QJQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | C21 | doub | 1.21Å | 1.27Å | |
| S12 | C22 | sing | 1.76Å | 1.59Å | Aromatic |
| S12 | C13 | sing | 1.76Å | 1.61Å | Aromatic |
| C13 | C14 | doub | 1.36Å | 1.48Å | Aromatic |
| C14 | C15 | sing | 1.47Å | 1.49Å | |
| C14 | C23 | sing | 1.40Å | 1.54Å | Aromatic |
| C15 | S16 | sing | 1.76Å | 1.57Å | Aromatic |
| C15 | N19 | doub | 1.30Å | 1.43Å | Aromatic |
| S16 | C17 | sing | 1.76Å | 1.55Å | Aromatic |
| C17 | C18 | doub | 1.34Å | 1.45Å | Aromatic |
| C18 | N19 | sing | 1.32Å | 1.54Å | Aromatic |
| C18 | C20 | sing | 1.51Å | 1.50Å | |
| C22 | C23 | doub | 1.34Å | 1.54Å | Aromatic |
| C22 | C27 | sing | 1.52Å | 1.54Å | |
| C23 | C24 | sing | 1.52Å | 1.54Å | |
| C24 | C25 | sing | 1.53Å | 1.40Å | |
| C25 | C26 | sing | 1.53Å | 1.44Å | |
| C26 | C27 | sing | 1.53Å | 1.42Å | |
| C26 | F28 | sing | 1.40Å | 1.33Å | |
| C26 | F29 | sing | 1.40Å | 1.33Å | |
| C05 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H13 | sing | 1.09Å | 1.10Å | |
| C06 | H14 | sing | 1.09Å | 1.10Å | |
| C07 | H17 | sing | 1.09Å | 1.10Å | |
| C07 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H40 | sing | 1.08Å | 1.08Å | |
| C20 | H43 | sing | 1.09Å | 1.10Å | |
| C20 | H41 | sing | 1.09Å | 1.10Å | |
| C20 | H42 | sing | 1.09Å | 1.10Å | |
| C24 | H44 | sing | 1.09Å | 1.10Å | |
| C24 | H45 | sing | 1.09Å | 1.10Å | |
| C25 | H46 | sing | 1.09Å | 1.10Å | |
| C25 | H47 | sing | 1.09Å | 1.10Å | |
| C27 | H49 | sing | 1.09Å | 1.10Å | |
| C27 | H48 | sing | 1.09Å | 1.10Å | |
| N01 | H28 | sing | 0.97Å | 1.00Å | |
| C08 | H34 | sing | 1.09Å | 1.10Å | |
| C08 | H35 | sing | 1.09Å | 1.10Å | |
| O09 | H38 | sing | 0.97Å | 0.95Å | |
| C13 | N01 | sing | 1.39Å | 1.40Å | |
| N01 | C11 | sing | 1.35Å | 1.42Å | |
| C11 | C02 | sing | 1.48Å | 1.48Å | |
| C11 | O03 | doub | 1.22Å | 1.24Å | |
| C02 | C08 | sing | 1.50Å | 1.44Å | |
| C02 | C04 | doub | 1.33Å | 1.62Å | |
| C08 | C07 | sing | 1.53Å | 1.59Å | |
| C07 | C06 | sing | 1.53Å | 1.16Å | |
| C06 | C05 | sing | 1.53Å | 1.59Å | |
| C04 | C05 | sing | 1.50Å | 1.43Å | |
| C04 | C21 | sing | 1.47Å | 1.47Å | |
| C21 | O09 | sing | 1.35Å | 1.26Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | C21 | C04 | 119.9° | 120.0° |
| O10 | C21 | O09 | 120.9° | 120.0° |
| C22 | S12 | C13 | 101.6° | 91.5° |
| S12 | C22 | C23 | 110.9° | 110.6° |
| S12 | C22 | C27 | 137.2° | 124.8° |
| S12 | C13 | C14 | 111.1° | 109.3° |
| S12 | C13 | N01 | 129.4° | 125.3° |
| C13 | C14 | C15 | 125.9° | 122.7° |
| C13 | C14 | C23 | 109.8° | 114.7° |
| C14 | C13 | N01 | 119.4° | 125.3° |
| C15 | C14 | C23 | 124.3° | 122.6° |
| C14 | C15 | S16 | 130.0° | 125.5° |
| C14 | C15 | N19 | 118.1° | 125.5° |
| C14 | C23 | C22 | 106.6° | 113.8° |
| C14 | C23 | C24 | 131.2° | 123.2° |
| S16 | C15 | N19 | 111.9° | 109.0° |
| C15 | S16 | C17 | 101.9° | 89.9° |
| C15 | N19 | C18 | 106.8° | 116.9° |
| S16 | C17 | C18 | 110.3° | 108.2° |
| S16 | C17 | H40 | 124.8° | 125.9° |
| C17 | C18 | N19 | 109.1° | 115.9° |
| C17 | C18 | C20 | 129.7° | 122.0° |
| C18 | C17 | H40 | 124.9° | 125.9° |
| N19 | C18 | C20 | 121.3° | 122.1° |
| C18 | C20 | H43 | 109.5° | 109.5° |
| C18 | C20 | H41 | 109.5° | 109.5° |
| C18 | C20 | H42 | 109.5° | 109.5° |
| C23 | C22 | C27 | 112.0° | 124.6° |
| C22 | C23 | C24 | 122.2° | 123.0° |
| C22 | C27 | C26 | 117.2° | 108.8° |
| C22 | C27 | H49 | 107.5° | 109.6° |
| C22 | C27 | H48 | 107.5° | 109.6° |
| C23 | C24 | C25 | 111.4° | 108.9° |
| C23 | C24 | H44 | 108.9° | 109.6° |
| C23 | C24 | H45 | 109.0° | 109.6° |
| C24 | C25 | C26 | 111.5° | 109.2° |
| C25 | C24 | H44 | 109.0° | 109.6° |
| C25 | C24 | H45 | 109.0° | 109.6° |
| C24 | C25 | H46 | 109.0° | 109.5° |
| C24 | C25 | H47 | 108.9° | 109.5° |
| C25 | C26 | C27 | 117.5° | 108.9° |
| C25 | C26 | F28 | 108.6° | 109.6° |
| C25 | C26 | F29 | 104.9° | 109.6° |
| C26 | C25 | H46 | 108.9° | 109.5° |
| C26 | C25 | H47 | 109.0° | 109.5° |
| C27 | C26 | F28 | 108.8° | 109.5° |
| C27 | C26 | F29 | 109.3° | 109.6° |
| C26 | C27 | H49 | 107.5° | 109.6° |
| C26 | C27 | H48 | 107.5° | 109.5° |
| F28 | C26 | F29 | 107.2° | 109.6° |
| H9 | C05 | H10 | 109.5° | 109.4° |
| H9 | C05 | C06 | 108.4° | 109.3° |
| H9 | C05 | C04 | 108.4° | 109.4° |
| H10 | C05 | C06 | 108.4° | 109.3° |
| H10 | C05 | C04 | 108.4° | 109.4° |
| H13 | C06 | H14 | 109.5° | 109.6° |
| H13 | C06 | C07 | 108.2° | 109.6° |
| H13 | C06 | C05 | 108.2° | 109.7° |
| H14 | C06 | C07 | 108.1° | 109.8° |
| H14 | C06 | C05 | 108.2° | 109.6° |
| H17 | C07 | H18 | 109.5° | 109.6° |
| H17 | C07 | C08 | 108.1° | 109.6° |
| H17 | C07 | C06 | 108.1° | 109.6° |
| H18 | C07 | C08 | 108.1° | 109.8° |
| H18 | C07 | C06 | 108.1° | 109.6° |
| H43 | C20 | H41 | 109.5° | 109.4° |
| H43 | C20 | H42 | 109.5° | 109.4° |
| H41 | C20 | H42 | 109.5° | 109.5° |
| H44 | C24 | H45 | 109.5° | 109.7° |
| H46 | C25 | H47 | 109.5° | 109.6° |
| H49 | C27 | H48 | 109.4° | 109.7° |
| H28 | N01 | C13 | 118.8° | 120.0° |
| H28 | N01 | C11 | 118.8° | 120.1° |
| H34 | C08 | H35 | 109.5° | 109.3° |
| H34 | C08 | C02 | 107.8° | 109.4° |
| H34 | C08 | C07 | 107.8° | 109.4° |
| H35 | C08 | C02 | 107.8° | 109.4° |
| H35 | C08 | C07 | 107.9° | 109.3° |
| H38 | O09 | C21 | 109.5° | 117.0° |
| C13 | N01 | C11 | 122.3° | 120.0° |
| N01 | C11 | C02 | 113.7° | 120.0° |
| N01 | C11 | O03 | 120.4° | 120.0° |
| C02 | C11 | O03 | 125.9° | 120.0° |
| C11 | C02 | C08 | 122.9° | 118.2° |
| C11 | C02 | C04 | 120.2° | 118.2° |
| C08 | C02 | C04 | 116.9° | 123.6° |
| C02 | C08 | C07 | 115.9° | 110.1° |
| C02 | C04 | C05 | 116.4° | 123.6° |
| C02 | C04 | C21 | 119.9° | 118.2° |
| C08 | C07 | C06 | 114.8° | 108.6° |
| C07 | C06 | C05 | 114.6° | 108.6° |
| C06 | C05 | C04 | 113.8° | 110.1° |
| C05 | C04 | C21 | 123.7° | 118.2° |
| C04 | C21 | O09 | 119.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | C21 | O09 | H38 | 0.0° | 0.0° |
| O10 | C21 | C04 | C02 | 90.7° | 6.3° |
| O10 | C21 | C04 | C05 | 88.9° | 173.7° |
| O10 | C21 | C04 | O09 | 179.3° | 180.0° |
| C22 | S12 | C13 | C14 | 0.2° | 0.0° |
| S12 | C22 | C23 | C14 | 0.3° | 0.5° |
| S12 | C22 | C23 | C27 | 179.4° | 179.5° |
| S12 | C22 | C23 | C24 | 179.7° | 179.6° |
| S12 | C22 | C27 | C26 | 173.7° | 164.1° |
| S12 | C22 | C27 | H49 | 65.2° | 76.1° |
| S12 | C22 | C27 | H48 | 52.6° | 44.3° |
| C22 | S12 | C13 | N01 | 176.8° | 179.8° |
| S12 | C13 | C14 | N01 | 177.0° | 179.7° |
| S12 | C13 | C14 | C15 | 179.9° | 179.8° |
| S12 | C13 | C14 | C23 | 0.4° | 0.3° |
| C13 | S12 | C22 | C23 | 0.1° | 0.2° |
| C13 | S12 | C22 | C27 | 179.2° | 179.8° |
| S12 | C13 | N01 | H28 | 171.0° | 179.7° |
| S12 | C13 | N01 | C11 | 9.0° | 0.3° |
| C13 | C14 | C15 | C23 | 179.6° | 179.9° |
| C13 | C14 | C15 | S16 | 164.7° | 180.0° |
| C13 | C14 | C15 | N19 | 12.7° | 0.3° |
| C13 | C14 | C23 | C22 | 0.4° | 0.5° |
| C13 | C14 | C23 | C24 | 179.7° | 179.6° |
| C14 | C13 | N01 | H28 | 5.4° | 0.0° |
| C14 | C13 | N01 | C11 | 174.6° | 180.0° |
| C14 | C15 | S16 | N19 | 177.5° | 179.7° |
| C14 | C15 | S16 | C17 | 178.5° | 179.7° |
| C14 | C15 | N19 | C18 | 178.9° | 179.7° |
| C15 | C14 | C23 | C22 | 179.9° | 179.6° |
| C15 | C14 | C23 | C24 | 0.6° | 0.4° |
| C15 | C14 | C13 | N01 | 2.9° | 0.0° |
| C23 | C14 | C15 | S16 | 14.9° | 0.1° |
| C23 | C14 | C15 | N19 | 167.8° | 179.7° |
| C14 | C23 | C22 | C24 | 179.4° | 179.9° |
| C14 | C23 | C22 | C27 | 179.7° | 180.0° |
| C14 | C23 | C24 | C25 | 156.2° | 162.6° |
| C14 | C23 | C24 | H44 | 83.5° | 77.6° |
| C14 | C23 | C24 | H45 | 35.9° | 42.8° |
| C23 | C14 | C13 | N01 | 177.4° | 180.0° |
| C15 | S16 | C17 | C18 | 0.6° | 0.0° |
| S16 | C15 | N19 | C18 | 1.1° | 0.0° |
| C15 | S16 | C17 | H40 | 179.4° | 180.0° |
| N19 | C15 | S16 | C17 | 1.0° | 0.0° |
| C15 | N19 | C18 | C17 | 0.7° | 0.0° |
| C15 | N19 | C18 | C20 | 179.1° | 180.0° |
| S16 | C17 | C18 | H40 | 180.0° | 180.0° |
| S16 | C17 | C18 | N19 | 0.0° | 0.0° |
| S16 | C17 | C18 | C20 | 179.8° | 180.0° |
| C17 | C18 | N19 | C20 | 179.8° | 179.9° |
| C17 | C18 | C20 | H43 | 179.8° | 90.0° |
| C17 | C18 | C20 | H41 | 59.7° | 150.0° |
| C17 | C18 | C20 | H42 | 60.2° | 30.0° |
| N19 | C18 | C17 | H40 | 180.0° | 179.9° |
| N19 | C18 | C20 | H43 | 0.0° | 90.0° |
| N19 | C18 | C20 | H41 | 120.0° | 29.9° |
| N19 | C18 | C20 | H42 | 120.0° | 150.0° |
| C20 | C18 | C17 | H40 | 0.2° | 0.0° |
| C18 | C20 | H43 | H41 | 120.0° | 120.0° |
| C18 | C20 | H43 | H42 | 120.0° | 120.0° |
| C18 | C20 | H41 | H42 | 120.0° | 120.1° |
| C22 | C23 | C24 | C25 | 23.0° | 17.5° |
| C23 | C22 | C27 | C26 | 5.4° | 16.5° |
| C22 | C23 | C24 | H44 | 97.3° | 102.4° |
| C22 | C23 | C24 | H45 | 143.3° | 137.3° |
| C23 | C22 | C27 | H49 | 115.7° | 103.4° |
| C23 | C22 | C27 | H48 | 126.6° | 136.2° |
| C27 | C22 | C23 | C24 | 0.9° | 0.1° |
| C22 | C27 | C26 | C25 | 37.1° | 49.8° |
| C22 | C27 | C26 | H49 | 121.1° | 119.8° |
| C22 | C27 | C26 | H48 | 121.2° | 119.7° |
| C22 | C27 | C26 | F28 | 160.9° | 169.7° |
| C22 | C27 | C26 | F29 | 82.3° | 70.0° |
| C22 | C27 | H49 | H48 | 116.5° | 120.3° |
| C23 | C24 | C25 | H44 | 120.3° | 119.8° |
| C23 | C24 | C25 | H45 | 120.3° | 119.8° |
| C23 | C24 | C25 | C26 | 52.4° | 51.1° |
| C23 | C24 | H44 | H45 | 119.1° | 120.3° |
| C23 | C24 | C25 | H46 | 172.7° | 171.0° |
| C23 | C24 | C25 | H47 | 67.9° | 68.8° |
| C24 | C25 | C26 | H46 | 120.3° | 119.9° |
| C24 | C25 | C26 | H47 | 120.3° | 119.9° |
| C24 | C25 | C26 | C27 | 63.7° | 70.5° |
| C24 | C25 | C26 | F28 | 172.3° | 169.7° |
| C24 | C25 | C26 | F29 | 58.0° | 49.4° |
| C25 | C24 | H44 | H45 | 119.1° | 120.3° |
| C24 | C25 | H46 | H47 | 119.1° | 120.1° |
| C25 | C26 | C27 | F28 | 123.9° | 119.8° |
| C25 | C26 | C27 | F29 | 119.3° | 119.9° |
| C25 | C26 | F28 | F29 | 112.8° | 120.3° |
| C26 | C25 | C24 | H44 | 67.9° | 68.7° |
| C26 | C25 | C24 | H45 | 172.7° | 170.9° |
| C26 | C25 | H46 | H47 | 119.1° | 120.2° |
| C25 | C26 | C27 | H49 | 84.1° | 70.0° |
| C25 | C26 | C27 | H48 | 158.2° | 169.6° |
| C27 | C26 | F28 | F29 | 118.1° | 120.3° |
| C27 | C26 | C25 | H46 | 176.0° | 169.6° |
| C27 | C26 | C25 | H47 | 56.6° | 49.4° |
| C26 | C27 | H49 | H48 | 116.5° | 120.3° |
| F28 | C26 | C25 | H46 | 52.0° | 49.8° |
| F28 | C26 | C25 | H47 | 67.4° | 70.4° |
| F28 | C26 | C27 | H49 | 39.8° | 49.8° |
| F28 | C26 | C27 | H48 | 77.9° | 70.6° |
| F29 | C26 | C25 | H46 | 62.3° | 70.5° |
| F29 | C26 | C25 | H47 | 178.3° | 169.3° |
| F29 | C26 | C27 | H49 | 156.6° | 170.1° |
| F29 | C26 | C27 | H48 | 38.9° | 49.7° |
| H9 | C05 | H10 | C06 | 118.0° | 119.6° |
| H9 | C05 | H10 | C04 | 118.0° | 119.8° |
| H9 | C05 | C06 | H13 | 53.9° | 49.5° |
| H9 | C05 | C06 | H14 | 64.6° | 169.8° |
| H9 | C05 | C04 | C02 | 139.3° | 103.0° |
| H9 | C05 | C06 | C07 | 174.6° | 70.2° |
| H9 | C05 | C06 | C04 | 120.7° | 120.2° |
| H9 | C05 | C04 | C21 | 40.4° | 77.0° |
| H10 | C05 | C06 | H13 | 172.6° | 70.2° |
| H10 | C05 | C06 | H14 | 54.1° | 50.2° |
| H10 | C05 | C04 | C02 | 102.0° | 137.3° |
| H10 | C05 | C06 | C07 | 66.6° | 170.1° |
| H10 | C05 | C06 | C04 | 120.6° | 120.2° |
| H10 | C05 | C04 | C21 | 78.4° | 42.8° |
| H13 | C06 | H14 | C07 | 117.6° | 120.4° |
| H13 | C06 | H14 | C05 | 117.7° | 120.4° |
| H13 | C06 | C07 | H17 | 62.1° | 68.5° |
| H13 | C06 | C07 | H18 | 179.4° | 51.9° |
| H13 | C06 | C07 | C08 | 58.7° | 171.8° |
| H13 | C06 | C07 | C05 | 120.8° | 119.8° |
| H13 | C06 | C05 | C04 | 66.8° | 169.7° |
| H14 | C06 | C07 | H17 | 56.3° | 171.1° |
| H14 | C06 | C07 | H18 | 62.1° | 68.5° |
| H14 | C06 | C07 | C08 | 177.1° | 51.4° |
| H14 | C06 | C07 | C05 | 120.8° | 119.8° |
| H14 | C06 | C05 | C04 | 174.7° | 70.0° |
| H17 | C07 | H18 | C08 | 117.6° | 120.5° |
| H17 | C07 | H18 | C06 | 117.6° | 120.4° |
| H17 | C07 | C08 | H34 | 39.3° | 170.0° |
| H17 | C07 | C08 | H35 | 78.8° | 50.4° |
| H17 | C07 | C08 | C02 | 160.2° | 69.8° |
| H17 | C07 | C08 | C06 | 120.8° | 119.7° |
| H17 | C07 | C06 | C05 | 177.1° | 51.3° |
| H18 | C07 | C08 | H34 | 157.7° | 49.5° |
| H18 | C07 | C08 | H35 | 39.6° | 70.1° |
| H18 | C07 | C08 | C02 | 81.3° | 169.8° |
| H18 | C07 | C08 | C06 | 120.8° | 119.8° |
| H18 | C07 | C06 | C05 | 58.7° | 171.7° |
| H43 | C20 | H41 | H42 | 120.0° | 119.9° |
| H44 | C24 | C25 | H46 | 52.4° | 51.2° |
| H44 | C24 | C25 | H47 | 171.8° | 171.3° |
| H45 | C24 | C25 | H46 | 67.0° | 69.2° |
| H45 | C24 | C25 | H47 | 52.3° | 51.0° |
| H28 | N01 | C13 | C11 | 180.0° | 180.0° |
| H28 | N01 | C11 | C02 | 2.5° | 0.0° |
| H28 | N01 | C11 | O03 | 176.4° | 180.0° |
| H34 | C08 | H35 | C02 | 117.1° | 119.7° |
| H34 | C08 | H35 | C07 | 117.1° | 119.7° |
| H34 | C08 | C02 | C11 | 64.0° | 77.2° |
| H34 | C08 | C02 | C07 | 120.9° | 120.2° |
| H34 | C08 | C02 | C04 | 115.3° | 103.0° |
| H34 | C08 | C07 | C06 | 81.5° | 70.3° |
| H35 | C08 | C02 | C11 | 54.2° | 42.4° |
| H35 | C08 | C02 | C07 | 120.9° | 120.1° |
| H35 | C08 | C02 | C04 | 126.6° | 137.3° |
| H35 | C08 | C07 | C06 | 160.4° | 170.1° |
| H38 | O09 | C21 | C04 | 179.3° | 180.0° |
| C13 | N01 | C11 | C02 | 177.5° | 180.0° |
| C13 | N01 | C11 | O03 | 3.6° | 0.0° |
| N01 | C11 | C02 | O03 | 178.8° | 180.0° |
| N01 | C11 | C02 | C08 | 0.7° | 103.4° |
| N01 | C11 | C02 | C04 | 178.5° | 76.4° |
| C11 | C02 | C08 | C04 | 179.3° | 179.7° |
| C11 | C02 | C08 | C07 | 175.1° | 162.5° |
| C11 | C02 | C04 | C05 | 179.7° | 179.3° |
| C11 | C02 | C04 | C21 | 0.0° | 0.6° |
| O03 | C11 | C02 | C08 | 178.1° | 76.6° |
| O03 | C11 | C02 | C04 | 2.7° | 103.7° |
| C02 | C08 | C07 | C06 | 39.4° | 49.9° |
| C08 | C02 | C04 | C05 | 0.4° | 0.4° |
| C08 | C02 | C04 | C21 | 179.2° | 179.6° |
| C04 | C02 | C08 | C07 | 5.6° | 17.2° |
| C02 | C04 | C05 | C06 | 18.6° | 17.2° |
| C02 | C04 | C05 | C21 | 179.6° | 180.0° |
| C02 | C04 | C21 | O09 | 88.7° | 173.7° |
| C08 | C07 | C06 | C05 | 62.1° | 68.4° |
| C07 | C06 | C05 | C04 | 54.0° | 49.9° |
| C06 | C05 | C04 | C21 | 161.0° | 162.8° |
| C05 | C04 | C21 | O09 | 91.7° | 6.3° |
