KWN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.36Å | 1.37Å | Aromatic |
| C10 | N09 | sing | 1.36Å | 1.35Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.44Å | Aromatic |
| C15 | N14 | sing | 1.33Å | 1.41Å | Aromatic |
| C20 | C21 | sing | 1.53Å | 1.49Å | |
| C20 | C28 | sing | 1.53Å | 1.51Å | |
| C20 | N19 | sing | 1.47Å | 1.49Å | |
| C21 | C22 | sing | 1.51Å | 1.56Å | |
| C21 | C25 | sing | 1.53Å | 1.51Å | |
| C22 | O23 | doub | 1.21Å | 1.26Å | |
| C22 | O24 | sing | 1.34Å | 1.26Å | |
| C26 | C25 | sing | 1.53Å | 1.49Å | |
| C26 | C27 | sing | 1.53Å | 1.50Å | |
| C28 | C27 | sing | 1.53Å | 1.50Å | |
| C28 | C29 | sing | 1.53Å | 1.55Å | |
| C02 | C03 | doub | 1.38Å | 1.44Å | Aromatic |
| C02 | C08 | sing | 1.39Å | 1.49Å | Aromatic |
| C02 | F01 | sing | 1.35Å | 1.33Å | |
| C03 | C04 | sing | 1.39Å | 1.44Å | Aromatic |
| C04 | C06 | doub | 1.38Å | 1.45Å | Aromatic |
| C04 | F05 | sing | 1.35Å | 1.32Å | |
| C06 | C07 | sing | 1.39Å | 1.52Å | Aromatic |
| C07 | C08 | doub | 1.40Å | 1.38Å | Aromatic |
| C07 | C11 | sing | 1.47Å | 1.36Å | Aromatic |
| C08 | N09 | sing | 1.38Å | 1.36Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.46Å | |
| C12 | N13 | sing | 1.33Å | 1.41Å | Aromatic |
| C12 | N14 | doub | 1.33Å | 1.42Å | Aromatic |
| C16 | C18 | sing | 1.40Å | 1.44Å | Aromatic |
| C16 | F17 | sing | 1.35Å | 1.33Å | |
| C18 | N13 | doub | 1.33Å | 1.38Å | Aromatic |
| C18 | N19 | sing | 1.39Å | 1.39Å | |
| C25 | C30 | sing | 1.53Å | 1.55Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C29 | H1 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C30 | H2 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å | |
| O24 | H3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | N09 | 108.0° | 109.8° |
| C10 | C11 | C07 | 108.8° | 106.6° |
| C10 | C11 | C12 | 123.4° | 126.7° |
| C11 | C10 | H101 | 126.0° | 125.1° |
| C10 | N09 | C08 | 107.7° | 110.2° |
| N09 | C10 | H101 | 126.0° | 125.1° |
| C10 | N09 | H091 | 126.1° | 124.9° |
| C16 | C15 | N14 | 118.8° | 119.4° |
| C15 | C16 | C18 | 120.3° | 118.5° |
| C15 | C16 | F17 | 119.1° | 120.8° |
| C16 | C15 | H151 | 120.6° | 120.4° |
| C15 | N14 | C12 | 118.6° | 120.9° |
| N14 | C15 | H151 | 120.6° | 120.3° |
| C21 | C20 | C28 | 109.6° | 109.5° |
| C21 | C20 | N19 | 107.9° | 109.4° |
| C20 | C21 | C22 | 112.3° | 109.5° |
| C20 | C21 | C25 | 110.0° | 109.5° |
| C21 | C20 | H201 | 109.9° | 109.5° |
| C20 | C21 | H211 | 108.7° | 109.5° |
| C28 | C20 | N19 | 109.9° | 109.5° |
| C20 | C28 | C27 | 109.0° | 109.5° |
| C20 | C28 | C29 | 107.3° | 109.5° |
| C28 | C20 | H201 | 109.6° | 109.5° |
| C20 | C28 | H281 | 109.7° | 109.5° |
| C20 | N19 | C18 | 120.7° | 120.0° |
| N19 | C20 | H201 | 109.8° | 109.4° |
| C20 | N19 | H191 | 106.6° | 120.0° |
| C22 | C21 | C25 | 109.4° | 109.5° |
| C21 | C22 | O23 | 120.5° | 120.0° |
| C21 | C22 | O24 | 114.9° | 120.0° |
| C22 | C21 | H211 | 107.9° | 109.4° |
| C21 | C25 | C26 | 112.7° | 109.5° |
| C21 | C25 | C30 | 107.0° | 109.5° |
| C25 | C21 | H211 | 108.4° | 109.5° |
| C21 | C25 | H251 | 110.3° | 109.4° |
| O23 | C22 | O24 | 124.6° | 120.0° |
| C22 | O24 | H3 | 109.5° | 117.0° |
| C25 | C26 | C27 | 110.8° | 109.5° |
| C26 | C25 | C30 | 106.3° | 109.5° |
| C25 | C26 | H262 | 109.2° | 109.5° |
| C25 | C26 | H261 | 109.1° | 109.5° |
| C26 | C25 | H251 | 110.6° | 109.5° |
| C26 | C27 | C28 | 110.2° | 109.4° |
| C27 | C26 | H262 | 109.1° | 109.5° |
| C27 | C26 | H261 | 109.2° | 109.5° |
| C26 | C27 | H272 | 109.3° | 109.5° |
| C26 | C27 | H271 | 109.3° | 109.5° |
| C27 | C28 | C29 | 111.6° | 109.5° |
| C27 | C28 | H281 | 109.8° | 109.4° |
| C28 | C27 | H272 | 109.3° | 109.5° |
| C28 | C27 | H271 | 109.3° | 109.5° |
| C29 | C28 | H281 | 109.3° | 109.5° |
| C28 | C29 | H1 | 109.5° | 109.5° |
| C28 | C29 | H291 | 109.5° | 109.5° |
| C28 | C29 | H292 | 109.5° | 109.4° |
| C03 | C02 | C08 | 120.2° | 119.9° |
| C03 | C02 | F01 | 122.6° | 120.0° |
| C02 | C03 | C04 | 119.0° | 120.6° |
| C02 | C03 | H031 | 120.5° | 119.8° |
| C08 | C02 | F01 | 117.2° | 120.0° |
| C02 | C08 | C07 | 120.8° | 119.4° |
| C02 | C08 | N09 | 130.0° | 133.2° |
| C03 | C04 | C06 | 122.0° | 120.3° |
| C03 | C04 | F05 | 117.6° | 119.9° |
| C04 | C03 | H031 | 120.5° | 119.6° |
| C06 | C04 | F05 | 120.4° | 119.8° |
| C04 | C06 | C07 | 117.7° | 119.7° |
| C04 | C06 | H061 | 121.2° | 120.2° |
| C06 | C07 | C08 | 120.3° | 120.1° |
| C06 | C07 | C11 | 133.4° | 133.9° |
| C07 | C06 | H061 | 121.1° | 120.2° |
| C08 | C07 | C11 | 106.3° | 106.0° |
| C07 | C08 | N09 | 109.2° | 107.4° |
| C07 | C11 | C12 | 127.5° | 126.7° |
| C08 | N09 | H091 | 126.2° | 124.9° |
| C11 | C12 | N13 | 118.2° | 119.2° |
| C11 | C12 | N14 | 118.0° | 119.1° |
| N13 | C12 | N14 | 123.4° | 121.7° |
| C12 | N13 | C18 | 118.0° | 120.6° |
| C18 | C16 | F17 | 120.7° | 120.8° |
| C16 | C18 | N13 | 120.8° | 119.1° |
| C16 | C18 | N19 | 120.3° | 120.4° |
| N13 | C18 | N19 | 118.8° | 120.5° |
| C18 | N19 | H191 | 106.6° | 120.0° |
| C30 | C25 | H251 | 109.7° | 109.5° |
| C25 | C30 | H2 | 109.5° | 109.5° |
| C25 | C30 | H301 | 109.5° | 109.5° |
| C25 | C30 | H302 | 109.4° | 109.5° |
| H262 | C26 | H261 | 109.5° | 109.5° |
| H272 | C27 | H271 | 109.5° | 109.5° |
| H1 | C29 | H291 | 109.4° | 109.5° |
| H1 | C29 | H292 | 109.5° | 109.5° |
| H291 | C29 | H292 | 109.5° | 109.4° |
| H2 | C30 | H301 | 109.4° | 109.5° |
| H2 | C30 | H302 | 109.5° | 109.5° |
| H301 | C30 | H302 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | N09 | H101 | 180.0° | 179.7° |
| C10 | C11 | C07 | C06 | 179.7° | 180.0° |
| C10 | C11 | C07 | C08 | 1.8° | 0.0° |
| C10 | C11 | C07 | C12 | 173.1° | 180.0° |
| C11 | C10 | N09 | C08 | 1.6° | 0.0° |
| C10 | C11 | C12 | N13 | 175.1° | 0.0° |
| C10 | C11 | C12 | N14 | 1.6° | 180.0° |
| C11 | C10 | N09 | H091 | 178.4° | 179.9° |
| C10 | N09 | C08 | C02 | 179.3° | 180.0° |
| C10 | N09 | C08 | C07 | 0.5° | 0.0° |
| N09 | C10 | C11 | C07 | 2.2° | 0.0° |
| C10 | N09 | C08 | H091 | 180.0° | 179.9° |
| N09 | C10 | C11 | C12 | 175.6° | 180.0° |
| C16 | C15 | N14 | H151 | 180.0° | 179.7° |
| C16 | C15 | N14 | C12 | 1.4° | 0.0° |
| C15 | C16 | C18 | F17 | 178.6° | 180.0° |
| C15 | C16 | C18 | N13 | 0.0° | 0.0° |
| C15 | C16 | C18 | N19 | 179.2° | 179.9° |
| C15 | N14 | C12 | C11 | 176.5° | 180.0° |
| C15 | N14 | C12 | N13 | 3.3° | 0.0° |
| N14 | C15 | C16 | C18 | 0.2° | 0.0° |
| N14 | C15 | C16 | F17 | 178.9° | 180.0° |
| C21 | C20 | C28 | N19 | 118.4° | 120.0° |
| C21 | C20 | C28 | H201 | 120.8° | 120.0° |
| C21 | C20 | N19 | H201 | 119.8° | 119.9° |
| C20 | C21 | C22 | C25 | 122.5° | 120.0° |
| C20 | C21 | C22 | H211 | 119.8° | 120.0° |
| C20 | C21 | C25 | H211 | 118.8° | 120.0° |
| C20 | C21 | C22 | O23 | 13.3° | 0.0° |
| C20 | C21 | C22 | O24 | 168.5° | 180.0° |
| C20 | C21 | C25 | C26 | 41.0° | 60.0° |
| C21 | C20 | C28 | C27 | 69.7° | 60.0° |
| C21 | C20 | C28 | C29 | 51.3° | 60.0° |
| C21 | C20 | N19 | C18 | 163.8° | 155.0° |
| C20 | C21 | C25 | C30 | 75.5° | NaN° |
| C21 | C20 | C28 | H281 | 169.9° | 180.0° |
| C20 | C21 | C25 | H251 | 165.2° | 60.0° |
| C21 | C20 | N19 | H191 | 42.2° | 25.1° |
| C28 | C20 | N19 | H201 | 120.7° | 120.0° |
| C28 | C20 | C21 | C22 | 144.2° | 180.0° |
| C28 | C20 | C21 | C25 | 22.0° | 60.0° |
| C20 | C28 | C27 | C26 | 49.1° | 60.0° |
| C20 | C28 | C27 | C29 | 118.4° | 120.0° |
| C20 | C28 | C27 | H281 | 120.3° | 120.0° |
| C20 | C28 | C29 | H281 | 118.9° | 120.0° |
| C28 | C20 | N19 | C18 | 76.7° | 85.0° |
| C28 | C20 | C21 | H211 | 96.5° | 60.0° |
| C20 | C28 | C27 | H272 | 169.2° | 180.0° |
| C20 | C28 | C27 | H271 | 71.0° | 60.0° |
| C20 | C28 | C29 | H1 | 180.0° | 60.0° |
| C20 | C28 | C29 | H291 | 60.0° | 179.9° |
| C20 | C28 | C29 | H292 | 60.0° | 60.0° |
| C28 | C20 | N19 | H191 | 161.7° | 95.0° |
| N19 | C20 | C21 | C22 | 96.1° | 60.0° |
| N19 | C20 | C21 | C25 | 141.7° | 180.0° |
| N19 | C20 | C28 | C27 | 171.8° | 180.0° |
| N19 | C20 | C28 | C29 | 67.1° | 60.0° |
| C20 | N19 | C18 | C16 | 179.1° | 180.0° |
| C20 | N19 | C18 | N13 | 1.7° | 0.0° |
| C20 | N19 | C18 | H191 | 121.6° | 180.0° |
| N19 | C20 | C21 | H211 | 23.2° | 60.0° |
| N19 | C20 | C28 | H281 | 51.5° | 60.0° |
| C22 | C21 | C25 | H211 | 117.4° | 119.9° |
| C21 | C22 | O23 | O24 | 178.0° | 180.0° |
| C22 | C21 | C25 | C26 | 82.9° | 180.0° |
| C22 | C21 | C25 | C30 | 160.7° | 59.9° |
| C22 | C21 | C20 | H201 | 23.6° | 60.0° |
| C22 | C21 | C25 | H251 | 41.3° | 60.0° |
| C21 | C22 | O24 | H3 | 178.1° | 180.0° |
| C25 | C21 | C22 | O23 | 135.8° | 120.0° |
| C25 | C21 | C22 | O24 | 46.0° | 59.9° |
| C21 | C25 | C26 | C30 | 116.9° | 120.0° |
| C21 | C25 | C26 | H251 | 124.0° | 120.0° |
| C21 | C25 | C26 | C27 | 61.2° | 60.0° |
| C21 | C25 | C30 | H251 | 119.7° | 119.9° |
| C25 | C21 | C20 | H201 | 98.6° | 60.1° |
| C21 | C25 | C26 | H262 | 178.6° | 60.0° |
| C21 | C25 | C26 | H261 | 59.1° | 180.0° |
| C21 | C25 | C30 | H2 | 180.0° | 60.0° |
| C21 | C25 | C30 | H301 | 60.0° | 180.0° |
| C21 | C25 | C30 | H302 | 60.0° | 60.0° |
| O23 | C22 | C21 | H211 | 106.5° | 120.0° |
| O23 | C22 | O24 | H3 | 0.0° | 0.0° |
| O24 | C22 | C21 | H211 | 71.7° | 60.0° |
| C25 | C26 | C27 | H262 | 120.2° | 120.0° |
| C25 | C26 | C27 | H261 | 120.2° | 120.0° |
| C25 | C26 | C27 | C28 | 13.2° | 60.0° |
| C26 | C25 | C30 | H251 | 119.7° | 120.0° |
| C26 | C25 | C21 | H211 | 159.8° | 60.0° |
| C25 | C26 | H262 | H261 | 119.4° | 120.0° |
| C25 | C26 | C27 | H272 | 106.9° | 180.0° |
| C25 | C26 | C27 | H271 | 133.3° | 60.0° |
| C26 | C25 | C30 | H2 | 59.4° | 180.0° |
| C26 | C25 | C30 | H301 | 60.6° | 60.0° |
| C26 | C25 | C30 | H302 | 179.4° | 60.0° |
| C26 | C27 | C28 | H272 | 120.1° | 120.0° |
| C26 | C27 | C28 | H271 | 120.1° | 120.0° |
| C26 | C27 | C28 | C29 | 69.3° | 60.0° |
| C27 | C26 | C25 | C30 | 55.8° | 180.0° |
| C27 | C26 | H262 | H261 | 119.4° | 120.0° |
| C26 | C27 | C28 | H281 | 169.3° | 180.0° |
| C27 | C26 | C25 | H251 | 174.8° | 60.0° |
| C26 | C27 | H272 | H271 | 119.7° | 120.0° |
| C27 | C28 | C29 | H281 | 121.7° | 120.0° |
| C27 | C28 | C20 | H201 | 51.0° | 60.0° |
| C28 | C27 | C26 | H262 | 133.4° | 60.0° |
| C28 | C27 | C26 | H261 | 107.0° | 180.0° |
| C28 | C27 | H272 | H271 | 119.6° | 120.0° |
| C27 | C28 | C29 | H1 | 60.6° | 60.0° |
| C27 | C28 | C29 | H291 | 179.4° | 60.0° |
| C27 | C28 | C29 | H292 | 59.4° | 179.9° |
| C29 | C28 | C20 | H201 | 172.1° | 180.0° |
| C29 | C28 | C27 | H272 | 50.8° | 60.0° |
| C29 | C28 | C27 | H271 | 170.6° | 180.0° |
| C28 | C29 | H1 | H291 | 120.0° | 120.0° |
| C28 | C29 | H1 | H292 | 120.0° | 120.0° |
| C28 | C29 | H291 | H292 | 120.0° | 119.9° |
| C03 | C02 | C08 | F01 | 179.3° | 180.0° |
| C02 | C03 | C04 | H031 | 180.0° | 179.9° |
| C02 | C03 | C04 | C06 | 0.3° | 0.0° |
| C02 | C03 | C04 | F05 | 179.1° | 179.9° |
| C03 | C02 | C08 | C07 | 0.5° | 0.0° |
| C03 | C02 | C08 | N09 | 179.7° | 179.9° |
| C08 | C02 | C03 | C04 | 0.2° | 0.0° |
| C02 | C08 | C07 | C06 | 1.1° | 0.0° |
| C02 | C08 | C07 | N09 | 179.8° | 180.0° |
| C02 | C08 | C07 | C11 | 179.4° | 179.9° |
| C08 | C02 | C03 | H031 | 179.8° | 179.9° |
| C02 | C08 | N09 | H091 | 0.7° | 0.1° |
| F01 | C02 | C03 | C04 | 179.5° | 180.0° |
| F01 | C02 | C08 | C07 | 178.8° | 180.0° |
| F01 | C02 | C08 | N09 | 1.0° | 0.1° |
| F01 | C02 | C03 | H031 | 0.5° | 0.0° |
| C03 | C04 | C06 | F05 | 178.8° | 180.0° |
| C03 | C04 | C06 | C07 | 0.3° | 0.0° |
| C03 | C04 | C06 | H061 | 179.7° | 180.0° |
| C04 | C06 | C07 | H061 | 180.0° | 179.9° |
| C04 | C06 | C07 | C08 | 1.0° | 0.0° |
| C04 | C06 | C07 | C11 | 178.7° | 179.9° |
| C06 | C04 | C03 | H031 | 179.7° | 180.0° |
| F05 | C04 | C06 | C07 | 178.5° | 179.9° |
| F05 | C04 | C03 | H031 | 0.9° | 0.0° |
| F05 | C04 | C06 | H061 | 1.5° | 0.0° |
| C06 | C07 | C08 | C11 | 178.2° | 179.9° |
| C06 | C07 | C08 | N09 | 179.0° | 180.0° |
| C06 | C07 | C11 | C12 | 7.2° | 0.1° |
| C08 | C07 | C11 | C12 | 174.9° | 180.0° |
| C08 | C07 | C06 | H061 | 179.0° | 179.9° |
| C07 | C08 | N09 | H091 | 179.5° | 179.9° |
| C11 | C07 | C08 | N09 | 0.8° | 0.0° |
| C07 | C11 | C12 | N13 | 2.9° | 180.0° |
| C07 | C11 | C12 | N14 | 170.6° | 0.0° |
| C07 | C11 | C10 | H101 | 177.8° | 179.7° |
| C11 | C07 | C06 | H061 | 1.3° | 0.1° |
| C08 | N09 | C10 | H101 | 178.4° | 179.7° |
| C11 | C12 | N13 | N14 | 173.2° | 180.0° |
| C11 | C12 | N13 | C18 | 176.7° | 180.0° |
| C12 | C11 | C10 | H101 | 4.4° | 0.3° |
| C12 | N13 | C18 | C16 | 1.7° | 0.0° |
| C12 | N13 | C18 | N19 | 177.4° | 180.0° |
| N14 | C12 | N13 | C18 | 3.5° | 0.0° |
| C12 | N14 | C15 | H151 | 178.6° | 179.7° |
| C16 | C18 | N13 | N19 | 179.2° | 179.9° |
| C18 | C16 | C15 | H151 | 179.8° | 179.7° |
| C16 | C18 | N19 | H191 | 59.3° | 0.0° |
| F17 | C16 | C18 | N13 | 178.7° | 180.0° |
| F17 | C16 | C18 | N19 | 2.1° | 0.0° |
| F17 | C16 | C15 | H151 | 1.1° | 0.3° |
| N13 | C18 | N19 | H191 | 119.9° | 180.0° |
| C18 | N19 | C20 | H201 | 44.0° | 35.0° |
| C30 | C25 | C21 | H211 | 43.3° | 60.0° |
| C30 | C25 | C26 | H262 | 64.4° | 60.0° |
| C30 | C25 | C26 | H261 | 176.0° | 60.0° |
| C25 | C30 | H2 | H301 | 120.0° | 120.0° |
| C25 | C30 | H2 | H302 | 120.0° | 120.0° |
| C25 | C30 | H301 | H302 | 120.0° | 120.0° |
| H101 | C10 | N09 | H091 | 1.6° | 0.2° |
| H201 | C20 | C21 | H211 | 142.9° | 179.9° |
| H201 | C20 | C28 | H281 | 69.3° | 60.0° |
| H201 | C20 | N19 | H191 | 77.6° | 145.0° |
| H211 | C21 | C25 | H251 | 76.0° | 179.9° |
| H262 | C26 | C25 | H251 | 54.6° | 180.0° |
| H262 | C26 | C27 | H272 | 13.3° | 60.0° |
| H262 | C26 | C27 | H271 | 106.5° | 180.0° |
| H261 | C26 | C25 | H251 | 65.0° | 60.0° |
| H261 | C26 | C27 | H272 | 132.9° | 60.0° |
| H261 | C26 | C27 | H271 | 13.1° | 60.0° |
| H281 | C28 | C27 | H272 | 70.5° | 60.0° |
| H281 | C28 | C27 | H271 | 49.2° | 60.0° |
| H281 | C28 | C29 | H1 | 61.0° | 180.0° |
| H281 | C28 | C29 | H291 | 58.9° | 59.9° |
| H281 | C28 | C29 | H292 | 178.9° | 60.0° |
| H251 | C25 | C30 | H2 | 60.3° | 59.9° |
| H251 | C25 | C30 | H301 | 179.7° | 60.1° |
| H251 | C25 | C30 | H302 | 59.7° | 180.0° |
| H1 | C29 | H291 | H292 | 120.0° | 120.1° |
| H2 | C30 | H301 | H302 | 120.0° | 120.0° |
