QYO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | sing | 1.43Å | 1.42Å | |
| C03 | C02 | sing | 1.54Å | 1.54Å | |
| C04 | C03 | sing | 1.55Å | 1.55Å | |
| C05 | C04 | sing | 1.55Å | 1.54Å | |
| C07 | N06 | sing | 1.38Å | 1.38Å | |
| C08 | C07 | sing | 1.40Å | 1.42Å | Aromatic |
| C09 | C08 | sing | 1.47Å | 1.45Å | Aromatic |
| C10 | C09 | doub | 1.40Å | 1.43Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.43Å | Aromatic |
| F15 | C12 | sing | 1.35Å | 1.33Å | |
| C11 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| N16 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | N16 | sing | 1.37Å | 1.42Å | Aromatic |
| N18 | C17 | sing | 1.33Å | 1.36Å | Aromatic |
| C19 | N18 | doub | 1.32Å | 1.35Å | Aromatic |
| N20 | C19 | sing | 1.32Å | 1.35Å | Aromatic |
| N06 | C05 | sing | 1.47Å | 1.46Å | |
| C21 | C05 | sing | 1.54Å | 1.57Å | |
| C02 | C21 | sing | 1.54Å | 1.51Å | |
| C07 | N20 | doub | 1.33Å | 1.38Å | Aromatic |
| C08 | C17 | doub | 1.40Å | 1.41Å | Aromatic |
| C09 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | 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 | 110.3° | 110.1° |
| O01 | C02 | C21 | 108.3° | 110.0° |
| O01 | C02 | H021 | 111.9° | 110.0° |
| C02 | O01 | H011 | 109.5° | 114.0° |
| C02 | C03 | C04 | 106.5° | 104.2° |
| C03 | C02 | C21 | 105.8° | 106.6° |
| C03 | C02 | H021 | 110.0° | 110.1° |
| C02 | C03 | H032 | 110.2° | 110.5° |
| C02 | C03 | H031 | 110.2° | 110.5° |
| C03 | C04 | C05 | 109.4° | 102.8° |
| C04 | C03 | H032 | 110.2° | 110.5° |
| C04 | C03 | H031 | 110.2° | 110.6° |
| C03 | C04 | H041 | 109.5° | 110.8° |
| C03 | C04 | H042 | 109.5° | 110.8° |
| C04 | C05 | N06 | 108.7° | 110.5° |
| C04 | C05 | C21 | 104.0° | 104.2° |
| C05 | C04 | H041 | 109.5° | 110.8° |
| C05 | C04 | H042 | 109.5° | 110.9° |
| C04 | C05 | H051 | 109.3° | 110.5° |
| N06 | C07 | C08 | 124.0° | 120.8° |
| C07 | N06 | C05 | 126.4° | 120.0° |
| N06 | C07 | N20 | 114.7° | 120.8° |
| C07 | N06 | H061 | 105.1° | 120.0° |
| C07 | C08 | C09 | 139.9° | 134.6° |
| C08 | C07 | N20 | 121.3° | 118.4° |
| C07 | C08 | C17 | 114.2° | 118.8° |
| C08 | C09 | C10 | 107.5° | 106.3° |
| C09 | C08 | C17 | 106.0° | 106.6° |
| C08 | C09 | C14 | 136.1° | 133.8° |
| C09 | C10 | C11 | 123.5° | 119.4° |
| C09 | C10 | N16 | 109.2° | 108.3° |
| C10 | C09 | C14 | 116.3° | 120.0° |
| C11 | C12 | C13 | 118.6° | 120.5° |
| C11 | C12 | F15 | 121.7° | 119.7° |
| C12 | C11 | C10 | 118.5° | 120.0° |
| C12 | C11 | H111 | 120.8° | 120.0° |
| C14 | C13 | C12 | 120.4° | 120.3° |
| C13 | C14 | C09 | 122.8° | 119.9° |
| C13 | C14 | H141 | 118.6° | 120.1° |
| C14 | C13 | H131 | 119.8° | 119.9° |
| C13 | C12 | F15 | 119.8° | 119.8° |
| C12 | C13 | H131 | 119.8° | 119.9° |
| C11 | C10 | N16 | 127.3° | 132.3° |
| C10 | C11 | H111 | 120.8° | 120.0° |
| C10 | N16 | C17 | 106.7° | 110.4° |
| C10 | N16 | H161 | 126.6° | 124.8° |
| N16 | C17 | N18 | 123.3° | 133.1° |
| N16 | C17 | C08 | 110.5° | 108.4° |
| C17 | N16 | H161 | 126.6° | 124.8° |
| C17 | N18 | C19 | 113.9° | 120.8° |
| N18 | C17 | C08 | 126.2° | 118.4° |
| N18 | C19 | N20 | 127.3° | 122.5° |
| N18 | C19 | H191 | 116.4° | 118.7° |
| C19 | N20 | C07 | 117.2° | 121.0° |
| N20 | C19 | H191 | 116.4° | 118.8° |
| N06 | C05 | C21 | 115.4° | 110.6° |
| N06 | C05 | H051 | 110.4° | 110.4° |
| C05 | N06 | H061 | 105.1° | 120.0° |
| C05 | C21 | C02 | 109.4° | 106.6° |
| C21 | C05 | H051 | 108.8° | 110.5° |
| C05 | C21 | H211 | 109.5° | 110.1° |
| C05 | C21 | H212 | 109.5° | 110.0° |
| C21 | C02 | H021 | 110.5° | 110.0° |
| C02 | C21 | H211 | 109.5° | 110.0° |
| C02 | C21 | H212 | 109.5° | 110.0° |
| C09 | C14 | H141 | 118.6° | 120.1° |
| H032 | C03 | H031 | 109.5° | 110.4° |
| H041 | C04 | H042 | 109.5° | 110.6° |
| H211 | C21 | H212 | 109.5° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C21 | 116.9° | 119.3° |
| O01 | C02 | C03 | H021 | 123.8° | 121.4° |
| O01 | C02 | C03 | C04 | 95.6° | 95.7° |
| O01 | C02 | C21 | C05 | 95.6° | 119.3° |
| O01 | C02 | C21 | H021 | 122.8° | 121.4° |
| O01 | C02 | C03 | H032 | 144.9° | 145.6° |
| O01 | C02 | C03 | H031 | 23.9° | 23.1° |
| O01 | C02 | C21 | H211 | 144.4° | 0.0° |
| O01 | C02 | C21 | H212 | 24.4° | 121.4° |
| C02 | C03 | C04 | H032 | 119.5° | 118.7° |
| C02 | C03 | C04 | H031 | 119.5° | 118.7° |
| C02 | C03 | C04 | C05 | 12.5° | 38.0° |
| C03 | C02 | C21 | C05 | 22.6° | 0.0° |
| C03 | C02 | C21 | H021 | 119.0° | 119.3° |
| C02 | C03 | H032 | H031 | 121.3° | 122.5° |
| C02 | C03 | C04 | H041 | 132.5° | 156.3° |
| C02 | C03 | C04 | H042 | 107.5° | 80.5° |
| C03 | C02 | C21 | H211 | 97.4° | 119.3° |
| C03 | C02 | C21 | H212 | 142.6° | 119.2° |
| C03 | C02 | O01 | H011 | 180.0° | 62.8° |
| C03 | C04 | C05 | H041 | 120.0° | 118.3° |
| C03 | C04 | C05 | H042 | 120.0° | 118.4° |
| C03 | C04 | C05 | N06 | 122.4° | 156.8° |
| C03 | C04 | C05 | C21 | 1.0° | 37.9° |
| C04 | C03 | C02 | C21 | 21.3° | 23.6° |
| C04 | C03 | C02 | H021 | 140.6° | 142.9° |
| C04 | C03 | H032 | H031 | 121.4° | 122.7° |
| C03 | C04 | H041 | H042 | 120.0° | 123.2° |
| C03 | C04 | C05 | H051 | 117.1° | 80.8° |
| C04 | C05 | N06 | C07 | 165.2° | 86.4° |
| C04 | C05 | N06 | C21 | 116.3° | 114.9° |
| C04 | C05 | N06 | H051 | 119.8° | 122.6° |
| C04 | C05 | C21 | H051 | 116.4° | 118.7° |
| C04 | C05 | C21 | C02 | 14.7° | 23.6° |
| C05 | C04 | C03 | H032 | 107.0° | 80.8° |
| C05 | C04 | C03 | H031 | 132.0° | 156.7° |
| C05 | C04 | H041 | H042 | 120.1° | 123.4° |
| C04 | C05 | C21 | H211 | 105.3° | 95.7° |
| C04 | C05 | C21 | H212 | 134.7° | 142.9° |
| C04 | C05 | N06 | H061 | 42.9° | 93.6° |
| N06 | C07 | C08 | N20 | 180.0° | 179.6° |
| N06 | C07 | C08 | C09 | 0.1° | 0.4° |
| N06 | C07 | N20 | C19 | 180.0° | 180.0° |
| C07 | N06 | C05 | H061 | 122.3° | 180.0° |
| C07 | N06 | C05 | C21 | 48.9° | 158.7° |
| N06 | C07 | C08 | C17 | 179.9° | 179.7° |
| C07 | N06 | C05 | H051 | 75.0° | 36.1° |
| C07 | C08 | C09 | C17 | 179.8° | 179.9° |
| C07 | C08 | C09 | C10 | 179.9° | 180.0° |
| C07 | C08 | C17 | N16 | 180.0° | 180.0° |
| C07 | C08 | C17 | N18 | 0.3° | 0.2° |
| C08 | C07 | N20 | C19 | 0.0° | 0.4° |
| C08 | C07 | N06 | C05 | 147.4° | 179.5° |
| C07 | C08 | C09 | C14 | 0.2° | 0.1° |
| C08 | C07 | N06 | H061 | 25.1° | 0.5° |
| C08 | C09 | C10 | C14 | 180.0° | 180.0° |
| C08 | C09 | C14 | C13 | 179.9° | 180.0° |
| C08 | C09 | C10 | C11 | 179.9° | 180.0° |
| C08 | C09 | C10 | N16 | 0.0° | 0.0° |
| C09 | C08 | C17 | N16 | 0.1° | 0.0° |
| C09 | C08 | C17 | N18 | 179.9° | 179.7° |
| C09 | C08 | C07 | N20 | 179.8° | 179.9° |
| C08 | C09 | C14 | H141 | 0.1° | 0.0° |
| C09 | C10 | C11 | C12 | 0.1° | 0.0° |
| C10 | C09 | C14 | C13 | 0.1° | 0.0° |
| C09 | C10 | C11 | N16 | 179.8° | 180.0° |
| C09 | C10 | N16 | C17 | 0.1° | 0.0° |
| C10 | C09 | C08 | C17 | 0.1° | 0.0° |
| C10 | C09 | C14 | H141 | 179.9° | 180.0° |
| C09 | C10 | C11 | H111 | 179.9° | 180.0° |
| C09 | C10 | N16 | H161 | 179.9° | 179.9° |
| C11 | C12 | C13 | C14 | 0.4° | 0.0° |
| C11 | C12 | C13 | F15 | 179.8° | 180.0° |
| C12 | C11 | C10 | H111 | 180.0° | 180.0° |
| C12 | C11 | C10 | N16 | 179.9° | 180.0° |
| C11 | C12 | C13 | H131 | 179.6° | 179.9° |
| C14 | C13 | C12 | H131 | 180.0° | 180.0° |
| C14 | C13 | C12 | F15 | 179.8° | 180.0° |
| C13 | C14 | C09 | H141 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.2° | 0.0° |
| C12 | C13 | C14 | C09 | 0.4° | 0.0° |
| C12 | C13 | C14 | H141 | 179.6° | 180.0° |
| C13 | C12 | C11 | H111 | 179.8° | 180.0° |
| F15 | C12 | C11 | C10 | 180.0° | 180.0° |
| F15 | C12 | C13 | H131 | 0.2° | 0.0° |
| F15 | C12 | C11 | H111 | 0.0° | 0.0° |
| C11 | C10 | N16 | C17 | 179.9° | 180.0° |
| C11 | C10 | C09 | C14 | 0.1° | 0.0° |
| C11 | C10 | N16 | H161 | 0.1° | 0.1° |
| C10 | N16 | C17 | H161 | 180.0° | 179.9° |
| C10 | N16 | C17 | N18 | 179.9° | 179.7° |
| C10 | N16 | C17 | C08 | 0.1° | 0.0° |
| N16 | C10 | C09 | C14 | 180.0° | 180.0° |
| N16 | C10 | C11 | H111 | 0.1° | 0.0° |
| N16 | C17 | N18 | C08 | 179.7° | 179.7° |
| N16 | C17 | N18 | C19 | 179.9° | 180.0° |
| C17 | N18 | C19 | N20 | 0.2° | 0.0° |
| C17 | N18 | C19 | H191 | 179.8° | 180.0° |
| N18 | C17 | N16 | H161 | 0.1° | 0.4° |
| N18 | C19 | N20 | H191 | 180.0° | 180.0° |
| N18 | C19 | N20 | C07 | 0.0° | 0.4° |
| C19 | N18 | C17 | C08 | 0.4° | 0.3° |
| N06 | C05 | C21 | H051 | 124.7° | 122.5° |
| N06 | C05 | C21 | C02 | 104.2° | 142.4° |
| C05 | N06 | C07 | N20 | 32.6° | 0.1° |
| N06 | C05 | C04 | H041 | 117.6° | 84.9° |
| N06 | C05 | C04 | H042 | 2.5° | 38.4° |
| N06 | C05 | C21 | H211 | 135.8° | 23.1° |
| N06 | C05 | C21 | H212 | 15.8° | 98.3° |
| C05 | C21 | C02 | H211 | 120.0° | 119.3° |
| C05 | C21 | C02 | H212 | 120.0° | 119.3° |
| C05 | C21 | C02 | H021 | 141.5° | 119.3° |
| C21 | C05 | C04 | H041 | 119.0° | 156.3° |
| C21 | C05 | C04 | H042 | 121.0° | 80.5° |
| C05 | C21 | H211 | H212 | 120.1° | 121.4° |
| C21 | C05 | N06 | H061 | 73.4° | 21.3° |
| C21 | C02 | C03 | H032 | 98.2° | 95.1° |
| C21 | C02 | C03 | H031 | 140.8° | 142.4° |
| C02 | C21 | C05 | H051 | 131.1° | 95.1° |
| C02 | C21 | H211 | H212 | 120.0° | 121.4° |
| C21 | C02 | O01 | H011 | 64.7° | 180.0° |
| N20 | C07 | C08 | C17 | 0.1° | 0.1° |
| C07 | N20 | C19 | H191 | 180.0° | 179.6° |
| N20 | C07 | N06 | H061 | 154.9° | 179.9° |
| C17 | C08 | C09 | C14 | 180.0° | 180.0° |
| C08 | C17 | N16 | H161 | 179.9° | 179.9° |
| C09 | C14 | C13 | H131 | 179.6° | 180.0° |
| H141 | C14 | C13 | H131 | 0.4° | 0.1° |
| H021 | C02 | C03 | H032 | 21.1° | 24.2° |
| H021 | C02 | C03 | H031 | 99.9° | 98.3° |
| H021 | C02 | C21 | H211 | 21.6° | 121.4° |
| H021 | C02 | C21 | H212 | 98.5° | 0.1° |
| H021 | C02 | O01 | H011 | 57.3° | 58.7° |
| H032 | C03 | C04 | H041 | 13.0° | 37.6° |
| H032 | C03 | C04 | H042 | 133.0° | 160.7° |
| H031 | C03 | C04 | H041 | 108.0° | 85.0° |
| H031 | C03 | C04 | H042 | 12.0° | 38.2° |
| H041 | C04 | C05 | H051 | 2.9° | 37.6° |
| H042 | C04 | C05 | H051 | 123.0° | 160.8° |
| H051 | C05 | C21 | H211 | 11.1° | 145.6° |
| H051 | C05 | C21 | H212 | 108.9° | 24.1° |
| H051 | C05 | N06 | H061 | 162.7° | 143.9° |
