WDG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O18 | C16 | doub | 1.21Å | 1.25Å | |
| O17 | C16 | sing | 1.34Å | 1.25Å | |
| C16 | C15 | sing | 1.51Å | 1.59Å | |
| C19 | C15 | sing | 1.53Å | 1.52Å | |
| C19 | C20 | sing | 1.53Å | 1.55Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C20 | N12 | sing | 1.47Å | 1.51Å | |
| N12 | C13 | sing | 1.47Å | 1.47Å | |
| N12 | C11 | sing | 1.47Å | 1.55Å | |
| C10 | C11 | sing | 1.53Å | 1.56Å | |
| C10 | S09 | sing | 1.81Å | 1.89Å | |
| O24 | C23 | doub | 1.22Å | 1.22Å | |
| C23 | C22 | sing | 1.41Å | 1.44Å | |
| C23 | N02 | sing | 1.35Å | 1.42Å | |
| N21 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| N21 | C08 | sing | 1.36Å | 1.38Å | Aromatic |
| C01 | N02 | sing | 1.46Å | 1.52Å | |
| C22 | C06 | doub | 1.39Å | 1.41Å | Aromatic |
| S09 | C08 | sing | 1.76Å | 1.77Å | |
| N02 | C03 | sing | 1.35Å | 1.44Å | |
| C08 | N07 | doub | 1.32Å | 1.37Å | Aromatic |
| C06 | N07 | sing | 1.33Å | 1.39Å | Aromatic |
| C06 | N04 | sing | 1.39Å | 1.38Å | |
| C03 | N04 | sing | 1.35Å | 1.43Å | |
| C03 | O25 | doub | 1.22Å | 1.22Å | |
| N04 | C05 | sing | 1.47Å | 1.50Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | 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 | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| N21 | H211 | sing | 0.97Å | 1.00Å | |
| O17 | H3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | C16 | O17 | 125.4° | 120.0° |
| O18 | C16 | C15 | 117.8° | 120.0° |
| O17 | C16 | C15 | 116.8° | 120.0° |
| C16 | O17 | H3 | 109.5° | 117.0° |
| C16 | C15 | C19 | 110.0° | 109.6° |
| C16 | C15 | C14 | 108.8° | 109.6° |
| C16 | C15 | H151 | 107.7° | 109.5° |
| C15 | C19 | C20 | 115.9° | 109.3° |
| C19 | C15 | C14 | 113.0° | 109.1° |
| C19 | C15 | H151 | 108.6° | 109.5° |
| C15 | C19 | H191 | 107.8° | 109.5° |
| C15 | C19 | H192 | 107.9° | 109.5° |
| C19 | C20 | N12 | 118.5° | 109.5° |
| C19 | C20 | H201 | 107.2° | 109.5° |
| C19 | C20 | H202 | 107.2° | 109.5° |
| C20 | C19 | H191 | 107.9° | 109.5° |
| C20 | C19 | H192 | 107.8° | 109.5° |
| C15 | C14 | C13 | 111.0° | 109.3° |
| C14 | C15 | H151 | 108.6° | 109.5° |
| C15 | C14 | H141 | 109.1° | 109.5° |
| C15 | C14 | H142 | 109.1° | 109.5° |
| C14 | C13 | N12 | 116.5° | 109.5° |
| C14 | C13 | H132 | 107.7° | 109.5° |
| C14 | C13 | H131 | 107.7° | 109.5° |
| C13 | C14 | H141 | 109.1° | 109.5° |
| C13 | C14 | H142 | 109.1° | 109.5° |
| C20 | N12 | C13 | 107.9° | 111.2° |
| C20 | N12 | C11 | 108.4° | 111.0° |
| N12 | C20 | H201 | 107.2° | 109.4° |
| N12 | C20 | H202 | 107.2° | 109.5° |
| C13 | N12 | C11 | 112.2° | 111.0° |
| N12 | C13 | H132 | 107.7° | 109.4° |
| N12 | C13 | H131 | 107.7° | 109.5° |
| N12 | C11 | C10 | 115.1° | 109.5° |
| N12 | C11 | H111 | 108.1° | 109.5° |
| N12 | C11 | H112 | 108.0° | 109.4° |
| C11 | C10 | S09 | 116.5° | 109.5° |
| C11 | C10 | H101 | 107.7° | 109.5° |
| C11 | C10 | H102 | 107.7° | 109.5° |
| C10 | C11 | H111 | 108.0° | 109.5° |
| C10 | C11 | H112 | 108.1° | 109.5° |
| C10 | S09 | C08 | 109.9° | 100.0° |
| S09 | C10 | H101 | 107.7° | 109.5° |
| S09 | C10 | H102 | 107.7° | 109.5° |
| O24 | C23 | C22 | 125.4° | 120.4° |
| O24 | C23 | N02 | 120.4° | 120.3° |
| C22 | C23 | N02 | 114.3° | 119.3° |
| C23 | C22 | N21 | 129.8° | 134.4° |
| C23 | C22 | C06 | 124.5° | 119.3° |
| C23 | N02 | C01 | 119.4° | 119.5° |
| C23 | N02 | C03 | 121.9° | 121.0° |
| C22 | N21 | C08 | 107.5° | 106.7° |
| N21 | C22 | C06 | 105.7° | 106.3° |
| C22 | N21 | H211 | 126.3° | 126.6° |
| N21 | C08 | S09 | 123.4° | 125.3° |
| N21 | C08 | N07 | 111.4° | 109.3° |
| C08 | N21 | H211 | 126.3° | 126.6° |
| C01 | N02 | C03 | 118.6° | 119.5° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| N02 | C01 | H013 | 109.4° | 109.5° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| C22 | C06 | N07 | 110.5° | 107.6° |
| C22 | C06 | N04 | 120.1° | 118.8° |
| S09 | C08 | N07 | 125.2° | 125.4° |
| N02 | C03 | N04 | 120.1° | 121.6° |
| N02 | C03 | O25 | 120.9° | 119.2° |
| C08 | N07 | C06 | 104.9° | 110.0° |
| N07 | C06 | N04 | 129.3° | 133.7° |
| C06 | N04 | C03 | 119.0° | 120.1° |
| C06 | N04 | C05 | 121.4° | 119.9° |
| N04 | C03 | O25 | 119.0° | 119.2° |
| C03 | N04 | C05 | 119.6° | 120.0° |
| N04 | C05 | H051 | 109.5° | 109.5° |
| N04 | C05 | H052 | 109.4° | 109.5° |
| N04 | C05 | H053 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.4° | 109.4° |
| H132 | C13 | H131 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.4° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.4° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.4° |
| H051 | C05 | H052 | 109.5° | 109.5° |
| H051 | C05 | H053 | 109.5° | 109.5° |
| H052 | C05 | H053 | 109.5° | 109.4° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | C16 | O17 | C15 | 179.2° | 180.0° |
| O18 | C16 | C15 | C19 | 40.5° | 119.7° |
| O18 | C16 | C15 | C14 | 164.8° | 0.0° |
| O18 | C16 | C15 | H151 | 77.7° | 120.2° |
| O18 | C16 | O17 | H3 | 0.0° | 0.0° |
| O17 | C16 | C15 | C19 | 138.8° | 60.2° |
| O17 | C16 | C15 | C14 | 14.5° | 180.0° |
| O17 | C16 | C15 | H151 | 103.1° | 59.9° |
| C16 | C15 | C19 | C14 | 121.8° | 120.0° |
| C16 | C15 | C19 | H151 | 117.6° | 120.1° |
| C16 | C15 | C19 | C20 | 158.7° | 177.6° |
| C16 | C15 | C14 | H151 | 117.0° | 120.2° |
| C16 | C15 | C14 | C13 | 169.0° | 177.6° |
| C16 | C15 | C14 | H141 | 48.8° | 62.4° |
| C16 | C15 | C14 | H142 | 70.7° | 57.7° |
| C16 | C15 | C19 | H191 | 80.4° | 62.4° |
| C16 | C15 | C19 | H192 | 37.7° | 57.7° |
| C15 | C16 | O17 | H3 | 179.2° | 180.0° |
| C15 | C19 | C20 | H191 | 120.9° | 120.0° |
| C15 | C19 | C20 | H192 | 120.9° | 119.9° |
| C19 | C15 | C14 | H151 | 120.5° | 119.8° |
| C19 | C15 | C14 | C13 | 46.6° | 57.6° |
| C15 | C19 | C20 | N12 | 36.3° | 59.2° |
| C15 | C19 | C20 | H201 | 85.0° | 179.1° |
| C15 | C19 | C20 | H202 | 157.6° | 60.8° |
| C19 | C15 | C14 | H141 | 73.7° | 177.6° |
| C19 | C15 | C14 | H142 | 166.8° | 62.3° |
| C15 | C19 | H191 | H192 | 117.1° | 120.0° |
| C20 | C19 | C15 | C14 | 36.8° | 57.6° |
| C19 | C20 | N12 | H201 | 121.3° | 120.0° |
| C19 | C20 | N12 | H202 | 121.3° | 120.0° |
| C19 | C20 | N12 | C13 | 42.9° | 61.8° |
| C19 | C20 | N12 | C11 | 164.6° | 174.2° |
| C20 | C19 | C15 | H151 | 83.7° | 62.2° |
| C19 | C20 | H201 | H202 | 115.9° | 120.0° |
| C20 | C19 | H191 | H192 | 117.1° | 120.1° |
| C15 | C14 | C13 | H141 | 120.2° | 120.0° |
| C15 | C14 | C13 | H142 | 120.2° | 120.0° |
| C15 | C14 | C13 | N12 | 59.5° | 59.2° |
| C15 | C14 | C13 | H132 | 179.5° | 60.8° |
| C15 | C14 | C13 | H131 | 61.5° | 179.2° |
| C15 | C14 | H141 | H142 | 119.3° | 120.1° |
| C14 | C15 | C19 | H191 | 157.8° | 177.6° |
| C14 | C15 | C19 | H192 | 84.1° | 62.3° |
| C14 | C13 | N12 | C20 | 55.2° | 61.7° |
| C14 | C13 | N12 | H132 | 121.0° | 120.0° |
| C14 | C13 | N12 | H131 | 121.0° | 120.0° |
| C14 | C13 | N12 | C11 | 174.5° | 174.2° |
| C14 | C13 | H132 | H131 | 116.8° | 120.0° |
| C13 | C14 | C15 | H151 | 73.9° | 62.2° |
| C13 | C14 | H141 | H142 | 119.3° | 120.1° |
| C20 | N12 | C13 | C11 | 119.3° | 124.1° |
| C20 | N12 | C11 | C10 | 76.7° | 65.8° |
| C20 | N12 | C13 | H132 | 176.2° | 58.2° |
| C20 | N12 | C13 | H131 | 65.8° | 178.3° |
| N12 | C20 | H201 | H202 | 115.9° | 119.9° |
| C20 | N12 | C11 | H111 | 162.5° | 54.2° |
| C20 | N12 | C11 | H112 | 44.1° | 174.2° |
| N12 | C20 | C19 | H191 | 157.2° | 179.2° |
| N12 | C20 | C19 | H192 | 84.7° | 60.8° |
| C13 | N12 | C11 | C10 | 164.3° | 170.0° |
| N12 | C13 | H132 | H131 | 116.8° | 120.0° |
| C13 | N12 | C20 | H201 | 78.4° | 178.2° |
| C13 | N12 | C20 | H202 | 164.2° | 58.2° |
| C13 | N12 | C11 | H111 | 43.5° | 70.0° |
| C13 | N12 | C11 | H112 | 74.9° | 50.0° |
| N12 | C13 | C14 | H141 | 60.8° | 179.1° |
| N12 | C13 | C14 | H142 | 179.7° | 60.8° |
| N12 | C11 | C10 | H111 | 120.8° | 120.0° |
| N12 | C11 | C10 | H112 | 120.8° | 120.0° |
| N12 | C11 | C10 | S09 | 146.5° | 180.0° |
| N12 | C11 | C10 | H101 | 92.5° | 60.0° |
| N12 | C11 | C10 | H102 | 25.4° | 60.0° |
| C11 | N12 | C13 | H132 | 64.5° | 65.9° |
| C11 | N12 | C13 | H131 | 53.5° | 54.2° |
| C11 | N12 | C20 | H201 | 43.3° | 54.1° |
| C11 | N12 | C20 | H202 | 74.1° | 65.8° |
| N12 | C11 | H111 | H112 | 117.4° | 119.9° |
| C11 | C10 | S09 | H101 | 121.0° | 120.0° |
| C11 | C10 | S09 | H102 | 121.0° | 120.0° |
| C11 | C10 | S09 | C08 | 146.1° | 180.0° |
| C11 | C10 | H101 | H102 | 116.8° | 120.0° |
| C10 | C11 | H111 | H112 | 117.5° | 120.1° |
| C10 | S09 | C08 | N21 | 5.1° | 179.7° |
| C10 | S09 | C08 | N07 | 174.7° | 0.1° |
| S09 | C10 | H101 | H102 | 116.8° | 120.0° |
| S09 | C10 | C11 | H111 | 25.7° | 60.0° |
| S09 | C10 | C11 | H112 | 92.7° | 60.0° |
| O24 | C23 | C22 | N02 | 179.6° | 180.0° |
| O24 | C23 | C22 | N21 | 0.3° | 0.3° |
| O24 | C23 | N02 | C01 | 1.0° | 0.1° |
| O24 | C23 | C22 | C06 | 180.0° | 180.0° |
| O24 | C23 | N02 | C03 | 179.7° | 180.0° |
| C23 | C22 | N21 | C06 | 179.7° | 179.7° |
| C23 | C22 | N21 | C08 | 179.9° | 180.0° |
| C22 | C23 | N02 | C01 | 179.4° | 180.0° |
| C22 | C23 | N02 | C03 | 0.6° | 0.1° |
| C23 | C22 | C06 | N07 | 179.8° | 180.0° |
| C23 | C22 | C06 | N04 | 0.5° | 0.1° |
| C23 | C22 | N21 | H211 | 0.1° | 0.3° |
| N02 | C23 | C22 | N21 | 179.9° | 179.7° |
| C23 | N02 | C01 | C03 | 178.8° | 179.9° |
| N02 | C23 | C22 | C06 | 0.4° | 0.1° |
| C23 | N02 | C03 | N04 | 0.9° | 0.1° |
| C23 | N02 | C03 | O25 | 179.8° | 180.0° |
| C23 | N02 | C01 | H012 | 180.0° | 0.1° |
| C23 | N02 | C01 | H013 | 60.0° | 120.0° |
| C23 | N02 | C01 | H011 | 60.0° | 120.1° |
| C22 | N21 | C08 | H211 | 180.0° | 179.7° |
| C22 | N21 | C08 | S09 | 179.5° | 179.9° |
| C22 | N21 | C08 | N07 | 0.3° | 0.3° |
| N21 | C22 | C06 | N07 | 0.1° | 0.2° |
| N21 | C22 | C06 | N04 | 179.8° | 179.8° |
| C08 | N21 | C22 | C06 | 0.2° | 0.3° |
| N21 | C08 | S09 | N07 | 179.8° | 179.8° |
| N21 | C08 | N07 | C06 | 0.2° | 0.2° |
| C01 | N02 | C03 | N04 | 179.7° | 180.0° |
| C01 | N02 | C03 | O25 | 1.0° | 0.1° |
| N02 | C01 | H012 | H013 | 120.0° | 120.1° |
| N02 | C01 | H012 | H011 | 120.0° | 120.0° |
| N02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C22 | C06 | N07 | C08 | 0.1° | 0.1° |
| C22 | C06 | N07 | N04 | 179.7° | 179.9° |
| C22 | C06 | N04 | C03 | 0.7° | 0.1° |
| C22 | C06 | N04 | C05 | 179.2° | 180.0° |
| C06 | C22 | N21 | H211 | 179.8° | 180.0° |
| S09 | C08 | N07 | C06 | 179.6° | 180.0° |
| C08 | S09 | C10 | H101 | 25.1° | 60.0° |
| C08 | S09 | C10 | H102 | 92.9° | 60.0° |
| S09 | C08 | N21 | H211 | 0.5° | 0.2° |
| N02 | C03 | N04 | C06 | 0.9° | 0.1° |
| N02 | C03 | N04 | O25 | 179.3° | 179.9° |
| N02 | C03 | N04 | C05 | 179.4° | 180.0° |
| C03 | N02 | C01 | H012 | 1.2° | 179.9° |
| C03 | N02 | C01 | H013 | 118.8° | 59.9° |
| C03 | N02 | C01 | H011 | 121.2° | 60.0° |
| C08 | N07 | C06 | N04 | 179.6° | 180.0° |
| N07 | C08 | N21 | H211 | 179.7° | 180.0° |
| N07 | C06 | N04 | C03 | 179.6° | 180.0° |
| N07 | C06 | N04 | C05 | 1.1° | 0.1° |
| C06 | N04 | C03 | C05 | 178.5° | 179.9° |
| C06 | N04 | C03 | O25 | 179.8° | 180.0° |
| C06 | N04 | C05 | H051 | 180.0° | 179.9° |
| C06 | N04 | C05 | H052 | 60.0° | 59.9° |
| C06 | N04 | C05 | H053 | 60.0° | 60.1° |
| C03 | N04 | C05 | H051 | 1.5° | 0.0° |
| C03 | N04 | C05 | H052 | 121.5° | 120.0° |
| C03 | N04 | C05 | H053 | 118.5° | 120.1° |
| O25 | C03 | N04 | C05 | 1.3° | 0.1° |
| N04 | C05 | H051 | H052 | 120.0° | 120.0° |
| N04 | C05 | H051 | H053 | 120.0° | 120.0° |
| N04 | C05 | H052 | H053 | 120.0° | 120.0° |
| H101 | C10 | C11 | H111 | 146.7° | 60.0° |
| H101 | C10 | C11 | H112 | 28.3° | 179.9° |
| H102 | C10 | C11 | H111 | 95.4° | 180.0° |
| H102 | C10 | C11 | H112 | 146.3° | 60.0° |
| H132 | C13 | C14 | H141 | 60.2° | 59.2° |
| H132 | C13 | C14 | H142 | 59.3° | 179.3° |
| H131 | C13 | C14 | H141 | 178.2° | 60.8° |
| H131 | C13 | C14 | H142 | 58.7° | 59.2° |
| H151 | C15 | C14 | H141 | 165.8° | 57.8° |
| H151 | C15 | C14 | H142 | 46.3° | 177.8° |
| H151 | C15 | C19 | H191 | 37.2° | 57.8° |
| H151 | C15 | C19 | H192 | 155.4° | 177.8° |
| H201 | C20 | C19 | H191 | 35.9° | 60.9° |
| H201 | C20 | C19 | H192 | 154.0° | 59.2° |
| H202 | C20 | C19 | H191 | 81.5° | 59.2° |
| H202 | C20 | C19 | H192 | 36.6° | 179.2° |
| H012 | C01 | H013 | H011 | 120.0° | 119.9° |
| H051 | C05 | H052 | H053 | 120.0° | 120.0° |
