QX5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | N01 | sing | 1.39Å | 1.47Å | |
| C03 | C02 | doub | 1.41Å | 1.39Å | Aromatic |
| C06 | N05 | sing | 1.46Å | 1.44Å | |
| C07 | C06 | sing | 1.54Å | 1.50Å | |
| O09 | C08 | doub | 1.21Å | 1.27Å | |
| O10 | C08 | sing | 1.34Å | 1.26Å | |
| C08 | C07 | sing | 1.51Å | 1.52Å | |
| C11 | C07 | sing | 1.54Å | 1.52Å | |
| C12 | C11 | sing | 1.51Å | 1.55Å | |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| O14 | C13 | sing | 1.36Å | 1.40Å | |
| C15 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| N05 | C04 | sing | 1.35Å | 1.47Å | |
| O19 | C04 | doub | 1.22Å | 1.19Å | |
| C04 | C03 | sing | 1.47Å | 1.53Å | |
| C20 | C03 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.37Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | N23 | sing | 1.35Å | 1.44Å | |
| C26 | N25 | sing | 1.46Å | 1.45Å | |
| C27 | C26 | sing | 1.53Å | 1.52Å | |
| C28 | C27 | sing | 1.53Å | 1.53Å | |
| N25 | C24 | sing | 1.35Å | 1.45Å | |
| O29 | C24 | doub | 1.22Å | 1.19Å | |
| N23 | C22 | sing | 1.39Å | 1.44Å | |
| C30 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C02 | C30 | sing | 1.39Å | 1.39Å | Aromatic |
| C06 | C18 | sing | 1.51Å | 1.54Å | |
| C12 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C28 | sing | 1.53Å | 1.53Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å | |
| N01 | H012 | sing | 0.97Å | 1.00Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| N23 | H231 | sing | 0.97Å | 1.00Å | |
| N25 | H251 | sing | 0.97Å | 1.00Å | |
| O10 | H1 | sing | 0.97Å | 0.95Å | |
| O14 | H141 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C03 | 119.6° | 120.3° |
| N01 | C02 | C30 | 122.2° | 120.2° |
| C02 | N01 | H011 | 109.5° | 120.1° |
| C02 | N01 | H012 | 109.4° | 119.9° |
| C02 | C03 | C04 | 120.7° | 120.1° |
| C02 | C03 | C20 | 122.4° | 119.7° |
| C03 | C02 | C30 | 118.2° | 119.6° |
| N05 | C06 | C07 | 109.2° | 110.3° |
| C06 | N05 | C04 | 115.3° | 120.1° |
| N05 | C06 | C18 | 121.2° | 110.3° |
| N05 | C06 | H061 | 107.0° | 110.3° |
| C06 | N05 | H051 | 122.4° | 120.0° |
| C06 | C07 | C08 | 113.4° | 110.8° |
| C06 | C07 | C11 | 103.4° | 102.4° |
| C07 | C06 | C18 | 106.6° | 105.2° |
| C07 | C06 | H061 | 106.3° | 110.3° |
| C06 | C07 | H071 | 108.9° | 110.8° |
| O09 | C08 | O10 | 122.4° | 120.0° |
| O09 | C08 | C07 | 117.8° | 120.0° |
| O10 | C08 | C07 | 119.7° | 120.0° |
| C08 | O10 | H1 | 109.5° | 117.0° |
| C08 | C07 | C11 | 113.6° | 111.0° |
| C08 | C07 | H071 | 108.6° | 110.8° |
| C07 | C11 | C12 | 104.0° | 105.2° |
| C11 | C07 | H071 | 108.6° | 110.8° |
| C07 | C11 | H111 | 110.8° | 110.3° |
| C07 | C11 | H112 | 110.8° | 110.3° |
| C11 | C12 | C13 | 129.6° | 130.4° |
| C11 | C12 | C18 | 110.4° | 109.8° |
| C12 | C11 | H111 | 110.8° | 110.3° |
| C12 | C11 | H112 | 110.8° | 110.4° |
| C12 | C13 | O14 | 116.9° | 120.0° |
| C12 | C13 | C15 | 120.3° | 120.1° |
| C13 | C12 | C18 | 120.0° | 119.8° |
| O14 | C13 | C15 | 122.8° | 119.9° |
| C13 | O14 | H141 | 109.5° | 114.0° |
| C13 | C15 | C16 | 120.3° | 119.9° |
| C13 | C15 | H151 | 119.8° | 120.1° |
| C15 | C16 | C17 | 119.2° | 120.0° |
| C16 | C15 | H151 | 119.9° | 120.0° |
| C15 | C16 | H161 | 120.4° | 120.0° |
| C16 | C17 | C18 | 120.6° | 120.4° |
| C17 | C16 | H161 | 120.4° | 120.0° |
| C16 | C17 | H171 | 119.7° | 119.9° |
| C17 | C18 | C06 | 133.8° | 130.4° |
| C17 | C18 | C12 | 119.7° | 119.8° |
| C18 | C17 | H171 | 119.7° | 119.8° |
| N05 | C04 | O19 | 121.9° | 119.9° |
| N05 | C04 | C03 | 114.0° | 120.1° |
| C04 | N05 | H051 | 122.4° | 119.9° |
| O19 | C04 | C03 | 124.1° | 120.0° |
| C04 | C03 | C20 | 116.9° | 120.1° |
| C03 | C20 | C21 | 119.1° | 120.1° |
| C03 | C20 | H201 | 120.4° | 120.0° |
| C20 | C21 | C22 | 119.0° | 120.4° |
| C21 | C20 | H201 | 120.4° | 119.9° |
| C20 | C21 | H211 | 120.5° | 119.8° |
| C21 | C22 | N23 | 113.8° | 119.8° |
| C21 | C22 | C30 | 121.8° | 120.3° |
| C22 | C21 | H211 | 120.5° | 119.8° |
| N23 | C24 | N25 | 112.2° | 120.0° |
| N23 | C24 | O29 | 123.6° | 120.0° |
| C24 | N23 | C22 | 124.4° | 120.0° |
| C24 | N23 | H231 | 117.8° | 120.0° |
| N25 | C26 | C27 | 113.4° | 117.5° |
| C26 | N25 | C24 | 119.7° | 120.0° |
| N25 | C26 | C28 | 115.9° | 117.5° |
| N25 | C26 | H261 | 119.1° | 115.6° |
| C26 | N25 | H251 | 120.2° | 120.0° |
| C26 | C27 | C28 | 60.4° | 60.0° |
| C27 | C26 | C28 | 60.0° | 60.0° |
| C27 | C26 | H261 | 117.6° | 117.5° |
| C26 | C27 | H271 | 119.9° | 117.5° |
| C26 | C27 | H272 | 119.9° | 117.5° |
| C27 | C28 | C26 | 59.6° | 60.0° |
| C28 | C27 | H271 | 119.9° | 117.5° |
| C28 | C27 | H272 | 120.0° | 117.6° |
| C27 | C28 | H281 | 120.1° | 117.5° |
| C27 | C28 | H282 | 120.0° | 117.5° |
| N25 | C24 | O29 | 124.1° | 120.0° |
| C24 | N25 | H251 | 120.1° | 120.0° |
| N23 | C22 | C30 | 124.3° | 119.9° |
| C22 | N23 | H231 | 117.8° | 120.0° |
| C22 | C30 | C02 | 119.5° | 119.9° |
| C22 | C30 | H301 | 120.3° | 120.1° |
| C02 | C30 | H301 | 120.2° | 120.0° |
| C06 | C18 | C12 | 106.4° | 109.8° |
| C18 | C06 | H061 | 105.8° | 110.3° |
| C28 | C26 | H261 | 117.3° | 117.5° |
| C26 | C28 | H281 | 120.1° | 117.5° |
| C26 | C28 | H282 | 120.0° | 117.5° |
| H111 | C11 | H112 | 109.5° | 110.2° |
| H271 | C27 | H272 | 109.5° | 115.5° |
| H281 | C28 | H282 | 109.5° | 115.6° |
| H011 | N01 | H012 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | C30 | 179.8° | 179.7° |
| N01 | C02 | C03 | C04 | 1.0° | 0.0° |
| N01 | C02 | C03 | C20 | 179.5° | 180.0° |
| N01 | C02 | C30 | C22 | 178.5° | 179.7° |
| N01 | C02 | C30 | H301 | 1.5° | 0.1° |
| C02 | N01 | H011 | H012 | 120.0° | 179.9° |
| C02 | C03 | C04 | N05 | 158.0° | 174.5° |
| C02 | C03 | C04 | O19 | 18.4° | 5.6° |
| C02 | C03 | C04 | C20 | 179.5° | 180.0° |
| C02 | C03 | C20 | C21 | 0.1° | 0.0° |
| C03 | C02 | C30 | C22 | 1.2° | 0.6° |
| C02 | C03 | C20 | H201 | 179.9° | 180.0° |
| C03 | C02 | C30 | H301 | 178.8° | 179.7° |
| C03 | C02 | N01 | H011 | 180.0° | 175.0° |
| C03 | C02 | N01 | H012 | 60.0° | 5.0° |
| N05 | C06 | C07 | C18 | 132.5° | 118.9° |
| N05 | C06 | C07 | H061 | 115.0° | 122.1° |
| N05 | C06 | C07 | C08 | 39.3° | 26.9° |
| N05 | C06 | C07 | C11 | 162.8° | 145.3° |
| N05 | C06 | C18 | C17 | 37.6° | 43.9° |
| C06 | N05 | C04 | H051 | 180.0° | 180.0° |
| C06 | N05 | C04 | O19 | 5.5° | 0.0° |
| C06 | N05 | C04 | C03 | 178.0° | 180.0° |
| N05 | C06 | C18 | H061 | 121.7° | 122.1° |
| N05 | C06 | C18 | C12 | 147.2° | 136.1° |
| N05 | C06 | C07 | H071 | 81.8° | 96.5° |
| C06 | C07 | C08 | O09 | 149.7° | 85.0° |
| C06 | C07 | C08 | O10 | 28.5° | 95.1° |
| C06 | C07 | C08 | C11 | 117.7° | 113.0° |
| C06 | C07 | C08 | H071 | 121.3° | 123.4° |
| C06 | C07 | C11 | H071 | 115.6° | 118.2° |
| C06 | C07 | C11 | C12 | 27.3° | 26.3° |
| C07 | C06 | C18 | C17 | 163.1° | 162.8° |
| C07 | C06 | N05 | C04 | 114.8° | 162.0° |
| C07 | C06 | C18 | H061 | 112.8° | 119.0° |
| C07 | C06 | C18 | C12 | 21.7° | 17.2° |
| C06 | C07 | C11 | H111 | 91.9° | 92.6° |
| C06 | C07 | C11 | H112 | 146.4° | 145.4° |
| C07 | C06 | N05 | H051 | 65.2° | 17.9° |
| O09 | C08 | O10 | C07 | 178.2° | 179.9° |
| O09 | C08 | C07 | C11 | 92.6° | 28.1° |
| O09 | C08 | C07 | H071 | 28.5° | 151.6° |
| O09 | C08 | O10 | H1 | 0.0° | 0.0° |
| O10 | C08 | C07 | C11 | 89.2° | 151.9° |
| O10 | C08 | C07 | H071 | 149.8° | 28.3° |
| C08 | C07 | C11 | H071 | 121.0° | 123.5° |
| C08 | C07 | C11 | C12 | 96.1° | 91.9° |
| C08 | C07 | C06 | C18 | 93.2° | 92.1° |
| C08 | C07 | C06 | H061 | 154.4° | 149.0° |
| C08 | C07 | C11 | H111 | 144.8° | 149.1° |
| C08 | C07 | C11 | H112 | 23.1° | 27.1° |
| C07 | C08 | O10 | H1 | 178.2° | 180.0° |
| C07 | C11 | C12 | H111 | 119.1° | 118.9° |
| C07 | C11 | C12 | H112 | 119.1° | 119.0° |
| C07 | C11 | C12 | C13 | 164.0° | 162.9° |
| C11 | C07 | C06 | C18 | 30.3° | 26.3° |
| C07 | C11 | C12 | C18 | 14.9° | 17.2° |
| C11 | C07 | C06 | H061 | 82.2° | 92.6° |
| C07 | C11 | H111 | H112 | 122.5° | 122.1° |
| C11 | C12 | C13 | C18 | 178.8° | 179.9° |
| C11 | C12 | C13 | O14 | 1.4° | 0.0° |
| C11 | C12 | C13 | C15 | 179.3° | 179.9° |
| C11 | C12 | C18 | C17 | 179.8° | 180.0° |
| C11 | C12 | C18 | C06 | 3.8° | 0.0° |
| C12 | C11 | C07 | H071 | 142.9° | 144.5° |
| C12 | C11 | H111 | H112 | 122.5° | 122.1° |
| C12 | C13 | O14 | C15 | 179.2° | 179.9° |
| C12 | C13 | C15 | C16 | 0.2° | 0.0° |
| C13 | C12 | C18 | C17 | 1.2° | 0.0° |
| C13 | C12 | C18 | C06 | 177.2° | 180.0° |
| C13 | C12 | C11 | H111 | 76.9° | 78.2° |
| C13 | C12 | C11 | H112 | 44.9° | 43.9° |
| C12 | C13 | C15 | H151 | 179.8° | 180.0° |
| C12 | C13 | O14 | H141 | 180.0° | 90.0° |
| O14 | C13 | C15 | C16 | 179.0° | 180.0° |
| O14 | C13 | C12 | C18 | 179.7° | 180.0° |
| O14 | C13 | C15 | H151 | 1.0° | 0.1° |
| C13 | C15 | C16 | H151 | 180.0° | 179.9° |
| C13 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C13 | C12 | C18 | 0.5° | 0.0° |
| C13 | C15 | C16 | H161 | 179.8° | 180.0° |
| C15 | C13 | O14 | H141 | 0.8° | 90.1° |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.6° | 0.0° |
| C15 | C16 | C17 | H171 | 179.4° | 180.0° |
| C16 | C17 | C18 | H171 | 180.0° | 180.0° |
| C16 | C17 | C18 | C06 | 175.9° | 179.9° |
| C16 | C17 | C18 | C12 | 1.2° | 0.1° |
| C17 | C16 | C15 | H151 | 179.9° | 179.9° |
| C17 | C18 | C06 | C12 | 175.2° | 180.0° |
| C17 | C18 | C06 | H061 | 84.0° | 78.2° |
| C18 | C17 | C16 | H161 | 179.4° | 180.0° |
| N05 | C04 | O19 | C03 | 176.1° | 180.0° |
| N05 | C04 | C03 | C20 | 21.6° | 5.6° |
| C04 | N05 | C06 | C18 | 120.9° | 82.2° |
| C04 | N05 | C06 | H061 | 0.2° | 39.9° |
| O19 | C04 | C03 | C20 | 162.0° | 174.4° |
| O19 | C04 | N05 | H051 | 174.5° | 179.9° |
| C04 | C03 | C20 | C21 | 179.4° | 180.0° |
| C04 | C03 | C02 | C30 | 179.2° | 179.7° |
| C04 | C03 | C20 | H201 | 0.6° | 0.0° |
| C03 | C04 | N05 | H051 | 2.0° | 0.1° |
| C03 | C20 | C21 | H201 | 180.0° | 180.0° |
| C03 | C20 | C21 | C22 | 0.9° | 0.0° |
| C20 | C03 | C02 | C30 | 0.3° | 0.3° |
| C03 | C20 | C21 | H211 | 179.1° | 180.0° |
| C20 | C21 | C22 | H211 | 180.0° | 180.0° |
| C20 | C21 | C22 | N23 | 178.5° | 180.0° |
| C20 | C21 | C22 | C30 | 1.9° | 0.3° |
| C21 | C22 | N23 | C24 | 167.4° | 34.6° |
| C21 | C22 | N23 | C30 | 176.5° | 179.8° |
| C21 | C22 | C30 | C02 | 2.1° | 0.6° |
| C22 | C21 | C20 | H201 | 179.2° | 180.0° |
| C21 | C22 | C30 | H301 | 177.9° | 179.7° |
| C21 | C22 | N23 | H231 | 12.6° | 145.4° |
| N23 | C24 | N25 | C26 | 179.4° | 180.0° |
| N23 | C24 | N25 | O29 | 178.5° | 179.9° |
| C24 | N23 | C22 | H231 | 180.0° | 180.0° |
| C24 | N23 | C22 | C30 | 9.0° | 145.1° |
| N23 | C24 | N25 | H251 | 0.6° | 0.1° |
| N25 | C26 | C27 | C28 | 107.4° | 107.5° |
| N25 | C26 | C27 | H261 | 145.4° | 145.1° |
| C26 | N25 | C24 | H251 | 180.0° | 179.9° |
| C26 | N25 | C24 | O29 | 0.9° | 0.1° |
| N25 | C26 | C28 | H261 | 149.1° | 145.1° |
| N25 | C26 | C27 | H271 | 2.2° | 0.0° |
| N25 | C26 | C27 | H272 | 143.0° | 145.0° |
| N25 | C26 | C28 | H281 | 6.1° | 145.0° |
| N25 | C26 | C28 | H282 | 147.4° | 0.0° |
| C26 | C27 | C28 | H271 | 109.6° | 107.5° |
| C26 | C27 | C28 | H272 | 109.6° | 107.5° |
| C27 | C26 | N25 | C24 | 169.2° | 136.3° |
| C27 | C26 | C28 | H261 | 107.6° | 107.4° |
| C26 | C27 | H271 | H272 | 144.5° | 145.7° |
| C26 | C27 | C28 | H281 | 109.4° | 107.5° |
| C26 | C27 | C28 | H282 | 109.3° | 107.5° |
| C27 | C26 | N25 | H251 | 10.8° | 43.6° |
| C28 | C27 | H271 | H272 | 144.5° | 145.7° |
| C27 | C28 | H281 | H282 | 144.9° | 145.7° |
| N25 | C24 | N23 | C22 | 177.2° | 174.4° |
| C24 | N25 | C26 | C28 | 124.1° | 155.1° |
| C24 | N25 | C26 | H261 | 24.4° | 9.4° |
| N25 | C24 | N23 | H231 | 2.8° | 5.7° |
| O29 | C24 | N23 | C22 | 4.2° | 5.7° |
| O29 | C24 | N23 | H231 | 175.8° | 174.2° |
| O29 | C24 | N25 | H251 | 179.2° | 180.0° |
| N23 | C22 | C30 | C02 | 178.3° | 179.7° |
| N23 | C22 | C21 | H211 | 1.5° | 0.0° |
| N23 | C22 | C30 | H301 | 1.7° | 0.1° |
| C22 | C30 | C02 | H301 | 180.0° | 179.8° |
| C30 | C22 | C21 | H211 | 178.1° | 179.8° |
| C30 | C22 | N23 | H231 | 171.0° | 34.9° |
| C30 | C02 | N01 | H011 | 0.2° | 5.3° |
| C30 | C02 | N01 | H012 | 119.8° | 174.8° |
| C18 | C06 | C07 | H071 | 145.7° | 144.6° |
| C06 | C18 | C17 | H171 | 4.1° | 0.0° |
| C18 | C06 | N05 | H051 | 59.1° | 97.8° |
| C12 | C18 | C06 | H061 | 91.2° | 101.8° |
| C18 | C12 | C11 | H111 | 104.2° | 101.8° |
| C18 | C12 | C11 | H112 | 134.1° | 136.2° |
| C12 | C18 | C17 | H171 | 178.8° | 180.0° |
| C26 | C28 | H281 | H282 | 145.0° | 145.7° |
| C28 | C26 | N25 | H251 | 55.8° | 25.0° |
| H061 | C06 | C07 | H071 | 33.3° | 25.6° |
| H061 | C06 | N05 | H051 | 179.8° | 140.1° |
| H071 | C07 | C11 | H111 | 23.8° | 25.6° |
| H071 | C07 | C11 | H112 | 98.0° | 96.4° |
| H151 | C15 | C16 | H161 | 0.2° | 0.0° |
| H161 | C16 | C17 | H171 | 0.6° | 0.0° |
| H201 | C20 | C21 | H211 | 0.8° | 0.1° |
| H261 | C26 | C27 | H271 | 143.2° | 145.1° |
| H261 | C26 | C27 | H272 | 2.4° | 0.1° |
| H261 | C26 | C28 | H281 | 143.0° | 0.0° |
| H261 | C26 | C28 | H282 | 1.7° | 145.0° |
| H261 | C26 | N25 | H251 | 155.6° | 170.7° |
| H271 | C27 | C28 | H281 | 0.2° | 145.0° |
| H271 | C27 | C28 | H282 | 141.1° | 0.0° |
| H272 | C27 | C28 | H281 | 141.0° | 0.0° |
| H272 | C27 | C28 | H282 | 0.3° | 145.0° |
