QIR
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C02 | O01 | sing | 1.43Å | 1.39Å | |
O04 | C03 | doub | 1.21Å | 1.26Å | |
O05 | C03 | sing | 1.34Å | 1.26Å | |
C03 | C02 | sing | 1.51Å | 1.54Å | |
C06 | C02 | sing | 1.53Å | 1.58Å | |
C07 | C06 | sing | 1.53Å | 1.48Å | |
C08 | C07 | sing | 1.53Å | 1.49Å | |
C09 | C08 | sing | 1.53Å | 1.54Å | |
N10 | C09 | sing | 1.47Å | 1.48Å | |
C12 | C11 | doub | 1.40Å | 1.40Å | 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 | 1.34Å | 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 | 1.33Å | Aromatic |
C11 | N10 | sing | 1.38Å | 1.45Å | |
C25 | N10 | sing | 1.47Å | 1.48Å | |
C06 | C25 | sing | 1.53Å | 1.55Å | |
C11 | N24 | sing | 1.33Å | 1.33Å | Aromatic |
C12 | C21 | sing | 1.40Å | 1.38Å | Aromatic |
C13 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
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 | H092 | sing | 1.09Å | 1.10Å | |
C09 | H091 | sing | 1.09Å | 1.10Å | |
C15 | H151 | sing | 1.08Å | 1.08Å | |
C17 | H171 | sing | 1.08Å | 1.08Å | |
C18 | H181 | sing | 1.08Å | 1.08Å | |
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 | 108.7° | 109.5° |
O01 | C02 | C06 | 110.1° | 109.5° |
O01 | C02 | H021 | 106.7° | 109.5° |
C02 | O01 | H011 | 109.5° | 114.0° |
O04 | C03 | O05 | 117.5° | 120.0° |
O04 | C03 | C02 | 117.2° | 120.0° |
O05 | C03 | C02 | 125.3° | 120.0° |
C03 | O05 | H1 | 109.5° | 117.0° |
C03 | C02 | C06 | 120.8° | 109.5° |
C03 | C02 | H021 | 105.0° | 109.5° |
C02 | C06 | C07 | 112.7° | 109.5° |
C02 | C06 | C25 | 115.1° | 109.5° |
C06 | C02 | H021 | 104.6° | 109.4° |
C02 | C06 | H061 | 106.0° | 109.5° |
C06 | C07 | C08 | 112.6° | 109.2° |
C07 | C06 | C25 | 109.1° | 109.3° |
C07 | C06 | H061 | 107.1° | 109.5° |
C06 | C07 | H071 | 108.6° | 109.5° |
C06 | C07 | H072 | 108.7° | 109.5° |
C07 | C08 | C09 | 114.9° | 109.3° |
C08 | C07 | H071 | 108.7° | 109.5° |
C08 | C07 | H072 | 108.7° | 109.6° |
C07 | C08 | H081 | 108.1° | 109.5° |
C07 | C08 | H082 | 108.1° | 109.5° |
C08 | C09 | N10 | 113.9° | 109.5° |
C09 | C08 | H081 | 108.1° | 109.5° |
C09 | C08 | H082 | 108.1° | 109.5° |
C08 | C09 | H092 | 108.3° | 109.5° |
C08 | C09 | H091 | 108.3° | 109.5° |
C09 | N10 | C11 | 111.2° | 110.9° |
C09 | N10 | C25 | 113.7° | 111.2° |
N10 | C09 | H092 | 108.4° | 109.5° |
N10 | C09 | H091 | 108.4° | 109.4° |
C11 | C12 | C13 | 135.9° | 134.6° |
C12 | C11 | N10 | 117.1° | 120.8° |
C12 | C11 | N24 | 120.0° | 118.5° |
C11 | C12 | C21 | 118.2° | 118.8° |
C12 | C13 | C14 | 106.1° | 106.3° |
C13 | C12 | C21 | 106.0° | 106.6° |
C12 | C13 | C18 | 134.1° | 133.7° |
C13 | C14 | C15 | 120.1° | 119.4° |
C13 | C14 | N20 | 108.8° | 108.3° |
C14 | C13 | C18 | 119.8° | 120.0° |
C15 | C16 | C17 | 120.1° | 120.5° |
C15 | C16 | F19 | 119.5° | 119.7° |
C16 | C15 | C14 | 120.3° | 120.1° |
C16 | C15 | H151 | 119.9° | 120.0° |
C18 | C17 | C16 | 119.8° | 120.2° |
C17 | C18 | C13 | 119.8° | 119.8° |
C18 | C17 | H171 | 120.1° | 119.9° |
C17 | C18 | H181 | 120.1° | 120.1° |
C17 | C16 | F19 | 120.3° | 119.8° |
C16 | C17 | H171 | 120.1° | 119.9° |
C15 | C14 | N20 | 131.1° | 132.4° |
C14 | C15 | H151 | 119.8° | 120.0° |
C14 | N20 | C21 | 110.2° | 110.4° |
C14 | N20 | H201 | 124.9° | 124.8° |
N20 | C21 | N22 | 131.9° | 133.2° |
N20 | C21 | C12 | 109.0° | 108.4° |
C21 | N20 | H201 | 124.9° | 124.8° |
C21 | N22 | C23 | 120.7° | 120.8° |
N22 | C21 | C12 | 119.1° | 118.4° |
N22 | C23 | N24 | 122.9° | 122.7° |
N22 | C23 | H231 | 118.6° | 118.6° |
C23 | N24 | C11 | 119.2° | 120.9° |
N24 | C23 | H231 | 118.6° | 118.7° |
C11 | N10 | C25 | 117.1° | 111.0° |
N10 | C11 | N24 | 122.9° | 120.8° |
N10 | C25 | C06 | 111.1° | 109.5° |
N10 | C25 | H251 | 109.1° | 109.5° |
N10 | C25 | H252 | 109.1° | 109.5° |
C25 | C06 | H061 | 106.3° | 109.5° |
C06 | C25 | H251 | 109.0° | 109.5° |
C06 | C25 | H252 | 109.0° | 109.4° |
C13 | C18 | H181 | 120.1° | 120.1° |
H071 | C07 | H072 | 109.5° | 109.5° |
H081 | C08 | H082 | 109.5° | 109.5° |
H092 | C09 | H091 | 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 | 65.8° | 5.0° |
O01 | C02 | C03 | O05 | 114.7° | 175.0° |
O01 | C02 | C03 | C06 | 128.5° | 120.0° |
O01 | C02 | C03 | H021 | 113.9° | 120.0° |
O01 | C02 | C06 | H021 | 114.2° | 120.0° |
O01 | C02 | C06 | C07 | 137.1° | 54.2° |
O01 | C02 | C06 | C25 | 11.1° | 174.0° |
O01 | C02 | C06 | H061 | 106.1° | 65.8° |
O04 | C03 | O05 | C02 | 179.5° | 180.0° |
O04 | C03 | C02 | C06 | 165.6° | 115.0° |
O04 | C03 | C02 | H021 | 48.0° | 125.0° |
O04 | C03 | O05 | H1 | 0.0° | 0.0° |
O05 | C03 | C02 | C06 | 13.9° | 65.0° |
O05 | C03 | C02 | H021 | 131.5° | 55.0° |
C03 | C02 | C06 | H021 | 117.8° | 120.0° |
C03 | C02 | C06 | C07 | 9.2° | 174.3° |
C03 | C02 | C06 | C25 | 116.9° | 65.9° |
C03 | C02 | C06 | H061 | 126.0° | 54.2° |
C03 | C02 | O01 | H011 | 25.4° | 55.1° |
C02 | C03 | O05 | H1 | 179.5° | 180.0° |
C02 | C06 | C07 | C25 | 129.1° | 120.0° |
C02 | C06 | C07 | H061 | 116.2° | 120.1° |
C02 | C06 | C07 | C08 | 85.3° | 62.3° |
C02 | C06 | C25 | N10 | 61.4° | 60.7° |
C02 | C06 | C25 | H061 | 117.0° | 120.1° |
C02 | C06 | C07 | H071 | 35.1° | 57.6° |
C02 | C06 | C07 | H072 | 154.2° | 177.7° |
C02 | C06 | C25 | H251 | 58.9° | 179.2° |
C02 | C06 | C25 | H252 | 178.4° | 59.2° |
C06 | C02 | O01 | H011 | 159.8° | 64.9° |
C06 | C07 | C08 | H071 | 120.4° | 119.9° |
C06 | C07 | C08 | H072 | 120.5° | 120.0° |
C06 | C07 | C08 | C09 | 11.2° | 57.7° |
C07 | C06 | C25 | N10 | 66.5° | 59.2° |
C07 | C06 | C25 | H061 | 115.2° | 120.0° |
C07 | C06 | C02 | H021 | 108.7° | 65.8° |
C06 | C07 | H071 | H072 | 118.5° | 120.1° |
C06 | C07 | C08 | H081 | 132.0° | 62.3° |
C06 | C07 | C08 | H082 | 109.6° | 177.7° |
C07 | C06 | C25 | H251 | 173.3° | 60.9° |
C07 | C06 | C25 | H252 | 53.8° | 179.2° |
C07 | C08 | C09 | H081 | 120.8° | 120.0° |
C07 | C08 | C09 | H082 | 120.8° | 120.0° |
C07 | C08 | C09 | N10 | 50.6° | 59.2° |
C08 | C07 | C06 | C25 | 43.8° | 57.7° |
C08 | C07 | C06 | H061 | 158.5° | 177.7° |
C08 | C07 | H071 | H072 | 118.6° | 120.2° |
C07 | C08 | H081 | H082 | 117.5° | 120.1° |
C07 | C08 | C09 | H092 | 70.1° | 179.2° |
C07 | C08 | C09 | H091 | 171.3° | 60.8° |
C08 | C09 | N10 | H092 | 120.6° | 120.0° |
C08 | C09 | N10 | H091 | 120.7° | 120.0° |
C08 | C09 | N10 | C11 | 106.7° | 174.2° |
C08 | C09 | N10 | C25 | 28.1° | 61.8° |
C09 | C08 | C07 | H071 | 109.2° | 177.6° |
C09 | C08 | C07 | H072 | 131.7° | 62.3° |
C09 | C08 | H081 | H082 | 117.5° | 120.1° |
C08 | C09 | H092 | H091 | 117.9° | 120.0° |
C09 | N10 | C11 | C12 | 76.5° | 111.1° |
C09 | N10 | C11 | C25 | 133.1° | 124.2° |
C09 | N10 | C25 | C06 | 27.4° | 61.8° |
C09 | N10 | C11 | N24 | 103.3° | 69.3° |
N10 | C09 | C08 | H081 | 171.4° | 60.8° |
N10 | C09 | C08 | H082 | 70.2° | 179.2° |
N10 | C09 | H092 | H091 | 118.0° | 120.0° |
C09 | N10 | C25 | H251 | 147.6° | 58.3° |
C09 | N10 | C25 | H252 | 92.9° | 178.3° |
C11 | C12 | C13 | C21 | 179.6° | 180.0° |
C11 | C12 | C13 | C14 | 179.6° | 180.0° |
C11 | C12 | C21 | N20 | 179.7° | 180.0° |
C11 | C12 | C21 | N22 | 0.2° | 0.0° |
C12 | C11 | N24 | C23 | 0.4° | 0.5° |
C12 | C11 | N10 | N24 | 179.8° | 179.6° |
C12 | C11 | N10 | C25 | 150.4° | 124.7° |
C11 | C12 | C13 | C18 | 0.4° | 0.1° |
C12 | C13 | C14 | C18 | 180.0° | 179.9° |
C12 | C13 | C18 | C17 | 179.9° | 180.0° |
C12 | C13 | C14 | C15 | 179.9° | 180.0° |
C12 | C13 | C14 | N20 | 0.0° | 0.1° |
C13 | C12 | C21 | N20 | 0.0° | 0.0° |
C13 | C12 | C21 | N22 | 179.9° | 180.0° |
C13 | C12 | C11 | N10 | 0.2° | 0.1° |
C13 | C12 | C11 | N24 | 180.0° | 179.7° |
C12 | C13 | C18 | H181 | 0.1° | 0.1° |
C13 | C14 | C15 | C16 | 0.1° | 0.0° |
C14 | C13 | C18 | C17 | 0.1° | 0.1° |
C13 | C14 | C15 | N20 | 179.9° | 179.9° |
C13 | C14 | N20 | C21 | 0.1° | 0.1° |
C14 | C13 | C12 | C21 | 0.0° | 0.1° |
C13 | C14 | C15 | H151 | 180.0° | 179.9° |
C14 | C13 | C18 | H181 | 179.9° | 180.0° |
C13 | C14 | N20 | H201 | 179.9° | 180.0° |
C15 | C16 | C17 | C18 | 0.3° | 0.0° |
C15 | C16 | C17 | F19 | 179.8° | 179.9° |
C16 | C15 | C14 | H151 | 180.0° | 180.0° |
C16 | C15 | C14 | N20 | 180.0° | 179.9° |
C15 | C16 | C17 | H171 | 179.7° | 180.0° |
C18 | C17 | C16 | H171 | 180.0° | 180.0° |
C18 | C17 | C16 | F19 | 179.9° | 179.9° |
C17 | C18 | C13 | H181 | 180.0° | 179.9° |
C17 | C16 | C15 | C14 | 0.1° | 0.0° |
C16 | C17 | C18 | C13 | 0.3° | 0.0° |
C17 | C16 | C15 | H151 | 179.8° | 180.0° |
C16 | C17 | C18 | H181 | 179.7° | 180.0° |
F19 | C16 | C15 | C14 | 180.0° | 179.9° |
F19 | C16 | C15 | H151 | 0.0° | 0.1° |
F19 | C16 | C17 | H171 | 0.2° | 0.0° |
C15 | C14 | N20 | C21 | 179.9° | 180.0° |
C15 | C14 | C13 | C18 | 0.1° | 0.1° |
C15 | C14 | N20 | H201 | 0.1° | 0.1° |
C14 | N20 | C21 | H201 | 180.0° | 179.9° |
C14 | N20 | C21 | N22 | 179.9° | 180.0° |
C14 | N20 | C21 | C12 | 0.1° | 0.0° |
N20 | C14 | C13 | C18 | 180.0° | 180.0° |
N20 | C14 | C15 | H151 | 0.1° | 0.1° |
N20 | C21 | N22 | C12 | 179.8° | 180.0° |
N20 | C21 | N22 | C23 | 179.8° | 180.0° |
C21 | N22 | C23 | N24 | 0.0° | 0.2° |
C21 | N22 | C23 | H231 | 180.0° | 180.0° |
N22 | C21 | N20 | H201 | 0.1° | 0.1° |
N22 | C23 | N24 | H231 | 180.0° | 179.8° |
N22 | C23 | N24 | C11 | 0.2° | 0.5° |
C23 | N22 | C21 | C12 | 0.0° | 0.0° |
C23 | N24 | C11 | N10 | 179.8° | 179.8° |
C11 | N10 | C25 | C06 | 159.3° | 174.2° |
N10 | C11 | C12 | C21 | 179.8° | 179.9° |
C11 | N10 | C09 | H092 | 132.7° | 54.1° |
C11 | N10 | C09 | H091 | 14.0° | 65.8° |
C11 | N10 | C25 | H251 | 80.4° | 65.8° |
C11 | N10 | C25 | H252 | 39.1° | 54.2° |
N10 | C25 | C06 | H251 | 120.3° | 120.1° |
N10 | C25 | C06 | H252 | 120.3° | 120.0° |
C25 | N10 | C11 | N24 | 29.8° | 54.9° |
N10 | C25 | C06 | H061 | 178.4° | 179.2° |
C25 | N10 | C09 | H092 | 92.5° | 178.2° |
C25 | N10 | C09 | H091 | 148.8° | 58.2° |
N10 | C25 | H251 | H252 | 119.3° | 120.0° |
C25 | C06 | C02 | H021 | 125.3° | 54.0° |
C25 | C06 | C07 | H071 | 164.3° | 177.6° |
C25 | C06 | C07 | H072 | 76.7° | 62.3° |
C06 | C25 | H251 | H252 | 119.2° | 119.9° |
N24 | C11 | C12 | C21 | 0.4° | 0.3° |
C11 | N24 | C23 | H231 | 179.7° | 179.7° |
C21 | C12 | C13 | C18 | 180.0° | 180.0° |
C12 | C21 | N20 | H201 | 179.9° | 179.9° |
C13 | C18 | C17 | H171 | 179.7° | 180.0° |
H021 | C02 | C06 | H061 | 8.1° | 174.2° |
H021 | C02 | O01 | H011 | 87.3° | 175.1° |
H061 | C06 | C07 | H071 | 81.0° | 62.4° |
H061 | C06 | C07 | H072 | 38.0° | 57.6° |
H061 | C06 | C25 | H251 | 58.1° | 59.1° |
H061 | C06 | C25 | H252 | 61.4° | 60.8° |
H071 | C07 | C08 | H081 | 11.6° | 57.6° |
H071 | C07 | C08 | H082 | 130.0° | 62.5° |
H072 | C07 | C08 | H081 | 107.5° | 177.7° |
H072 | C07 | C08 | H082 | 10.9° | 57.7° |
H081 | C08 | C09 | H092 | 50.7° | 59.2° |
H081 | C08 | C09 | H091 | 68.0° | 179.2° |
H082 | C08 | C09 | H092 | 169.1° | 60.8° |
H082 | C08 | C09 | H091 | 50.5° | 59.2° |
H171 | C17 | C18 | H181 | 0.4° | 0.1° |