WDA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O29 | C28 | doub | 1.22Å | 1.22Å | |
| C01 | N02 | sing | 1.47Å | 1.48Å | |
| C10 | N09 | sing | 1.47Å | 1.49Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C28 | N02 | sing | 1.35Å | 1.40Å | |
| C28 | C27 | sing | 1.41Å | 1.46Å | |
| N02 | C03 | sing | 1.34Å | 1.44Å | |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| N09 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| N09 | C08 | sing | 1.35Å | 1.38Å | Aromatic |
| C27 | C06 | doub | 1.39Å | 1.42Å | Aromatic |
| C11 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C03 | O30 | doub | 1.22Å | 1.22Å | |
| C03 | N04 | sing | 1.35Å | 1.46Å | |
| C08 | N07 | doub | 1.31Å | 1.37Å | Aromatic |
| C06 | N04 | sing | 1.39Å | 1.37Å | |
| C06 | N07 | sing | 1.34Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| N04 | C05 | sing | 1.47Å | 1.52Å | |
| C26 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C15 | C16 | sing | 1.53Å | 1.35Å | |
| O22 | C21 | doub | 1.21Å | 1.21Å | |
| C16 | C21 | sing | 1.52Å | 1.49Å | |
| C16 | C17 | sing | 1.52Å | 1.47Å | |
| C21 | N20 | sing | 1.35Å | 1.42Å | |
| O24 | C17 | doub | 1.21Å | 1.21Å | |
| C17 | N18 | sing | 1.35Å | 1.40Å | |
| N20 | C19 | sing | 1.34Å | 1.41Å | |
| N18 | C19 | sing | 1.34Å | 1.41Å | |
| C19 | O23 | doub | 1.22Å | 1.22Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C26 | H6 | sing | 1.08Å | 1.08Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C05 | H11 | sing | 1.09Å | 1.10Å | |
| C05 | H12 | sing | 1.09Å | 1.10Å | |
| C08 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.08Å | 1.08Å | |
| N18 | H17 | sing | 0.97Å | 1.00Å | |
| N20 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O29 | C28 | N02 | 119.3° | 120.4° |
| O29 | C28 | C27 | 124.3° | 120.4° |
| C01 | N02 | C28 | 117.5° | 119.5° |
| C01 | N02 | C03 | 120.4° | 119.5° |
| N02 | C01 | H7 | 109.5° | 109.5° |
| N02 | C01 | H8 | 109.5° | 109.5° |
| N02 | C01 | H9 | 109.5° | 109.5° |
| N09 | C10 | C11 | 117.8° | 109.5° |
| C10 | N09 | C27 | 129.9° | 126.5° |
| C10 | N09 | C08 | 125.1° | 126.5° |
| N09 | C10 | H1 | 107.3° | 109.5° |
| N09 | C10 | H2 | 107.4° | 109.5° |
| C10 | C11 | C12 | 122.1° | 120.0° |
| C10 | C11 | C26 | 122.7° | 120.0° |
| C11 | C10 | H1 | 107.4° | 109.5° |
| C11 | C10 | H2 | 107.4° | 109.5° |
| N02 | C28 | C27 | 116.4° | 119.2° |
| C28 | N02 | C03 | 122.1° | 121.0° |
| C28 | C27 | N09 | 131.1° | 134.6° |
| C28 | C27 | C06 | 121.7° | 119.1° |
| N02 | C03 | O30 | 120.3° | 119.2° |
| N02 | C03 | N04 | 119.6° | 121.6° |
| C11 | C12 | C13 | 122.4° | 120.0° |
| C12 | C11 | C26 | 115.2° | 120.0° |
| C11 | C12 | H14 | 118.8° | 120.0° |
| C12 | C13 | C14 | 122.4° | 120.0° |
| C12 | C13 | H3 | 118.8° | 120.0° |
| C13 | C12 | H14 | 118.8° | 120.0° |
| C27 | N09 | C08 | 105.1° | 107.0° |
| N09 | C27 | C06 | 107.2° | 106.3° |
| N09 | C08 | N07 | 113.6° | 109.7° |
| N09 | C08 | H13 | 123.2° | 125.2° |
| C27 | C06 | N04 | 121.6° | 118.9° |
| C27 | C06 | N07 | 109.7° | 107.2° |
| C11 | C26 | C25 | 122.3° | 120.0° |
| C11 | C26 | H6 | 118.8° | 120.0° |
| O30 | C03 | N04 | 120.1° | 119.2° |
| C03 | N04 | C06 | 118.6° | 120.1° |
| C03 | N04 | C05 | 118.6° | 119.9° |
| C08 | N07 | C06 | 104.4° | 109.8° |
| N07 | C08 | H13 | 123.2° | 125.1° |
| N04 | C06 | N07 | 128.6° | 133.9° |
| C06 | N04 | C05 | 122.7° | 120.0° |
| C13 | C14 | C25 | 114.8° | 120.0° |
| C13 | C14 | C15 | 123.0° | 120.0° |
| C14 | C13 | H3 | 118.8° | 120.0° |
| N04 | C05 | H10 | 109.5° | 109.4° |
| N04 | C05 | H11 | 109.5° | 109.5° |
| N04 | C05 | H12 | 109.5° | 109.5° |
| C26 | C25 | C14 | 122.9° | 120.0° |
| C25 | C26 | H6 | 118.8° | 120.0° |
| C26 | C25 | H16 | 118.5° | 120.0° |
| C25 | C14 | C15 | 122.1° | 120.0° |
| C14 | C25 | H16 | 118.6° | 120.0° |
| C14 | C15 | C16 | 125.5° | 109.4° |
| C14 | C15 | H4 | 105.3° | 109.5° |
| C14 | C15 | H5 | 105.3° | 109.5° |
| C15 | C16 | C21 | 124.4° | 108.1° |
| C15 | C16 | C17 | 119.4° | 108.1° |
| C16 | C15 | H4 | 105.4° | 109.5° |
| C16 | C15 | H5 | 105.3° | 109.5° |
| C15 | C16 | H15 | 90.4° | 108.0° |
| O22 | C21 | C16 | 123.9° | 121.3° |
| O22 | C21 | N20 | 117.2° | 121.2° |
| C21 | C16 | C17 | 116.2° | 116.3° |
| C16 | C21 | N20 | 118.9° | 117.5° |
| C21 | C16 | H15 | 90.4° | 107.9° |
| C16 | C17 | O24 | 122.4° | 121.3° |
| C16 | C17 | N18 | 119.6° | 117.5° |
| C17 | C16 | H15 | 90.3° | 108.1° |
| C21 | N20 | C19 | 124.4° | 122.0° |
| C21 | N20 | H18 | 117.8° | 119.0° |
| O24 | C17 | N18 | 118.0° | 121.2° |
| C17 | N18 | C19 | 125.1° | 122.0° |
| C17 | N18 | H17 | 117.4° | 119.0° |
| N20 | C19 | N18 | 115.8° | 124.8° |
| N20 | C19 | O23 | 122.5° | 117.6° |
| C19 | N20 | H18 | 117.8° | 119.0° |
| N18 | C19 | O23 | 121.7° | 117.6° |
| C19 | N18 | H17 | 117.5° | 119.0° |
| H1 | C10 | H2 | 109.5° | 109.4° |
| H4 | C15 | H5 | 109.5° | 109.5° |
| H7 | C01 | H8 | 109.5° | 109.4° |
| H7 | C01 | H9 | 109.4° | 109.5° |
| H8 | C01 | H9 | 109.5° | 109.5° |
| H10 | C05 | H11 | 109.4° | 109.4° |
| H10 | C05 | H12 | 109.5° | 109.5° |
| H11 | C05 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O29 | C28 | N02 | C01 | 0.0° | 0.2° |
| O29 | C28 | N02 | C27 | 179.8° | 179.8° |
| O29 | C28 | N02 | C03 | 179.9° | 179.8° |
| O29 | C28 | C27 | N09 | 0.1° | 0.2° |
| O29 | C28 | C27 | C06 | 179.9° | 179.7° |
| C01 | N02 | C28 | C03 | 179.9° | 180.0° |
| C01 | N02 | C28 | C27 | 179.8° | 180.0° |
| C01 | N02 | C03 | O30 | 0.0° | 0.0° |
| C01 | N02 | C03 | N04 | 180.0° | 179.9° |
| N02 | C01 | H7 | H8 | 120.0° | 120.0° |
| N02 | C01 | H7 | H9 | 120.0° | 120.0° |
| N02 | C01 | H8 | H9 | 120.0° | 120.1° |
| N09 | C10 | C11 | H1 | 121.2° | 120.0° |
| N09 | C10 | C11 | H2 | 121.2° | 120.0° |
| C10 | N09 | C27 | C28 | 1.3° | 0.0° |
| N09 | C10 | C11 | C12 | 121.7° | 89.2° |
| C10 | N09 | C27 | C08 | 178.2° | 180.0° |
| C10 | N09 | C27 | C06 | 178.7° | 180.0° |
| N09 | C10 | C11 | C26 | 59.1° | 90.0° |
| C10 | N09 | C08 | N07 | 178.8° | 179.9° |
| N09 | C10 | H1 | H2 | 116.2° | 120.0° |
| C10 | N09 | C08 | H13 | 1.2° | 0.0° |
| C10 | C11 | C12 | C26 | 179.2° | 179.2° |
| C10 | C11 | C12 | C13 | 179.5° | 179.7° |
| C11 | C10 | N09 | C27 | 88.2° | 85.0° |
| C11 | C10 | N09 | C08 | 93.9° | 95.0° |
| C10 | C11 | C26 | C25 | 179.4° | 180.0° |
| C11 | C10 | H1 | H2 | 116.3° | 120.0° |
| C10 | C11 | C26 | H6 | 0.6° | 0.6° |
| C10 | C11 | C12 | H14 | 0.5° | 0.3° |
| N02 | C28 | C27 | N09 | 179.8° | 180.0° |
| N02 | C28 | C27 | C06 | 0.3° | 0.1° |
| C28 | N02 | C03 | O30 | 179.9° | 179.9° |
| C28 | N02 | C03 | N04 | 0.1° | 0.1° |
| C28 | N02 | C01 | H7 | 180.0° | 90.0° |
| C28 | N02 | C01 | H8 | 60.0° | 150.0° |
| C28 | N02 | C01 | H9 | 60.0° | 30.0° |
| C27 | C28 | N02 | C03 | 0.3° | 0.0° |
| C28 | C27 | N09 | C06 | 180.0° | 180.0° |
| C28 | C27 | N09 | C08 | 179.5° | 180.0° |
| C28 | C27 | C06 | N04 | 0.0° | 0.0° |
| C28 | C27 | C06 | N07 | 179.7° | 180.0° |
| N02 | C03 | O30 | N04 | 180.0° | 179.9° |
| N02 | C03 | N04 | C06 | 0.2° | 0.1° |
| N02 | C03 | N04 | C05 | 179.8° | 180.0° |
| C03 | N02 | C01 | H7 | 0.1° | 90.0° |
| C03 | N02 | C01 | H8 | 119.9° | 30.0° |
| C03 | N02 | C01 | H9 | 120.1° | 150.0° |
| C11 | C12 | C13 | H14 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.5° | 0.0° |
| C12 | C11 | C26 | C25 | 0.2° | 0.8° |
| C12 | C11 | C10 | H1 | 0.6° | 30.8° |
| C12 | C11 | C10 | H2 | 117.0° | 150.8° |
| C11 | C12 | C13 | H3 | 179.4° | 179.8° |
| C12 | C11 | C26 | H6 | 179.7° | 179.8° |
| C13 | C12 | C11 | C26 | 0.3° | 0.5° |
| C12 | C13 | C14 | H3 | 180.0° | 179.7° |
| C12 | C13 | C14 | C25 | 0.7° | 0.3° |
| C12 | C13 | C14 | C15 | 179.4° | 179.7° |
| C27 | N09 | C08 | N07 | 0.5° | 0.0° |
| N09 | C27 | C06 | N04 | 180.0° | 180.0° |
| N09 | C27 | C06 | N07 | 0.3° | 0.0° |
| C27 | N09 | C10 | H1 | 33.0° | 35.0° |
| C27 | N09 | C10 | H2 | 150.6° | 155.0° |
| C27 | N09 | C08 | H13 | 179.6° | 180.0° |
| C08 | N09 | C27 | C06 | 0.5° | 0.0° |
| N09 | C08 | N07 | H13 | 180.0° | 180.0° |
| N09 | C08 | N07 | C06 | 0.3° | 0.0° |
| C08 | N09 | C10 | H1 | 144.9° | 145.0° |
| C08 | N09 | C10 | H2 | 27.3° | 25.0° |
| C27 | C06 | N04 | C03 | 0.2° | 0.1° |
| C27 | C06 | N07 | C08 | 0.0° | 0.0° |
| C27 | C06 | N04 | N07 | 179.6° | 180.0° |
| C27 | C06 | N04 | C05 | 179.7° | 179.9° |
| C11 | C26 | C25 | H6 | 180.0° | 179.5° |
| C11 | C26 | C25 | C14 | 0.4° | 0.5° |
| C26 | C11 | C10 | H1 | 179.7° | 150.0° |
| C26 | C11 | C10 | H2 | 62.1° | 30.0° |
| C26 | C11 | C12 | H14 | 179.7° | 179.5° |
| C11 | C26 | C25 | H16 | 179.6° | 180.0° |
| O30 | C03 | N04 | C06 | 179.9° | 180.0° |
| O30 | C03 | N04 | C05 | 0.2° | 0.2° |
| C03 | N04 | C06 | C05 | 179.9° | 179.8° |
| C03 | N04 | C06 | N07 | 179.8° | 179.9° |
| C03 | N04 | C05 | H10 | 180.0° | 0.0° |
| C03 | N04 | C05 | H11 | 60.0° | 119.9° |
| C03 | N04 | C05 | H12 | 60.0° | 120.0° |
| C08 | N07 | C06 | N04 | 179.7° | 180.0° |
| C06 | N04 | C05 | H10 | 0.1° | 179.9° |
| C06 | N04 | C05 | H11 | 119.9° | 59.9° |
| C06 | N04 | C05 | H12 | 120.1° | 60.1° |
| N07 | C06 | N04 | C05 | 0.1° | 0.1° |
| C06 | N07 | C08 | H13 | 179.7° | 180.0° |
| C13 | C14 | C25 | C26 | 0.6° | 0.0° |
| C13 | C14 | C25 | C15 | 178.8° | 180.0° |
| C13 | C14 | C15 | C16 | 112.6° | 90.0° |
| C13 | C14 | C15 | H4 | 9.6° | 150.0° |
| C13 | C14 | C15 | H5 | 125.2° | 30.0° |
| C14 | C13 | C12 | H14 | 179.4° | 180.0° |
| C13 | C14 | C25 | H16 | 179.4° | 179.5° |
| N04 | C05 | H10 | H11 | 120.0° | 120.0° |
| N04 | C05 | H10 | H12 | 120.0° | 120.0° |
| N04 | C05 | H11 | H12 | 120.0° | 120.0° |
| C26 | C25 | C14 | H16 | 180.0° | 179.5° |
| C26 | C25 | C14 | C15 | 179.4° | 180.0° |
| C25 | C14 | C15 | C16 | 66.1° | 90.0° |
| C25 | C14 | C13 | H3 | 179.3° | 180.0° |
| C25 | C14 | C15 | H4 | 171.7° | 30.0° |
| C25 | C14 | C15 | H5 | 56.1° | 150.0° |
| C14 | C25 | C26 | H6 | 179.5° | 180.0° |
| C14 | C15 | C16 | H4 | 122.1° | 120.0° |
| C14 | C15 | C16 | H5 | 122.2° | 119.9° |
| C14 | C15 | C16 | C21 | 76.1° | 175.0° |
| C14 | C15 | C16 | C17 | 102.5° | 58.4° |
| C15 | C14 | C13 | H3 | 0.5° | 0.0° |
| C14 | C15 | H4 | H5 | 112.8° | 120.0° |
| C14 | C15 | C16 | H15 | 166.8° | 58.4° |
| C15 | C14 | C25 | H16 | 0.6° | 0.5° |
| C15 | C16 | C21 | O22 | 0.9° | 58.3° |
| C15 | C16 | C21 | C17 | 178.7° | 121.8° |
| C15 | C16 | C21 | H15 | 90.8° | 116.6° |
| C15 | C16 | C17 | H15 | 90.7° | 116.7° |
| C15 | C16 | C21 | N20 | 179.5° | 121.8° |
| C15 | C16 | C17 | O24 | 0.9° | 58.5° |
| C15 | C16 | C17 | N18 | 179.5° | 121.7° |
| C16 | C15 | H4 | H5 | 112.8° | 120.0° |
| O22 | C21 | C16 | N20 | 179.6° | 179.9° |
| O22 | C21 | C16 | C17 | 179.6° | 179.9° |
| O22 | C21 | N20 | C19 | 179.8° | 179.9° |
| O22 | C21 | C16 | H15 | 89.9° | 58.3° |
| O22 | C21 | N20 | H18 | 0.2° | 0.0° |
| C21 | C16 | C17 | H15 | 90.6° | 121.5° |
| C21 | C16 | C17 | O24 | 179.7° | 179.8° |
| C21 | C16 | C17 | N18 | 0.7° | 0.0° |
| C16 | C21 | N20 | C19 | 0.5° | 0.0° |
| C21 | C16 | C15 | H4 | 46.0° | 65.0° |
| C21 | C16 | C15 | H5 | 161.7° | 55.0° |
| C16 | C21 | N20 | H18 | 179.5° | 180.0° |
| C17 | C16 | C21 | N20 | 0.8° | 0.0° |
| C16 | C17 | O24 | N18 | 179.6° | 179.7° |
| C16 | C17 | N18 | C19 | 0.4° | 0.0° |
| C17 | C16 | C15 | H4 | 135.3° | 61.6° |
| C17 | C16 | C15 | H5 | 19.6° | 178.3° |
| C16 | C17 | N18 | H17 | 179.7° | 180.0° |
| C21 | N20 | C19 | H18 | 180.0° | 180.0° |
| C21 | N20 | C19 | N18 | 0.1° | 0.0° |
| C21 | N20 | C19 | O23 | 179.8° | 180.0° |
| N20 | C21 | C16 | H15 | 89.8° | 121.6° |
| O24 | C17 | N18 | C19 | 180.0° | 179.7° |
| O24 | C17 | C16 | H15 | 89.7° | 58.2° |
| O24 | C17 | N18 | H17 | 0.0° | 0.2° |
| C17 | N18 | C19 | N20 | 0.0° | 0.0° |
| C17 | N18 | C19 | H17 | 180.0° | 180.0° |
| C17 | N18 | C19 | O23 | 179.9° | 180.0° |
| N18 | C17 | C16 | H15 | 89.9° | 121.5° |
| N20 | C19 | N18 | O23 | 179.9° | 180.0° |
| N20 | C19 | N18 | H17 | 180.0° | 180.0° |
| N18 | C19 | N20 | H18 | 179.9° | 180.0° |
| O23 | C19 | N18 | H17 | 0.1° | 0.0° |
| O23 | C19 | N20 | H18 | 0.2° | 0.0° |
| H3 | C13 | C12 | H14 | 0.6° | 0.3° |
| H4 | C15 | C16 | H15 | 44.7° | 178.4° |
| H5 | C15 | C16 | H15 | 71.0° | 61.5° |
| H6 | C26 | C25 | H16 | 0.5° | 0.5° |
| H7 | C01 | H8 | H9 | 119.9° | 120.0° |
| H10 | C05 | H11 | H12 | 120.0° | 120.0° |
