | 60.0° |
| O42 | C33 | C38 | F41 | 57.6° | 60.1° |
| C38 | C33 | C34 | F36 | 66.9° | 65.5° |
| C38 | C33 | C34 | F37 | 171.1° | 54.5° |
| C38 | C33 | C34 | F35 | 55.0° | 174.5° |
| C38 | C33 | O42 | H42 | 61.4° | 180.0° |
| C33 | C38 | F39 | F40 | 120.0° | 120.0° |
| C33 | C38 | F39 | F41 | 128.9° | 120.0° |
| C33 | C38 | F40 | F41 | 128.2° | 120.1° |
| F36 | C34 | F37 | F35 | 116.3° | 120.0° |
| F39 | C38 | F40 | F41 | 110.0° | 119.9° |
