WDD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O22 | C03 | doub | 1.22Å | 1.25Å | |
| C05 | N04 | sing | 1.47Å | 1.46Å | |
| C03 | N04 | sing | 1.35Å | 1.40Å | |
| C03 | N02 | sing | 1.34Å | 1.44Å | |
| C01 | N02 | sing | 1.47Å | 1.40Å | |
| N04 | C06 | sing | 1.39Å | 1.43Å | |
| C16 | O15 | sing | 1.43Å | 1.41Å | |
| C16 | C17 | sing | 1.53Å | 1.50Å | |
| N02 | C20 | sing | 1.35Å | 1.47Å | |
| O15 | C14 | sing | 1.43Å | 1.43Å | |
| C17 | N12 | sing | 1.47Å | 1.54Å | |
| C06 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C06 | N07 | sing | 1.33Å | 1.43Å | Aromatic |
| C20 | C19 | sing | 1.41Å | 1.46Å | |
| C20 | O21 | doub | 1.22Å | 1.23Å | |
| C14 | C13 | sing | 1.53Å | 1.57Å | |
| C19 | N18 | sing | 1.39Å | 1.45Å | Aromatic |
| N07 | C08 | doub | 1.32Å | 1.39Å | Aromatic |
| N12 | C13 | sing | 1.47Å | 1.51Å | |
| N12 | C11 | sing | 1.47Å | 1.51Å | |
| C11 | C10 | sing | 1.53Å | 1.60Å | |
| N18 | C08 | sing | 1.36Å | 1.42Å | Aromatic |
| C08 | N09 | sing | 1.38Å | 1.47Å | |
| C10 | N09 | sing | 1.46Å | 1.50Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| 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 | |
| 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 | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| 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 | |
| N09 | H091 | sing | 0.97Å | 1.00Å | |
| N18 | H181 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O22 | C03 | N04 | 121.7° | 119.2° |
| O22 | C03 | N02 | 119.2° | 119.2° |
| C05 | N04 | C03 | 114.8° | 120.0° |
| C05 | N04 | C06 | 124.0° | 120.0° |
| N04 | C05 | H051 | 109.5° | 109.4° |
| N04 | C05 | H052 | 109.5° | 109.5° |
| N04 | C05 | H053 | 109.5° | 109.4° |
| N04 | C03 | N02 | 119.1° | 121.7° |
| C03 | N04 | C06 | 121.1° | 120.0° |
| C03 | N02 | C01 | 118.8° | 119.5° |
| C03 | N02 | C20 | 120.6° | 121.0° |
| C01 | N02 | C20 | 120.7° | 119.5° |
| N02 | C01 | H013 | 109.5° | 109.5° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| N02 | C01 | H012 | 109.4° | 109.4° |
| N04 | C06 | C19 | 121.3° | 118.8° |
| N04 | C06 | N07 | 130.1° | 133.7° |
| O15 | C16 | C17 | 108.9° | 109.3° |
| C16 | O15 | C14 | 113.0° | 113.8° |
| O15 | C16 | H162 | 109.6° | 109.5° |
| O15 | C16 | H161 | 109.6° | 109.5° |
| C16 | C17 | N12 | 109.0° | 109.3° |
| C17 | C16 | H162 | 109.6° | 109.5° |
| C17 | C16 | H161 | 109.6° | 109.5° |
| C16 | C17 | H172 | 109.6° | 109.5° |
| C16 | C17 | H171 | 109.6° | 109.6° |
| N02 | C20 | C19 | 117.2° | 119.3° |
| N02 | C20 | O21 | 117.1° | 120.3° |
| O15 | C14 | C13 | 109.3° | 109.3° |
| O15 | C14 | H142 | 109.5° | 109.5° |
| O15 | C14 | H141 | 109.5° | 109.5° |
| C17 | N12 | C13 | 108.8° | 110.8° |
| C17 | N12 | C11 | 107.6° | 111.0° |
| N12 | C17 | H172 | 109.6° | 109.5° |
| N12 | C17 | H171 | 109.6° | 109.5° |
| C19 | C06 | N07 | 108.6° | 107.5° |
| C06 | C19 | C20 | 120.6° | 119.2° |
| C06 | C19 | N18 | 106.0° | 106.3° |
| C06 | N07 | C08 | 109.8° | 110.0° |
| C19 | C20 | O21 | 125.6° | 120.3° |
| C20 | C19 | N18 | 133.4° | 134.4° |
| C14 | C13 | N12 | 111.7° | 109.3° |
| C14 | C13 | H132 | 108.9° | 109.5° |
| C14 | C13 | H131 | 108.9° | 109.5° |
| C13 | C14 | H142 | 109.5° | 109.5° |
| C13 | C14 | H141 | 109.5° | 109.5° |
| C19 | N18 | C08 | 109.5° | 106.7° |
| C19 | N18 | H181 | 125.2° | 126.6° |
| N07 | C08 | N18 | 106.1° | 109.4° |
| N07 | C08 | N09 | 124.9° | 125.3° |
| C13 | N12 | C11 | 111.7° | 111.0° |
| N12 | C13 | H132 | 108.9° | 109.5° |
| N12 | C13 | H131 | 108.9° | 109.5° |
| N12 | C11 | C10 | 115.4° | 109.5° |
| N12 | C11 | H112 | 108.0° | 109.5° |
| N12 | C11 | H111 | 108.0° | 109.5° |
| C11 | C10 | N09 | 115.9° | 109.5° |
| C11 | C10 | H101 | 107.8° | 109.4° |
| C11 | C10 | H102 | 107.8° | 109.4° |
| C10 | C11 | H112 | 107.9° | 109.4° |
| C10 | C11 | H111 | 107.9° | 109.5° |
| N18 | C08 | N09 | 129.0° | 125.3° |
| C08 | N18 | H181 | 125.2° | 126.6° |
| C08 | N09 | C10 | 127.6° | 120.0° |
| C08 | N09 | H091 | 104.8° | 120.0° |
| N09 | C10 | H101 | 107.9° | 109.5° |
| N09 | C10 | H102 | 107.8° | 109.4° |
| C10 | N09 | H091 | 104.7° | 120.0° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H112 | C11 | H111 | 109.5° | 109.4° |
| H132 | C13 | H131 | 109.5° | 109.5° |
| H142 | C14 | H141 | 109.5° | 109.5° |
| H162 | C16 | H161 | 109.5° | 109.6° |
| H172 | C17 | H171 | 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 | 109.4° | 109.4° |
| H052 | C05 | H053 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O22 | C03 | N04 | C05 | 1.1° | 0.1° |
| O22 | C03 | N04 | N02 | 179.9° | 179.9° |
| O22 | C03 | N02 | C01 | 1.2° | 0.4° |
| O22 | C03 | N04 | C06 | 179.9° | 179.5° |
| O22 | C03 | N02 | C20 | 177.8° | 179.6° |
| C05 | N04 | C03 | C06 | 178.9° | 179.7° |
| C05 | N04 | C03 | N02 | 179.0° | 180.0° |
| C05 | N04 | C06 | C19 | 179.9° | 179.7° |
| C05 | N04 | C06 | N07 | 0.6° | 0.2° |
| N04 | C05 | H051 | H052 | 120.0° | 120.0° |
| N04 | C05 | H051 | H053 | 120.0° | 119.9° |
| N04 | C05 | H052 | H053 | 120.0° | 120.0° |
| N04 | C03 | N02 | C01 | 178.9° | 179.7° |
| N04 | C03 | N02 | C20 | 2.1° | 0.3° |
| C03 | N04 | C06 | C19 | 1.4° | 0.1° |
| C03 | N04 | C06 | N07 | 178.1° | 179.9° |
| C03 | N04 | C05 | H051 | 180.0° | 0.1° |
| C03 | N04 | C05 | H052 | 60.0° | 120.0° |
| C03 | N04 | C05 | H053 | 60.0° | 120.0° |
| C03 | N02 | C01 | C20 | 179.0° | 180.0° |
| N02 | C03 | N04 | C06 | 0.2° | 0.4° |
| C03 | N02 | C20 | C19 | 3.1° | 0.0° |
| C03 | N02 | C20 | O21 | 179.9° | 180.0° |
| C03 | N02 | C01 | H013 | 180.0° | 90.0° |
| C03 | N02 | C01 | H011 | 60.0° | 150.0° |
| C03 | N02 | C01 | H012 | 60.0° | 30.0° |
| C01 | N02 | C20 | C19 | 177.8° | 180.0° |
| C01 | N02 | C20 | O21 | 1.1° | 0.0° |
| N02 | C01 | H013 | H011 | 120.0° | 120.0° |
| N02 | C01 | H013 | H012 | 120.0° | 120.0° |
| N02 | C01 | H011 | H012 | 120.0° | 119.9° |
| N04 | C06 | C19 | N07 | 179.6° | 180.0° |
| N04 | C06 | C19 | C20 | 0.2° | 0.2° |
| N04 | C06 | C19 | N18 | 179.9° | 180.0° |
| N04 | C06 | N07 | C08 | 179.5° | 180.0° |
| C06 | N04 | C05 | H051 | 1.2° | 179.6° |
| C06 | N04 | C05 | H052 | 118.8° | 60.4° |
| C06 | N04 | C05 | H053 | 121.2° | 59.7° |
| O15 | C16 | C17 | H162 | 119.9° | 119.9° |
| O15 | C16 | C17 | H161 | 119.9° | 120.0° |
| O15 | C16 | C17 | N12 | 63.3° | 56.8° |
| C16 | O15 | C14 | C13 | 59.0° | 58.7° |
| C16 | O15 | C14 | H142 | 61.0° | 178.6° |
| C16 | O15 | C14 | H141 | 179.0° | 61.3° |
| O15 | C16 | H162 | H161 | 120.3° | 120.1° |
| O15 | C16 | C17 | H172 | 56.6° | 63.1° |
| O15 | C16 | C17 | H171 | 176.8° | 176.8° |
| C17 | C16 | O15 | C14 | 66.2° | 58.6° |
| C16 | C17 | N12 | H172 | 119.9° | 119.9° |
| C16 | C17 | N12 | H171 | 119.9° | 120.0° |
| C16 | C17 | N12 | C13 | 56.9° | 58.5° |
| C16 | C17 | N12 | C11 | 178.1° | 177.7° |
| C17 | C16 | H162 | H161 | 120.3° | 120.1° |
| C16 | C17 | H172 | H171 | 120.2° | 120.1° |
| N02 | C20 | C19 | C06 | 2.0° | 0.3° |
| N02 | C20 | C19 | O21 | 176.5° | 180.0° |
| N02 | C20 | C19 | N18 | 177.8° | 180.0° |
| C20 | N02 | C01 | H013 | 1.0° | 90.0° |
| C20 | N02 | C01 | H011 | 119.0° | 30.0° |
| C20 | N02 | C01 | H012 | 121.0° | 150.0° |
| O15 | C14 | C13 | H142 | 120.0° | 119.9° |
| O15 | C14 | C13 | H141 | 120.0° | 120.0° |
| O15 | C14 | C13 | N12 | 51.7° | 56.8° |
| O15 | C14 | C13 | H132 | 172.0° | 176.7° |
| O15 | C14 | C13 | H131 | 68.7° | 63.1° |
| O15 | C14 | H142 | H141 | 120.1° | 120.1° |
| C14 | O15 | C16 | H162 | 173.9° | 61.2° |
| C14 | O15 | C16 | H161 | 53.7° | 178.6° |
| C17 | N12 | C13 | C14 | 51.3° | 58.6° |
| C17 | N12 | C13 | C11 | 118.7° | 123.8° |
| C17 | N12 | C11 | C10 | 143.9° | 169.9° |
| C17 | N12 | C11 | H112 | 23.1° | 50.0° |
| C17 | N12 | C11 | H111 | 95.2° | 70.0° |
| C17 | N12 | C13 | H132 | 171.6° | 178.5° |
| C17 | N12 | C13 | H131 | 69.1° | 61.4° |
| N12 | C17 | C16 | H162 | 176.8° | 63.1° |
| N12 | C17 | C16 | H161 | 56.6° | 176.8° |
| N12 | C17 | H172 | H171 | 120.2° | 120.1° |
| C06 | C19 | C20 | N18 | 179.8° | 179.8° |
| C06 | C19 | C20 | O21 | 178.4° | 179.7° |
| C19 | C06 | N07 | C08 | 0.9° | 0.0° |
| C06 | C19 | N18 | C08 | 0.1° | 0.0° |
| C06 | C19 | N18 | H181 | 179.9° | 179.7° |
| N07 | C06 | C19 | C20 | 179.4° | 179.8° |
| N07 | C06 | C19 | N18 | 0.5° | 0.0° |
| C06 | N07 | C08 | N18 | 1.0° | 0.0° |
| C06 | N07 | C08 | N09 | 179.1° | 180.0° |
| C20 | C19 | N18 | C08 | 179.9° | 179.8° |
| C20 | C19 | N18 | H181 | 0.1° | 0.1° |
| O21 | C20 | C19 | N18 | 1.4° | 0.0° |
| C14 | C13 | N12 | H132 | 120.3° | 120.0° |
| C14 | C13 | N12 | H131 | 120.4° | 120.0° |
| C14 | C13 | N12 | C11 | 170.0° | 177.7° |
| C14 | C13 | H132 | H131 | 119.0° | 120.1° |
| C13 | C14 | H142 | H141 | 120.1° | 120.1° |
| C19 | N18 | C08 | N07 | 0.7° | 0.0° |
| C19 | N18 | C08 | H181 | 180.0° | 179.7° |
| C19 | N18 | C08 | N09 | 179.4° | 180.0° |
| N07 | C08 | N18 | N09 | 179.9° | 180.0° |
| N07 | C08 | N09 | C10 | 39.6° | 180.0° |
| N07 | C08 | N09 | H091 | 82.8° | 0.0° |
| N07 | C08 | N18 | H181 | 179.3° | 179.7° |
| C13 | N12 | C11 | C10 | 24.5° | 66.4° |
| C13 | N12 | C11 | H112 | 96.4° | 173.6° |
| C13 | N12 | C11 | H111 | 145.3° | 53.6° |
| N12 | C13 | H132 | H131 | 119.0° | 120.1° |
| N12 | C13 | C14 | H142 | 68.3° | 176.8° |
| N12 | C13 | C14 | H141 | 171.6° | 63.1° |
| C13 | N12 | C17 | H172 | 63.0° | 61.4° |
| C13 | N12 | C17 | H171 | 176.8° | 178.6° |
| N12 | C11 | C10 | H112 | 120.9° | 120.0° |
| N12 | C11 | C10 | H111 | 120.9° | 120.1° |
| N12 | C11 | C10 | N09 | 89.6° | 180.0° |
| N12 | C11 | C10 | H101 | 149.4° | 60.0° |
| N12 | C11 | C10 | H102 | 31.3° | 60.0° |
| N12 | C11 | H112 | H111 | 117.3° | 120.1° |
| C11 | N12 | C13 | H132 | 69.6° | 57.7° |
| C11 | N12 | C13 | H131 | 49.7° | 62.4° |
| C11 | N12 | C17 | H172 | 58.2° | 62.4° |
| C11 | N12 | C17 | H171 | 61.9° | 57.6° |
| C11 | C10 | N09 | C08 | 5.2° | 180.0° |
| C11 | C10 | N09 | H101 | 120.9° | 120.0° |
| C11 | C10 | N09 | H102 | 120.9° | 119.9° |
| C11 | C10 | H101 | H102 | 117.1° | 120.0° |
| C10 | C11 | H112 | H111 | 117.3° | 120.0° |
| C11 | C10 | N09 | H091 | 117.1° | 0.0° |
| N18 | C08 | N09 | C10 | 140.3° | 0.0° |
| N18 | C08 | N09 | H091 | 97.3° | 180.0° |
| C08 | N09 | C10 | H091 | 122.4° | 180.0° |
| C08 | N09 | C10 | H101 | 115.7° | 60.0° |
| C08 | N09 | C10 | H102 | 126.2° | 60.1° |
| N09 | C08 | N18 | H181 | 0.6° | 0.3° |
| N09 | C10 | H101 | H102 | 117.1° | 120.0° |
| N09 | C10 | C11 | H112 | 31.3° | 60.0° |
| N09 | C10 | C11 | H111 | 149.5° | 59.9° |
| H101 | C10 | C11 | H112 | 89.7° | 60.0° |
| H101 | C10 | C11 | H111 | 28.6° | 180.0° |
| H101 | C10 | N09 | H091 | 121.9° | 120.0° |
| H102 | C10 | C11 | H112 | 152.2° | 180.0° |
| H102 | C10 | C11 | H111 | 89.6° | 60.0° |
| H102 | C10 | N09 | H091 | 3.8° | 120.0° |
| H132 | C13 | C14 | H142 | 52.1° | 63.3° |
| H132 | C13 | C14 | H141 | 68.0° | 56.8° |
| H131 | C13 | C14 | H142 | 171.4° | 56.8° |
| H131 | C13 | C14 | H141 | 51.3° | 176.9° |
| H162 | C16 | C17 | H172 | 63.3° | 177.0° |
| H162 | C16 | C17 | H171 | 56.9° | 56.9° |
| H161 | C16 | C17 | H172 | 176.5° | 56.9° |
| H161 | C16 | C17 | H171 | 63.3° | 63.2° |
| H013 | C01 | H011 | H012 | 120.0° | 120.1° |
| H051 | C05 | H052 | H053 | 120.0° | 120.0° |
