WDJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C05 | N04 | sing | 1.46Å | 1.47Å | |
| O24 | C03 | doub | 1.22Å | 1.23Å | |
| N04 | C03 | sing | 1.35Å | 1.43Å | |
| N04 | C06 | sing | 1.39Å | 1.38Å | |
| N07 | C06 | sing | 1.33Å | 1.39Å | Aromatic |
| N07 | C08 | doub | 1.32Å | 1.36Å | Aromatic |
| C03 | N02 | sing | 1.34Å | 1.42Å | |
| C06 | C21 | doub | 1.39Å | 1.41Å | Aromatic |
| C08 | S09 | sing | 1.76Å | 1.75Å | |
| C08 | N20 | sing | 1.36Å | 1.38Å | Aromatic |
| S09 | C10 | sing | 1.81Å | 1.86Å | |
| N02 | C01 | sing | 1.46Å | 1.47Å | |
| N02 | C22 | sing | 1.35Å | 1.42Å | |
| C17 | C16 | sing | 1.53Å | 1.54Å | |
| C17 | N12 | sing | 1.47Å | 1.49Å | |
| C21 | N20 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.41Å | 1.45Å | |
| C11 | N12 | sing | 1.47Å | 1.56Å | |
| C11 | C10 | sing | 1.53Å | 1.57Å | |
| C22 | O23 | doub | 1.22Å | 1.22Å | |
| C16 | S15 | sing | 1.82Å | 1.69Å | |
| N12 | C13 | sing | 1.46Å | 1.50Å | |
| S15 | O18 | doub | 1.42Å | 1.42Å | |
| S15 | O19 | doub | 1.42Å | 1.41Å | |
| S15 | C14 | sing | 1.82Å | 1.70Å | |
| C13 | C14 | sing | 1.53Å | 1.55Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H053 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| N20 | H201 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | N04 | C03 | 117.9° | 119.9° |
| C05 | N04 | C06 | 122.6° | 120.0° |
| N04 | C05 | H051 | 109.5° | 109.5° |
| N04 | C05 | H052 | 109.5° | 109.5° |
| N04 | C05 | H053 | 109.5° | 109.5° |
| O24 | C03 | N04 | 119.6° | 119.2° |
| O24 | C03 | N02 | 120.9° | 119.2° |
| C03 | N04 | C06 | 119.6° | 120.0° |
| N04 | C03 | N02 | 119.4° | 121.6° |
| N04 | C06 | N07 | 129.2° | 133.7° |
| N04 | C06 | C21 | 119.7° | 118.8° |
| C06 | N07 | C08 | 103.9° | 110.0° |
| N07 | C06 | C21 | 111.0° | 107.6° |
| N07 | C08 | S09 | 127.6° | 125.4° |
| N07 | C08 | N20 | 112.2° | 109.3° |
| C03 | N02 | C01 | 115.2° | 119.5° |
| C03 | N02 | C22 | 123.6° | 121.0° |
| C06 | C21 | N20 | 105.6° | 106.4° |
| C06 | C21 | C22 | 124.1° | 119.2° |
| S09 | C08 | N20 | 120.1° | 125.3° |
| C08 | S09 | C10 | 111.6° | 100.0° |
| C08 | N20 | C21 | 107.2° | 106.7° |
| C08 | N20 | H201 | 126.4° | 126.6° |
| S09 | C10 | C11 | 105.8° | 109.5° |
| S09 | C10 | H101 | 110.4° | 109.5° |
| S09 | C10 | H102 | 110.4° | 109.4° |
| C01 | N02 | C22 | 121.2° | 119.5° |
| N02 | C01 | H013 | 109.5° | 109.5° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| N02 | C01 | H011 | 109.4° | 109.5° |
| N02 | C22 | C21 | 113.6° | 119.3° |
| N02 | C22 | O23 | 121.0° | 120.3° |
| C16 | C17 | N12 | 116.1° | 109.8° |
| C17 | C16 | S15 | 115.6° | 108.7° |
| C16 | C17 | H172 | 107.8° | 109.4° |
| C16 | C17 | H171 | 107.8° | 109.5° |
| C17 | C16 | H162 | 107.9° | 109.5° |
| C17 | C16 | H161 | 107.9° | 109.6° |
| C17 | N12 | C11 | 111.1° | 111.0° |
| C17 | N12 | C13 | 114.9° | 112.4° |
| N12 | C17 | H172 | 107.8° | 109.4° |
| N12 | C17 | H171 | 107.7° | 109.4° |
| N20 | C21 | C22 | 130.4° | 134.4° |
| C21 | N20 | H201 | 126.4° | 126.7° |
| C21 | C22 | O23 | 125.4° | 120.4° |
| N12 | C11 | C10 | 115.7° | 109.4° |
| C11 | N12 | C13 | 119.5° | 111.0° |
| N12 | C11 | H112 | 107.9° | 109.4° |
| N12 | C11 | H111 | 107.9° | 109.5° |
| C10 | C11 | H112 | 107.9° | 109.5° |
| C10 | C11 | H111 | 107.9° | 109.5° |
| C11 | C10 | H101 | 110.4° | 109.5° |
| C11 | C10 | H102 | 110.4° | 109.5° |
| C16 | S15 | O18 | 108.8° | 108.7° |
| C16 | S15 | O19 | 106.9° | 108.7° |
| C16 | S15 | C14 | 104.8° | 101.0° |
| S15 | C16 | H162 | 107.9° | 109.6° |
| S15 | C16 | H161 | 107.9° | 109.7° |
| N12 | C13 | C14 | 115.2° | 109.9° |
| N12 | C13 | H132 | 108.0° | 109.4° |
| N12 | C13 | H131 | 108.0° | 109.3° |
| O18 | S15 | O19 | 118.9° | 119.3° |
| O18 | S15 | C14 | 108.1° | 108.7° |
| O19 | S15 | C14 | 108.5° | 108.8° |
| S15 | C14 | C13 | 115.7° | 108.7° |
| S15 | C14 | H142 | 107.9° | 109.6° |
| S15 | C14 | H141 | 107.9° | 109.8° |
| C14 | C13 | H132 | 108.0° | 109.4° |
| C14 | C13 | H131 | 108.0° | 109.4° |
| C13 | C14 | H142 | 107.9° | 109.6° |
| C13 | C14 | H141 | 107.9° | 109.6° |
| H112 | C11 | H111 | 109.5° | 109.5° |
| H132 | C13 | H131 | 109.5° | 109.3° |
| H172 | C17 | H171 | 109.5° | 109.3° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.4° |
| H051 | C05 | H052 | 109.5° | 109.5° |
| H051 | C05 | H053 | 109.4° | 109.5° |
| H052 | C05 | H053 | 109.4° | 109.4° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H142 | C14 | H141 | 109.5° | 109.6° |
| H162 | C16 | H161 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | N04 | C03 | O24 | 0.1° | 0.2° |
| C05 | N04 | C03 | C06 | 180.0° | 180.0° |
| C05 | N04 | C06 | N07 | 0.0° | 0.0° |
| C05 | N04 | C03 | N02 | 179.8° | 179.9° |
| C05 | N04 | C06 | C21 | 179.9° | 180.0° |
| N04 | C05 | H051 | H052 | 120.0° | 120.1° |
| N04 | C05 | H051 | H053 | 120.0° | 120.0° |
| N04 | C05 | H052 | H053 | 120.0° | 120.0° |
| O24 | C03 | N04 | N02 | 180.0° | 179.8° |
| O24 | C03 | N04 | C06 | 179.9° | 179.8° |
| O24 | C03 | N02 | C01 | 0.0° | 0.2° |
| O24 | C03 | N02 | C22 | 179.9° | 179.8° |
| C03 | N04 | C06 | N07 | 179.9° | 180.0° |
| C03 | N04 | C06 | C21 | 0.1° | 0.0° |
| N04 | C03 | N02 | C01 | 180.0° | 180.0° |
| N04 | C03 | N02 | C22 | 0.1° | 0.1° |
| C03 | N04 | C05 | H051 | 180.0° | 0.0° |
| C03 | N04 | C05 | H052 | 60.0° | 120.1° |
| C03 | N04 | C05 | H053 | 60.0° | 120.0° |
| N04 | C06 | N07 | C21 | 179.9° | 179.9° |
| N04 | C06 | N07 | C08 | 180.0° | 180.0° |
| C06 | N04 | C03 | N02 | 0.1° | 0.1° |
| N04 | C06 | C21 | N20 | 180.0° | 180.0° |
| N04 | C06 | C21 | C22 | 0.1° | 0.0° |
| C06 | N04 | C05 | H051 | 0.0° | 180.0° |
| C06 | N04 | C05 | H052 | 120.0° | 59.9° |
| C06 | N04 | C05 | H053 | 120.0° | 60.0° |
| C06 | N07 | C08 | S09 | 180.0° | 180.0° |
| C06 | N07 | C08 | N20 | 0.2° | 0.0° |
| N07 | C06 | C21 | N20 | 0.1° | 0.0° |
| N07 | C06 | C21 | C22 | 179.9° | 180.0° |
| C08 | N07 | C06 | C21 | 0.2° | 0.0° |
| N07 | C08 | S09 | N20 | 179.8° | 179.9° |
| N07 | C08 | S09 | C10 | 166.2° | 0.0° |
| N07 | C08 | N20 | C21 | 0.1° | 0.0° |
| N07 | C08 | N20 | H201 | 179.9° | 180.0° |
| C03 | N02 | C01 | C22 | 179.9° | 179.9° |
| C03 | N02 | C22 | C21 | 0.1° | 0.1° |
| C03 | N02 | C22 | O23 | 179.9° | 180.0° |
| C03 | N02 | C01 | H013 | 180.0° | 90.0° |
| C03 | N02 | C01 | H012 | 60.0° | 150.0° |
| C03 | N02 | C01 | H011 | 60.0° | 30.1° |
| C06 | C21 | N20 | C08 | 0.0° | 0.0° |
| C06 | C21 | C22 | N02 | 0.1° | 0.0° |
| C06 | C21 | N20 | C22 | 179.9° | 180.0° |
| C06 | C21 | C22 | O23 | 179.9° | 180.0° |
| C06 | C21 | N20 | H201 | 179.9° | 180.0° |
| S09 | C08 | N20 | C21 | 179.9° | 180.0° |
| C08 | S09 | C10 | C11 | 70.2° | 180.0° |
| C08 | S09 | C10 | H101 | 170.3° | 60.0° |
| C08 | S09 | C10 | H102 | 49.2° | 60.0° |
| S09 | C08 | N20 | H201 | 0.1° | 0.1° |
| N20 | C08 | S09 | C10 | 14.0° | 180.0° |
| C08 | N20 | C21 | H201 | 180.0° | 180.0° |
| C08 | N20 | C21 | C22 | 179.9° | 180.0° |
| S09 | C10 | C11 | N12 | 123.2° | 180.0° |
| S09 | C10 | C11 | H101 | 119.4° | 120.0° |
| S09 | C10 | C11 | H102 | 119.4° | 119.9° |
| S09 | C10 | C11 | H112 | 115.9° | 60.1° |
| S09 | C10 | C11 | H111 | 2.3° | 60.0° |
| S09 | C10 | H101 | H102 | 121.7° | 120.0° |
| C01 | N02 | C22 | C21 | 180.0° | 180.0° |
| C01 | N02 | C22 | O23 | 0.0° | 0.0° |
| N02 | C01 | H013 | H012 | 120.0° | 120.0° |
| N02 | C01 | H013 | H011 | 120.0° | 120.0° |
| N02 | C01 | H012 | H011 | 120.0° | 120.0° |
| N02 | C22 | C21 | N20 | 180.0° | 180.0° |
| N02 | C22 | C21 | O23 | 180.0° | 180.0° |
| C22 | N02 | C01 | H013 | 0.1° | 90.0° |
| C22 | N02 | C01 | H012 | 119.9° | 30.0° |
| C22 | N02 | C01 | H011 | 120.1° | 150.0° |
| C16 | C17 | N12 | H172 | 121.0° | 120.1° |
| C16 | C17 | N12 | H171 | 121.0° | 120.2° |
| C16 | C17 | N12 | C11 | 166.0° | 163.0° |
| C17 | C16 | S15 | H162 | 120.9° | 119.7° |
| C17 | C16 | S15 | H161 | 120.9° | 119.8° |
| C16 | C17 | N12 | C13 | 54.4° | 72.0° |
| C17 | C16 | S15 | O18 | 76.6° | 166.6° |
| C17 | C16 | S15 | O19 | 153.8° | 62.1° |
| C17 | C16 | S15 | C14 | 38.8° | 52.4° |
| C16 | C17 | H172 | H171 | 117.0° | 119.9° |
| C17 | C16 | H162 | H161 | 117.2° | 120.4° |
| C17 | N12 | C11 | C13 | 137.5° | 125.8° |
| C17 | N12 | C11 | C10 | 136.4° | 170.0° |
| N12 | C17 | C16 | S15 | 8.2° | 62.7° |
| C17 | N12 | C13 | C14 | 44.1° | 72.0° |
| C17 | N12 | C11 | H112 | 102.7° | 70.0° |
| C17 | N12 | C11 | H111 | 15.5° | 50.0° |
| C17 | N12 | C13 | H132 | 164.9° | 48.2° |
| C17 | N12 | C13 | H131 | 76.7° | 167.9° |
| N12 | C17 | H172 | H171 | 116.9° | 119.8° |
| N12 | C17 | C16 | H162 | 129.1° | 177.6° |
| N12 | C17 | C16 | H161 | 112.7° | 57.1° |
| N20 | C21 | C22 | O23 | 0.0° | 0.0° |
| C22 | C21 | N20 | H201 | 0.0° | 0.0° |
| N12 | C11 | C10 | H112 | 120.9° | 119.9° |
| N12 | C11 | C10 | H111 | 120.9° | 120.0° |
| C11 | N12 | C13 | C14 | 180.0° | 163.0° |
| N12 | C11 | H112 | H111 | 117.2° | 120.0° |
| C11 | N12 | C13 | H132 | 59.1° | 76.8° |
| C11 | N12 | C13 | H131 | 59.2° | 42.9° |
| C11 | N12 | C17 | H172 | 45.1° | 42.9° |
| C11 | N12 | C17 | H171 | 73.0° | 76.9° |
| N12 | C11 | C10 | H101 | 117.4° | 60.0° |
| N12 | C11 | C10 | H102 | 3.8° | 60.1° |
| C10 | C11 | N12 | C13 | 1.1° | 64.2° |
| C10 | C11 | H112 | H111 | 117.2° | 120.1° |
| C11 | C10 | H101 | H102 | 121.7° | 120.1° |
| C16 | S15 | O18 | O19 | 122.7° | 125.3° |
| C16 | S15 | O18 | C14 | 113.2° | 109.1° |
| C16 | S15 | O19 | C14 | 112.5° | 109.2° |
| C16 | S15 | C14 | C13 | 48.1° | 52.3° |
| S15 | C16 | C17 | H172 | 129.2° | 177.2° |
| S15 | C16 | C17 | H171 | 112.7° | 57.5° |
| C16 | S15 | C14 | H142 | 72.8° | 67.4° |
| C16 | S15 | C14 | H141 | 169.0° | 172.2° |
| S15 | C16 | H162 | H161 | 117.2° | 120.5° |
| N12 | C13 | C14 | S15 | 9.7° | 62.6° |
| N12 | C13 | C14 | H132 | 120.8° | 120.2° |
| N12 | C13 | C14 | H131 | 120.8° | 120.1° |
| C13 | N12 | C11 | H112 | 119.8° | 55.8° |
| C13 | N12 | C11 | H111 | 122.0° | 175.9° |
| N12 | C13 | H132 | H131 | 117.4° | 119.7° |
| C13 | N12 | C17 | H172 | 175.4° | 167.9° |
| C13 | N12 | C17 | H171 | 66.6° | 48.1° |
| N12 | C13 | C14 | H142 | 111.2° | 57.1° |
| N12 | C13 | C14 | H141 | 130.6° | 177.4° |
| O18 | S15 | O19 | C14 | 123.9° | 125.5° |
| O18 | S15 | C14 | C13 | 67.8° | 166.5° |
| O18 | S15 | C14 | H142 | 171.3° | 46.8° |
| O18 | S15 | C14 | H141 | 53.1° | 73.6° |
| O18 | S15 | C16 | H162 | 162.5° | 73.7° |
| O18 | S15 | C16 | H161 | 44.3° | 46.8° |
| O19 | S15 | C14 | C13 | 162.1° | 62.0° |
| O19 | S15 | C14 | H142 | 41.2° | 178.2° |
| O19 | S15 | C14 | H141 | 77.0° | 57.9° |
| O19 | S15 | C16 | H162 | 32.9° | 57.6° |
| O19 | S15 | C16 | H161 | 85.3° | 178.1° |
| S15 | C14 | C13 | H142 | 120.9° | 119.7° |
| S15 | C14 | C13 | H141 | 120.9° | 120.0° |
| S15 | C14 | C13 | H132 | 111.1° | 57.5° |
| S15 | C14 | C13 | H131 | 130.5° | 177.3° |
| S15 | C14 | H142 | H141 | 117.2° | 120.5° |
| C14 | S15 | C16 | H162 | 82.1° | 172.0° |
| C14 | S15 | C16 | H161 | 159.7° | 67.5° |
| C14 | C13 | H132 | H131 | 117.4° | 119.8° |
| C13 | C14 | H142 | H141 | 117.1° | 120.3° |
| H112 | C11 | C10 | H101 | 3.5° | 59.9° |
| H112 | C11 | C10 | H102 | 124.7° | NaN° |
| H111 | C11 | C10 | H101 | 121.7° | 180.0° |
| H111 | C11 | C10 | H102 | 117.1° | 59.9° |
| H132 | C13 | C14 | H142 | 127.9° | 177.3° |
| H132 | C13 | C14 | H141 | 9.8° | 62.4° |
| H131 | C13 | C14 | H142 | 9.6° | 63.0° |
| H131 | C13 | C14 | H141 | 108.6° | 57.3° |
| H172 | C17 | C16 | H162 | 109.9° | 57.5° |
| H172 | C17 | C16 | H161 | 8.3° | 62.9° |
| H171 | C17 | C16 | H162 | 8.1° | 62.3° |
| H171 | C17 | C16 | H161 | 126.4° | 177.3° |
| H013 | C01 | H012 | H011 | 120.0° | 120.0° |
| H051 | C05 | H052 | H053 | 119.9° | 119.9° |
