QRC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | C01 | sing | 1.46Å | 1.44Å | |
| C03 | N02 | sing | 1.35Å | 1.43Å | |
| C05 | N04 | sing | 1.39Å | 1.43Å | |
| C06 | C05 | doub | 1.39Å | 1.38Å | 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 | 1.48Å | |
| O14 | C13 | doub | 1.21Å | 1.26Å | |
| O15 | C13 | sing | 1.34Å | 1.27Å | |
| 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 | 1.38Å | Aromatic |
| O19 | C18 | sing | 1.36Å | 1.40Å | |
| C20 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| N10 | C09 | sing | 1.35Å | 1.44Å | |
| O24 | C09 | doub | 1.22Å | 1.19Å | |
| C09 | C08 | sing | 1.48Å | 1.51Å | |
| C25 | C08 | sing | 1.40Å | 1.38Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| N04 | C03 | sing | 1.35Å | 1.44Å | |
| O27 | C03 | doub | 1.22Å | 1.19Å | |
| C05 | C26 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C23 | sing | 1.51Å | 1.54Å | |
| C17 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | 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 | |
| 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 | H011 | 109.5° | 109.5° |
| N02 | C01 | H012 | 109.4° | 109.5° |
| N02 | C01 | H013 | 109.5° | 109.5° |
| C01 | N02 | H021 | 120.0° | 120.0° |
| N02 | C03 | N04 | 113.2° | 120.0° |
| N02 | C03 | O27 | 122.1° | 120.0° |
| C03 | N02 | H021 | 120.0° | 120.0° |
| N04 | C05 | C06 | 114.7° | 120.0° |
| C05 | N04 | C03 | 124.2° | 120.0° |
| N04 | C05 | C26 | 122.9° | 119.9° |
| C05 | N04 | H041 | 117.9° | 120.0° |
| C05 | C06 | C07 | 119.5° | 120.1° |
| C06 | C05 | C26 | 121.9° | 120.2° |
| C05 | C06 | H061 | 120.2° | 119.9° |
| C06 | C07 | C08 | 118.7° | 119.9° |
| C07 | C06 | H061 | 120.3° | 120.0° |
| C06 | C07 | H071 | 120.6° | 120.0° |
| C07 | C08 | C09 | 120.1° | 120.1° |
| C07 | C08 | C25 | 121.6° | 119.9° |
| C08 | C07 | H071 | 120.6° | 120.0° |
| N10 | C11 | C12 | 108.6° | 110.3° |
| C11 | N10 | C09 | 117.4° | 120.0° |
| N10 | C11 | C23 | 119.2° | 110.3° |
| N10 | C11 | H111 | 108.4° | 110.3° |
| C11 | N10 | H101 | 121.3° | 120.0° |
| C11 | C12 | C13 | 113.2° | 110.8° |
| C11 | C12 | C16 | 104.3° | 102.4° |
| C12 | C11 | C23 | 105.0° | 105.2° |
| C11 | C12 | H121 | 109.4° | 111.0° |
| C12 | C11 | H111 | 107.9° | 110.3° |
| O14 | C13 | O15 | 121.0° | 120.1° |
| O14 | C13 | C12 | 117.6° | 120.0° |
| O15 | C13 | C12 | 121.3° | 120.0° |
| C13 | O15 | H1 | 109.5° | 117.0° |
| C13 | C12 | C16 | 112.0° | 110.8° |
| C13 | C12 | H121 | 108.7° | 110.7° |
| C12 | C16 | C17 | 103.6° | 105.2° |
| C12 | C16 | H161 | 110.9° | 110.4° |
| C12 | C16 | H162 | 110.9° | 110.3° |
| C16 | C12 | H121 | 109.1° | 110.9° |
| C16 | C17 | C18 | 128.7° | 130.4° |
| C16 | C17 | C23 | 109.7° | 109.8° |
| C17 | C16 | H161 | 110.9° | 110.3° |
| C17 | C16 | H162 | 110.9° | 110.4° |
| C17 | C18 | O19 | 117.3° | 119.9° |
| C17 | C18 | C20 | 119.3° | 120.1° |
| C18 | C17 | C23 | 121.6° | 119.8° |
| O19 | C18 | C20 | 123.4° | 120.0° |
| C18 | O19 | H191 | 109.5° | 114.0° |
| C18 | C20 | C21 | 120.0° | 119.9° |
| C18 | C20 | H201 | 120.0° | 120.1° |
| C20 | C21 | C22 | 120.5° | 120.0° |
| C21 | C20 | H201 | 120.0° | 120.1° |
| C20 | C21 | H211 | 119.7° | 120.0° |
| C21 | C22 | C23 | 119.4° | 120.3° |
| C22 | C21 | H211 | 119.7° | 120.0° |
| C21 | C22 | H221 | 120.3° | 119.8° |
| C22 | C23 | C11 | 134.0° | 130.3° |
| C22 | C23 | C17 | 119.2° | 119.9° |
| C23 | C22 | H221 | 120.3° | 119.9° |
| N10 | C09 | O24 | 121.2° | 120.0° |
| N10 | C09 | C08 | 116.1° | 120.0° |
| C09 | N10 | H101 | 121.3° | 120.0° |
| O24 | C09 | C08 | 122.3° | 120.0° |
| C09 | C08 | C25 | 118.1° | 120.1° |
| C08 | C25 | C26 | 119.7° | 119.9° |
| C08 | C25 | H251 | 120.2° | 120.1° |
| C25 | C26 | C05 | 118.4° | 120.1° |
| C26 | C25 | H251 | 120.1° | 120.1° |
| C25 | C26 | H261 | 120.8° | 119.9° |
| N04 | C03 | O27 | 124.6° | 120.0° |
| C03 | N04 | H041 | 117.9° | 120.0° |
| C05 | C26 | H261 | 120.8° | 120.0° |
| C11 | C23 | C17 | 106.7° | 109.7° |
| C23 | C11 | H111 | 107.2° | 110.4° |
| H161 | C16 | H162 | 109.5° | 110.3° |
| H011 | C01 | H012 | 109.5° | 109.4° |
| H011 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.4° |
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 | 178.5° | 180.0° |
| C01 | N02 | C03 | O27 | 1.0° | 0.0° |
| N02 | C01 | H011 | H012 | 120.0° | 120.1° |
| N02 | C01 | H011 | H013 | 120.0° | 120.0° |
| N02 | C01 | H012 | H013 | 120.0° | 120.0° |
| N02 | C03 | N04 | C05 | 175.6° | 174.8° |
| N02 | C03 | N04 | O27 | 177.4° | 180.0° |
| C03 | N02 | C01 | H011 | 180.0° | 60.0° |
| C03 | N02 | C01 | H012 | 60.0° | 60.0° |
| C03 | N02 | C01 | H013 | 60.0° | 180.0° |
| N02 | C03 | N04 | H041 | 4.3° | 5.2° |
| N04 | C05 | C06 | C26 | 173.2° | 179.7° |
| N04 | C05 | C06 | C07 | 176.5° | 180.0° |
| N04 | C05 | C26 | C25 | 176.2° | 179.7° |
| C05 | N04 | C03 | H041 | 180.0° | 180.0° |
| C05 | N04 | C03 | O27 | 7.0° | 5.1° |
| N04 | C05 | C06 | H061 | 3.5° | 0.0° |
| N04 | C05 | C26 | H261 | 3.9° | 0.0° |
| C05 | C06 | C07 | H061 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 0.5° | 0.0° |
| C06 | C05 | C26 | C25 | 3.5° | 0.6° |
| C06 | C05 | N04 | C03 | 172.9° | 33.3° |
| C05 | C06 | C07 | H071 | 179.5° | 180.0° |
| C06 | C05 | C26 | H261 | 176.5° | 179.7° |
| C06 | C05 | N04 | H041 | 7.1° | 146.6° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 177.5° | 180.0° |
| C06 | C07 | C08 | C25 | 2.0° | 0.0° |
| C07 | C06 | C05 | C26 | 3.3° | 0.3° |
| C07 | C08 | C09 | N10 | 23.2° | 180.0° |
| C07 | C08 | C09 | O24 | 163.6° | 0.0° |
| C07 | C08 | C09 | C25 | 175.6° | 180.0° |
| C07 | C08 | C25 | C26 | 1.8° | 0.3° |
| C08 | C07 | C06 | H061 | 179.5° | 180.0° |
| C07 | C08 | C25 | H251 | 178.2° | 180.0° |
| N10 | C11 | C12 | C23 | 128.6° | 119.0° |
| N10 | C11 | C12 | H111 | 117.3° | 122.0° |
| N10 | C11 | C12 | C13 | 38.8° | 27.1° |
| N10 | C11 | C12 | C16 | 160.8° | 145.2° |
| N10 | C11 | C23 | C22 | 40.1° | 43.8° |
| C11 | N10 | C09 | H101 | 180.0° | 179.9° |
| C11 | N10 | C09 | O24 | 4.9° | 0.0° |
| C11 | N10 | C09 | C08 | 178.1° | 180.0° |
| N10 | C11 | C23 | H111 | 123.5° | 122.1° |
| N10 | C11 | C23 | C17 | 143.8° | 136.1° |
| N10 | C11 | C12 | H121 | 82.6° | 96.4° |
| C11 | C12 | C13 | O14 | 134.5° | 78.9° |
| C11 | C12 | C13 | O15 | 44.6° | 101.1° |
| C11 | C12 | C13 | C16 | 117.6° | 113.0° |
| C11 | C12 | C13 | H121 | 121.8° | 123.6° |
| C11 | C12 | C16 | H121 | 116.8° | 118.5° |
| C11 | C12 | C16 | C17 | 30.2° | 26.3° |
| C12 | C11 | C23 | C22 | 162.0° | 162.8° |
| C12 | C11 | N10 | C09 | 132.3° | 151.8° |
| C12 | C11 | C23 | H111 | 114.6° | 119.0° |
| C12 | C11 | C23 | C17 | 22.0° | 17.1° |
| C11 | C12 | C16 | H161 | 88.9° | 145.2° |
| C11 | C12 | C16 | H162 | 149.2° | 92.7° |
| C12 | C11 | N10 | H101 | 47.7° | 28.3° |
| O14 | C13 | O15 | C12 | 179.1° | 180.0° |
| O14 | C13 | C12 | C16 | 108.0° | 34.1° |
| O14 | C13 | C12 | H121 | 12.7° | 157.5° |
| O14 | C13 | O15 | H1 | 0.0° | 0.0° |
| O15 | C13 | C12 | C16 | 72.9° | 145.9° |
| O15 | C13 | C12 | H121 | 166.4° | 22.5° |
| C13 | C12 | C16 | H121 | 120.4° | 123.3° |
| C13 | C12 | C16 | C17 | 92.6° | 91.9° |
| C13 | C12 | C11 | C23 | 89.8° | 91.9° |
| C13 | C12 | C16 | H161 | 148.3° | 27.0° |
| C13 | C12 | C16 | H162 | 26.4° | 149.1° |
| C13 | C12 | C11 | H111 | 156.2° | 149.1° |
| C12 | C13 | O15 | H1 | 179.1° | 180.0° |
| C12 | C16 | C17 | H161 | 119.1° | 119.0° |
| C12 | C16 | C17 | H162 | 119.0° | 118.9° |
| C12 | C16 | C17 | C18 | 161.4° | 162.8° |
| C16 | C12 | C11 | C23 | 32.2° | 26.3° |
| C12 | C16 | C17 | C23 | 17.1° | 17.2° |
| C12 | C16 | H161 | H162 | 122.7° | 122.1° |
| C16 | C12 | C11 | H111 | 81.8° | 92.7° |
| C16 | C17 | C18 | C23 | 178.4° | 179.9° |
| C16 | C17 | C18 | O19 | 0.9° | 0.4° |
| C16 | C17 | C18 | C20 | 179.4° | 179.9° |
| C16 | C17 | C23 | C22 | 179.5° | 179.9° |
| C16 | C17 | C23 | C11 | 2.7° | 0.0° |
| C17 | C16 | H161 | H162 | 122.7° | 122.1° |
| C17 | C16 | C12 | H121 | 147.0° | 144.8° |
| C17 | C18 | O19 | C20 | 179.7° | 179.7° |
| C17 | C18 | C20 | C21 | 0.1° | 0.0° |
| C18 | C17 | C23 | C22 | 1.9° | 0.0° |
| C18 | C17 | C23 | C11 | 178.6° | 179.9° |
| C18 | C17 | C16 | H161 | 79.5° | 43.8° |
| C18 | C17 | C16 | H162 | 42.4° | 78.3° |
| C17 | C18 | C20 | H201 | 179.9° | 179.9° |
| C17 | C18 | O19 | H191 | 180.0° | 90.1° |
| O19 | C18 | C20 | C21 | 179.8° | 179.7° |
| O19 | C18 | C17 | C23 | 179.3° | 179.7° |
| O19 | C18 | C20 | H201 | 0.2° | 0.2° |
| C18 | C20 | C21 | H201 | 180.0° | 179.9° |
| C18 | C20 | C21 | C22 | 0.1° | 0.0° |
| C20 | C18 | C17 | C23 | 1.0° | 0.0° |
| C18 | C20 | C21 | H211 | 179.8° | 180.0° |
| C20 | C18 | O19 | H191 | 0.3° | 90.2° |
| C20 | C21 | C22 | H211 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 1.0° | 0.0° |
| C20 | C21 | C22 | H221 | 179.0° | 180.0° |
| C21 | C22 | C23 | H221 | 180.0° | 179.9° |
| C21 | C22 | C23 | C11 | 177.5° | 179.9° |
| C21 | C22 | C23 | C17 | 1.8° | 0.0° |
| C22 | C21 | C20 | H201 | 179.9° | 179.9° |
| C22 | C23 | C11 | C17 | 176.1° | 179.9° |
| C22 | C23 | C11 | H111 | 83.4° | 78.3° |
| C23 | C22 | C21 | H211 | 179.0° | 179.9° |
| N10 | C09 | O24 | C08 | 172.9° | 180.0° |
| N10 | C09 | C08 | C25 | 152.4° | 0.0° |
| C09 | N10 | C11 | C23 | 107.5° | 92.5° |
| C09 | N10 | C11 | H111 | 15.4° | 29.7° |
| O24 | C09 | C08 | C25 | 20.8° | 180.0° |
| O24 | C09 | N10 | H101 | 175.1° | 180.0° |
| C09 | C08 | C25 | C26 | 177.4° | 179.7° |
| C09 | C08 | C07 | H071 | 2.5° | 0.0° |
| C09 | C08 | C25 | H251 | 2.6° | 0.0° |
| C08 | C09 | N10 | H101 | 1.8° | 0.0° |
| C08 | C25 | C26 | H251 | 180.0° | 179.7° |
| C08 | C25 | C26 | C05 | 0.9° | 0.6° |
| C25 | C08 | C07 | H071 | 178.0° | 180.0° |
| C08 | C25 | C26 | H261 | 179.1° | 179.7° |
| C25 | C26 | C05 | H261 | 180.0° | 179.7° |
| C03 | N04 | C05 | C26 | 0.2° | 147.0° |
| N04 | C03 | N02 | H021 | 1.5° | 0.0° |
| O27 | C03 | N02 | H021 | 179.0° | 179.9° |
| O27 | C03 | N04 | H041 | 173.0° | 174.9° |
| C26 | C05 | C06 | H061 | 176.7° | 179.7° |
| C05 | C26 | C25 | H251 | 179.1° | 179.7° |
| C26 | C05 | N04 | H041 | 179.8° | 33.1° |
| C23 | C11 | C12 | H121 | 148.8° | 144.7° |
| C11 | C23 | C22 | H221 | 2.5° | 0.1° |
| C23 | C11 | N10 | H101 | 72.4° | 87.5° |
| C23 | C17 | C16 | H161 | 102.0° | 136.1° |
| C23 | C17 | C16 | H162 | 136.2° | 101.8° |
| C17 | C23 | C11 | H111 | 92.6° | 101.8° |
| C17 | C23 | C22 | H221 | 178.2° | 180.0° |
| H161 | C16 | C12 | H121 | 27.9° | 96.3° |
| H162 | C16 | C12 | H121 | 94.0° | 25.8° |
| H121 | C12 | C11 | H111 | 34.8° | 25.7° |
| H111 | C11 | N10 | H101 | 164.7° | 150.4° |
| H201 | C20 | C21 | H211 | 0.1° | 0.0° |
| H011 | C01 | H012 | H013 | 120.0° | 119.9° |
| H011 | C01 | N02 | H021 | 0.0° | 119.9° |
| H012 | C01 | N02 | H021 | 120.0° | 120.0° |
| H013 | C01 | N02 | H021 | 120.0° | 0.1° |
| H061 | C06 | C07 | H071 | 0.5° | 0.0° |
| H211 | C21 | C22 | H221 | 1.0° | 0.0° |
| H251 | C25 | C26 | H261 | 0.9° | 0.0° |
