QWX
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 | 1.40Å | 1.40Å | Aromatic |
| C06 | N05 | sing | 1.47Å | 1.46Å | |
| C07 | C06 | sing | 1.54Å | 1.52Å | |
| O09 | C08 | doub | 1.21Å | 1.26Å | |
| O10 | C08 | sing | 1.34Å | 1.26Å | |
| C08 | C07 | sing | 1.51Å | 1.53Å | |
| C11 | C07 | sing | 1.54Å | 1.53Å | |
| C12 | C11 | sing | 1.51Å | 1.55Å | |
| C13 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| O14 | C13 | sing | 1.36Å | 1.41Å | |
| C15 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| N05 | C04 | sing | 1.35Å | 1.48Å | |
| O19 | C04 | doub | 1.22Å | 1.18Å | |
| C04 | C03 | sing | 1.47Å | 1.54Å | |
| C20 | C03 | sing | 1.40Å | 1.38Å | Aromatic |
| C21 | C20 | doub | 1.37Å | 1.37Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C24 | N23 | sing | 1.35Å | 1.44Å | |
| C26 | N25 | sing | 1.46Å | 1.45Å | |
| C27 | C26 | sing | 1.53Å | 1.53Å | |
| 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 | 1.45Å | |
| C30 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C02 | C30 | sing | 1.39Å | 1.40Å | Aromatic |
| C06 | C18 | sing | 1.51Å | 1.54Å | |
| C12 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C28 | sing | 1.53Å | 1.52Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | 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 | 121.3° | 120.2° |
| N01 | C02 | C30 | 120.1° | 120.2° |
| C02 | N01 | H011 | 109.5° | 120.1° |
| C02 | N01 | H012 | 109.4° | 120.0° |
| C02 | C03 | C04 | 123.1° | 120.1° |
| C02 | C03 | C20 | 121.4° | 119.7° |
| C03 | C02 | C30 | 118.6° | 119.6° |
| N05 | C06 | C07 | 117.5° | 110.2° |
| C06 | N05 | C04 | 120.1° | 120.0° |
| N05 | C06 | C18 | 110.0° | 110.3° |
| N05 | C06 | H061 | 109.5° | 110.3° |
| C06 | N05 | H051 | 120.0° | 119.9° |
| C06 | C07 | C08 | 110.1° | 111.0° |
| C06 | C07 | C11 | 106.9° | 102.5° |
| C07 | C06 | C18 | 102.3° | 105.2° |
| C07 | C06 | H061 | 108.7° | 110.5° |
| C06 | C07 | H071 | 109.4° | 110.6° |
| O09 | C08 | O10 | 120.1° | 120.0° |
| O09 | C08 | C07 | 119.7° | 120.0° |
| O10 | C08 | C07 | 120.2° | 120.0° |
| C08 | O10 | H1 | 109.5° | 117.1° |
| C08 | C07 | C11 | 111.7° | 110.8° |
| C08 | C07 | H071 | 109.4° | 110.9° |
| C07 | C11 | C12 | 102.7° | 105.2° |
| C07 | C11 | H112 | 111.1° | 110.3° |
| C07 | C11 | H111 | 111.1° | 110.3° |
| C11 | C07 | H071 | 109.3° | 110.8° |
| C11 | C12 | C13 | 131.5° | 130.4° |
| C11 | C12 | C18 | 108.8° | 109.8° |
| C12 | C11 | H112 | 111.1° | 110.3° |
| C12 | C11 | H111 | 111.2° | 110.3° |
| C12 | C13 | O14 | 120.2° | 120.0° |
| C12 | C13 | C15 | 120.1° | 120.1° |
| C13 | C12 | C18 | 119.8° | 119.9° |
| O14 | C13 | C15 | 119.7° | 119.9° |
| C13 | O14 | H141 | 109.5° | 113.9° |
| C13 | C15 | C16 | 119.5° | 119.9° |
| C13 | C15 | H151 | 120.2° | 120.1° |
| C15 | C16 | C17 | 120.5° | 120.0° |
| C15 | C16 | H161 | 119.8° | 120.0° |
| C16 | C15 | H151 | 120.3° | 120.0° |
| C16 | C17 | C18 | 120.7° | 120.3° |
| C17 | C16 | H161 | 119.8° | 120.0° |
| C16 | C17 | H171 | 119.7° | 119.8° |
| C17 | C18 | C06 | 129.4° | 130.3° |
| C17 | C18 | C12 | 119.5° | 119.9° |
| C18 | C17 | H171 | 119.7° | 119.8° |
| N05 | C04 | O19 | 122.8° | 120.0° |
| N05 | C04 | C03 | 117.8° | 120.0° |
| C04 | N05 | H051 | 120.0° | 120.1° |
| O19 | C04 | C03 | 119.4° | 120.0° |
| C04 | C03 | C20 | 115.5° | 120.1° |
| C03 | C20 | C21 | 119.9° | 120.1° |
| C03 | C20 | H201 | 120.0° | 119.9° |
| C20 | C21 | C22 | 119.3° | 120.4° |
| C21 | C20 | H201 | 120.0° | 120.0° |
| C20 | C21 | H211 | 120.4° | 119.8° |
| C21 | C22 | N23 | 113.5° | 119.8° |
| C21 | C22 | C30 | 122.0° | 120.3° |
| C22 | C21 | H211 | 120.4° | 119.8° |
| N23 | C24 | N25 | 112.7° | 120.0° |
| N23 | C24 | O29 | 124.0° | 120.0° |
| C24 | N23 | C22 | 125.2° | 120.0° |
| C24 | N23 | H231 | 117.4° | 120.0° |
| N25 | C26 | C27 | 116.0° | 117.5° |
| C26 | N25 | C24 | 119.8° | 120.0° |
| N25 | C26 | C28 | 113.2° | 117.5° |
| N25 | C26 | H261 | 119.0° | 115.5° |
| C26 | N25 | H251 | 120.1° | 120.0° |
| C26 | C27 | C28 | 59.8° | 60.0° |
| C27 | C26 | C28 | 60.1° | 60.0° |
| C27 | C26 | H261 | 117.4° | 117.5° |
| C26 | C27 | H272 | 120.0° | 117.5° |
| C26 | C27 | H271 | 120.0° | 117.5° |
| C27 | C28 | C26 | 60.1° | 60.0° |
| C28 | C27 | H272 | 120.0° | 117.5° |
| C28 | C27 | H271 | 120.0° | 117.5° |
| C27 | C28 | H282 | 120.0° | 117.5° |
| C27 | C28 | H281 | 120.0° | 117.5° |
| N25 | C24 | O29 | 123.2° | 120.0° |
| C24 | N25 | H251 | 120.1° | 120.0° |
| N23 | C22 | C30 | 124.5° | 119.8° |
| C22 | N23 | H231 | 117.4° | 120.0° |
| C22 | C30 | C02 | 118.8° | 119.8° |
| C22 | C30 | H301 | 120.6° | 120.1° |
| C02 | C30 | H301 | 120.6° | 120.1° |
| C06 | C18 | C12 | 111.1° | 109.8° |
| C18 | C06 | H061 | 108.4° | 110.3° |
| C28 | C26 | H261 | 117.5° | 117.5° |
| C26 | C28 | H282 | 120.0° | 117.5° |
| C26 | C28 | H281 | 120.0° | 117.5° |
| H112 | C11 | H111 | 109.5° | 110.3° |
| H272 | C27 | H271 | 109.5° | 115.5° |
| H282 | C28 | H281 | 109.4° | 115.5° |
| H011 | N01 | H012 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | C30 | 179.9° | 179.5° |
| N01 | C02 | C03 | C04 | 0.2° | 0.0° |
| N01 | C02 | C03 | C20 | 179.4° | 180.0° |
| N01 | C02 | C30 | C22 | 179.1° | 180.0° |
| N01 | C02 | C30 | H301 | 0.9° | 0.6° |
| C02 | N01 | H011 | H012 | 120.0° | 180.0° |
| C02 | C03 | C04 | N05 | 171.2° | 174.5° |
| C02 | C03 | C04 | O19 | 9.0° | 5.4° |
| C02 | C03 | C04 | C20 | 179.2° | 179.9° |
| C02 | C03 | C20 | C21 | 0.5° | 0.3° |
| C03 | C02 | C30 | C22 | 1.0° | 0.5° |
| C02 | C03 | C20 | H201 | 179.5° | 180.0° |
| C03 | C02 | C30 | H301 | 179.0° | 180.0° |
| C03 | C02 | N01 | H011 | 180.0° | 174.1° |
| C03 | C02 | N01 | H012 | 60.0° | 5.9° |
| N05 | C06 | C07 | C18 | 120.6° | 118.9° |
| N05 | C06 | C07 | H061 | 125.0° | 122.1° |
| N05 | C06 | C07 | C08 | 28.2° | 25.5° |
| N05 | C06 | C07 | C11 | 93.3° | 92.9° |
| N05 | C06 | C18 | C17 | 71.6° | 78.2° |
| C06 | N05 | C04 | H051 | 180.0° | 179.9° |
| C06 | N05 | C04 | O19 | 0.1° | 0.0° |
| C06 | N05 | C04 | C03 | 179.9° | 179.9° |
| N05 | C06 | C18 | H061 | 119.7° | 122.1° |
| N05 | C06 | C18 | C12 | 109.3° | 102.0° |
| N05 | C06 | C07 | H071 | 148.5° | 149.0° |
| C06 | C07 | C08 | O09 | 71.3° | 5.4° |
| C06 | C07 | C08 | O10 | 108.0° | 174.6° |
| C06 | C07 | C08 | C11 | 118.6° | 113.2° |
| C06 | C07 | C08 | H071 | 120.3° | 123.3° |
| C06 | C07 | C11 | H071 | 118.3° | 118.0° |
| C06 | C07 | C11 | C12 | 28.0° | 26.1° |
| C07 | C06 | C18 | C17 | 162.7° | 162.9° |
| C07 | C06 | N05 | C04 | 179.4° | 157.8° |
| C07 | C06 | C18 | H061 | 114.7° | 119.1° |
| C07 | C06 | C18 | C12 | 16.3° | 16.8° |
| C06 | C07 | C11 | H112 | 90.9° | 145.1° |
| C06 | C07 | C11 | H111 | 147.0° | 92.8° |
| C07 | C06 | N05 | H051 | 0.6° | 22.1° |
| O09 | C08 | O10 | C07 | 179.3° | 180.0° |
| O09 | C08 | C07 | C11 | 47.3° | 118.6° |
| O09 | C08 | C07 | H071 | 168.4° | 117.9° |
| O09 | C08 | O10 | H1 | 0.0° | 0.0° |
| O10 | C08 | C07 | C11 | 133.4° | 61.4° |
| O10 | C08 | C07 | H071 | 12.3° | 62.1° |
| C08 | C07 | C11 | H071 | 121.1° | 123.6° |
| C08 | C07 | C11 | C12 | 148.6° | 144.6° |
| C08 | C07 | C06 | C18 | 148.8° | 144.4° |
| C08 | C07 | C11 | H112 | 29.7° | 96.4° |
| C08 | C07 | C11 | H111 | 92.5° | 25.7° |
| C08 | C07 | C06 | H061 | 96.7° | 96.6° |
| C07 | C08 | O10 | H1 | 179.3° | 180.0° |
| C07 | C11 | C12 | H112 | 118.9° | 119.0° |
| C07 | C11 | C12 | H111 | 118.9° | 118.9° |
| C07 | C11 | C12 | C13 | 162.2° | 162.9° |
| C11 | C07 | C06 | C18 | 27.3° | 26.0° |
| C07 | C11 | C12 | C18 | 17.8° | 17.2° |
| C07 | C11 | H112 | H111 | 123.1° | 122.1° |
| C11 | C07 | C06 | H061 | 141.8° | 145.0° |
| C11 | C12 | C13 | C18 | 180.0° | 180.0° |
| C11 | C12 | C13 | O14 | 0.3° | 0.1° |
| C11 | C12 | C13 | C15 | 179.7° | 180.0° |
| C11 | C12 | C18 | C17 | 179.8° | 180.0° |
| C11 | C12 | C18 | C06 | 1.0° | 0.2° |
| C12 | C11 | H112 | H111 | 123.2° | 122.1° |
| C12 | C11 | C07 | H071 | 90.3° | 91.9° |
| C12 | C13 | O14 | C15 | 179.9° | 179.9° |
| C12 | C13 | C15 | C16 | 0.0° | 0.1° |
| C13 | C12 | C18 | C17 | 0.2° | 0.0° |
| C13 | C12 | C18 | C06 | 179.0° | 179.8° |
| C12 | C13 | C15 | H151 | 180.0° | 179.9° |
| C13 | C12 | C11 | H112 | 78.9° | 43.9° |
| C13 | C12 | C11 | H111 | 43.3° | 78.2° |
| C12 | C13 | O14 | H141 | 180.0° | 90.1° |
| O14 | C13 | C15 | C16 | 179.9° | 179.9° |
| O14 | C13 | C12 | C18 | 179.7° | 179.9° |
| O14 | C13 | C15 | H151 | 0.1° | 0.0° |
| C13 | C15 | C16 | H151 | 180.0° | 179.9° |
| C13 | C15 | C16 | C17 | 0.2° | 0.0° |
| C15 | C13 | C12 | C18 | 0.2° | 0.1° |
| C13 | C15 | C16 | H161 | 179.8° | 180.0° |
| C15 | C13 | O14 | H141 | 0.1° | 90.0° |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.2° | 0.1° |
| C15 | C16 | C17 | H171 | 179.8° | 180.0° |
| C16 | C17 | C18 | H171 | 180.0° | 179.9° |
| C16 | C17 | C18 | C06 | 179.0° | 179.7° |
| C16 | C17 | C18 | C12 | 0.0° | 0.1° |
| C17 | C16 | C15 | H151 | 179.8° | 180.0° |
| C17 | C18 | C06 | C12 | 179.1° | 179.8° |
| C18 | C17 | C16 | H161 | 179.8° | 179.9° |
| C17 | C18 | C06 | H061 | 48.1° | 43.8° |
| N05 | C04 | O19 | C03 | 179.8° | 180.0° |
| N05 | C04 | C03 | C20 | 9.5° | 5.5° |
| C04 | N05 | C06 | C18 | 63.0° | 86.5° |
| C04 | N05 | C06 | H061 | 56.0° | 35.6° |
| O19 | C04 | C03 | C20 | 170.3° | 174.5° |
| O19 | C04 | N05 | H051 | 179.9° | 179.9° |
| C04 | C03 | C20 | C21 | 179.7° | 179.8° |
| C04 | C03 | C02 | C30 | 179.9° | 179.5° |
| C04 | C03 | C20 | H201 | 0.3° | 0.1° |
| C03 | C04 | N05 | H051 | 0.1° | 0.0° |
| C03 | C20 | C21 | H201 | 180.0° | 179.7° |
| C03 | C20 | C21 | C22 | 0.5° | 0.0° |
| C20 | C03 | C02 | C30 | 0.7° | 0.5° |
| C03 | C20 | C21 | H211 | 179.4° | 180.0° |
| C20 | C21 | C22 | H211 | 180.0° | 179.9° |
| C20 | C21 | C22 | N23 | 178.9° | 180.0° |
| C20 | C21 | C22 | C30 | 0.8° | 0.1° |
| C21 | C22 | N23 | C24 | 168.6° | 35.3° |
| C21 | C22 | N23 | C30 | 178.0° | 180.0° |
| C21 | C22 | C30 | C02 | 1.1° | 0.2° |
| C22 | C21 | C20 | H201 | 179.5° | 179.7° |
| C21 | C22 | C30 | H301 | 178.9° | 179.7° |
| C21 | C22 | N23 | H231 | 11.4° | 144.8° |
| N23 | C24 | N25 | C26 | 179.3° | 180.0° |
| N23 | C24 | N25 | O29 | 179.5° | 179.9° |
| C24 | N23 | C22 | H231 | 180.0° | 179.9° |
| C24 | N23 | C22 | C30 | 9.5° | 144.7° |
| N23 | C24 | N25 | H251 | 0.7° | 0.0° |
| N25 | C26 | C27 | C28 | 102.9° | 107.5° |
| N25 | C26 | C27 | H261 | 149.5° | 145.0° |
| C26 | N25 | C24 | H251 | 180.0° | 180.0° |
| C26 | N25 | C24 | O29 | 0.2° | 0.0° |
| N25 | C26 | C28 | H261 | 144.8° | 145.0° |
| N25 | C26 | C27 | H272 | 147.6° | 145.0° |
| N25 | C26 | C27 | H271 | 6.5° | 0.0° |
| N25 | C26 | C28 | H282 | 142.8° | 0.0° |
| N25 | C26 | C28 | H281 | 1.8° | 145.0° |
| C26 | C27 | C28 | H272 | 109.4° | 107.6° |
| C26 | C27 | C28 | H271 | 109.4° | 107.5° |
| C27 | C26 | N25 | C24 | 124.5° | 136.3° |
| C27 | C26 | C28 | H261 | 107.4° | 107.5° |
| C26 | C27 | H272 | H271 | 144.8° | 145.7° |
| C26 | C27 | C28 | H282 | 109.5° | 107.5° |
| C26 | C27 | C28 | H281 | 109.5° | 107.5° |
| C27 | C26 | N25 | H251 | 55.5° | 43.7° |
| C28 | C27 | H272 | H271 | 144.8° | 145.7° |
| C27 | C28 | H282 | H281 | 144.7° | 145.6° |
| N25 | C24 | N23 | C22 | 178.3° | 175.7° |
| C24 | N25 | C26 | C28 | 168.8° | 155.0° |
| C24 | N25 | C26 | H261 | 24.5° | 9.3° |
| N25 | C24 | N23 | H231 | 1.7° | 4.3° |
| O29 | C24 | N23 | C22 | 2.3° | 4.4° |
| O29 | C24 | N23 | H231 | 177.8° | 175.6° |
| O29 | C24 | N25 | H251 | 179.8° | 179.9° |
| N23 | C22 | C30 | C02 | 178.9° | 179.7° |
| N23 | C22 | C21 | H211 | 1.0° | 0.1° |
| N23 | C22 | C30 | H301 | 1.1° | 0.3° |
| C22 | C30 | C02 | H301 | 180.0° | 179.5° |
| C30 | C22 | C21 | H211 | 179.1° | 180.0° |
| C30 | C22 | N23 | H231 | 170.6° | 35.3° |
| C30 | C02 | N01 | H011 | 0.1° | 5.3° |
| C30 | C02 | N01 | H012 | 120.1° | 174.7° |
| C06 | C18 | C17 | H171 | 0.9° | 0.2° |
| C18 | C06 | C07 | H071 | 90.9° | 92.1° |
| C18 | C06 | N05 | H051 | 117.0° | 93.6° |
| C12 | C18 | C17 | H171 | 179.9° | 180.0° |
| C18 | C12 | C11 | H112 | 101.0° | 136.1° |
| C18 | C12 | C11 | H111 | 136.7° | 101.8° |
| C12 | C18 | C06 | H061 | 131.0° | 136.0° |
| C26 | C28 | H282 | H281 | 144.7° | 145.7° |
| C28 | C26 | N25 | H251 | 11.2° | 25.0° |
| H161 | C16 | C17 | H171 | 0.2° | 0.0° |
| H161 | C16 | C15 | H151 | 0.2° | 0.0° |
| H112 | C11 | C07 | H071 | 150.8° | 27.1° |
| H111 | C11 | C07 | H071 | 28.6° | 149.2° |
| H201 | C20 | C21 | H211 | 0.5° | 0.2° |
| H061 | C06 | C07 | H071 | 23.5° | 26.8° |
| H061 | C06 | N05 | H051 | 124.0° | 144.4° |
| H261 | C26 | C27 | H272 | 1.9° | 0.1° |
| H261 | C26 | C27 | H271 | 143.0° | 145.0° |
| H261 | C26 | C28 | H282 | 2.1° | 145.0° |
| H261 | C26 | C28 | H281 | 143.1° | 0.0° |
| H261 | C26 | N25 | H251 | 155.5° | 170.7° |
| H272 | C27 | C28 | H282 | 0.1° | 145.0° |
| H272 | C27 | C28 | H281 | 141.1° | 0.0° |
| H271 | C27 | C28 | H282 | 141.0° | 0.0° |
| H271 | C27 | C28 | H281 | 0.1° | 145.0° |
