QRI
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N02 | C01 | sing | 1.47Å | 1.44Å | |
C03 | N02 | sing | 1.35Å | 1.43Å | |
C05 | N04 | sing | 1.39Å | 1.43Å | |
C06 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
C07 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
C08 | C07 | doub | 1.40Å | 1.39Å | Aromatic |
C11 | N10 | sing | 1.46Å | 1.44Å | |
C12 | C11 | sing | 1.54Å | 1.52Å | |
O14 | C13 | doub | 1.21Å | 1.26Å | |
O15 | C13 | sing | 1.34Å | 1.26Å | |
C13 | C12 | sing | 1.51Å | 1.53Å | |
C16 | C12 | sing | 1.54Å | 1.50Å | |
C17 | C16 | sing | 1.51Å | 1.54Å | |
C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
O19 | C18 | sing | 1.36Å | 1.40Å | |
C20 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
C23 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
N10 | C09 | sing | 1.35Å | 1.45Å | |
O24 | C09 | doub | 1.22Å | 1.18Å | |
C09 | C08 | sing | 1.48Å | 1.52Å | |
C25 | C08 | sing | 1.40Å | 1.39Å | Aromatic |
C26 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
N04 | C03 | sing | 1.35Å | 1.44Å | |
O27 | C03 | doub | 1.22Å | 1.18Å | |
C05 | C26 | sing | 1.39Å | 1.38Å | Aromatic |
C11 | C23 | sing | 1.51Å | 1.54Å | |
C17 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
C01 | H012 | sing | 1.09Å | 1.10Å | |
C01 | H011 | sing | 1.09Å | 1.10Å | |
C01 | H013 | sing | 1.09Å | 1.10Å | |
C06 | H061 | sing | 1.08Å | 1.08Å | |
C07 | H071 | sing | 1.08Å | 1.08Å | |
C11 | H111 | sing | 1.09Å | 1.10Å | |
C12 | H121 | sing | 1.09Å | 1.10Å | |
C16 | H162 | sing | 1.09Å | 1.10Å | |
C16 | H161 | sing | 1.09Å | 1.10Å | |
C20 | H201 | sing | 1.08Å | 1.08Å | |
C21 | H211 | sing | 1.08Å | 1.08Å | |
C22 | H221 | sing | 1.08Å | 1.08Å | |
C25 | H251 | sing | 1.08Å | 1.08Å | |
C26 | H261 | sing | 1.08Å | 1.08Å | |
N02 | H021 | sing | 0.97Å | 1.00Å | |
N04 | H041 | sing | 0.97Å | 1.00Å | |
N10 | H101 | sing | 0.97Å | 1.00Å | |
O15 | H1 | sing | 0.97Å | 0.95Å | |
O19 | H191 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | N02 | C03 | 120.0° | 120.0° |
N02 | C01 | H012 | 109.5° | 109.5° |
N02 | C01 | H011 | 109.5° | 109.5° |
N02 | C01 | H013 | 109.5° | 109.4° |
C01 | N02 | H021 | 120.0° | 120.0° |
N02 | C03 | N04 | 113.3° | 120.0° |
N02 | C03 | O27 | 122.2° | 120.0° |
C03 | N02 | H021 | 120.0° | 120.0° |
N04 | C05 | C06 | 123.3° | 119.9° |
C05 | N04 | C03 | 124.3° | 120.0° |
N04 | C05 | C26 | 114.6° | 119.9° |
C05 | N04 | H041 | 117.8° | 120.0° |
C05 | C06 | C07 | 118.4° | 120.1° |
C06 | C05 | C26 | 121.7° | 120.2° |
C05 | C06 | H061 | 120.8° | 120.0° |
C06 | C07 | C08 | 120.1° | 119.9° |
C07 | C06 | H061 | 120.8° | 119.9° |
C06 | C07 | H071 | 120.0° | 120.1° |
C07 | C08 | C09 | 119.0° | 120.1° |
C07 | C08 | C25 | 120.9° | 119.9° |
C08 | C07 | H071 | 119.9° | 120.1° |
N10 | C11 | C12 | 114.9° | 110.3° |
C11 | N10 | C09 | 118.5° | 120.0° |
N10 | C11 | C23 | 112.4° | 110.3° |
N10 | C11 | H111 | 109.6° | 110.3° |
C11 | N10 | H101 | 120.7° | 120.0° |
C11 | C12 | C13 | 110.4° | 110.8° |
C11 | C12 | C16 | 104.6° | 102.4° |
C12 | C11 | C23 | 102.9° | 105.2° |
C12 | C11 | H111 | 108.5° | 110.4° |
C11 | C12 | H121 | 109.5° | 110.9° |
O14 | C13 | O15 | 120.0° | 120.0° |
O14 | C13 | C12 | 119.5° | 120.0° |
O15 | C13 | C12 | 120.5° | 120.0° |
C13 | O15 | H1 | 109.5° | 117.0° |
C13 | C12 | C16 | 113.1° | 111.0° |
C13 | C12 | H121 | 109.4° | 110.7° |
C12 | C16 | C17 | 102.8° | 105.2° |
C16 | C12 | H121 | 109.8° | 110.8° |
C12 | C16 | H162 | 111.1° | 110.3° |
C12 | C16 | H161 | 111.1° | 110.3° |
C16 | C17 | C18 | 131.3° | 130.5° |
C16 | C17 | C23 | 109.6° | 109.8° |
C17 | C16 | H162 | 111.1° | 110.3° |
C17 | C16 | H161 | 111.1° | 110.4° |
C17 | C18 | O19 | 121.4° | 119.9° |
C17 | C18 | C20 | 119.5° | 120.1° |
C18 | C17 | C23 | 119.1° | 119.8° |
O19 | C18 | C20 | 119.1° | 120.0° |
C18 | O19 | H191 | 109.5° | 114.0° |
C18 | C20 | C21 | 121.4° | 119.9° |
C18 | C20 | H201 | 119.3° | 120.1° |
C20 | C21 | C22 | 119.4° | 120.0° |
C21 | C20 | H201 | 119.3° | 120.0° |
C20 | C21 | H211 | 120.3° | 120.0° |
C21 | C22 | C23 | 119.7° | 120.4° |
C22 | C21 | H211 | 120.3° | 120.0° |
C21 | C22 | H221 | 120.2° | 119.8° |
C22 | C23 | C11 | 130.7° | 130.4° |
C22 | C23 | C17 | 120.9° | 119.9° |
C23 | C22 | H221 | 120.2° | 119.9° |
N10 | C09 | O24 | 121.1° | 120.0° |
N10 | C09 | C08 | 118.3° | 120.0° |
C09 | N10 | H101 | 120.8° | 120.0° |
O24 | C09 | C08 | 120.5° | 119.9° |
C09 | C08 | C25 | 120.0° | 120.1° |
C08 | C25 | C26 | 119.3° | 119.9° |
C08 | C25 | H251 | 120.3° | 120.1° |
C25 | C26 | C05 | 119.6° | 120.1° |
C26 | C25 | H251 | 120.4° | 120.0° |
C25 | C26 | H261 | 120.2° | 120.0° |
N04 | C03 | O27 | 124.5° | 120.0° |
C03 | N04 | H041 | 117.8° | 119.9° |
C05 | C26 | H261 | 120.2° | 120.0° |
C11 | C23 | C17 | 108.4° | 109.7° |
C23 | C11 | H111 | 108.2° | 110.3° |
H012 | C01 | H011 | 109.5° | 109.5° |
H012 | C01 | H013 | 109.5° | 109.5° |
H011 | C01 | H013 | 109.5° | 109.5° |
H162 | C16 | H161 | 109.5° | 110.2° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | N02 | C03 | H021 | 180.0° | 180.0° |
C01 | N02 | C03 | N04 | 178.6° | 180.0° |
C01 | N02 | C03 | O27 | 0.8° | 0.0° |
N02 | C01 | H012 | H011 | 120.0° | 120.0° |
N02 | C01 | H012 | H013 | 120.0° | 120.0° |
N02 | C01 | H011 | H013 | 120.0° | 120.0° |
N02 | C03 | N04 | C05 | 176.0° | 175.4° |
N02 | C03 | N04 | O27 | 177.7° | 180.0° |
C03 | N02 | C01 | H012 | 180.0° | 60.0° |
C03 | N02 | C01 | H011 | 60.0° | 180.0° |
C03 | N02 | C01 | H013 | 60.0° | 60.1° |
N02 | C03 | N04 | H041 | 4.0° | 4.6° |
N04 | C05 | C06 | C26 | 173.5° | 179.7° |
N04 | C05 | C06 | C07 | 176.5° | 180.0° |
N04 | C05 | C26 | C25 | 176.9° | 179.7° |
C05 | N04 | C03 | H041 | 180.0° | 180.0° |
C05 | N04 | C03 | O27 | 6.3° | 4.6° |
N04 | C05 | C06 | H061 | 3.5° | 0.0° |
N04 | C05 | C26 | H261 | 3.1° | 0.0° |
C05 | C06 | C07 | H061 | 180.0° | 180.0° |
C05 | C06 | C07 | C08 | 0.7° | 0.0° |
C06 | C05 | C26 | C25 | 2.9° | 0.6° |
C06 | C05 | N04 | C03 | 0.1° | 35.4° |
C05 | C06 | C07 | H071 | 179.3° | 180.0° |
C06 | C05 | C26 | H261 | 177.1° | 179.7° |
C06 | C05 | N04 | H041 | 179.9° | 144.6° |
C06 | C07 | C08 | H071 | 180.0° | 179.9° |
C06 | C07 | C08 | C09 | 178.0° | 180.0° |
C06 | C07 | C08 | C25 | 1.6° | 0.0° |
C07 | C06 | C05 | C26 | 3.0° | 0.3° |
C07 | C08 | C09 | N10 | 163.5° | 180.0° |
C07 | C08 | C09 | O24 | 12.5° | 0.0° |
C07 | C08 | C09 | C25 | 176.4° | 180.0° |
C07 | C08 | C25 | C26 | 1.8° | 0.3° |
C08 | C07 | C06 | H061 | 179.3° | 180.0° |
C07 | C08 | C25 | H251 | 178.3° | 180.0° |
N10 | C11 | C12 | C23 | 122.4° | 118.9° |
N10 | C11 | C12 | H111 | 123.1° | 122.2° |
N10 | C11 | C12 | C13 | 32.2° | 25.8° |
N10 | C11 | C12 | C16 | 89.7° | 92.6° |
N10 | C11 | C23 | C22 | 77.1° | 78.2° |
C11 | N10 | C09 | H101 | 180.0° | 180.0° |
C11 | N10 | C09 | O24 | 0.8° | 0.0° |
C11 | N10 | C09 | C08 | 176.7° | 180.0° |
N10 | C11 | C23 | H111 | 121.1° | 122.1° |
N10 | C11 | C23 | C17 | 104.2° | 101.7° |
N10 | C11 | C12 | H121 | 152.7° | 149.2° |
C11 | C12 | C13 | O14 | 74.4° | 95.0° |
C11 | C12 | C13 | O15 | 105.3° | 85.0° |
C11 | C12 | C13 | C16 | 116.8° | 113.0° |
C11 | C12 | C13 | H121 | 120.5° | 123.4° |
C11 | C12 | C16 | H121 | 117.4° | 118.3° |
C11 | C12 | C16 | C17 | 32.9° | 26.4° |
C12 | C11 | C23 | C22 | 158.8° | 162.8° |
C12 | C11 | N10 | C09 | 177.0° | 152.9° |
C12 | C11 | C23 | H111 | 114.7° | 119.0° |
C12 | C11 | C23 | C17 | 19.9° | 17.2° |
C11 | C12 | C16 | H162 | 86.0° | 92.6° |
C11 | C12 | C16 | H161 | 151.8° | 145.4° |
C12 | C11 | N10 | H101 | 3.0° | 27.1° |
O14 | C13 | O15 | C12 | 179.7° | 180.0° |
O14 | C13 | C12 | C16 | 168.8° | 18.0° |
O14 | C13 | C12 | H121 | 46.1° | 141.6° |
O14 | C13 | O15 | H1 | 0.0° | 0.1° |
O15 | C13 | C12 | C16 | 11.5° | 162.0° |
O15 | C13 | C12 | H121 | 134.2° | 38.5° |
C13 | C12 | C16 | H121 | 122.4° | 123.5° |
C13 | C12 | C16 | C17 | 153.1° | 144.6° |
C13 | C12 | C11 | C23 | 154.7° | 144.8° |
C13 | C12 | C11 | H111 | 90.8° | 96.3° |
C13 | C12 | C16 | H162 | 34.2° | 25.7° |
C13 | C12 | C16 | H161 | 88.0° | 96.3° |
C12 | C13 | O15 | H1 | 179.7° | 180.0° |
C12 | C16 | C17 | H162 | 118.9° | 119.0° |
C12 | C16 | C17 | H161 | 118.9° | 119.0° |
C12 | C16 | C17 | C18 | 158.7° | 162.8° |
C16 | C12 | C11 | C23 | 32.7° | 26.4° |
C12 | C16 | C17 | C23 | 21.1° | 17.2° |
C16 | C12 | C11 | H111 | 147.2° | 145.3° |
C12 | C16 | H162 | H161 | 123.1° | 122.0° |
C16 | C17 | C18 | C23 | 179.8° | 180.0° |
C16 | C17 | C18 | O19 | 0.3° | 0.0° |
C16 | C17 | C18 | C20 | 179.7° | 180.0° |
C16 | C17 | C23 | C22 | 179.4° | 180.0° |
C16 | C17 | C23 | C11 | 0.6° | 0.0° |
C17 | C16 | C12 | H121 | 84.5° | 91.9° |
C17 | C16 | H162 | H161 | 123.1° | 122.1° |
C17 | C18 | O19 | C20 | 180.0° | 179.9° |
C17 | C18 | C20 | C21 | 0.1° | 0.1° |
C18 | C17 | C23 | C22 | 0.4° | 0.0° |
C18 | C17 | C23 | C11 | 179.3° | 180.0° |
C18 | C17 | C16 | H162 | 82.4° | 78.2° |
C18 | C17 | C16 | H161 | 39.8° | 43.8° |
C17 | C18 | C20 | H201 | 179.8° | 180.0° |
C17 | C18 | O19 | H191 | 180.0° | 90.0° |
O19 | C18 | C20 | C21 | 179.9° | 180.0° |
O19 | C18 | C17 | C23 | 179.9° | 180.0° |
O19 | C18 | C20 | H201 | 0.1° | 0.0° |
C18 | C20 | C21 | H201 | 180.0° | 180.0° |
C18 | C20 | C21 | C22 | 0.1° | 0.0° |
C20 | C18 | C17 | C23 | 0.0° | 0.1° |
C18 | C20 | C21 | H211 | 180.0° | 180.0° |
C20 | C18 | O19 | H191 | 0.0° | 90.1° |
C20 | C21 | C22 | H211 | 180.0° | 180.0° |
C20 | C21 | C22 | C23 | 0.4° | 0.0° |
C20 | C21 | C22 | H221 | 179.6° | 180.0° |
C21 | C22 | C23 | H221 | 180.0° | 180.0° |
C21 | C22 | C23 | C11 | 179.2° | 179.9° |
C21 | C22 | C23 | C17 | 0.6° | 0.0° |
C22 | C21 | C20 | H201 | 180.0° | 180.0° |
C22 | C23 | C11 | C17 | 178.7° | 179.9° |
C22 | C23 | C11 | H111 | 44.0° | 43.9° |
C23 | C22 | C21 | H211 | 179.6° | 179.9° |
N10 | C09 | O24 | C08 | 175.8° | 180.0° |
N10 | C09 | C08 | C25 | 12.9° | 0.0° |
C09 | N10 | C11 | C23 | 65.9° | 91.4° |
C09 | N10 | C11 | H111 | 54.5° | 30.7° |
O24 | C09 | C08 | C25 | 171.2° | 180.0° |
O24 | C09 | N10 | H101 | 179.2° | 180.0° |
C09 | C08 | C25 | C26 | 178.1° | 179.7° |
C09 | C08 | C07 | H071 | 2.1° | 0.1° |
C09 | C08 | C25 | H251 | 2.0° | 0.0° |
C08 | C09 | N10 | H101 | 3.3° | 0.0° |
C08 | C25 | C26 | H251 | 180.0° | 179.6° |
C08 | C25 | C26 | C05 | 0.5° | 0.6° |
C25 | C08 | C07 | H071 | 178.4° | 179.9° |
C08 | C25 | C26 | H261 | 179.6° | 179.7° |
C25 | C26 | C05 | H261 | 180.0° | 179.7° |
C03 | N04 | C05 | C26 | 173.8° | 144.9° |
N04 | C03 | N02 | H021 | 1.4° | 0.0° |
O27 | C03 | N02 | H021 | 179.2° | 180.0° |
O27 | C03 | N04 | H041 | 173.7° | 175.4° |
C26 | C05 | C06 | H061 | 177.0° | 179.7° |
C05 | C26 | C25 | H251 | 179.5° | 179.7° |
C26 | C05 | N04 | H041 | 6.2° | 35.1° |
C23 | C11 | C12 | H121 | 84.9° | 91.9° |
C11 | C23 | C22 | H221 | 0.8° | 0.1° |
C23 | C11 | N10 | H101 | 114.1° | 88.7° |
C17 | C23 | C11 | H111 | 134.7° | 136.2° |
C23 | C17 | C16 | H162 | 97.8° | 101.8° |
C23 | C17 | C16 | H161 | 140.0° | 136.2° |
C17 | C23 | C22 | H221 | 179.4° | 180.0° |
H012 | C01 | H011 | H013 | 120.0° | 120.0° |
H012 | C01 | N02 | H021 | 0.0° | 120.0° |
H011 | C01 | N02 | H021 | 120.0° | 0.0° |
H013 | C01 | N02 | H021 | 120.0° | 120.0° |
H061 | C06 | C07 | H071 | 0.7° | 0.0° |
H111 | C11 | C12 | H121 | 29.6° | 27.0° |
H111 | C11 | N10 | H101 | 125.5° | 149.3° |
H121 | C12 | C16 | H162 | 156.6° | 149.1° |
H121 | C12 | C16 | H161 | 34.5° | 27.2° |
H201 | C20 | C21 | H211 | 0.0° | 0.0° |
H211 | C21 | C22 | H221 | 0.4° | 0.0° |
H251 | C25 | C26 | H261 | 0.5° | 0.1° |