QT6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.21Å | 1.26Å | |
| C04 | C03 | sing | 1.53Å | 1.53Å | |
| C05 | C04 | sing | 1.53Å | 1.56Å | |
| C06 | C05 | sing | 1.53Å | 1.48Å | |
| C07 | C06 | sing | 1.53Å | 1.49Å | |
| C08 | C07 | sing | 1.53Å | 1.53Å | |
| N09 | C08 | sing | 1.47Å | 1.47Å | |
| C11 | C10 | doub | 1.40Å | 1.42Å | Aromatic |
| C12 | C11 | sing | 1.47Å | 1.44Å | Aromatic |
| C13 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| F18 | C15 | sing | 1.35Å | 1.36Å | |
| C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| N19 | C13 | sing | 1.39Å | 1.33Å | Aromatic |
| C20 | N19 | sing | 1.37Å | 1.33Å | Aromatic |
| N21 | C20 | doub | 1.33Å | 1.33Å | Aromatic |
| C22 | N21 | sing | 1.32Å | 1.31Å | Aromatic |
| N23 | C22 | doub | 1.32Å | 1.32Å | Aromatic |
| C10 | N09 | sing | 1.38Å | 1.45Å | |
| C24 | N09 | sing | 1.47Å | 1.47Å | |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| O25 | C02 | sing | 1.34Å | 1.26Å | |
| C05 | C24 | sing | 1.53Å | 1.50Å | |
| C10 | N23 | sing | 1.33Å | 1.33Å | Aromatic |
| C11 | C20 | sing | 1.40Å | 1.38Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å | |
| O25 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 120.1° | 120.0° |
| O01 | C02 | O25 | 120.0° | 120.0° |
| C03 | C04 | C05 | 109.8° | 109.5° |
| C04 | C03 | C02 | 112.6° | 109.4° |
| C04 | C03 | H032 | 108.7° | 109.5° |
| C04 | C03 | H031 | 108.7° | 109.5° |
| C03 | C04 | H042 | 109.4° | 109.5° |
| C03 | C04 | H041 | 109.4° | 109.5° |
| C04 | C05 | C06 | 111.9° | 109.5° |
| C04 | C05 | C24 | 107.3° | 109.5° |
| C05 | C04 | H042 | 109.4° | 109.5° |
| C05 | C04 | H041 | 109.4° | 109.5° |
| C04 | C05 | H051 | 108.3° | 109.5° |
| C05 | C06 | C07 | 113.2° | 109.2° |
| C06 | C05 | C24 | 110.8° | 109.2° |
| C06 | C05 | H051 | 109.3° | 109.5° |
| C05 | C06 | H062 | 108.5° | 109.5° |
| C05 | C06 | H061 | 108.5° | 109.5° |
| C06 | C07 | C08 | 111.5° | 109.3° |
| C07 | C06 | H062 | 108.5° | 109.5° |
| C07 | C06 | H061 | 108.5° | 109.6° |
| C06 | C07 | H071 | 109.0° | 109.5° |
| C06 | C07 | H072 | 109.0° | 109.5° |
| C07 | C08 | N09 | 109.0° | 109.5° |
| C08 | C07 | H071 | 109.0° | 109.5° |
| C08 | C07 | H072 | 109.0° | 109.5° |
| C07 | C08 | H081 | 109.6° | 109.5° |
| C07 | C08 | H082 | 109.6° | 109.5° |
| C08 | N09 | C10 | 119.3° | 111.0° |
| C08 | N09 | C24 | 115.1° | 111.2° |
| N09 | C08 | H081 | 109.6° | 109.4° |
| N09 | C08 | H082 | 109.6° | 109.4° |
| C10 | C11 | C12 | 138.9° | 134.6° |
| C11 | C10 | N09 | 123.1° | 120.8° |
| C11 | C10 | N23 | 120.5° | 118.4° |
| C10 | C11 | C20 | 116.0° | 118.8° |
| C11 | C12 | C13 | 106.5° | 106.3° |
| C12 | C11 | C20 | 105.0° | 106.6° |
| C11 | C12 | C17 | 135.1° | 133.6° |
| C12 | C13 | C14 | 120.8° | 119.4° |
| C12 | C13 | N19 | 108.5° | 108.3° |
| C13 | C12 | C17 | 118.4° | 120.1° |
| C14 | C15 | C16 | 120.0° | 120.5° |
| C14 | C15 | F18 | 119.3° | 119.7° |
| C15 | C14 | C13 | 120.3° | 120.1° |
| C15 | C14 | H141 | 119.8° | 120.0° |
| C17 | C16 | C15 | 119.7° | 120.3° |
| C16 | C17 | C12 | 120.9° | 119.8° |
| C17 | C16 | H161 | 120.2° | 119.9° |
| C16 | C17 | H171 | 119.6° | 120.1° |
| C16 | C15 | F18 | 120.7° | 119.8° |
| C15 | C16 | H161 | 120.2° | 119.9° |
| C14 | C13 | N19 | 130.7° | 132.3° |
| C13 | C14 | H141 | 119.9° | 120.0° |
| C13 | N19 | C20 | 110.5° | 110.4° |
| C13 | N19 | H191 | 124.8° | 124.8° |
| N19 | C20 | N21 | 130.8° | 133.1° |
| N19 | C20 | C11 | 109.5° | 108.4° |
| C20 | N19 | H191 | 124.7° | 124.8° |
| C20 | N21 | C22 | 122.4° | 120.7° |
| N21 | C20 | C11 | 119.7° | 118.4° |
| N21 | C22 | N23 | 120.7° | 122.7° |
| N21 | C22 | H221 | 119.6° | 118.6° |
| C22 | N23 | C10 | 120.6° | 120.9° |
| N23 | C22 | H221 | 119.7° | 118.7° |
| C10 | N09 | C24 | 117.2° | 111.0° |
| N09 | C10 | N23 | 116.4° | 120.8° |
| N09 | C24 | C05 | 114.9° | 109.6° |
| N09 | C24 | H242 | 108.1° | 109.5° |
| N09 | C24 | H241 | 108.1° | 109.4° |
| C03 | C02 | O25 | 120.0° | 120.0° |
| C02 | C03 | H032 | 108.7° | 109.5° |
| C02 | C03 | H031 | 108.7° | 109.5° |
| C02 | O25 | H1 | 109.5° | 117.0° |
| C24 | C05 | H051 | 109.1° | 109.5° |
| C05 | C24 | H242 | 108.1° | 109.5° |
| C05 | C24 | H241 | 108.1° | 109.5° |
| C12 | C17 | H171 | 119.5° | 120.1° |
| H032 | C03 | H031 | 109.5° | 109.4° |
| H042 | C04 | H041 | 109.5° | 109.4° |
| H062 | C06 | H061 | 109.5° | 109.5° |
| H071 | C07 | H072 | 109.4° | 109.5° |
| H081 | C08 | H082 | 109.5° | 109.5° |
| H242 | C24 | H241 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C04 | 10.0° | 0.0° |
| O01 | C02 | C03 | O25 | 179.9° | 179.9° |
| O01 | C02 | C03 | H032 | 110.5° | 120.1° |
| O01 | C02 | C03 | H031 | 130.5° | 120.0° |
| O01 | C02 | O25 | H1 | 0.0° | 0.0° |
| C03 | C04 | C05 | H042 | 120.1° | 120.0° |
| C03 | C04 | C05 | H041 | 120.0° | 120.0° |
| C03 | C04 | C05 | C06 | 83.4° | 65.2° |
| C04 | C03 | C02 | H032 | 120.5° | 120.0° |
| C04 | C03 | C02 | H031 | 120.5° | 120.0° |
| C04 | C03 | C02 | O25 | 170.1° | 180.0° |
| C03 | C04 | C05 | C24 | 154.8° | 175.0° |
| C04 | C03 | H032 | H031 | 118.5° | 120.0° |
| C03 | C04 | H042 | H041 | 119.8° | 120.1° |
| C03 | C04 | C05 | H051 | 37.2° | 54.9° |
| C04 | C05 | C06 | C24 | 119.8° | 120.0° |
| C04 | C05 | C06 | H051 | 120.0° | 120.1° |
| C04 | C05 | C06 | C07 | 118.2° | 177.6° |
| C04 | C05 | C24 | N09 | 171.8° | 179.1° |
| C05 | C04 | C03 | C02 | 92.9° | 180.0° |
| C04 | C05 | C24 | H051 | 117.1° | 120.1° |
| C05 | C04 | C03 | H032 | 146.6° | 60.0° |
| C05 | C04 | C03 | H031 | 27.5° | 60.0° |
| C05 | C04 | H042 | H041 | 119.9° | 120.0° |
| C04 | C05 | C06 | H062 | 2.3° | 57.7° |
| C04 | C05 | C06 | H061 | 121.2° | 62.4° |
| C04 | C05 | C24 | H242 | 51.0° | 60.8° |
| C04 | C05 | C24 | H241 | 67.4° | 59.1° |
| C05 | C06 | C07 | H062 | 120.5° | 119.9° |
| C05 | C06 | C07 | H061 | 120.6° | 120.0° |
| C05 | C06 | C07 | C08 | 54.5° | 57.7° |
| C06 | C05 | C24 | N09 | 49.3° | 59.1° |
| C06 | C05 | C24 | H051 | 120.4° | 119.9° |
| C06 | C05 | C04 | H042 | 156.6° | 174.8° |
| C06 | C05 | C04 | H041 | 36.7° | 54.8° |
| C05 | C06 | H062 | H061 | 118.3° | 120.1° |
| C05 | C06 | C07 | H071 | 65.8° | 177.6° |
| C05 | C06 | C07 | H072 | 174.8° | 62.3° |
| C06 | C05 | C24 | H242 | 71.5° | 179.2° |
| C06 | C05 | C24 | H241 | 170.1° | 60.9° |
| C06 | C07 | C08 | H071 | 120.3° | 119.9° |
| C06 | C07 | C08 | H072 | 120.3° | 120.0° |
| C06 | C07 | C08 | N09 | 56.8° | 59.2° |
| C07 | C06 | C05 | C24 | 1.6° | 57.6° |
| C07 | C06 | C05 | H051 | 121.8° | 62.3° |
| C07 | C06 | H062 | H061 | 118.3° | 120.2° |
| C06 | C07 | H071 | H072 | 119.1° | 120.1° |
| C06 | C07 | C08 | H081 | 176.8° | 60.8° |
| C06 | C07 | C08 | H082 | 63.1° | 179.2° |
| C07 | C08 | N09 | H081 | 119.9° | 120.0° |
| C07 | C08 | N09 | H082 | 119.9° | 120.0° |
| C07 | C08 | N09 | C10 | 140.5° | 174.2° |
| C07 | C08 | N09 | C24 | 6.7° | 61.7° |
| C08 | C07 | C06 | H062 | 175.1° | 62.2° |
| C08 | C07 | C06 | H061 | 66.0° | 177.7° |
| C08 | C07 | H071 | H072 | 119.1° | 120.0° |
| C07 | C08 | H081 | H082 | 120.2° | 120.0° |
| C08 | N09 | C10 | C11 | 48.8° | 117.9° |
| C08 | N09 | C10 | C24 | 146.5° | 124.2° |
| C08 | N09 | C24 | C05 | 46.7° | 61.7° |
| C08 | N09 | C10 | N23 | 132.0° | 62.1° |
| N09 | C08 | C07 | H071 | 63.4° | 179.2° |
| N09 | C08 | C07 | H072 | 177.2° | 60.8° |
| N09 | C08 | H081 | H082 | 120.2° | 119.9° |
| C08 | N09 | C24 | H242 | 74.1° | 178.2° |
| C08 | N09 | C24 | H241 | 167.5° | 58.3° |
| C10 | C11 | C12 | C20 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 179.8° | 180.0° |
| C10 | C11 | C20 | N19 | 179.7° | 179.6° |
| C10 | C11 | C20 | N21 | 0.1° | 0.0° |
| C11 | C10 | N23 | C22 | 0.6° | 0.0° |
| C11 | C10 | N09 | N23 | 179.2° | 180.0° |
| C11 | C10 | N09 | C24 | 97.8° | 117.9° |
| C10 | C11 | C12 | C17 | 0.1° | 0.9° |
| C11 | C12 | C13 | C17 | 179.9° | 179.3° |
| C11 | C12 | C17 | C16 | 179.8° | 179.5° |
| C11 | C12 | C13 | C14 | 179.6° | 179.9° |
| C11 | C12 | C13 | N19 | 0.1° | 0.3° |
| C12 | C11 | C20 | N19 | 0.2° | 0.4° |
| C12 | C11 | C20 | N21 | 179.9° | 180.0° |
| C12 | C11 | C10 | N09 | 0.4° | 0.0° |
| C12 | C11 | C10 | N23 | 179.5° | 180.0° |
| C11 | C12 | C17 | H171 | 0.2° | 0.4° |
| C12 | C13 | C14 | C15 | 0.1° | 0.4° |
| C13 | C12 | C17 | C16 | 0.1° | 0.4° |
| C12 | C13 | C14 | N19 | 179.6° | 179.7° |
| C12 | C13 | N19 | C20 | 0.1° | 0.6° |
| C13 | C12 | C11 | C20 | 0.2° | 0.0° |
| C13 | C12 | C17 | H171 | 179.9° | 179.5° |
| C12 | C13 | C14 | H141 | 179.9° | 179.5° |
| C12 | C13 | N19 | H191 | 179.9° | 180.0° |
| C14 | C15 | C16 | C17 | 0.4° | 0.3° |
| C14 | C15 | C16 | F18 | 179.6° | 179.9° |
| C15 | C14 | C13 | H141 | 180.0° | 179.9° |
| C15 | C14 | C13 | N19 | 179.8° | 179.9° |
| C14 | C15 | C16 | H161 | 179.6° | 180.0° |
| C17 | C16 | C15 | H161 | 180.0° | 179.7° |
| C17 | C16 | C15 | F18 | 180.0° | 179.8° |
| C16 | C17 | C12 | H171 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.2° | 0.1° |
| C15 | C16 | C17 | C12 | 0.3° | 0.0° |
| C15 | C16 | C17 | H171 | 179.7° | 180.0° |
| C16 | C15 | C14 | H141 | 179.8° | 180.0° |
| F18 | C15 | C14 | C13 | 179.8° | 180.0° |
| F18 | C15 | C16 | H161 | 0.1° | 0.1° |
| F18 | C15 | C14 | H141 | 0.2° | 0.1° |
| C14 | C13 | N19 | C20 | 179.8° | 179.7° |
| C14 | C13 | C12 | C17 | 0.3° | 0.7° |
| C14 | C13 | N19 | H191 | 0.2° | 0.3° |
| C13 | N19 | C20 | H191 | 180.0° | 179.4° |
| C13 | N19 | C20 | N21 | 180.0° | 179.8° |
| C13 | N19 | C20 | C11 | 0.2° | 0.6° |
| N19 | C13 | C12 | C17 | 180.0° | 179.6° |
| N19 | C13 | C14 | H141 | 0.2° | 0.2° |
| N19 | C20 | N21 | C11 | 179.8° | 179.5° |
| N19 | C20 | N21 | C22 | 179.9° | 179.5° |
| C20 | N21 | C22 | N23 | 0.3° | 0.0° |
| C20 | N21 | C22 | H221 | 179.7° | 180.0° |
| N21 | C20 | N19 | H191 | 0.0° | 0.4° |
| N21 | C22 | N23 | H221 | 180.0° | 180.0° |
| N21 | C22 | N23 | C10 | 0.2° | 0.0° |
| C22 | N21 | C20 | C11 | 0.3° | 0.0° |
| C22 | N23 | C10 | N09 | 179.8° | 180.0° |
| C10 | N09 | C24 | C05 | 165.4° | 174.2° |
| N09 | C10 | C11 | C20 | 179.7° | 180.0° |
| C10 | N09 | C08 | H081 | 20.6° | 65.8° |
| C10 | N09 | C08 | H082 | 99.6° | 54.2° |
| C10 | N09 | C24 | H242 | 73.8° | 54.1° |
| C10 | N09 | C24 | H241 | 44.6° | 65.8° |
| N09 | C24 | C05 | H242 | 120.8° | 120.0° |
| N09 | C24 | C05 | H241 | 120.8° | 120.0° |
| C24 | N09 | C10 | N23 | 81.4° | 62.1° |
| N09 | C24 | C05 | H051 | 71.1° | 60.8° |
| C24 | N09 | C08 | H081 | 126.6° | 58.3° |
| C24 | N09 | C08 | H082 | 113.2° | 178.3° |
| N09 | C24 | H242 | H241 | 117.5° | 119.9° |
| C02 | C03 | H032 | H031 | 118.6° | 120.0° |
| C02 | C03 | C04 | H042 | 147.0° | 60.0° |
| C02 | C03 | C04 | H041 | 27.1° | 60.0° |
| C03 | C02 | O25 | H1 | 179.9° | 180.0° |
| O25 | C02 | C03 | H032 | 69.4° | 60.0° |
| O25 | C02 | C03 | H031 | 49.6° | 60.0° |
| C24 | C05 | C04 | H042 | 34.8° | 55.0° |
| C24 | C05 | C04 | H041 | 85.2° | 65.0° |
| C24 | C05 | C06 | H062 | 122.1° | 62.3° |
| C24 | C05 | C06 | H061 | 119.0° | 177.6° |
| C05 | C24 | H242 | H241 | 117.5° | 120.0° |
| N23 | C10 | C11 | C20 | 0.6° | 0.0° |
| C10 | N23 | C22 | H221 | 179.8° | 180.0° |
| C20 | C11 | C12 | C17 | 179.9° | 179.1° |
| C11 | C20 | N19 | H191 | 179.8° | 180.0° |
| C12 | C17 | C16 | H161 | 179.8° | 179.7° |
| H161 | C16 | C17 | H171 | 0.2° | 0.3° |
| H032 | C03 | C04 | H042 | 26.5° | 180.0° |
| H032 | C03 | C04 | H041 | 93.3° | 60.0° |
| H031 | C03 | C04 | H042 | 92.5° | 60.0° |
| H031 | C03 | C04 | H041 | 147.6° | 180.0° |
| H042 | C04 | C05 | H051 | 82.9° | 65.1° |
| H041 | C04 | C05 | H051 | 157.2° | 174.9° |
| H051 | C05 | C06 | H062 | 117.7° | 177.8° |
| H051 | C05 | C06 | H061 | 1.2° | 57.7° |
| H051 | C05 | C24 | H242 | 168.1° | 59.3° |
| H051 | C05 | C24 | H241 | 49.7° | 179.2° |
| H062 | C06 | C07 | H071 | 54.7° | 57.7° |
| H062 | C06 | C07 | H072 | 64.6° | 177.8° |
| H061 | C06 | C07 | H071 | 173.6° | 62.4° |
| H061 | C06 | C07 | H072 | 54.3° | 57.7° |
| H071 | C07 | C08 | H081 | 56.5° | 59.2° |
| H071 | C07 | C08 | H082 | 176.6° | 60.9° |
| H072 | C07 | C08 | H081 | 62.9° | 179.2° |
| H072 | C07 | C08 | H082 | 57.2° | 59.2° |
