WXK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O07 | S06 | doub | 1.42Å | 1.47Å | |
| C01 | C02 | sing | 1.53Å | 1.54Å | |
| N05 | S06 | sing | 1.66Å | 1.71Å | |
| N05 | C02 | sing | 1.46Å | 1.46Å | |
| S06 | O08 | doub | 1.42Å | 1.46Å | |
| S06 | C09 | sing | 1.76Å | 1.82Å | |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| C02 | C04 | sing | 1.53Å | 1.53Å | |
| C10 | C09 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | N11 | sing | 1.32Å | 1.32Å | Aromatic |
| C03 | C04 | sing | 1.53Å | 1.53Å | |
| C09 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| N11 | C12 | doub | 1.32Å | 1.35Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.42Å | Aromatic |
| C12 | C19 | sing | 1.41Å | 1.38Å | Aromatic |
| C12 | N13 | sing | 1.38Å | 1.49Å | |
| C19 | C17 | sing | 1.47Å | 1.53Å | |
| N13 | C14 | sing | 1.34Å | 1.46Å | |
| C17 | O18 | doub | 1.22Å | 1.19Å | |
| C17 | N16 | sing | 1.35Å | 1.43Å | |
| C14 | N16 | sing | 1.34Å | 1.45Å | |
| C14 | O15 | doub | 1.22Å | 1.19Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| 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 | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| N13 | H131 | sing | 0.97Å | 1.00Å | |
| N16 | H161 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O07 | S06 | N05 | 111.9° | 106.4° |
| O07 | S06 | O08 | 103.5° | 123.1° |
| O07 | S06 | C09 | 113.0° | 106.4° |
| C01 | C02 | N05 | 118.6° | 115.6° |
| C01 | C02 | C03 | 118.0° | 117.5° |
| C01 | C02 | C04 | 117.4° | 117.5° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C02 | C01 | H012 | 109.4° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| S06 | N05 | C02 | 117.5° | 120.0° |
| N05 | S06 | O08 | 111.6° | 106.5° |
| N05 | S06 | C09 | 106.5° | 107.2° |
| S06 | N05 | H051 | 107.4° | 120.1° |
| N05 | C02 | C03 | 113.2° | 117.5° |
| N05 | C02 | C04 | 116.4° | 117.5° |
| C02 | N05 | H051 | 107.4° | 120.0° |
| O08 | S06 | C09 | 110.5° | 106.4° |
| S06 | C09 | C10 | 119.0° | 120.2° |
| S06 | C09 | C20 | 120.8° | 120.4° |
| C03 | C02 | C04 | 59.9° | 60.0° |
| C02 | C03 | C04 | 60.2° | 60.0° |
| C02 | C03 | H031 | 120.0° | 117.5° |
| C02 | C03 | H032 | 120.0° | 117.5° |
| C02 | C04 | C03 | 59.9° | 60.0° |
| C02 | C04 | H042 | 120.0° | 117.5° |
| C02 | C04 | H041 | 120.0° | 117.5° |
| C09 | C10 | N11 | 121.4° | 121.6° |
| C10 | C09 | C20 | 120.3° | 119.4° |
| C09 | C10 | H101 | 119.3° | 119.2° |
| C10 | N11 | C12 | 119.9° | 121.5° |
| N11 | C10 | H101 | 119.3° | 119.2° |
| C04 | C03 | H031 | 120.0° | 117.5° |
| C04 | C03 | H032 | 120.0° | 117.6° |
| C03 | C04 | H042 | 120.0° | 117.5° |
| C03 | C04 | H041 | 120.0° | 117.5° |
| C09 | C20 | C19 | 116.9° | 117.9° |
| C09 | C20 | H201 | 121.6° | 121.0° |
| N11 | C12 | C19 | 122.4° | 120.0° |
| N11 | C12 | N13 | 117.4° | 121.4° |
| C20 | C19 | C12 | 119.0° | 119.6° |
| C20 | C19 | C17 | 120.7° | 122.0° |
| C19 | C20 | H201 | 121.5° | 121.1° |
| C19 | C12 | N13 | 120.2° | 118.5° |
| C12 | C19 | C17 | 120.2° | 118.5° |
| C12 | N13 | C14 | 120.2° | 120.8° |
| C12 | N13 | H131 | 119.9° | 119.6° |
| C19 | C17 | O18 | 120.3° | 120.9° |
| C19 | C17 | N16 | 119.2° | 118.1° |
| N13 | C14 | N16 | 119.7° | 122.9° |
| N13 | C14 | O15 | 120.0° | 118.6° |
| C14 | N13 | H131 | 119.9° | 119.6° |
| O18 | C17 | N16 | 120.5° | 120.9° |
| C17 | N16 | C14 | 120.6° | 121.1° |
| C17 | N16 | H161 | 119.7° | 119.4° |
| N16 | C14 | O15 | 120.4° | 118.5° |
| C14 | N16 | H161 | 119.7° | 119.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H031 | C03 | H032 | 109.5° | 115.5° |
| H042 | C04 | H041 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O07 | S06 | N05 | O08 | 115.4° | 132.9° |
| O07 | S06 | N05 | C09 | 124.0° | 113.5° |
| O07 | S06 | N05 | C02 | 131.4° | 174.9° |
| O07 | S06 | O08 | C09 | 121.3° | 122.9° |
| O07 | S06 | C09 | C10 | 38.6° | 157.8° |
| O07 | S06 | C09 | C20 | 142.0° | 22.2° |
| O07 | S06 | N05 | H051 | 107.4° | 5.2° |
| C01 | C02 | N05 | S06 | 97.7° | 66.2° |
| C01 | C02 | N05 | C03 | 144.5° | 145.7° |
| C01 | C02 | N05 | C04 | 148.8° | 145.7° |
| C01 | C02 | C03 | C04 | 107.1° | 107.4° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | C02 | C03 | H031 | 143.3° | 145.1° |
| C01 | C02 | C03 | H032 | 2.4° | 0.1° |
| C01 | C02 | C04 | H042 | 1.4° | 0.0° |
| C01 | C02 | C04 | H041 | 142.5° | 145.0° |
| C01 | C02 | N05 | H051 | 141.1° | 113.8° |
| S06 | N05 | C02 | H051 | 121.1° | 179.9° |
| N05 | S06 | O08 | C09 | 118.3° | 114.1° |
| S06 | N05 | C02 | C03 | 117.8° | 148.1° |
| S06 | N05 | C02 | C04 | 51.1° | 79.5° |
| N05 | S06 | C09 | C10 | 84.6° | 88.7° |
| N05 | S06 | C09 | C20 | 94.8° | 91.3° |
| C02 | N05 | S06 | O08 | 16.1° | 52.2° |
| C02 | N05 | S06 | C09 | 104.6° | 61.4° |
| N05 | C02 | C03 | C04 | 108.2° | 107.5° |
| N05 | C02 | C01 | H011 | 180.0° | 88.0° |
| N05 | C02 | C01 | H012 | 60.0° | 32.1° |
| N05 | C02 | C01 | H013 | 60.0° | 152.1° |
| N05 | C02 | C03 | H031 | 1.4° | 0.0° |
| N05 | C02 | C03 | H032 | 142.3° | 145.0° |
| N05 | C02 | C04 | H042 | 147.8° | 145.0° |
| N05 | C02 | C04 | H041 | 6.7° | 0.0° |
| O08 | S06 | C09 | C10 | 154.0° | 24.9° |
| O08 | S06 | C09 | C20 | 26.6° | 155.0° |
| O08 | S06 | N05 | H051 | 137.2° | 127.7° |
| S06 | C09 | C10 | C20 | 179.4° | 180.0° |
| S06 | C09 | C10 | N11 | 179.8° | 180.0° |
| S06 | C09 | C20 | C19 | 179.7° | 180.0° |
| S06 | C09 | C10 | H101 | 0.2° | 0.0° |
| S06 | C09 | C20 | H201 | 0.2° | 0.1° |
| C09 | S06 | N05 | H051 | 16.6° | 118.7° |
| C02 | C03 | C04 | H031 | 109.5° | 107.4° |
| C02 | C03 | C04 | H032 | 109.5° | 107.5° |
| C03 | C02 | C01 | H011 | 37.2° | 57.8° |
| C03 | C02 | C01 | H012 | 82.9° | 177.8° |
| C03 | C02 | C01 | H013 | 157.2° | 62.2° |
| C02 | C03 | H031 | H032 | 144.6° | 145.6° |
| C03 | C02 | C04 | H042 | 109.5° | 107.5° |
| C03 | C02 | C04 | H041 | 109.4° | 107.5° |
| C03 | C02 | N05 | H051 | 3.4° | 31.9° |
| C04 | C02 | C01 | H011 | 31.5° | 126.4° |
| C04 | C02 | C01 | H012 | 151.5° | 113.6° |
| C04 | C02 | C01 | H013 | 88.5° | 6.4° |
| C02 | C04 | H042 | H041 | 144.8° | 145.7° |
| C04 | C02 | N05 | H051 | 70.0° | 100.5° |
| C09 | C10 | N11 | H101 | 180.0° | 179.9° |
| C09 | C10 | N11 | C12 | 0.0° | 0.0° |
| C10 | C09 | C20 | C19 | 0.3° | 0.0° |
| C10 | C09 | C20 | H201 | 179.6° | 179.9° |
| N11 | C10 | C09 | C20 | 0.4° | 0.0° |
| C10 | N11 | C12 | C19 | 0.4° | 0.0° |
| C10 | N11 | C12 | N13 | 179.9° | 179.9° |
| C04 | C03 | H031 | H032 | 144.7° | 145.7° |
| C03 | C04 | H042 | H041 | 144.8° | 145.6° |
| C09 | C20 | C19 | H201 | 180.0° | 179.9° |
| C09 | C20 | C19 | C12 | 0.0° | 0.0° |
| C09 | C20 | C19 | C17 | 179.7° | 179.9° |
| C20 | C09 | C10 | H101 | 179.6° | 179.9° |
| N11 | C12 | C19 | C20 | 0.4° | 0.0° |
| N11 | C12 | C19 | N13 | 179.5° | 180.0° |
| N11 | C12 | C19 | C17 | 179.9° | 180.0° |
| N11 | C12 | N13 | C14 | 179.9° | 179.7° |
| C12 | N11 | C10 | H101 | 180.0° | 180.0° |
| N11 | C12 | N13 | H131 | 0.1° | 0.1° |
| C20 | C19 | C12 | C17 | 179.7° | 179.9° |
| C20 | C19 | C12 | N13 | 179.9° | 180.0° |
| C20 | C19 | C17 | O18 | 0.1° | 0.1° |
| C20 | C19 | C17 | N16 | 180.0° | 179.7° |
| C19 | C12 | N13 | C14 | 0.6° | 0.3° |
| C12 | C19 | C17 | O18 | 179.8° | 180.0° |
| C12 | C19 | C17 | N16 | 0.3° | 0.3° |
| C12 | C19 | C20 | H201 | 180.0° | 179.9° |
| C19 | C12 | N13 | H131 | 179.4° | 179.9° |
| N13 | C12 | C19 | C17 | 0.4° | 0.0° |
| C12 | N13 | C14 | H131 | 180.0° | 179.6° |
| C12 | N13 | C14 | N16 | 0.6° | 0.4° |
| C12 | N13 | C14 | O15 | 180.0° | 179.7° |
| C19 | C17 | O18 | N16 | 179.9° | 179.7° |
| C19 | C17 | N16 | C14 | 0.4° | 0.3° |
| C17 | C19 | C20 | H201 | 0.3° | 0.0° |
| C19 | C17 | N16 | H161 | 179.6° | 179.8° |
| N13 | C14 | N16 | C17 | 0.6° | 0.1° |
| N13 | C14 | N16 | O15 | 179.4° | 179.9° |
| N13 | C14 | N16 | H161 | 179.4° | 179.9° |
| O18 | C17 | N16 | C14 | 179.7° | 179.9° |
| O18 | C17 | N16 | H161 | 0.3° | 0.1° |
| C17 | N16 | C14 | H161 | 180.0° | 180.0° |
| C17 | N16 | C14 | O15 | 179.9° | 180.0° |
| N16 | C14 | N13 | H131 | 179.3° | 180.0° |
| O15 | C14 | N13 | H131 | 0.0° | 0.1° |
| O15 | C14 | N16 | H161 | 0.1° | 0.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H031 | C03 | C04 | H042 | 141.1° | 145.0° |
| H031 | C03 | C04 | H041 | 0.0° | 0.1° |
| H032 | C03 | C04 | H042 | 0.1° | 0.0° |
| H032 | C03 | C04 | H041 | 141.0° | 145.0° |
