QYU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | sing | 1.43Å | 1.39Å | |
| C03 | C02 | sing | 1.55Å | 1.56Å | |
| C04 | C03 | sing | 1.54Å | 1.49Å | |
| C05 | C04 | sing | 1.54Å | 1.55Å | |
| C07 | N06 | sing | 1.38Å | 1.41Å | |
| C08 | C07 | doub | 1.40Å | 1.46Å | Aromatic |
| C09 | C08 | sing | 1.47Å | 1.49Å | Aromatic |
| C10 | C09 | doub | 1.40Å | 1.43Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| F15 | C12 | sing | 1.35Å | 0.92Å | |
| C11 | C10 | sing | 1.39Å | 1.44Å | Aromatic |
| N16 | C10 | sing | 1.39Å | 1.43Å | Aromatic |
| C17 | N16 | sing | 1.37Å | 1.41Å | Aromatic |
| N18 | C17 | doub | 1.33Å | 1.41Å | Aromatic |
| C19 | N18 | sing | 1.32Å | 1.37Å | Aromatic |
| N20 | C19 | doub | 1.32Å | 1.38Å | Aromatic |
| N06 | C05 | sing | 1.46Å | 1.51Å | |
| C21 | C05 | sing | 1.54Å | 1.51Å | |
| C02 | C21 | sing | 1.55Å | 1.57Å | |
| C07 | N20 | sing | 1.33Å | 1.40Å | Aromatic |
| C08 | C17 | sing | 1.40Å | 1.44Å | Aromatic |
| C09 | C14 | sing | 1.39Å | 1.43Å | Aromatic |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | 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 | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å | |
| N16 | H161 | sing | 0.97Å | 1.00Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 109.4° | 110.8° |
| O01 | C02 | C21 | 109.4° | 110.8° |
| O01 | C02 | H021 | 112.8° | 110.7° |
| C02 | O01 | H011 | 109.5° | 114.1° |
| C02 | C03 | C04 | 104.8° | 104.2° |
| C03 | C02 | C21 | 104.6° | 102.8° |
| C03 | C02 | H021 | 110.2° | 110.9° |
| C02 | C03 | H031 | 110.6° | 110.5° |
| C02 | C03 | H032 | 110.6° | 110.5° |
| C03 | C04 | C05 | 105.8° | 106.6° |
| C04 | C03 | H031 | 110.6° | 110.5° |
| C04 | C03 | H032 | 110.7° | 110.5° |
| C03 | C04 | H042 | 110.4° | 110.0° |
| C03 | C04 | H041 | 110.4° | 110.1° |
| C04 | C05 | N06 | 116.3° | 110.0° |
| C04 | C05 | C21 | 103.1° | 106.6° |
| C05 | C04 | H042 | 110.4° | 110.0° |
| C05 | C04 | H041 | 110.4° | 110.1° |
| C04 | C05 | H051 | 108.4° | 110.0° |
| N06 | C07 | C08 | 123.4° | 120.8° |
| C07 | N06 | C05 | 127.0° | 120.0° |
| N06 | C07 | N20 | 117.2° | 120.8° |
| C07 | N06 | H061 | 104.9° | 120.0° |
| C07 | C08 | C09 | 137.8° | 134.6° |
| C08 | C07 | N20 | 119.4° | 118.4° |
| C07 | C08 | C17 | 116.2° | 118.8° |
| C08 | C09 | C10 | 107.9° | 106.3° |
| C09 | C08 | C17 | 106.0° | 106.6° |
| C08 | C09 | C14 | 134.8° | 133.7° |
| C09 | C10 | C11 | 121.4° | 119.3° |
| C09 | C10 | N16 | 107.1° | 108.3° |
| C10 | C09 | C14 | 117.2° | 120.1° |
| C11 | C12 | C13 | 122.1° | 120.5° |
| C11 | C12 | F15 | 119.9° | 119.8° |
| C12 | C11 | C10 | 118.3° | 120.1° |
| C12 | C11 | H111 | 120.8° | 120.0° |
| C14 | C13 | C12 | 118.2° | 120.2° |
| C13 | C14 | C09 | 122.8° | 119.8° |
| C14 | C13 | H131 | 120.9° | 119.9° |
| C13 | C14 | H141 | 118.6° | 120.0° |
| C13 | C12 | F15 | 118.0° | 119.7° |
| C12 | C13 | H131 | 120.9° | 119.9° |
| C11 | C10 | N16 | 131.6° | 132.4° |
| C10 | C11 | H111 | 120.9° | 119.9° |
| C10 | N16 | C17 | 110.5° | 110.4° |
| C10 | N16 | H161 | 124.7° | 124.8° |
| N16 | C17 | N18 | 127.6° | 133.2° |
| N16 | C17 | C08 | 108.5° | 108.4° |
| C17 | N16 | H161 | 124.8° | 124.8° |
| C17 | N18 | C19 | 115.5° | 120.8° |
| N18 | C17 | C08 | 123.8° | 118.4° |
| N18 | C19 | N20 | 125.4° | 122.6° |
| N18 | C19 | H191 | 117.3° | 118.7° |
| C19 | N20 | C07 | 119.6° | 120.9° |
| N20 | C19 | H191 | 117.3° | 118.7° |
| N06 | C05 | C21 | 110.9° | 110.1° |
| N06 | C05 | H051 | 108.9° | 110.0° |
| C05 | N06 | H061 | 105.0° | 120.0° |
| C05 | C21 | C02 | 107.7° | 104.2° |
| C21 | C05 | H051 | 108.9° | 110.0° |
| C05 | C21 | H212 | 109.9° | 110.4° |
| C05 | C21 | H211 | 109.9° | 110.5° |
| C21 | C02 | H021 | 110.1° | 110.7° |
| C02 | C21 | H212 | 109.9° | 110.5° |
| C02 | C21 | H211 | 109.9° | 110.5° |
| C09 | C14 | H141 | 118.6° | 120.1° |
| H031 | C03 | H032 | 109.5° | 110.4° |
| H042 | C04 | H041 | 109.5° | 110.0° |
| H212 | C21 | H211 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C21 | 117.2° | 118.3° |
| O01 | C02 | C03 | H021 | 124.5° | 123.3° |
| O01 | C02 | C03 | C04 | 137.8° | 156.3° |
| O01 | C02 | C21 | C05 | 114.8° | 156.3° |
| O01 | C02 | C21 | H021 | 124.5° | 123.2° |
| O01 | C02 | C03 | H031 | 18.5° | 37.6° |
| O01 | C02 | C03 | H032 | 103.0° | 85.0° |
| O01 | C02 | C21 | H212 | 4.9° | 85.1° |
| O01 | C02 | C21 | H211 | 125.5° | 37.6° |
| C02 | C03 | C04 | H031 | 119.3° | 118.7° |
| C02 | C03 | C04 | H032 | 119.3° | 118.7° |
| C02 | C03 | C04 | C05 | 35.7° | 23.6° |
| C03 | C02 | C21 | C05 | 2.3° | 37.9° |
| C03 | C02 | C21 | H021 | 118.4° | 118.5° |
| C02 | C03 | H031 | H032 | 122.2° | 122.6° |
| C02 | C03 | C04 | H042 | 155.2° | 142.9° |
| C02 | C03 | C04 | H041 | 83.7° | 95.7° |
| C03 | C02 | C21 | H212 | 122.0° | 156.6° |
| C03 | C02 | C21 | H211 | 117.4° | 80.7° |
| C03 | C02 | O01 | H011 | 180.0° | 66.7° |
| C03 | C04 | C05 | H042 | 119.4° | 119.3° |
| C03 | C04 | C05 | H041 | 119.4° | 119.4° |
| C03 | C04 | C05 | N06 | 84.6° | 119.3° |
| C03 | C04 | C05 | C21 | 37.0° | 0.0° |
| C04 | C03 | C02 | C21 | 20.6° | 37.9° |
| C04 | C03 | C02 | H021 | 97.7° | 80.4° |
| C04 | C03 | H031 | H032 | 122.2° | 122.6° |
| C03 | C04 | H042 | H041 | 121.7° | 121.4° |
| C03 | C04 | C05 | H051 | 152.4° | 119.3° |
| C04 | C05 | N06 | C07 | 145.0° | 86.5° |
| C04 | C05 | N06 | C21 | 117.4° | 117.2° |
| C04 | C05 | N06 | H051 | 122.7° | 121.4° |
| C04 | C05 | C21 | H051 | 115.0° | 119.3° |
| C04 | C05 | C21 | C02 | 23.2° | 23.6° |
| C05 | C04 | C03 | H031 | 83.5° | 95.1° |
| C05 | C04 | C03 | H032 | 155.0° | 142.4° |
| C05 | C04 | H042 | H041 | 121.7° | 121.4° |
| C04 | C05 | C21 | H212 | 142.9° | 142.3° |
| C04 | C05 | C21 | H211 | 96.5° | 95.1° |
| C04 | C05 | N06 | H061 | 22.6° | 93.6° |
| N06 | C07 | C08 | N20 | 177.9° | 179.8° |
| N06 | C07 | C08 | C09 | 1.8° | 0.0° |
| N06 | C07 | N20 | C19 | 178.9° | 179.8° |
| C07 | N06 | C05 | H061 | 122.3° | 179.9° |
| C07 | N06 | C05 | C21 | 97.6° | 156.3° |
| N06 | C07 | C08 | C17 | 178.8° | 180.0° |
| C07 | N06 | C05 | H051 | 22.2° | 34.9° |
| C07 | C08 | C09 | C17 | 179.4° | 180.0° |
| C07 | C08 | C09 | C10 | 179.4° | 179.9° |
| C07 | C08 | C17 | N16 | 179.6° | 180.0° |
| C07 | C08 | C17 | N18 | 0.4° | 0.0° |
| C08 | C07 | N20 | C19 | 0.9° | 0.4° |
| C08 | C07 | N06 | C05 | 115.1° | 179.7° |
| C07 | C08 | C09 | C14 | 0.5° | 0.0° |
| C08 | C07 | N06 | H061 | 122.6° | 0.2° |
| C08 | C09 | C10 | C14 | 179.9° | 180.0° |
| C08 | C09 | C14 | C13 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 179.8° | 180.0° |
| C08 | C09 | C10 | N16 | 0.1° | 0.0° |
| C09 | C08 | C17 | N16 | 0.0° | 0.0° |
| C09 | C08 | C17 | N18 | 180.0° | 180.0° |
| C09 | C08 | C07 | N20 | 179.7° | 179.8° |
| C08 | C09 | C14 | H141 | 0.0° | 0.0° |
| C09 | C10 | C11 | C12 | 0.2° | 0.1° |
| C10 | C09 | C14 | C13 | 0.1° | 0.1° |
| C09 | C10 | C11 | N16 | 179.7° | 179.9° |
| C09 | C10 | N16 | C17 | 0.1° | 0.0° |
| C10 | C09 | C08 | C17 | 0.1° | 0.0° |
| C09 | C10 | C11 | H111 | 179.8° | 180.0° |
| C10 | C09 | C14 | H141 | 179.9° | 179.9° |
| C09 | C10 | N16 | H161 | 179.9° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | F15 | 180.0° | 180.0° |
| C12 | C11 | C10 | H111 | 180.0° | 180.0° |
| C12 | C11 | C10 | N16 | 179.9° | 180.0° |
| C11 | C12 | C13 | H131 | 180.0° | 180.0° |
| C14 | C13 | C12 | H131 | 180.0° | 180.0° |
| C14 | C13 | C12 | F15 | 179.9° | 180.0° |
| C13 | C14 | C09 | H141 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.1° | 0.0° |
| C12 | C13 | C14 | C09 | 0.0° | 0.0° |
| C13 | C12 | C11 | H111 | 179.9° | 180.0° |
| C12 | C13 | C14 | H141 | 179.9° | 180.0° |
| F15 | C12 | C11 | C10 | 180.0° | 180.0° |
| F15 | C12 | C11 | H111 | 0.0° | 0.1° |
| F15 | C12 | C13 | H131 | 0.1° | 0.0° |
| C11 | C10 | N16 | C17 | 179.8° | 179.9° |
| C11 | C10 | C09 | C14 | 0.2° | 0.1° |
| C11 | C10 | N16 | H161 | 0.2° | 0.1° |
| C10 | N16 | C17 | H161 | 180.0° | 180.0° |
| C10 | N16 | C17 | N18 | 179.9° | 179.9° |
| C10 | N16 | C17 | C08 | 0.0° | 0.0° |
| N16 | C10 | C09 | C14 | 180.0° | 180.0° |
| N16 | C10 | C11 | H111 | 0.1° | 0.1° |
| N16 | C17 | N18 | C08 | 180.0° | 179.9° |
| N16 | C17 | N18 | C19 | 180.0° | 179.9° |
| C17 | N18 | C19 | N20 | 0.0° | 0.2° |
| C17 | N18 | C19 | H191 | 180.0° | 179.9° |
| N18 | C17 | N16 | H161 | 0.1° | 0.1° |
| N18 | C19 | N20 | H191 | 180.0° | 179.9° |
| N18 | C19 | N20 | C07 | 0.5° | 0.4° |
| C19 | N18 | C17 | C08 | 0.0° | 0.0° |
| N06 | C05 | C21 | H051 | 119.8° | 121.4° |
| N06 | C05 | C21 | C02 | 102.0° | 142.9° |
| C05 | N06 | C07 | N20 | 67.0° | 0.1° |
| N06 | C05 | C04 | H042 | 34.8° | 0.1° |
| N06 | C05 | C04 | H041 | 155.9° | 121.3° |
| N06 | C05 | C21 | H212 | 17.7° | 98.4° |
| N06 | C05 | C21 | H211 | 138.3° | 24.2° |
| C05 | C21 | C02 | H212 | 119.7° | 118.7° |
| C05 | C21 | C02 | H211 | 119.7° | 118.7° |
| C05 | C21 | C02 | H021 | 120.7° | 80.6° |
| C21 | C05 | C04 | H042 | 156.4° | 119.3° |
| C21 | C05 | C04 | H041 | 82.5° | 119.3° |
| C05 | C21 | H212 | H211 | 120.8° | 122.5° |
| C21 | C05 | N06 | H061 | 140.0° | 23.6° |
| C21 | C02 | C03 | H031 | 98.6° | 80.8° |
| C21 | C02 | C03 | H032 | 139.9° | 156.7° |
| C02 | C21 | C05 | H051 | 138.2° | 95.7° |
| C02 | C21 | H212 | H211 | 120.8° | 122.6° |
| C21 | C02 | O01 | H011 | 65.9° | 180.0° |
| N20 | C07 | C08 | C17 | 0.9° | 0.2° |
| C07 | N20 | C19 | H191 | 179.5° | 179.8° |
| N20 | C07 | N06 | H061 | 55.4° | 180.0° |
| C17 | C08 | C09 | C14 | 180.0° | 180.0° |
| C08 | C17 | N16 | H161 | 179.9° | 180.0° |
| C09 | C14 | C13 | H131 | 180.0° | 180.0° |
| H021 | C02 | C03 | H031 | 143.1° | 160.9° |
| H021 | C02 | C03 | H032 | 21.6° | 38.3° |
| H021 | C02 | C21 | H212 | 119.6° | 38.1° |
| H021 | C02 | C21 | H211 | 1.0° | 160.8° |
| H021 | C02 | O01 | H011 | 57.0° | 56.8° |
| H031 | C03 | C04 | H042 | 35.9° | 24.2° |
| H031 | C03 | C04 | H041 | 157.0° | 145.5° |
| H032 | C03 | C04 | H042 | 85.6° | 98.4° |
| H032 | C03 | C04 | H041 | 35.6° | 23.0° |
| H042 | C04 | C05 | H051 | 88.2° | 121.4° |
| H041 | C04 | C05 | H051 | 32.9° | 0.1° |
| H051 | C05 | C21 | H212 | 102.1° | 23.0° |
| H051 | C05 | C21 | H211 | 18.5° | 145.6° |
| H051 | C05 | N06 | H061 | 100.1° | 145.0° |
| H131 | C13 | C14 | H141 | 0.0° | 0.1° |
