WDM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | sing | 1.53Å | 1.55Å | |
| C16 | O15 | sing | 1.43Å | 1.43Å | |
| C17 | N12 | sing | 1.47Å | 1.48Å | |
| O15 | C14 | sing | 1.43Å | 1.38Å | |
| O18 | C11 | doub | 1.21Å | 1.26Å | |
| C14 | C13 | sing | 1.53Å | 1.58Å | |
| N12 | C11 | sing | 1.35Å | 1.39Å | |
| N12 | C13 | sing | 1.47Å | 1.49Å | |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| S22 | C21 | doub | 1.71Å | 1.60Å | |
| C21 | C20 | sing | 1.40Å | 1.43Å | |
| C21 | N02 | sing | 1.35Å | 1.40Å | |
| C01 | N02 | sing | 1.46Å | 1.48Å | |
| N19 | C20 | sing | 1.39Å | 1.37Å | Aromatic |
| N19 | C08 | sing | 1.36Å | 1.37Å | Aromatic |
| C10 | S09 | sing | 1.81Å | 1.85Å | |
| C20 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| N02 | C03 | sing | 1.34Å | 1.41Å | |
| C08 | S09 | sing | 1.76Å | 1.74Å | |
| C08 | N07 | doub | 1.32Å | 1.36Å | Aromatic |
| C06 | N07 | sing | 1.33Å | 1.38Å | Aromatic |
| C06 | N04 | sing | 1.39Å | 1.40Å | |
| C03 | N04 | sing | 1.35Å | 1.40Å | |
| C03 | O23 | doub | 1.22Å | 1.25Å | |
| N04 | C05 | sing | 1.47Å | 1.44Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | 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 | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | O15 | 112.2° | 109.2° |
| C16 | C17 | N12 | 116.6° | 108.4° |
| C17 | C16 | H161 | 108.8° | 109.5° |
| C17 | C16 | H162 | 108.8° | 109.5° |
| C16 | C17 | H171 | 107.7° | 109.7° |
| C16 | C17 | H172 | 107.7° | 109.7° |
| C16 | O15 | C14 | 103.6° | 114.2° |
| O15 | C16 | H161 | 108.8° | 109.5° |
| O15 | C16 | H162 | 108.8° | 109.5° |
| C17 | N12 | C11 | 123.6° | 121.0° |
| C17 | N12 | C13 | 110.2° | 118.0° |
| N12 | C17 | H171 | 107.7° | 109.7° |
| N12 | C17 | H172 | 107.7° | 109.7° |
| O15 | C14 | C13 | 109.5° | 109.2° |
| O15 | C14 | H142 | 109.5° | 109.5° |
| O15 | C14 | H141 | 109.5° | 109.6° |
| O18 | C11 | N12 | 117.7° | 119.9° |
| O18 | C11 | C10 | 117.8° | 120.0° |
| C14 | C13 | N12 | 111.9° | 108.4° |
| C14 | C13 | H132 | 108.9° | 109.7° |
| C14 | C13 | H131 | 108.9° | 109.7° |
| C13 | C14 | H142 | 109.5° | 109.5° |
| C13 | C14 | H141 | 109.5° | 109.5° |
| C11 | N12 | C13 | 126.1° | 120.9° |
| N12 | C11 | C10 | 124.5° | 120.1° |
| N12 | C13 | H132 | 108.9° | 109.7° |
| N12 | C13 | H131 | 108.9° | 109.6° |
| C11 | C10 | S09 | 114.3° | 109.5° |
| C11 | C10 | H101 | 108.2° | 109.5° |
| C11 | C10 | H102 | 108.3° | 109.4° |
| S22 | C21 | C20 | 123.0° | 120.3° |
| S22 | C21 | N02 | 120.3° | 120.3° |
| C20 | C21 | N02 | 116.7° | 119.3° |
| C21 | C20 | N19 | 133.6° | 134.4° |
| C21 | C20 | C06 | 121.6° | 119.2° |
| C21 | N02 | C01 | 119.6° | 119.5° |
| C21 | N02 | C03 | 120.4° | 121.0° |
| C01 | N02 | C03 | 120.0° | 119.5° |
| N02 | C01 | H013 | 109.5° | 109.5° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| C20 | N19 | C08 | 108.2° | 106.7° |
| N19 | C20 | C06 | 104.8° | 106.4° |
| C20 | N19 | H191 | 125.9° | 126.6° |
| N19 | C08 | S09 | 125.6° | 125.3° |
| N19 | C08 | N07 | 111.5° | 109.4° |
| C08 | N19 | H191 | 125.9° | 126.7° |
| C10 | S09 | C08 | 111.5° | 100.0° |
| S09 | C10 | H101 | 108.2° | 109.5° |
| S09 | C10 | H102 | 108.2° | 109.5° |
| C20 | C06 | N07 | 111.5° | 107.6° |
| C20 | C06 | N04 | 122.1° | 118.8° |
| N02 | C03 | N04 | 123.3° | 121.6° |
| N02 | C03 | O23 | 119.0° | 119.2° |
| S09 | C08 | N07 | 123.0° | 125.4° |
| C08 | N07 | C06 | 104.1° | 110.0° |
| N07 | C06 | N04 | 126.4° | 133.7° |
| C06 | N04 | C03 | 115.9° | 120.0° |
| C06 | N04 | C05 | 123.8° | 120.0° |
| N04 | C03 | O23 | 117.7° | 119.2° |
| C03 | N04 | C05 | 120.2° | 120.0° |
| N04 | C05 | H051 | 109.5° | 109.5° |
| N04 | C05 | H052 | 109.5° | 109.5° |
| N04 | C05 | H053 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.4° |
| H051 | C05 | H052 | 109.5° | 109.5° |
| H051 | C05 | H053 | 109.5° | 109.4° |
| H052 | C05 | H053 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.4° |
| H132 | C13 | H131 | 109.5° | 109.7° |
| H142 | C14 | H141 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.6° |
| H171 | C17 | H172 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | O15 | H161 | 120.4° | 119.9° |
| C17 | C16 | O15 | H162 | 120.4° | 119.9° |
| C16 | C17 | N12 | H171 | 121.0° | 119.7° |
| C16 | C17 | N12 | H172 | 121.0° | 119.8° |
| C17 | C16 | O15 | C14 | 52.6° | 62.6° |
| C16 | C17 | N12 | C11 | 138.3° | 129.5° |
| C16 | C17 | N12 | C13 | 45.3° | 50.6° |
| C17 | C16 | H161 | H162 | 118.7° | 120.2° |
| C16 | C17 | H171 | H172 | 116.7° | 120.6° |
| O15 | C16 | C17 | N12 | 8.8° | 52.3° |
| C16 | O15 | C14 | C13 | 78.3° | 62.6° |
| C16 | O15 | C14 | H142 | 161.7° | 57.3° |
| C16 | O15 | C14 | H141 | 41.7° | 177.5° |
| O15 | C16 | H161 | H162 | 118.8° | 120.1° |
| O15 | C16 | C17 | H171 | 112.3° | 172.0° |
| O15 | C16 | C17 | H172 | 129.8° | 67.4° |
| C17 | N12 | C11 | O18 | 1.7° | 0.3° |
| C17 | N12 | C13 | C14 | 21.2° | 50.6° |
| C17 | N12 | C11 | C13 | 175.9° | 179.9° |
| C17 | N12 | C11 | C10 | 179.1° | 180.0° |
| C17 | N12 | C13 | H132 | 141.6° | 69.2° |
| C17 | N12 | C13 | H131 | 99.1° | 170.3° |
| N12 | C17 | C16 | H161 | 111.6° | 172.2° |
| N12 | C17 | C16 | H162 | 129.2° | 67.6° |
| N12 | C17 | H171 | H172 | 116.8° | 120.5° |
| O15 | C14 | C13 | H142 | 120.0° | 119.9° |
| O15 | C14 | C13 | H141 | 120.0° | 120.0° |
| O15 | C14 | C13 | N12 | 40.0° | 52.3° |
| O15 | C14 | C13 | H132 | 80.4° | 67.5° |
| O15 | C14 | C13 | H131 | 160.3° | 172.0° |
| O15 | C14 | H142 | H141 | 120.0° | 120.2° |
| C14 | O15 | C16 | H161 | 173.0° | 177.5° |
| C14 | O15 | C16 | H162 | 67.8° | 57.4° |
| O18 | C11 | N12 | C10 | 179.2° | 179.7° |
| O18 | C11 | N12 | C13 | 177.6° | 179.7° |
| O18 | C11 | C10 | S09 | 1.5° | 0.3° |
| O18 | C11 | C10 | H101 | 122.2° | 119.7° |
| O18 | C11 | C10 | H102 | 119.3° | 120.3° |
| C14 | C13 | N12 | C11 | 162.4° | 129.5° |
| C14 | C13 | N12 | H132 | 120.4° | 119.8° |
| C14 | C13 | N12 | H131 | 120.4° | 119.7° |
| C14 | C13 | H132 | H131 | 118.9° | 120.5° |
| C13 | C14 | H142 | H141 | 120.0° | 120.1° |
| N12 | C11 | C10 | S09 | 177.7° | 180.0° |
| N12 | C11 | C10 | H101 | 57.0° | 59.9° |
| N12 | C11 | C10 | H102 | 61.5° | 60.0° |
| C11 | N12 | C13 | H132 | 42.1° | 110.7° |
| C11 | N12 | C13 | H131 | 77.2° | 9.8° |
| C11 | N12 | C17 | H171 | 100.7° | 9.8° |
| C11 | N12 | C17 | H172 | 17.3° | 110.7° |
| C13 | N12 | C11 | C10 | 3.2° | 0.0° |
| N12 | C13 | H132 | H131 | 118.9° | 120.5° |
| N12 | C13 | C14 | H142 | 160.0° | 67.6° |
| N12 | C13 | C14 | H141 | 80.0° | 172.3° |
| C13 | N12 | C17 | H171 | 75.8° | 170.3° |
| C13 | N12 | C17 | H172 | 166.3° | 69.2° |
| C11 | C10 | S09 | H101 | 120.7° | 120.1° |
| C11 | C10 | S09 | H102 | 120.7° | 120.0° |
| C11 | C10 | S09 | C08 | 77.5° | 180.0° |
| C11 | C10 | H101 | H102 | 117.8° | 119.9° |
| S22 | C21 | C20 | N02 | 179.5° | 179.1° |
| S22 | C21 | N02 | C01 | 0.0° | 0.3° |
| S22 | C21 | C20 | N19 | 1.0° | 0.7° |
| S22 | C21 | C20 | C06 | 179.7° | 180.0° |
| S22 | C21 | N02 | C03 | 179.8° | 179.7° |
| C20 | C21 | N02 | C01 | 179.5° | 179.5° |
| C21 | C20 | N19 | C06 | 178.8° | 179.4° |
| C21 | C20 | N19 | C08 | 179.6° | 179.4° |
| C20 | C21 | N02 | C03 | 0.3° | 0.6° |
| C21 | C20 | C06 | N07 | 179.7° | 179.5° |
| C21 | C20 | C06 | N04 | 1.1° | 0.5° |
| C21 | C20 | N19 | H191 | 0.4° | 0.7° |
| C21 | N02 | C01 | C03 | 179.7° | 180.0° |
| N02 | C21 | C20 | N19 | 179.5° | 179.9° |
| N02 | C21 | C20 | C06 | 0.8° | 0.8° |
| C21 | N02 | C03 | N04 | 0.1° | 0.0° |
| C21 | N02 | C03 | O23 | 179.7° | 179.7° |
| C21 | N02 | C01 | H013 | 180.0° | 0.0° |
| C21 | N02 | C01 | H011 | 60.0° | 120.0° |
| C21 | N02 | C01 | H012 | 60.0° | 120.0° |
| C01 | N02 | C03 | N04 | 179.8° | 179.9° |
| C01 | N02 | C03 | O23 | 0.0° | 0.3° |
| N02 | C01 | H013 | H011 | 120.0° | 120.0° |
| N02 | C01 | H013 | H012 | 120.0° | 120.0° |
| N02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C20 | N19 | C08 | H191 | 180.0° | 180.0° |
| C20 | N19 | C08 | S09 | 179.2° | 179.9° |
| C20 | N19 | C08 | N07 | 0.5° | 0.0° |
| N19 | C20 | C06 | N07 | 0.7° | 0.0° |
| N19 | C20 | C06 | N04 | 179.9° | 180.0° |
| N19 | C08 | S09 | C10 | 10.5° | 180.0° |
| C08 | N19 | C20 | C06 | 0.7° | 0.0° |
| N19 | C08 | S09 | N07 | 179.6° | 180.0° |
| N19 | C08 | N07 | C06 | 0.1° | 0.0° |
| C10 | S09 | C08 | N07 | 169.2° | 0.0° |
| S09 | C10 | H101 | H102 | 117.8° | 120.0° |
| C20 | C06 | N07 | C08 | 0.4° | 0.0° |
| C20 | C06 | N07 | N04 | 179.1° | 180.0° |
| C20 | C06 | N04 | C03 | 0.7° | 0.1° |
| C20 | C06 | N04 | C05 | 179.4° | 180.0° |
| C06 | C20 | N19 | H191 | 179.3° | 180.0° |
| N02 | C03 | N04 | C06 | 0.1° | 0.4° |
| N02 | C03 | N04 | O23 | 179.8° | 179.7° |
| N02 | C03 | N04 | C05 | 180.0° | 179.7° |
| C03 | N02 | C01 | H013 | 0.3° | 180.0° |
| C03 | N02 | C01 | H011 | 119.8° | 60.0° |
| C03 | N02 | C01 | H012 | 120.3° | 60.0° |
| S09 | C08 | N07 | C06 | 179.6° | 179.9° |
| C08 | S09 | C10 | H101 | 161.8° | 59.9° |
| C08 | S09 | C10 | H102 | 43.3° | 60.0° |
| S09 | C08 | N19 | H191 | 0.8° | 0.1° |
| C08 | N07 | C06 | N04 | 179.5° | 180.0° |
| N07 | C08 | N19 | H191 | 179.5° | 180.0° |
| N07 | C06 | N04 | C03 | 179.7° | 179.9° |
| N07 | C06 | N04 | C05 | 0.4° | 0.0° |
| C06 | N04 | C03 | C05 | 179.9° | 179.9° |
| C06 | N04 | C03 | O23 | 179.9° | 180.0° |
| C06 | N04 | C05 | H051 | 180.0° | 180.0° |
| C06 | N04 | C05 | H052 | 60.0° | 59.9° |
| C06 | N04 | C05 | H053 | 60.0° | 60.1° |
| C03 | N04 | C05 | H051 | 0.1° | 0.1° |
| C03 | N04 | C05 | H052 | 119.9° | 119.9° |
| C03 | N04 | C05 | H053 | 120.1° | 120.0° |
| O23 | C03 | N04 | C05 | 0.2° | 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° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H051 | C05 | H052 | H053 | 120.0° | 120.0° |
| H132 | C13 | C14 | H142 | 39.6° | 172.6° |
| H132 | C13 | C14 | H141 | 159.6° | 52.5° |
| H131 | C13 | C14 | H142 | 79.6° | 52.1° |
| H131 | C13 | C14 | H141 | 40.4° | 68.0° |
| H161 | C16 | C17 | H171 | 127.3° | 68.1° |
| H161 | C16 | C17 | H172 | 9.4° | 52.5° |
| H162 | C16 | C17 | H171 | 8.1° | 52.1° |
| H162 | C16 | C17 | H172 | 109.8° | 172.6° |
