QIO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | sing | 1.43Å | 1.40Å | |
| O04 | C03 | doub | 1.21Å | 1.26Å | |
| O05 | C03 | sing | 1.34Å | 1.26Å | |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| C06 | C02 | sing | 1.53Å | 1.55Å | |
| C07 | C06 | sing | 1.53Å | 1.53Å | |
| C08 | C07 | sing | 1.53Å | 1.53Å | |
| C09 | C08 | sing | 1.53Å | 1.53Å | |
| N10 | C09 | sing | 1.47Å | 1.45Å | |
| C12 | C11 | doub | 1.40Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.47Å | 1.43Å | Aromatic |
| C14 | C13 | doub | 1.40Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| F19 | C16 | sing | 1.35Å | 1.36Å | |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| N20 | C14 | sing | 1.39Å | 1.33Å | Aromatic |
| C21 | N20 | sing | 1.37Å | 1.33Å | Aromatic |
| N22 | C21 | doub | 1.33Å | 1.33Å | Aromatic |
| C23 | N22 | sing | 1.32Å | 1.31Å | Aromatic |
| N24 | C23 | doub | 1.32Å | 1.32Å | Aromatic |
| C11 | N10 | sing | 1.38Å | 1.45Å | |
| C25 | N10 | sing | 1.47Å | 1.45Å | |
| C06 | C25 | sing | 1.53Å | 1.53Å | |
| C11 | N24 | sing | 1.33Å | 1.32Å | Aromatic |
| C12 | C21 | sing | 1.40Å | 1.38Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | 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 | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| N20 | H201 | sing | 0.97Å | 1.00Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å | |
| O05 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 111.0° | 109.5° |
| O01 | C02 | C06 | 110.7° | 109.4° |
| O01 | C02 | H021 | 108.2° | 109.5° |
| C02 | O01 | H011 | 109.5° | 114.0° |
| O04 | C03 | O05 | 119.7° | 120.0° |
| O04 | C03 | C02 | 119.8° | 120.0° |
| O05 | C03 | C02 | 120.4° | 120.0° |
| C03 | O05 | H1 | 109.5° | 117.0° |
| C03 | C02 | C06 | 113.5° | 109.5° |
| C03 | C02 | H021 | 106.7° | 109.5° |
| C02 | C06 | C07 | 108.6° | 109.5° |
| C02 | C06 | C25 | 116.0° | 109.5° |
| C06 | C02 | H021 | 106.4° | 109.5° |
| C02 | C06 | H061 | 107.6° | 109.5° |
| C06 | C07 | C08 | 114.5° | 109.2° |
| C07 | C06 | C25 | 108.6° | 109.3° |
| C07 | C06 | H061 | 107.9° | 109.5° |
| C06 | C07 | H071 | 108.2° | 109.5° |
| C06 | C07 | H072 | 108.2° | 109.5° |
| C07 | C08 | C09 | 114.1° | 109.3° |
| C08 | C07 | H071 | 108.2° | 109.5° |
| C08 | C07 | H072 | 108.2° | 109.6° |
| C07 | C08 | H081 | 108.3° | 109.5° |
| C07 | C08 | H082 | 108.3° | 109.5° |
| C08 | C09 | N10 | 115.7° | 109.5° |
| C09 | C08 | H081 | 108.3° | 109.5° |
| C09 | C08 | H082 | 108.3° | 109.6° |
| C08 | C09 | H091 | 107.9° | 109.5° |
| C08 | C09 | H092 | 107.9° | 109.4° |
| C09 | N10 | C11 | 115.6° | 111.0° |
| C09 | N10 | C25 | 116.7° | 111.2° |
| N10 | C09 | H091 | 107.9° | 109.5° |
| N10 | C09 | H092 | 107.9° | 109.4° |
| C11 | C12 | C13 | 136.4° | 134.6° |
| C12 | C11 | N10 | 119.1° | 120.8° |
| C12 | C11 | N24 | 120.2° | 118.4° |
| C11 | C12 | C21 | 117.4° | 118.8° |
| C12 | C13 | C14 | 105.8° | 106.3° |
| C13 | C12 | C21 | 106.1° | 106.6° |
| C12 | C13 | C18 | 134.7° | 133.7° |
| C13 | C14 | C15 | 120.4° | 119.3° |
| C13 | C14 | N20 | 108.7° | 108.3° |
| C14 | C13 | C18 | 119.5° | 120.1° |
| C15 | C16 | C17 | 120.0° | 120.5° |
| C15 | C16 | F19 | 119.6° | 119.7° |
| C16 | C15 | C14 | 120.3° | 120.1° |
| C16 | C15 | H151 | 119.8° | 120.0° |
| C18 | C17 | C16 | 120.0° | 120.2° |
| C17 | C18 | C13 | 119.8° | 119.8° |
| C17 | C18 | H181 | 120.1° | 120.1° |
| C18 | C17 | H171 | 120.0° | 119.9° |
| C17 | C16 | F19 | 120.4° | 119.8° |
| C16 | C17 | H171 | 120.0° | 119.9° |
| C15 | C14 | N20 | 130.8° | 132.4° |
| C14 | C15 | H151 | 119.8° | 120.0° |
| C14 | N20 | C21 | 110.5° | 110.4° |
| C14 | N20 | H201 | 124.8° | 124.8° |
| N20 | C21 | N22 | 131.7° | 133.1° |
| N20 | C21 | C12 | 108.9° | 108.4° |
| C21 | N20 | H201 | 124.7° | 124.9° |
| C21 | N22 | C23 | 120.7° | 120.8° |
| N22 | C21 | C12 | 119.4° | 118.4° |
| N22 | C23 | N24 | 122.8° | 122.6° |
| N22 | C23 | H231 | 118.6° | 118.7° |
| C23 | N24 | C11 | 119.4° | 121.0° |
| N24 | C23 | H231 | 118.6° | 118.7° |
| C11 | N10 | C25 | 115.4° | 111.0° |
| N10 | C11 | N24 | 120.7° | 120.8° |
| N10 | C25 | C06 | 115.1° | 109.6° |
| N10 | C25 | H251 | 108.1° | 109.5° |
| N10 | C25 | H252 | 108.1° | 109.5° |
| C25 | C06 | H061 | 107.8° | 109.6° |
| C06 | C25 | H251 | 108.0° | 109.5° |
| C06 | C25 | H252 | 108.0° | 109.4° |
| C13 | C18 | H181 | 120.1° | 120.1° |
| H071 | C07 | H072 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.5° | 109.5° |
| H091 | C09 | H092 | 109.5° | 109.5° |
| H251 | C25 | H252 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | O04 | 21.4° | 5.0° |
| O01 | C02 | C03 | O05 | 160.4° | 175.0° |
| O01 | C02 | C03 | C06 | 125.5° | 119.9° |
| O01 | C02 | C03 | H021 | 117.7° | 120.0° |
| O01 | C02 | C06 | H021 | 117.4° | 120.0° |
| O01 | C02 | C06 | C07 | 32.3° | 179.8° |
| O01 | C02 | C06 | C25 | 90.3° | 60.0° |
| O01 | C02 | C06 | H061 | 148.9° | 60.1° |
| O04 | C03 | O05 | C02 | 178.1° | 180.0° |
| O04 | C03 | C02 | C06 | 146.9° | 114.9° |
| O04 | C03 | C02 | H021 | 96.3° | 125.0° |
| O04 | C03 | O05 | H1 | 0.0° | 0.0° |
| O05 | C03 | C02 | C06 | 35.0° | 65.0° |
| O05 | C03 | C02 | H021 | 81.9° | 55.0° |
| C03 | C02 | C06 | H021 | 117.0° | 120.0° |
| C03 | C02 | C06 | C07 | 157.9° | 60.2° |
| C03 | C02 | C06 | C25 | 35.3° | 180.0° |
| C03 | C02 | C06 | H061 | 85.5° | 59.9° |
| C03 | C02 | O01 | H011 | 9.5° | 60.0° |
| C02 | C03 | O05 | H1 | 178.2° | 180.0° |
| C02 | C06 | C07 | C25 | 126.9° | 119.9° |
| C02 | C06 | C07 | H061 | 116.4° | 120.1° |
| C02 | C06 | C07 | C08 | 82.7° | 62.3° |
| C02 | C06 | C25 | N10 | 64.6° | 60.7° |
| C02 | C06 | C25 | H061 | 120.7° | 120.1° |
| C02 | C06 | C07 | H071 | 38.0° | 57.6° |
| C02 | C06 | C07 | H072 | 156.6° | 177.7° |
| C02 | C06 | C25 | H251 | 56.2° | 179.2° |
| C02 | C06 | C25 | H252 | 174.5° | 59.3° |
| C06 | C02 | O01 | H011 | 136.6° | 60.0° |
| C06 | C07 | C08 | H071 | 120.7° | 119.9° |
| C06 | C07 | C08 | H072 | 120.7° | 120.0° |
| C06 | C07 | C08 | C09 | 2.6° | 57.6° |
| C07 | C06 | C25 | N10 | 57.9° | 59.2° |
| C07 | C06 | C25 | H061 | 116.7° | 120.0° |
| C07 | C06 | C02 | H021 | 85.1° | 59.8° |
| C06 | C07 | H071 | H072 | 117.7° | 120.1° |
| C06 | C07 | C08 | H081 | 123.2° | 62.3° |
| C06 | C07 | C08 | H082 | 118.1° | 177.7° |
| C07 | C06 | C25 | H251 | 178.7° | 60.9° |
| C07 | C06 | C25 | H252 | 62.9° | 179.2° |
| C07 | C08 | C09 | H081 | 120.7° | 119.9° |
| C07 | C08 | C09 | H082 | 120.7° | 120.0° |
| C07 | C08 | C09 | N10 | 42.6° | 59.1° |
| C08 | C07 | C06 | C25 | 44.2° | 57.6° |
| C08 | C07 | C06 | H061 | 160.9° | 177.6° |
| C08 | C07 | H071 | H072 | 117.7° | 120.2° |
| C07 | C08 | H081 | H082 | 117.9° | 120.0° |
| C07 | C08 | C09 | H091 | 78.3° | 179.2° |
| C07 | C08 | C09 | H092 | 163.5° | 60.8° |
| C08 | C09 | N10 | H091 | 120.9° | 120.0° |
| C08 | C09 | N10 | H092 | 120.9° | 120.0° |
| C08 | C09 | N10 | C11 | 109.4° | 174.2° |
| C08 | C09 | N10 | C25 | 31.2° | 61.7° |
| C09 | C08 | C07 | H071 | 118.1° | 177.5° |
| C09 | C08 | C07 | H072 | 123.3° | 62.3° |
| C09 | C08 | H081 | H082 | 117.9° | 120.2° |
| C08 | C09 | H091 | H092 | 117.2° | 119.9° |
| C09 | N10 | C11 | C12 | 70.8° | 112.4° |
| C09 | N10 | C11 | C25 | 141.1° | 124.2° |
| C09 | N10 | C25 | C06 | 19.7° | 61.7° |
| C09 | N10 | C11 | N24 | 112.6° | 67.5° |
| N10 | C09 | C08 | H081 | 163.3° | 60.8° |
| N10 | C09 | C08 | H082 | 78.1° | 179.1° |
| N10 | C09 | H091 | H092 | 117.2° | 120.0° |
| C09 | N10 | C25 | H251 | 140.5° | 58.3° |
| C09 | N10 | C25 | H252 | 101.1° | 178.2° |
| C11 | C12 | C13 | C21 | 178.0° | 179.9° |
| C11 | C12 | C13 | C14 | 179.4° | 179.9° |
| C11 | C12 | C21 | N20 | 179.9° | 180.0° |
| C11 | C12 | C21 | N22 | 1.0° | 0.1° |
| C12 | C11 | N24 | C23 | 1.5° | 0.0° |
| C12 | C11 | N10 | N24 | 176.7° | 180.0° |
| C12 | C11 | N10 | C25 | 148.2° | 123.3° |
| C11 | C12 | C13 | C18 | 1.6° | 0.1° |
| C12 | C13 | C14 | C18 | 179.1° | 179.9° |
| C12 | C13 | C18 | C17 | 179.0° | 180.0° |
| C12 | C13 | C14 | C15 | 179.0° | 179.5° |
| C12 | C13 | C14 | N20 | 0.9° | 0.0° |
| C13 | C12 | C21 | N20 | 1.5° | 0.0° |
| C13 | C12 | C21 | N22 | 179.4° | 180.0° |
| C13 | C12 | C11 | N10 | 0.7° | 0.1° |
| C13 | C12 | C11 | N24 | 177.4° | 180.0° |
| C12 | C13 | C18 | H181 | 1.0° | 0.2° |
| C13 | C14 | C15 | C16 | 0.0° | 0.8° |
| C14 | C13 | C18 | C17 | 0.2° | 0.0° |
| C13 | C14 | C15 | N20 | 179.9° | 179.4° |
| C13 | C14 | N20 | C21 | 0.0° | 0.0° |
| C14 | C13 | C12 | C21 | 1.5° | 0.0° |
| C14 | C13 | C18 | H181 | 179.8° | 179.7° |
| C13 | C14 | C15 | H151 | 179.9° | 179.7° |
| C13 | C14 | N20 | H201 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.6° | 0.0° |
| C15 | C16 | C17 | F19 | 179.6° | 179.5° |
| C16 | C15 | C14 | H151 | 180.0° | 179.5° |
| C16 | C15 | C14 | N20 | 180.0° | 179.8° |
| C15 | C16 | C17 | H171 | 179.4° | 180.0° |
| C18 | C17 | C16 | H171 | 180.0° | 180.0° |
| C18 | C17 | C16 | F19 | 179.7° | 179.5° |
| C17 | C18 | C13 | H181 | 180.0° | 179.7° |
| C17 | C16 | C15 | C14 | 0.3° | 0.5° |
| C16 | C17 | C18 | C13 | 0.5° | 0.2° |
| C16 | C17 | C18 | H181 | 179.5° | 179.9° |
| C17 | C16 | C15 | H151 | 179.7° | 180.0° |
| F19 | C16 | C15 | C14 | 180.0° | 180.0° |
| F19 | C16 | C17 | H171 | 0.3° | 0.5° |
| F19 | C16 | C15 | H151 | 0.1° | 0.5° |
| C15 | C14 | N20 | C21 | 179.9° | 179.4° |
| C15 | C14 | C13 | C18 | 0.1° | 0.5° |
| C15 | C14 | N20 | H201 | 0.1° | 0.5° |
| C14 | N20 | C21 | H201 | 180.0° | 179.9° |
| C14 | N20 | C21 | N22 | 179.9° | 180.0° |
| C14 | N20 | C21 | C12 | 1.0° | 0.0° |
| N20 | C14 | C13 | C18 | 179.9° | 179.9° |
| N20 | C14 | C15 | H151 | 0.0° | 0.3° |
| N20 | C21 | N22 | C12 | 178.8° | 180.0° |
| N20 | C21 | N22 | C23 | 179.9° | 180.0° |
| C21 | N22 | C23 | N24 | 0.2° | 0.0° |
| C21 | N22 | C23 | H231 | 179.8° | 180.0° |
| N22 | C21 | N20 | H201 | 0.1° | 0.1° |
| N22 | C23 | N24 | H231 | 180.0° | 180.0° |
| N22 | C23 | N24 | C11 | 1.3° | 0.0° |
| C23 | N22 | C21 | C12 | 1.3° | 0.0° |
| C23 | N24 | C11 | N10 | 178.1° | 180.0° |
| C11 | N10 | C25 | C06 | 160.4° | 174.1° |
| N10 | C11 | C12 | C21 | 177.1° | 180.0° |
| C11 | N10 | C09 | H091 | 129.7° | 54.1° |
| C11 | N10 | C09 | H092 | 11.5° | 65.9° |
| C11 | N10 | C25 | H251 | 78.8° | 65.8° |
| C11 | N10 | C25 | H252 | 39.6° | 54.1° |
| N10 | C25 | C06 | H251 | 120.8° | 120.1° |
| N10 | C25 | C06 | H252 | 120.8° | 120.1° |
| C25 | N10 | C11 | N24 | 28.5° | 56.7° |
| N10 | C25 | C06 | H061 | 174.6° | 179.1° |
| C25 | N10 | C09 | H091 | 89.7° | 178.3° |
| C25 | N10 | C09 | H092 | 152.1° | 58.3° |
| N10 | C25 | H251 | H252 | 117.5° | 120.0° |
| C25 | C06 | C02 | H021 | 152.3° | 60.0° |
| C25 | C06 | C07 | H071 | 164.9° | 177.5° |
| C25 | C06 | C07 | H072 | 76.5° | 62.4° |
| C06 | C25 | H251 | H252 | 117.4° | 119.9° |
| N24 | C11 | C12 | C21 | 0.4° | 0.0° |
| C11 | N24 | C23 | H231 | 178.7° | 180.0° |
| C21 | C12 | C13 | C18 | 179.6° | 180.0° |
| C12 | C21 | N20 | H201 | 179.1° | 180.0° |
| C13 | C18 | C17 | H171 | 179.4° | 179.8° |
| H181 | C18 | C17 | H171 | 0.6° | 0.0° |
| H021 | C02 | C06 | H061 | 31.5° | 179.9° |
| H021 | C02 | O01 | H011 | 107.2° | 180.0° |
| H061 | C06 | C07 | H071 | 78.4° | 62.4° |
| H061 | C06 | C07 | H072 | 40.2° | 57.6° |
| H061 | C06 | C25 | H251 | 64.5° | 59.1° |
| H061 | C06 | C25 | H252 | 53.8° | 60.8° |
| H071 | C07 | C08 | H081 | 2.5° | 57.6° |
| H071 | C07 | C08 | H082 | 121.2° | 62.4° |
| H072 | C07 | C08 | H081 | 116.0° | 177.7° |
| H072 | C07 | C08 | H082 | 2.6° | 57.7° |
| H081 | C08 | C09 | H091 | 42.4° | 59.3° |
| H081 | C08 | C09 | H092 | 75.8° | 179.3° |
| H082 | C08 | C09 | H091 | 161.0° | 60.8° |
| H082 | C08 | C09 | H092 | 42.8° | 59.2° |
