RFQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S01 | C02 | sing | 1.71Å | 1.69Å | Aromatic |
| S01 | C05 | sing | 1.76Å | 1.68Å | Aromatic |
| C02 | C03 | doub | 1.34Å | 1.40Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
| C04 | C05 | doub | 1.36Å | 1.40Å | Aromatic |
| C05 | C06 | sing | 1.47Å | 1.49Å | |
| C06 | N07 | sing | 1.38Å | 1.34Å | |
| C06 | N08 | doub | 1.31Å | 1.27Å | |
| N07 | C11 | sing | 1.40Å | 1.37Å | |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C17 | sing | 1.51Å | 1.49Å | |
| C17 | O18 | sing | 1.43Å | 1.43Å | |
| C17 | C38 | sing | 1.53Å | 1.52Å | |
| S21 | C22 | sing | 1.71Å | 1.73Å | Aromatic |
| S21 | C25 | sing | 1.76Å | 1.73Å | Aromatic |
| C22 | C23 | doub | 1.34Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
| C24 | C25 | doub | 1.37Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.47Å | 1.50Å | |
| C26 | N27 | sing | 1.32Å | 1.33Å | |
| C26 | N28 | doub | 1.38Å | 1.26Å | |
| N27 | C31 | sing | 1.37Å | 1.36Å | |
| C31 | C32 | doub | 1.40Å | 1.39Å | Aromatic |
| C31 | C36 | sing | 1.40Å | 1.41Å | Aromatic |
| C32 | C33 | sing | 1.38Å | 1.39Å | Aromatic |
| C33 | C34 | doub | 1.38Å | 1.39Å | Aromatic |
| C34 | C35 | sing | 1.39Å | 1.39Å | Aromatic |
| C35 | C36 | doub | 1.38Å | 1.41Å | Aromatic |
| C35 | O37 | sing | 1.36Å | 1.39Å | |
| O37 | C38 | sing | 1.43Å | 1.43Å | |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| N07 | HN07 | sing | 0.97Å | 1.00Å | |
| N08 | HN08 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| O18 | HO18 | sing | 0.97Å | 0.95Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| N28 | HN28 | sing | 0.97Å | 1.00Å | |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C38 | H38 | sing | 1.09Å | 1.10Å | |
| C38 | H38A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | S01 | C05 | 95.3° | 91.6° |
| S01 | C02 | C03 | 107.8° | 111.0° |
| S01 | C02 | H02 | 126.0° | 124.5° |
| S01 | C05 | C04 | 111.0° | 109.1° |
| S01 | C05 | C06 | 114.7° | 125.5° |
| C02 | C03 | C04 | 115.3° | 115.0° |
| C03 | C02 | H02 | 126.1° | 124.5° |
| C02 | C03 | H03 | 122.3° | 122.5° |
| C03 | C04 | C05 | 110.5° | 113.3° |
| C04 | C03 | H03 | 122.3° | 122.4° |
| C03 | C04 | H04 | 124.7° | 123.3° |
| C04 | C05 | C06 | 134.2° | 125.5° |
| C05 | C04 | H04 | 124.8° | 123.3° |
| C05 | C06 | N07 | 119.7° | 120.0° |
| C05 | C06 | N08 | 119.5° | 120.0° |
| N07 | C06 | N08 | 120.8° | 120.0° |
| C06 | N07 | C11 | 127.0° | 120.0° |
| C06 | N07 | HN07 | 116.5° | 120.0° |
| C06 | N08 | HN08 | 112.0° | 120.0° |
| N07 | C11 | C12 | 122.7° | 120.1° |
| N07 | C11 | C16 | 118.7° | 120.1° |
| C11 | N07 | HN07 | 116.5° | 120.0° |
| C12 | C11 | C16 | 118.5° | 119.8° |
| C11 | C12 | C13 | 120.2° | 119.9° |
| C11 | C12 | H12 | 119.9° | 120.0° |
| C11 | C16 | C15 | 121.5° | 119.9° |
| C11 | C16 | H16 | 119.2° | 120.0° |
| C12 | C13 | C14 | 120.7° | 120.1° |
| C13 | C12 | H12 | 119.9° | 120.1° |
| C12 | C13 | H13 | 119.6° | 119.9° |
| C13 | C14 | C15 | 119.5° | 120.1° |
| C14 | C13 | H13 | 119.6° | 119.9° |
| C13 | C14 | H14 | 120.2° | 120.0° |
| C14 | C15 | C16 | 119.5° | 120.1° |
| C14 | C15 | C17 | 121.1° | 120.0° |
| C15 | C14 | H14 | 120.2° | 119.9° |
| C16 | C15 | C17 | 119.4° | 119.9° |
| C15 | C16 | H16 | 119.2° | 120.0° |
| C15 | C17 | O18 | 110.7° | 109.4° |
| C15 | C17 | C38 | 109.1° | 109.5° |
| C15 | C17 | H17 | 109.6° | 109.5° |
| O18 | C17 | C38 | 108.0° | 109.5° |
| O18 | C17 | H17 | 110.3° | 109.5° |
| C17 | O18 | HO18 | 109.5° | 114.0° |
| C17 | C38 | O37 | 110.9° | 109.5° |
| C38 | C17 | H17 | 109.0° | 109.5° |
| C17 | C38 | H38 | 109.1° | 109.4° |
| C17 | C38 | H38A | 109.1° | 109.5° |
| C22 | S21 | C25 | 96.5° | 91.6° |
| S21 | C22 | C23 | 105.6° | 111.0° |
| S21 | C22 | H22 | 127.2° | 124.5° |
| S21 | C25 | C24 | 107.8° | 109.1° |
| S21 | C25 | C26 | 118.9° | 125.5° |
| C22 | C23 | C24 | 117.1° | 115.1° |
| C23 | C22 | H22 | 127.2° | 124.5° |
| C22 | C23 | H23 | 121.4° | 122.5° |
| C23 | C24 | C25 | 112.9° | 113.2° |
| C24 | C23 | H23 | 121.4° | 122.4° |
| C23 | C24 | H24 | 123.5° | 123.4° |
| C24 | C25 | C26 | 133.2° | 125.4° |
| C25 | C24 | H24 | 123.5° | 123.4° |
| C25 | C26 | N27 | 120.8° | 120.0° |
| C25 | C26 | N28 | 120.0° | 120.0° |
| N27 | C26 | N28 | 119.2° | 120.0° |
| C26 | N27 | C31 | 123.6° | 120.0° |
| C26 | N28 | HN28 | 112.0° | 120.0° |
| N27 | C31 | C32 | 117.1° | 120.1° |
| N27 | C31 | C36 | 123.4° | 120.1° |
| C32 | C31 | C36 | 119.5° | 119.8° |
| C31 | C32 | C33 | 120.1° | 119.9° |
| C31 | C32 | H32 | 120.0° | 120.0° |
| C31 | C36 | C35 | 120.6° | 119.8° |
| C31 | C36 | H36 | 119.7° | 120.1° |
| C32 | C33 | C34 | 120.4° | 120.2° |
| C33 | C32 | H32 | 120.0° | 120.0° |
| C32 | C33 | H33 | 119.8° | 119.9° |
| C33 | C34 | C35 | 120.7° | 120.3° |
| C34 | C33 | H33 | 119.8° | 119.9° |
| C33 | C34 | H34 | 119.6° | 119.8° |
| C34 | C35 | C36 | 118.6° | 120.0° |
| C34 | C35 | O37 | 117.1° | 120.0° |
| C35 | C34 | H34 | 119.6° | 119.9° |
| C36 | C35 | O37 | 124.2° | 120.0° |
| C35 | C36 | H36 | 119.7° | 120.1° |
| C35 | O37 | C38 | 124.0° | 117.0° |
| O37 | C38 | H38 | 109.1° | 109.4° |
| O37 | C38 | H38A | 109.1° | 109.5° |
| H38 | C38 | H38A | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S01 | C02 | C03 | H02 | 180.0° | 180.0° |
| S01 | C02 | C03 | C04 | 0.4° | 0.0° |
| C02 | S01 | C05 | C04 | 1.0° | 0.0° |
| C02 | S01 | C05 | C06 | 178.7° | 179.9° |
| S01 | C02 | C03 | H03 | 179.7° | 180.0° |
| C05 | S01 | C02 | C03 | 0.4° | 0.0° |
| S01 | C05 | C04 | C03 | 1.3° | 0.1° |
| S01 | C05 | C04 | C06 | 177.1° | 179.9° |
| S01 | C05 | C06 | N07 | 127.7° | 0.1° |
| S01 | C05 | C06 | N08 | 52.3° | 180.0° |
| C05 | S01 | C02 | H02 | 179.6° | 180.0° |
| S01 | C05 | C04 | H04 | 178.7° | 180.0° |
| C02 | C03 | C04 | H03 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 1.1° | 0.1° |
| C02 | C03 | C04 | H04 | 178.9° | 180.0° |
| C03 | C04 | C05 | H04 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 178.4° | 180.0° |
| C04 | C03 | C02 | H02 | 179.7° | 180.0° |
| C04 | C05 | C06 | N07 | 49.4° | 180.0° |
| C04 | C05 | C06 | N08 | 130.7° | 0.1° |
| C05 | C04 | C03 | H03 | 178.9° | 180.0° |
| C05 | C06 | N07 | N08 | 179.9° | 179.9° |
| C05 | C06 | N07 | C11 | 15.4° | 173.8° |
| C06 | C05 | C04 | H04 | 1.6° | 0.1° |
| C05 | C06 | N07 | HN07 | 164.6° | 6.2° |
| C05 | C06 | N08 | HN08 | 179.9° | 173.6° |
| C06 | N07 | C11 | HN07 | 180.0° | 180.0° |
| C06 | N07 | C11 | C12 | 43.6° | 141.5° |
| C06 | N07 | C11 | C16 | 139.2° | 38.7° |
| N07 | C06 | N08 | HN08 | 0.0° | 6.5° |
| N08 | C06 | N07 | C11 | 164.6° | 6.1° |
| N08 | C06 | N07 | HN07 | 15.4° | 173.9° |
| N07 | C11 | C12 | C16 | 177.2° | 179.8° |
| N07 | C11 | C12 | C13 | 178.4° | 180.0° |
| N07 | C11 | C16 | C15 | 178.6° | 179.7° |
| N07 | C11 | C12 | H12 | 1.6° | 0.0° |
| N07 | C11 | C16 | H16 | 1.5° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 1.0° | 0.0° |
| C12 | C11 | C16 | C15 | 1.3° | 0.5° |
| C12 | C11 | N07 | HN07 | 136.4° | 38.5° |
| C11 | C12 | C13 | H13 | 179.0° | 180.0° |
| C12 | C11 | C16 | H16 | 178.7° | 179.8° |
| C16 | C11 | C12 | C13 | 1.2° | 0.2° |
| C11 | C16 | C15 | C14 | 1.1° | 0.6° |
| C11 | C16 | C15 | H16 | 180.0° | 179.7° |
| C11 | C16 | C15 | C17 | 179.7° | 179.7° |
| C16 | C11 | N07 | HN07 | 40.8° | 141.3° |
| C16 | C11 | C12 | H12 | 178.8° | 179.7° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.8° | 0.0° |
| C12 | C13 | C14 | H14 | 179.2° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.8° | 0.3° |
| C13 | C14 | C15 | C17 | 180.0° | 180.0° |
| C14 | C13 | C12 | H12 | 179.0° | 180.0° |
| C14 | C15 | C16 | C17 | 179.2° | 179.7° |
| C14 | C15 | C17 | O18 | 38.0° | 40.0° |
| C14 | C15 | C17 | C38 | 80.7° | 79.9° |
| C15 | C14 | C13 | H13 | 179.2° | 180.0° |
| C14 | C15 | C16 | H16 | 178.9° | 179.7° |
| C14 | C15 | C17 | H17 | 159.9° | 160.1° |
| C16 | C15 | C17 | O18 | 142.8° | 139.7° |
| C16 | C15 | C17 | C38 | 98.5° | 100.3° |
| C16 | C15 | C14 | H14 | 179.2° | 179.7° |
| C16 | C15 | C17 | H17 | 20.9° | 19.7° |
| C15 | C17 | O18 | C38 | 119.4° | 120.0° |
| C15 | C17 | O18 | H17 | 121.5° | 120.0° |
| C15 | C17 | C38 | H17 | 119.7° | 120.0° |
| C15 | C17 | C38 | O37 | 163.2° | 175.0° |
| C17 | C15 | C14 | H14 | 0.0° | 0.0° |
| C17 | C15 | C16 | H16 | 0.3° | 0.0° |
| C15 | C17 | O18 | HO18 | 180.0° | 60.0° |
| C15 | C17 | C38 | H38 | 43.0° | 55.1° |
| C15 | C17 | C38 | H38A | 76.5° | 64.9° |
| O18 | C17 | C38 | H17 | 119.9° | 120.0° |
| O18 | C17 | C38 | O37 | 76.3° | 65.1° |
| O18 | C17 | C38 | H38 | 163.5° | 175.0° |
| O18 | C17 | C38 | H38A | 43.9° | 55.0° |
| C17 | C38 | O37 | C35 | 176.0° | 180.0° |
| C17 | C38 | O37 | H38 | 120.2° | 119.9° |
| C17 | C38 | O37 | H38A | 120.2° | 120.0° |
| C38 | C17 | O18 | HO18 | 60.5° | 59.9° |
| C17 | C38 | H38 | H38A | 119.4° | 120.0° |
| S21 | C22 | C23 | H22 | 180.0° | 179.9° |
| S21 | C22 | C23 | C24 | 0.4° | 0.0° |
| C22 | S21 | C25 | C24 | 0.4° | 0.1° |
| C22 | S21 | C25 | C26 | 179.5° | 180.0° |
| S21 | C22 | C23 | H23 | 179.6° | 180.0° |
| C25 | S21 | C22 | C23 | 0.4° | 0.1° |
| S21 | C25 | C24 | C23 | 0.2° | 0.1° |
| S21 | C25 | C24 | C26 | 179.8° | 179.9° |
| S21 | C25 | C26 | N27 | 27.3° | 0.1° |
| S21 | C25 | C26 | N28 | 154.6° | 179.9° |
| C25 | S21 | C22 | H22 | 179.6° | 180.0° |
| S21 | C25 | C24 | H24 | 179.8° | 179.9° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.2° | 0.0° |
| C22 | C23 | C24 | H24 | 179.9° | 180.0° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 179.6° | 180.0° |
| C24 | C23 | C22 | H22 | 179.6° | 180.0° |
| C24 | C25 | C26 | N27 | 152.5° | 180.0° |
| C24 | C25 | C26 | N28 | 25.6° | 0.0° |
| C25 | C24 | C23 | H23 | 179.8° | 180.0° |
| C25 | C26 | N27 | N28 | 178.1° | 180.0° |
| C25 | C26 | N27 | C31 | 159.6° | 173.2° |
| C26 | C25 | C24 | H24 | 0.4° | 0.0° |
| C25 | C26 | N28 | HN28 | 178.1° | 8.2° |
| C26 | N27 | C31 | C32 | 102.4° | 53.6° |
| C26 | N27 | C31 | C36 | 79.1° | 126.8° |
| N27 | C26 | N28 | HN28 | 0.0° | 171.8° |
| N28 | C26 | N27 | C31 | 22.3° | 6.7° |
| N27 | C31 | C32 | C36 | 178.6° | 179.7° |
| N27 | C31 | C32 | C33 | 179.2° | 180.0° |
| N27 | C31 | C36 | C35 | 179.2° | 179.8° |
| N27 | C31 | C32 | H32 | 0.8° | 0.1° |
| N27 | C31 | C36 | H36 | 0.8° | 0.0° |
| C31 | C32 | C33 | H32 | 180.0° | 179.9° |
| C31 | C32 | C33 | C34 | 0.6° | 0.1° |
| C32 | C31 | C36 | C35 | 0.7° | 0.5° |
| C31 | C32 | C33 | H33 | 179.5° | 180.0° |
| C32 | C31 | C36 | H36 | 179.4° | 179.7° |
| C36 | C31 | C32 | C33 | 0.6° | 0.3° |
| C31 | C36 | C35 | C34 | 0.8° | 0.5° |
| C31 | C36 | C35 | H36 | 180.0° | 179.8° |
| C31 | C36 | C35 | O37 | 179.9° | 179.7° |
| C36 | C31 | C32 | H32 | 179.4° | 179.8° |
| C32 | C33 | C34 | H33 | 180.0° | 179.9° |
| C32 | C33 | C34 | C35 | 0.7° | 0.0° |
| C32 | C33 | C34 | H34 | 179.3° | 180.0° |
| C33 | C34 | C35 | H34 | 180.0° | 180.0° |
| C33 | C34 | C35 | C36 | 0.7° | 0.2° |
| C33 | C34 | C35 | O37 | 179.9° | 180.0° |
| C34 | C33 | C32 | H32 | 179.4° | 180.0° |
| C34 | C35 | C36 | O37 | 179.1° | 179.8° |
| C34 | C35 | O37 | C38 | 179.7° | 0.0° |
| C35 | C34 | C33 | H33 | 179.4° | 179.9° |
| C34 | C35 | C36 | H36 | 179.3° | 179.7° |
| C36 | C35 | O37 | C38 | 1.2° | 179.8° |
| C36 | C35 | C34 | H34 | 179.2° | 179.8° |
| O37 | C35 | C34 | H34 | 0.1° | 0.0° |
| O37 | C35 | C36 | H36 | 0.1° | 0.1° |
| C35 | O37 | C38 | H38 | 63.8° | 60.1° |
| C35 | O37 | C38 | H38A | 55.7° | 60.0° |
| O37 | C38 | C17 | H17 | 43.6° | 55.0° |
| O37 | C38 | H38 | H38A | 119.3° | 120.1° |
| H02 | C02 | C03 | H03 | 0.3° | 0.0° |
| H03 | C03 | C04 | H04 | 1.0° | 0.0° |
| H12 | C12 | C13 | H13 | 1.0° | 0.0° |
| H13 | C13 | C14 | H14 | 0.8° | 0.0° |
| H17 | C17 | O18 | HO18 | 58.5° | 179.9° |
| H17 | C17 | C38 | H38 | 76.7° | 65.0° |
| H17 | C17 | C38 | H38A | 163.8° | 175.0° |
| H22 | C22 | C23 | H23 | 0.4° | 0.0° |
| H23 | C23 | C24 | H24 | 0.2° | 0.0° |
| H32 | C32 | C33 | H33 | 0.6° | 0.1° |
| H33 | C33 | C34 | H34 | 0.7° | 0.1° |
