XKW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C26 | O27 | sing | 1.43Å | 1.38Å | |
| C26 | C25 | sing | 1.51Å | 1.53Å | |
| C24 | C25 | doub | 1.34Å | 1.37Å | Aromatic |
| C24 | N23 | sing | 1.32Å | 1.43Å | Aromatic |
| C25 | S28 | sing | 1.76Å | 1.74Å | Aromatic |
| N23 | C22 | doub | 1.29Å | 1.32Å | Aromatic |
| C22 | S28 | sing | 1.71Å | 1.77Å | Aromatic |
| C22 | C03 | sing | 1.51Å | 1.57Å | |
| C02 | C03 | sing | 1.53Å | 1.58Å | |
| C02 | N01 | sing | 1.47Å | 1.50Å | |
| C03 | N04 | sing | 1.47Å | 1.47Å | |
| N04 | C05 | sing | 1.35Å | 1.43Å | |
| C05 | O06 | doub | 1.22Å | 1.23Å | |
| C05 | C07 | sing | 1.47Å | 1.54Å | |
| C08 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.44Å | Aromatic |
| C07 | N11 | sing | 1.38Å | 1.43Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| N11 | C10 | sing | 1.36Å | 1.42Å | Aromatic |
| C10 | C12 | sing | 1.48Å | 1.54Å | |
| C12 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | N17 | sing | 1.33Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| N17 | C16 | doub | 1.32Å | 1.37Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C18 | sing | 1.51Å | 1.52Å | |
| C18 | F21 | sing | 1.40Å | 1.34Å | |
| C18 | F19 | sing | 1.40Å | 1.34Å | |
| C18 | F20 | sing | 1.40Å | 1.34Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| N01 | H011 | sing | 1.01Å | 1.00Å | |
| N01 | H1 | sing | 1.01Å | 1.00Å | |
| N04 | H041 | sing | 0.97Å | 1.00Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| O27 | H271 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O27 | C26 | C25 | 109.4° | 109.5° |
| O27 | C26 | H261 | 109.5° | 109.5° |
| O27 | C26 | H262 | 109.5° | 109.4° |
| C26 | O27 | H271 | 109.5° | 114.0° |
| C26 | C25 | C24 | 133.9° | 126.0° |
| C26 | C25 | S28 | 120.2° | 126.1° |
| C25 | C26 | H261 | 109.5° | 109.4° |
| C25 | C26 | H262 | 109.5° | 109.5° |
| C25 | C24 | N23 | 118.5° | 114.5° |
| C24 | C25 | S28 | 105.7° | 107.9° |
| C25 | C24 | H241 | 120.8° | 122.7° |
| C24 | N23 | C22 | 110.8° | 117.2° |
| N23 | C24 | H241 | 120.8° | 122.8° |
| C25 | S28 | C22 | 93.4° | 90.3° |
| N23 | C22 | S28 | 111.6° | 110.1° |
| N23 | C22 | C03 | 131.9° | 125.0° |
| S28 | C22 | C03 | 116.5° | 124.9° |
| C22 | C03 | C02 | 103.8° | 109.5° |
| C22 | C03 | N04 | 116.7° | 109.5° |
| C22 | C03 | H031 | 106.2° | 109.5° |
| C03 | C02 | N01 | 115.9° | 109.5° |
| C02 | C03 | N04 | 115.7° | 109.4° |
| C03 | C02 | H021 | 107.8° | 109.4° |
| C03 | C02 | H022 | 107.8° | 109.4° |
| C02 | C03 | H031 | 106.2° | 109.4° |
| N01 | C02 | H021 | 107.8° | 109.5° |
| N01 | C02 | H022 | 107.8° | 109.5° |
| C02 | N01 | H011 | 109.5° | 111.0° |
| C02 | N01 | H1 | 109.4° | 111.0° |
| C03 | N04 | C05 | 125.7° | 120.0° |
| N04 | C03 | H031 | 107.5° | 109.5° |
| C03 | N04 | H041 | 117.2° | 120.0° |
| N04 | C05 | O06 | 117.0° | 120.0° |
| N04 | C05 | C07 | 124.2° | 120.0° |
| C05 | N04 | H041 | 117.2° | 120.0° |
| O06 | C05 | C07 | 118.9° | 120.0° |
| C05 | C07 | C08 | 129.3° | 126.0° |
| C05 | C07 | N11 | 126.3° | 126.0° |
| C07 | C08 | C09 | 109.5° | 107.5° |
| C08 | C07 | N11 | 104.4° | 108.0° |
| C07 | C08 | H081 | 125.3° | 126.3° |
| C08 | C09 | C10 | 109.6° | 107.6° |
| C09 | C08 | H081 | 125.3° | 126.3° |
| C08 | C09 | H091 | 125.2° | 126.2° |
| C07 | N11 | C10 | 112.5° | 108.6° |
| C07 | N11 | H111 | 123.7° | 125.7° |
| C09 | C10 | N11 | 104.0° | 108.3° |
| C09 | C10 | C12 | 128.5° | 125.8° |
| C10 | C09 | H091 | 125.2° | 126.2° |
| N11 | C10 | C12 | 127.4° | 125.8° |
| C10 | N11 | H111 | 123.8° | 125.7° |
| C10 | C12 | C13 | 122.7° | 119.8° |
| C10 | C12 | N17 | 120.7° | 119.7° |
| C13 | C12 | N17 | 116.6° | 120.5° |
| C12 | C13 | C14 | 122.4° | 119.1° |
| C12 | C13 | H131 | 118.8° | 120.4° |
| C12 | N17 | C16 | 119.9° | 121.6° |
| C13 | C14 | C15 | 120.8° | 118.5° |
| C14 | C13 | H131 | 118.8° | 120.5° |
| C13 | C14 | H141 | 119.6° | 120.8° |
| N17 | C16 | C15 | 124.8° | 120.9° |
| N17 | C16 | H161 | 117.6° | 119.6° |
| C14 | C15 | C16 | 115.5° | 119.4° |
| C14 | C15 | C18 | 122.5° | 120.3° |
| C15 | C14 | H141 | 119.6° | 120.7° |
| C16 | C15 | C18 | 122.0° | 120.3° |
| C15 | C16 | H161 | 117.6° | 119.5° |
| C15 | C18 | F21 | 112.6° | 109.5° |
| C15 | C18 | F19 | 113.9° | 109.4° |
| C15 | C18 | F20 | 113.4° | 109.5° |
| F21 | C18 | F19 | 105.1° | 109.5° |
| F21 | C18 | F20 | 105.8° | 109.5° |
| F19 | C18 | F20 | 105.3° | 109.4° |
| H261 | C26 | H262 | 109.5° | 109.5° |
| H021 | C02 | H022 | 109.5° | 109.5° |
| H011 | N01 | H1 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O27 | C26 | C25 | H261 | 120.0° | 120.0° |
| O27 | C26 | C25 | H262 | 120.0° | 120.0° |
| O27 | C26 | C25 | C24 | 96.4° | 90.0° |
| O27 | C26 | C25 | S28 | 78.3° | 89.4° |
| O27 | C26 | H261 | H262 | 120.0° | 120.0° |
| C26 | C25 | C24 | S28 | 175.2° | 179.5° |
| C26 | C25 | C24 | N23 | 177.1° | 180.0° |
| C26 | C25 | S28 | C22 | 177.3° | 179.9° |
| C26 | C25 | C24 | H241 | 2.9° | 0.4° |
| C25 | C26 | H261 | H262 | 120.0° | 120.1° |
| C25 | C26 | O27 | H271 | 180.0° | 179.9° |
| C25 | C24 | N23 | H241 | 180.0° | 179.5° |
| C25 | C24 | N23 | C22 | 1.6° | 0.3° |
| C24 | C25 | S28 | C22 | 1.3° | 0.4° |
| C24 | C25 | C26 | H261 | 143.6° | 150.0° |
| C24 | C25 | C26 | H262 | 23.6° | 30.0° |
| N23 | C24 | C25 | S28 | 1.9° | 0.5° |
| C24 | N23 | C22 | S28 | 0.4° | 0.0° |
| C24 | N23 | C22 | C03 | 178.8° | 179.7° |
| C25 | S28 | C22 | N23 | 0.6° | 0.3° |
| C25 | S28 | C22 | C03 | 178.1° | 180.0° |
| S28 | C25 | C24 | H241 | 178.1° | 179.9° |
| S28 | C25 | C26 | H261 | 41.7° | 30.6° |
| S28 | C25 | C26 | H262 | 161.7° | 150.6° |
| N23 | C22 | S28 | C03 | 178.6° | 179.7° |
| N23 | C22 | C03 | C02 | 15.7° | 75.3° |
| N23 | C22 | C03 | N04 | 112.8° | 44.7° |
| C22 | N23 | C24 | H241 | 178.4° | 179.9° |
| N23 | C22 | C03 | H031 | 127.4° | 164.7° |
| S28 | C22 | C03 | C02 | 166.0° | 105.0° |
| S28 | C22 | C03 | N04 | 65.5° | 135.0° |
| S28 | C22 | C03 | H031 | 54.3° | 15.0° |
| C22 | C03 | C02 | N04 | 129.1° | 120.0° |
| C22 | C03 | C02 | H031 | 111.8° | 120.0° |
| C22 | C03 | C02 | N01 | 150.5° | 175.0° |
| C22 | C03 | N04 | H031 | 119.1° | 120.1° |
| C22 | C03 | N04 | C05 | 93.2° | 155.0° |
| C22 | C03 | C02 | H021 | 88.6° | 55.0° |
| C22 | C03 | C02 | H022 | 29.6° | 65.0° |
| C22 | C03 | N04 | H041 | 86.8° | 25.0° |
| C03 | C02 | N01 | H021 | 120.9° | 120.0° |
| C03 | C02 | N01 | H022 | 120.9° | 120.0° |
| C02 | C03 | N04 | H031 | 118.4° | 120.0° |
| C02 | C03 | N04 | C05 | 144.3° | 85.0° |
| C03 | C02 | H021 | H022 | 117.1° | 120.0° |
| C03 | C02 | N01 | H011 | 180.0° | 180.0° |
| C03 | C02 | N01 | H1 | 60.0° | 56.0° |
| C02 | C03 | N04 | H041 | 35.7° | 95.0° |
| N01 | C02 | C03 | N04 | 80.4° | 55.0° |
| N01 | C02 | H021 | H022 | 117.0° | 120.0° |
| N01 | C02 | C03 | H031 | 38.7° | 65.0° |
| C02 | N01 | H011 | H1 | 120.0° | 124.0° |
| C03 | N04 | C05 | H041 | 180.0° | 180.0° |
| C03 | N04 | C05 | O06 | 0.3° | 0.0° |
| C03 | N04 | C05 | C07 | 178.8° | 180.0° |
| N04 | C03 | C02 | H021 | 40.5° | 65.0° |
| N04 | C03 | C02 | H022 | 158.7° | 175.0° |
| N04 | C05 | O06 | C07 | 178.5° | 180.0° |
| N04 | C05 | C07 | C08 | 45.8° | 179.8° |
| N04 | C05 | C07 | N11 | 131.6° | 0.0° |
| C05 | N04 | C03 | H031 | 25.9° | 34.9° |
| O06 | C05 | C07 | C08 | 135.8° | 0.2° |
| O06 | C05 | C07 | N11 | 46.8° | 180.0° |
| O06 | C05 | N04 | H041 | 179.7° | 180.0° |
| C05 | C07 | C08 | N11 | 177.8° | 179.8° |
| C05 | C07 | C08 | C09 | 179.1° | 179.8° |
| C05 | C07 | N11 | C10 | 178.8° | 180.0° |
| C05 | C07 | C08 | H081 | 0.9° | 0.1° |
| C07 | C05 | N04 | H041 | 1.2° | 0.0° |
| C05 | C07 | N11 | H111 | 1.2° | 0.2° |
| C07 | C08 | C09 | H081 | 180.0° | 179.9° |
| C07 | C08 | C09 | C10 | 1.4° | 0.1° |
| C08 | C07 | N11 | C10 | 0.9° | 0.1° |
| C07 | C08 | C09 | H091 | 178.7° | 179.9° |
| C08 | C07 | N11 | H111 | 179.1° | 180.0° |
| C09 | C08 | C07 | N11 | 1.3° | 0.0° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C08 | C09 | C10 | N11 | 0.8° | 0.2° |
| C08 | C09 | C10 | C12 | 179.4° | 180.0° |
| C07 | N11 | C10 | C09 | 0.1° | 0.2° |
| C07 | N11 | C10 | H111 | 180.0° | 179.9° |
| C07 | N11 | C10 | C12 | 178.6° | 180.0° |
| N11 | C07 | C08 | H081 | 178.7° | 179.9° |
| C09 | C10 | N11 | C12 | 178.6° | 179.8° |
| C09 | C10 | C12 | C13 | 0.4° | 180.0° |
| C09 | C10 | C12 | N17 | 179.2° | 0.0° |
| C10 | C09 | C08 | H081 | 178.6° | 180.0° |
| C09 | C10 | N11 | H111 | 179.9° | 179.9° |
| N11 | C10 | C12 | C13 | 177.9° | 0.2° |
| N11 | C10 | C12 | N17 | 0.9° | 179.8° |
| N11 | C10 | C09 | H091 | 179.3° | 179.8° |
| C10 | C12 | C13 | N17 | 178.8° | 180.0° |
| C10 | C12 | C13 | C14 | 179.1° | 180.0° |
| C10 | C12 | N17 | C16 | 179.1° | 180.0° |
| C10 | C12 | C13 | H131 | 0.9° | 0.2° |
| C12 | C10 | C09 | H091 | 0.6° | 0.1° |
| C12 | C10 | N11 | H111 | 1.5° | 0.1° |
| C12 | C13 | C14 | H131 | 180.0° | 179.8° |
| C13 | C12 | N17 | C16 | 0.2° | 0.0° |
| C12 | C13 | C14 | C15 | 0.6° | 0.3° |
| C12 | C13 | C14 | H141 | 179.4° | 179.7° |
| N17 | C12 | C13 | C14 | 0.2° | 0.0° |
| C12 | N17 | C16 | C15 | 0.5° | 0.3° |
| N17 | C12 | C13 | H131 | 179.8° | 179.8° |
| C12 | N17 | C16 | H161 | 179.5° | 179.7° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.8° | 0.5° |
| C13 | C14 | C15 | C18 | 179.7° | 180.0° |
| N17 | C16 | C15 | C14 | 0.8° | 0.5° |
| N17 | C16 | C15 | H161 | 180.0° | 180.0° |
| N17 | C16 | C15 | C18 | 179.7° | 180.0° |
| C14 | C15 | C16 | C18 | 179.5° | 179.5° |
| C14 | C15 | C18 | F21 | 2.9° | 90.0° |
| C14 | C15 | C18 | F19 | 116.7° | 150.0° |
| C14 | C15 | C18 | F20 | 123.0° | 30.1° |
| C15 | C14 | C13 | H131 | 179.4° | 180.0° |
| C14 | C15 | C16 | H161 | 179.2° | 179.5° |
| C16 | C15 | C18 | F21 | 176.6° | 90.5° |
| C16 | C15 | C18 | F19 | 63.9° | 29.5° |
| C16 | C15 | C18 | F20 | 56.5° | 149.4° |
| C16 | C15 | C14 | H141 | 179.2° | 179.5° |
| C15 | C18 | F21 | F19 | 124.6° | 120.0° |
| C15 | C18 | F21 | F20 | 124.3° | 120.1° |
| C15 | C18 | F19 | F20 | 124.8° | 120.0° |
| C18 | C15 | C14 | H141 | 0.3° | 0.0° |
| C18 | C15 | C16 | H161 | 0.3° | 0.0° |
| F21 | C18 | F19 | F20 | 111.5° | 120.0° |
| H131 | C13 | C14 | H141 | 0.6° | 0.0° |
| H261 | C26 | O27 | H271 | 60.0° | 60.0° |
| H262 | C26 | O27 | H271 | 60.0° | 60.0° |
| H021 | C02 | C03 | H031 | 159.6° | 175.0° |
| H021 | C02 | N01 | H011 | 59.1° | 60.0° |
| H021 | C02 | N01 | H1 | 179.1° | 176.0° |
| H022 | C02 | C03 | H031 | 82.2° | 55.0° |
| H022 | C02 | N01 | H011 | 59.0° | 60.0° |
| H022 | C02 | N01 | H1 | 61.0° | 64.0° |
| H031 | C03 | N04 | H041 | 154.1° | 145.0° |
| H081 | C08 | C09 | H091 | 1.3° | 0.0° |
