QJU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.51Å | 1.52Å | |
| N03 | C02 | doub | 1.30Å | 1.33Å | Aromatic |
| O04 | N03 | sing | 1.21Å | 1.33Å | Aromatic |
| C05 | O04 | sing | 1.34Å | 1.32Å | Aromatic |
| C07 | C06 | sing | 1.53Å | 1.53Å | |
| C08 | C07 | sing | 1.53Å | 1.39Å | |
| C09 | C08 | sing | 1.53Å | 1.45Å | |
| C10 | C09 | sing | 1.53Å | 1.54Å | |
| N11 | C10 | sing | 1.47Å | 1.52Å | |
| C13 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.47Å | 1.46Å | Aromatic |
| C15 | C14 | doub | 1.40Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| F20 | C17 | sing | 1.35Å | 1.36Å | |
| C16 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| N21 | C15 | sing | 1.39Å | 1.35Å | Aromatic |
| C22 | N21 | sing | 1.37Å | 1.35Å | Aromatic |
| N23 | C22 | doub | 1.33Å | 1.35Å | Aromatic |
| C24 | N23 | sing | 1.32Å | 1.31Å | Aromatic |
| N25 | C24 | doub | 1.32Å | 1.32Å | Aromatic |
| C12 | N11 | sing | 1.38Å | 1.43Å | |
| C26 | N11 | sing | 1.47Å | 1.51Å | |
| C06 | C05 | sing | 1.51Å | 1.51Å | |
| N27 | C05 | doub | 1.31Å | 1.33Å | Aromatic |
| C02 | N27 | sing | 1.34Å | 1.34Å | Aromatic |
| C07 | C26 | sing | 1.53Å | 1.48Å | |
| C12 | N25 | sing | 1.33Å | 1.33Å | Aromatic |
| C13 | C22 | sing | 1.40Å | 1.37Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.42Å | Aromatic |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| N21 | H211 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N03 | 126.5° | 126.3° |
| C01 | C02 | N27 | 124.9° | 126.3° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.4° | 109.4° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | N03 | O04 | 107.0° | 110.3° |
| N03 | C02 | N27 | 108.6° | 107.4° |
| N03 | O04 | C05 | 109.1° | 109.8° |
| O04 | C05 | C06 | 125.9° | 126.6° |
| O04 | C05 | N27 | 108.4° | 106.9° |
| C06 | C07 | C08 | 114.8° | 109.5° |
| C07 | C06 | C05 | 111.9° | 109.5° |
| C06 | C07 | C26 | 110.6° | 109.5° |
| C07 | C06 | H061 | 108.9° | 109.5° |
| C07 | C06 | H062 | 108.8° | 109.5° |
| C06 | C07 | H071 | 103.1° | 109.5° |
| C07 | C08 | C09 | 115.6° | 109.1° |
| C08 | C07 | C26 | 118.3° | 109.2° |
| C08 | C07 | H071 | 104.4° | 109.5° |
| C07 | C08 | H082 | 107.9° | 109.5° |
| C07 | C08 | H081 | 107.9° | 109.5° |
| C08 | C09 | C10 | 112.6° | 109.3° |
| C09 | C08 | H082 | 107.9° | 109.5° |
| C09 | C08 | H081 | 107.9° | 109.6° |
| C08 | C09 | H091 | 108.7° | 109.5° |
| C08 | C09 | H092 | 108.7° | 109.5° |
| C09 | C10 | N11 | 111.4° | 109.5° |
| C09 | C10 | H102 | 109.0° | 109.5° |
| C09 | C10 | H101 | 109.0° | 109.5° |
| C10 | C09 | H091 | 108.7° | 109.5° |
| C10 | C09 | H092 | 108.7° | 109.5° |
| C10 | N11 | C12 | 121.3° | 111.1° |
| C10 | N11 | C26 | 104.9° | 111.2° |
| N11 | C10 | H102 | 109.0° | 109.4° |
| N11 | C10 | H101 | 109.0° | 109.4° |
| C12 | C13 | C14 | 137.6° | 134.6° |
| C13 | C12 | N11 | 120.3° | 120.8° |
| C13 | C12 | N25 | 120.6° | 118.4° |
| C12 | C13 | C22 | 117.0° | 118.8° |
| C13 | C14 | C15 | 106.2° | 106.3° |
| C14 | C13 | C22 | 105.3° | 106.6° |
| C13 | C14 | C19 | 134.5° | 133.7° |
| C14 | C15 | C16 | 120.4° | 119.4° |
| C14 | C15 | N21 | 108.9° | 108.3° |
| C15 | C14 | C19 | 119.3° | 120.0° |
| C16 | C17 | C18 | 120.1° | 120.5° |
| C16 | C17 | F20 | 119.8° | 119.7° |
| C17 | C16 | C15 | 120.1° | 120.0° |
| C17 | C16 | H161 | 119.9° | 120.0° |
| C19 | C18 | C17 | 119.9° | 120.2° |
| C18 | C19 | C14 | 120.2° | 119.9° |
| C19 | C18 | H181 | 120.0° | 119.9° |
| C18 | C19 | H191 | 119.9° | 120.0° |
| C18 | C17 | F20 | 120.1° | 119.7° |
| C17 | C18 | H181 | 120.0° | 119.9° |
| C16 | C15 | N21 | 130.7° | 132.4° |
| C15 | C16 | H161 | 120.0° | 120.0° |
| C15 | N21 | C22 | 109.6° | 110.4° |
| C15 | N21 | H211 | 125.2° | 124.8° |
| N21 | C22 | N23 | 130.9° | 133.2° |
| N21 | C22 | C13 | 110.0° | 108.4° |
| C22 | N21 | H211 | 125.2° | 124.8° |
| C22 | N23 | C24 | 121.9° | 120.8° |
| N23 | C22 | C13 | 119.2° | 118.4° |
| N23 | C24 | N25 | 121.2° | 122.6° |
| N23 | C24 | H241 | 119.4° | 118.7° |
| C24 | N25 | C12 | 120.2° | 120.9° |
| N25 | C24 | H241 | 119.4° | 118.7° |
| C12 | N11 | C26 | 118.5° | 111.0° |
| N11 | C12 | N25 | 119.1° | 120.8° |
| N11 | C26 | C07 | 112.2° | 109.5° |
| N11 | C26 | H261 | 108.8° | 109.4° |
| N11 | C26 | H262 | 108.8° | 109.5° |
| C06 | C05 | N27 | 125.7° | 126.6° |
| C05 | C06 | H061 | 108.9° | 109.5° |
| C05 | C06 | H062 | 108.9° | 109.5° |
| C05 | N27 | C02 | 106.9° | 105.6° |
| C26 | C07 | H071 | 103.5° | 109.5° |
| C07 | C26 | H261 | 108.8° | 109.5° |
| C07 | C26 | H262 | 108.8° | 109.4° |
| C14 | C19 | H191 | 119.9° | 120.1° |
| H102 | C10 | H101 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.4° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H061 | C06 | H062 | 109.5° | 109.4° |
| H082 | C08 | H081 | 109.5° | 109.5° |
| H091 | C09 | H092 | 109.5° | 109.5° |
| H261 | C26 | H262 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N03 | N27 | 179.4° | 179.8° |
| C01 | C02 | N03 | O04 | 179.6° | 180.0° |
| C01 | C02 | N27 | C05 | 179.5° | 180.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | N03 | O04 | C05 | 0.2° | 0.1° |
| N03 | C02 | N27 | C05 | 0.1° | 0.3° |
| N03 | C02 | C01 | H013 | 0.0° | 89.7° |
| N03 | C02 | C01 | H012 | 120.0° | 30.3° |
| N03 | C02 | C01 | H011 | 120.0° | 150.3° |
| N03 | O04 | C05 | C06 | 179.9° | 180.0° |
| N03 | O04 | C05 | N27 | 0.2° | 0.1° |
| O04 | N03 | C02 | N27 | 0.2° | 0.2° |
| O04 | C05 | C06 | C07 | 173.7° | 90.1° |
| O04 | C05 | C06 | N27 | 179.7° | 179.9° |
| O04 | C05 | N27 | C02 | 0.0° | 0.2° |
| O04 | C05 | C06 | H061 | 65.9° | 29.9° |
| O04 | C05 | C06 | H062 | 53.4° | 149.9° |
| C06 | C07 | C08 | C26 | 133.6° | 119.9° |
| C06 | C07 | C08 | H071 | 112.1° | 120.1° |
| C06 | C07 | C08 | C09 | 173.3° | 177.6° |
| C06 | C07 | C26 | N11 | 175.4° | 179.1° |
| C07 | C06 | C05 | H061 | 120.4° | 120.0° |
| C07 | C06 | C05 | H062 | 120.3° | 120.0° |
| C07 | C06 | C05 | N27 | 6.1° | 90.0° |
| C06 | C07 | C26 | H071 | 109.8° | 120.1° |
| C07 | C06 | H061 | H062 | 118.9° | 120.0° |
| C06 | C07 | C08 | H082 | 65.8° | 62.5° |
| C06 | C07 | C08 | H081 | 52.4° | 57.6° |
| C06 | C07 | C26 | H261 | 55.0° | 59.1° |
| C06 | C07 | C26 | H262 | 64.2° | 60.9° |
| C07 | C08 | C09 | H082 | 120.9° | 119.8° |
| C07 | C08 | C09 | H081 | 120.9° | 120.0° |
| C07 | C08 | C09 | C10 | 41.0° | 57.7° |
| C08 | C07 | C26 | N11 | 49.2° | 59.2° |
| C08 | C07 | C06 | C05 | 70.4° | 65.2° |
| C08 | C07 | C26 | H071 | 114.8° | 120.0° |
| C08 | C07 | C06 | H061 | 169.2° | 54.8° |
| C08 | C07 | C06 | H062 | 50.0° | 174.8° |
| C07 | C08 | H082 | H081 | 117.2° | 120.1° |
| C07 | C08 | C09 | H091 | 79.4° | 177.6° |
| C07 | C08 | C09 | H092 | 161.5° | 62.3° |
| C08 | C07 | C26 | H261 | 169.6° | 60.8° |
| C08 | C07 | C26 | H262 | 71.2° | 179.2° |
| C08 | C09 | C10 | H091 | 120.5° | 119.9° |
| C08 | C09 | C10 | H092 | 120.4° | 120.0° |
| C08 | C09 | C10 | N11 | 53.9° | 59.2° |
| C09 | C08 | C07 | C26 | 39.7° | 57.7° |
| C08 | C09 | C10 | H102 | 174.2° | 179.2° |
| C08 | C09 | C10 | H101 | 66.4° | 60.8° |
| C09 | C08 | C07 | H071 | 74.6° | 62.2° |
| C09 | C08 | H082 | H081 | 117.2° | 120.2° |
| C08 | C09 | H091 | H092 | 118.6° | 120.1° |
| C09 | C10 | N11 | H102 | 120.3° | 120.1° |
| C09 | C10 | N11 | H101 | 120.3° | 120.0° |
| C09 | C10 | N11 | C12 | 161.7° | 174.2° |
| C09 | C10 | N11 | C26 | 60.6° | 61.7° |
| C09 | C10 | H102 | H101 | 119.1° | 120.1° |
| C10 | C09 | C08 | H082 | 161.9° | 177.6° |
| C10 | C09 | C08 | H081 | 79.9° | 62.3° |
| C10 | C09 | H091 | H092 | 118.6° | 120.1° |
| C10 | N11 | C12 | C13 | 61.9° | 117.8° |
| C10 | N11 | C12 | C26 | 132.3° | 124.3° |
| C10 | N11 | C26 | C07 | 57.2° | 61.7° |
| C10 | N11 | C12 | N25 | 119.0° | 62.1° |
| N11 | C10 | H102 | H101 | 119.1° | 119.9° |
| N11 | C10 | C09 | H091 | 66.5° | 179.1° |
| N11 | C10 | C09 | H092 | 174.4° | 60.8° |
| C10 | N11 | C26 | H261 | 177.5° | 58.3° |
| C10 | N11 | C26 | H262 | 63.2° | 178.3° |
| C12 | C13 | C14 | C22 | 179.9° | 180.0° |
| C12 | C13 | C14 | C15 | 179.9° | 180.0° |
| C12 | C13 | C22 | N21 | 179.8° | 180.0° |
| C12 | C13 | C22 | N23 | 0.1° | 0.0° |
| C13 | C12 | N25 | C24 | 0.5° | 0.0° |
| C13 | C12 | N11 | N25 | 179.1° | 179.9° |
| C13 | C12 | N11 | C26 | 165.8° | 117.9° |
| C12 | C13 | C14 | C19 | 0.1° | 1.0° |
| C13 | C14 | C15 | C19 | 179.8° | 179.2° |
| C13 | C14 | C19 | C18 | 179.7° | 179.4° |
| C13 | C14 | C15 | C16 | 179.6° | 180.0° |
| C13 | C14 | C15 | N21 | 0.1° | 0.0° |
| C14 | C13 | C22 | N21 | 0.2° | 0.0° |
| C14 | C13 | C22 | N23 | 180.0° | 180.0° |
| C14 | C13 | C12 | N11 | 0.5° | 0.0° |
| C14 | C13 | C12 | N25 | 179.6° | 180.0° |
| C13 | C14 | C19 | H191 | 0.3° | 0.5° |
| C14 | C15 | C16 | C17 | 0.2° | 0.5° |
| C15 | C14 | C19 | C18 | 0.0° | 0.5° |
| C14 | C15 | C16 | N21 | 179.6° | 180.0° |
| C14 | C15 | N21 | C22 | 0.1° | 0.0° |
| C15 | C14 | C13 | C22 | 0.2° | 0.0° |
| C14 | C15 | C16 | H161 | 179.8° | 180.0° |
| C15 | C14 | C19 | H191 | 180.0° | 179.4° |
| C14 | C15 | N21 | H211 | 179.9° | 180.0° |
| C16 | C17 | C18 | C19 | 0.2° | 0.4° |
| C16 | C17 | C18 | F20 | 179.8° | 179.9° |
| C17 | C16 | C15 | H161 | 180.0° | 179.5° |
| C17 | C16 | C15 | N21 | 179.8° | 179.5° |
| C16 | C17 | C18 | H181 | 179.8° | 180.0° |
| C19 | C18 | C17 | H181 | 180.0° | 179.6° |
| C19 | C18 | C17 | F20 | 180.0° | 179.7° |
| C18 | C19 | C14 | H191 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.0° | 0.1° |
| C17 | C18 | C19 | C14 | 0.2° | 0.1° |
| C18 | C17 | C16 | H161 | 180.0° | 179.4° |
| C17 | C18 | C19 | H191 | 179.8° | 180.0° |
| F20 | C17 | C16 | C15 | 179.8° | 180.0° |
| F20 | C17 | C18 | H181 | 0.0° | 0.1° |
| F20 | C17 | C16 | H161 | 0.2° | 0.5° |
| C16 | C15 | N21 | C22 | 179.7° | 180.0° |
| C16 | C15 | C14 | C19 | 0.2° | 0.8° |
| C16 | C15 | N21 | H211 | 0.2° | 0.1° |
| C15 | N21 | C22 | H211 | 180.0° | 179.9° |
| C15 | N21 | C22 | N23 | 179.9° | 180.0° |
| C15 | N21 | C22 | C13 | 0.2° | 0.0° |
| N21 | C15 | C14 | C19 | 179.9° | 179.2° |
| N21 | C15 | C16 | H161 | 0.2° | 0.0° |
| N21 | C22 | N23 | C13 | 179.7° | 180.0° |
| N21 | C22 | N23 | C24 | 179.8° | 180.0° |
| C22 | N23 | C24 | N25 | 0.4° | 0.0° |
| C22 | N23 | C24 | H241 | 179.6° | 179.9° |
| N23 | C22 | N21 | H211 | 0.1° | 0.1° |
| N23 | C24 | N25 | H241 | 180.0° | 179.9° |
| N23 | C24 | N25 | C12 | 0.1° | 0.0° |
| C24 | N23 | C22 | C13 | 0.5° | 0.0° |
| C24 | N25 | C12 | N11 | 179.5° | 180.0° |
| C12 | N11 | C26 | C07 | 163.7° | 174.1° |
| N11 | C12 | C13 | C22 | 179.4° | 180.0° |
| C12 | N11 | C10 | H102 | 41.4° | 54.1° |
| C12 | N11 | C10 | H101 | 78.0° | 65.8° |
| C12 | N11 | C26 | H261 | 43.3° | 65.9° |
| C12 | N11 | C26 | H262 | 75.9° | 54.1° |
| N11 | C26 | C07 | H261 | 120.4° | 120.0° |
| N11 | C26 | C07 | H262 | 120.4° | 120.0° |
| C26 | N11 | C12 | N25 | 13.3° | 62.2° |
| C26 | N11 | C10 | H102 | 179.1° | 178.2° |
| C26 | N11 | C10 | H101 | 59.7° | 58.3° |
| N11 | C26 | C07 | H071 | 65.6° | 60.8° |
| N11 | C26 | H261 | H262 | 118.8° | 120.0° |
| C06 | C05 | N27 | C02 | 179.8° | 179.9° |
| C05 | C06 | C07 | C26 | 152.6° | 175.0° |
| C05 | C06 | H061 | H062 | 118.9° | 120.0° |
| C05 | C06 | C07 | H071 | 42.5° | 54.9° |
| N27 | C05 | C06 | H061 | 114.3° | 150.0° |
| N27 | C05 | C06 | H062 | 126.4° | 30.0° |
| N27 | C02 | C01 | H013 | 179.3° | 90.0° |
| N27 | C02 | C01 | H012 | 60.7° | 150.0° |
| N27 | C02 | C01 | H011 | 59.3° | 30.0° |
| C26 | C07 | C06 | H061 | 32.2° | 65.0° |
| C26 | C07 | C06 | H062 | 87.1° | 55.0° |
| C26 | C07 | C08 | H082 | 160.6° | 177.5° |
| C26 | C07 | C08 | H081 | 81.2° | 62.4° |
| C07 | C26 | H261 | H262 | 118.7° | 119.9° |
| N25 | C12 | C13 | C22 | 0.4° | 0.0° |
| C12 | N25 | C24 | H241 | 180.0° | 179.9° |
| C22 | C13 | C14 | C19 | 179.9° | 179.0° |
| C13 | C22 | N21 | H211 | 179.8° | 180.0° |
| C14 | C19 | C18 | H181 | 179.8° | 179.7° |
| H181 | C18 | C19 | H191 | 0.1° | 0.4° |
| H102 | C10 | C09 | H091 | 53.8° | 60.9° |
| H102 | C10 | C09 | H092 | 65.3° | 59.2° |
| H101 | C10 | C09 | H091 | 173.2° | 59.1° |
| H101 | C10 | C09 | H092 | 54.1° | 179.2° |
| H013 | C01 | H012 | H011 | 120.0° | 120.0° |
| H061 | C06 | C07 | H071 | 77.9° | 174.9° |
| H062 | C06 | C07 | H071 | 162.8° | 65.1° |
| H071 | C07 | C08 | H082 | 46.3° | 57.6° |
| H071 | C07 | C08 | H081 | 164.4° | 177.7° |
| H071 | C07 | C26 | H261 | 54.8° | 179.2° |
| H071 | C07 | C26 | H262 | 174.0° | 59.3° |
| H082 | C08 | C09 | H091 | 41.5° | 62.5° |
| H082 | C08 | C09 | H092 | 77.6° | 57.5° |
| H081 | C08 | C09 | H091 | 159.7° | 57.6° |
| H081 | C08 | C09 | H092 | 40.6° | 177.7° |






