WPD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O27 | C26 | doub | 1.21Å | 1.26Å | |
| O28 | C26 | sing | 1.34Å | 1.25Å | |
| C26 | C22 | sing | 1.51Å | 1.57Å | |
| C22 | C21 | sing | 1.53Å | 1.54Å | |
| C22 | C23 | sing | 1.53Å | 1.50Å | |
| C21 | C20 | sing | 1.51Å | 1.53Å | |
| F25 | C23 | sing | 1.40Å | 1.38Å | |
| C23 | F24 | sing | 1.40Å | 1.39Å | |
| C29 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C29 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | O11 | sing | 1.43Å | 1.48Å | |
| O15 | C16 | sing | 1.36Å | 1.39Å | |
| O15 | C14 | sing | 1.43Å | 1.43Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| N09 | C08 | sing | 1.39Å | 1.35Å | |
| C16 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | N07 | doub | 1.33Å | 1.33Å | Aromatic |
| C08 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
| O11 | C10 | sing | 1.36Å | 1.40Å | |
| N07 | C05 | sing | 1.32Å | 1.34Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C03 | doub | 1.38Å | 1.36Å | Aromatic |
| C05 | N06 | sing | 1.39Å | 1.35Å | |
| C05 | N04 | doub | 1.32Å | 1.33Å | Aromatic |
| C01 | C02 | sing | 1.53Å | 1.55Å | |
| C03 | N04 | sing | 1.33Å | 1.35Å | Aromatic |
| C03 | C02 | sing | 1.51Å | 1.50Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C29 | H19 | sing | 1.08Å | 1.08Å | |
| N06 | H20 | sing | 0.97Å | 1.00Å | |
| N06 | H21 | sing | 0.97Å | 1.00Å | |
| N09 | H22 | sing | 0.97Å | 1.00Å | |
| N09 | H23 | sing | 0.97Å | 1.00Å | |
| O28 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O27 | C26 | O28 | 130.8° | 120.0° |
| O27 | C26 | C22 | 113.9° | 120.0° |
| O28 | C26 | C22 | 115.3° | 120.0° |
| C26 | O28 | H24 | 109.5° | 117.0° |
| C26 | C22 | C21 | 111.8° | 109.5° |
| C26 | C22 | C23 | 108.2° | 109.5° |
| C26 | C22 | H17 | 109.4° | 109.5° |
| C21 | C22 | C23 | 107.4° | 109.5° |
| C22 | C21 | C20 | 113.8° | 109.5° |
| C22 | C21 | H15 | 108.4° | 109.5° |
| C22 | C21 | H16 | 108.4° | 109.4° |
| C21 | C22 | H17 | 109.7° | 109.5° |
| C22 | C23 | F25 | 109.1° | 109.5° |
| C22 | C23 | F24 | 113.1° | 109.5° |
| C23 | C22 | H17 | 110.3° | 109.5° |
| C22 | C23 | H18 | 107.7° | 109.5° |
| C21 | C20 | C29 | 119.4° | 120.0° |
| C21 | C20 | C19 | 121.4° | 120.0° |
| C20 | C21 | H15 | 108.4° | 109.5° |
| C20 | C21 | H16 | 108.4° | 109.5° |
| F25 | C23 | F24 | 108.4° | 109.5° |
| F25 | C23 | H18 | 109.4° | 109.4° |
| F24 | C23 | H18 | 109.2° | 109.4° |
| C20 | C29 | C16 | 120.8° | 119.9° |
| C29 | C20 | C19 | 119.2° | 120.0° |
| C20 | C29 | H19 | 119.6° | 120.0° |
| C29 | C16 | O15 | 116.9° | 120.0° |
| C29 | C16 | C17 | 119.8° | 119.9° |
| C16 | C29 | H19 | 119.6° | 120.1° |
| C20 | C19 | C18 | 118.9° | 120.1° |
| C20 | C19 | H14 | 120.6° | 120.0° |
| C13 | C12 | O11 | 106.1° | 109.5° |
| C12 | C13 | C14 | 109.7° | 109.5° |
| C13 | C12 | H6 | 110.3° | 109.5° |
| C13 | C12 | H7 | 110.3° | 109.5° |
| C12 | C13 | H8 | 109.4° | 109.5° |
| C12 | C13 | H9 | 109.4° | 109.5° |
| C12 | O11 | C10 | 117.5° | 117.0° |
| O11 | C12 | H6 | 110.3° | 109.5° |
| O11 | C12 | H7 | 110.3° | 109.4° |
| C16 | O15 | C14 | 121.3° | 117.0° |
| O15 | C16 | C17 | 123.3° | 120.1° |
| O15 | C14 | C13 | 105.2° | 109.5° |
| O15 | C14 | H10 | 110.5° | 109.4° |
| O15 | C14 | H11 | 110.5° | 109.4° |
| C14 | C13 | H8 | 109.4° | 109.5° |
| C14 | C13 | H9 | 109.4° | 109.4° |
| C13 | C14 | H10 | 110.6° | 109.5° |
| C13 | C14 | H11 | 110.5° | 109.5° |
| N09 | C08 | N07 | 119.4° | 120.5° |
| N09 | C08 | C10 | 119.8° | 120.5° |
| C08 | N09 | H22 | 109.5° | 120.0° |
| C08 | N09 | H23 | 109.5° | 120.0° |
| C16 | C17 | C18 | 119.4° | 120.0° |
| C16 | C17 | H12 | 120.3° | 120.0° |
| C19 | C18 | C17 | 121.9° | 120.0° |
| C19 | C18 | H13 | 119.0° | 120.0° |
| C18 | C19 | H14 | 120.5° | 119.9° |
| N07 | C08 | C10 | 120.8° | 119.0° |
| C08 | N07 | C05 | 118.2° | 120.7° |
| C08 | C10 | O11 | 120.1° | 120.8° |
| C08 | C10 | C03 | 116.6° | 118.4° |
| O11 | C10 | C03 | 123.3° | 120.8° |
| N07 | C05 | N06 | 118.4° | 119.1° |
| N07 | C05 | N04 | 124.2° | 121.8° |
| C18 | C17 | H12 | 120.3° | 120.1° |
| C17 | C18 | H13 | 119.0° | 119.9° |
| C10 | C03 | N04 | 122.6° | 119.3° |
| C10 | C03 | C02 | 121.8° | 120.4° |
| N06 | C05 | N04 | 117.4° | 119.1° |
| C05 | N06 | H20 | 109.5° | 120.1° |
| C05 | N06 | H21 | 109.5° | 120.1° |
| C05 | N04 | C03 | 117.6° | 120.9° |
| C01 | C02 | C03 | 106.7° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.4° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C01 | C02 | H4 | 110.2° | 109.5° |
| C01 | C02 | H5 | 110.2° | 109.5° |
| N04 | C03 | C02 | 115.6° | 120.4° |
| C03 | C02 | H4 | 110.2° | 109.4° |
| C03 | C02 | H5 | 110.2° | 109.4° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.4° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C02 | H5 | 109.5° | 109.5° |
| H6 | C12 | H7 | 109.5° | 109.4° |
| H8 | C13 | H9 | 109.5° | 109.5° |
| H10 | C14 | H11 | 109.5° | 109.5° |
| H15 | C21 | H16 | 109.4° | 109.5° |
| H20 | N06 | H21 | 109.5° | 119.9° |
| H22 | N09 | H23 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O27 | C26 | O28 | C22 | 178.6° | 180.0° |
| O27 | C26 | C22 | C21 | 64.4° | 0.0° |
| O27 | C26 | C22 | C23 | 53.7° | 120.0° |
| O27 | C26 | C22 | H17 | 173.8° | 120.0° |
| O27 | C26 | O28 | H24 | 0.0° | 0.1° |
| O28 | C26 | C22 | C21 | 116.8° | 180.0° |
| O28 | C26 | C22 | C23 | 125.2° | 60.0° |
| O28 | C26 | C22 | H17 | 5.0° | 60.0° |
| C26 | C22 | C21 | C23 | 118.5° | 120.0° |
| C26 | C22 | C21 | H17 | 121.6° | 120.0° |
| C26 | C22 | C23 | H17 | 119.6° | 120.0° |
| C26 | C22 | C21 | C20 | 126.3° | 175.0° |
| C26 | C22 | C23 | F25 | 59.9° | 175.0° |
| C26 | C22 | C23 | F24 | 179.4° | 65.0° |
| C26 | C22 | C21 | H15 | 113.0° | 55.0° |
| C26 | C22 | C21 | H16 | 5.7° | 65.0° |
| C26 | C22 | C23 | H18 | 58.7° | 55.0° |
| C22 | C26 | O28 | H24 | 178.6° | 180.0° |
| C21 | C22 | C23 | H17 | 119.5° | 120.0° |
| C22 | C21 | C20 | H15 | 120.7° | 120.0° |
| C22 | C21 | C20 | H16 | 120.7° | 120.0° |
| C21 | C22 | C23 | F25 | 179.2° | 65.0° |
| C21 | C22 | C23 | F24 | 58.5° | 55.0° |
| C22 | C21 | C20 | C29 | 68.7° | 90.0° |
| C22 | C21 | C20 | C19 | 111.3° | 90.0° |
| C22 | C21 | H15 | H16 | 118.0° | 119.9° |
| C21 | C22 | C23 | H18 | 62.2° | 175.0° |
| C23 | C22 | C21 | C20 | 115.2° | 65.0° |
| C22 | C23 | F25 | F24 | 123.5° | 120.0° |
| C22 | C23 | F25 | H18 | 117.6° | 120.0° |
| C22 | C23 | F24 | H18 | 119.9° | 120.0° |
| C23 | C22 | C21 | H15 | 5.5° | 175.0° |
| C23 | C22 | C21 | H16 | 124.2° | 55.0° |
| C21 | C20 | C29 | C19 | 180.0° | 180.0° |
| C21 | C20 | C29 | C16 | 179.0° | 180.0° |
| C21 | C20 | C19 | C18 | 179.5° | 180.0° |
| C21 | C20 | C19 | H14 | 0.5° | 0.0° |
| C20 | C21 | H15 | H16 | 118.0° | 120.0° |
| C20 | C21 | C22 | H17 | 4.7° | 55.0° |
| C21 | C20 | C29 | H19 | 1.0° | 0.0° |
| F25 | C23 | F24 | H18 | 119.1° | 120.0° |
| F25 | C23 | C22 | H17 | 59.7° | 55.0° |
| F24 | C23 | C22 | H17 | 61.0° | 175.0° |
| C20 | C29 | C16 | H19 | 180.0° | 180.0° |
| C20 | C29 | C16 | O15 | 179.9° | 179.7° |
| C20 | C29 | C16 | C17 | 1.5° | 0.0° |
| C29 | C20 | C19 | C18 | 0.4° | 0.0° |
| C29 | C20 | C19 | H14 | 179.6° | 180.0° |
| C29 | C20 | C21 | H15 | 170.6° | 30.0° |
| C29 | C20 | C21 | H16 | 51.9° | 150.0° |
| C16 | C29 | C20 | C19 | 1.0° | 0.0° |
| C29 | C16 | O15 | C17 | 178.3° | 179.7° |
| C29 | C16 | O15 | C14 | 176.0° | 179.7° |
| C29 | C16 | C17 | C18 | 1.4° | 0.0° |
| C29 | C16 | C17 | H12 | 178.6° | 179.9° |
| C20 | C19 | C18 | H14 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.4° | 0.1° |
| C20 | C19 | C18 | H13 | 179.6° | 179.9° |
| C19 | C20 | C21 | H15 | 9.3° | 150.0° |
| C19 | C20 | C21 | H16 | 128.0° | 30.0° |
| C19 | C20 | C29 | H19 | 179.0° | 180.0° |
| C13 | C12 | O11 | H6 | 119.5° | 120.1° |
| C13 | C12 | O11 | H7 | 119.5° | 120.0° |
| C12 | C13 | C14 | O15 | 59.7° | 180.0° |
| C12 | C13 | C14 | H8 | 120.0° | 120.0° |
| C12 | C13 | C14 | H9 | 120.0° | 120.0° |
| C13 | C12 | O11 | C10 | 165.6° | 180.0° |
| C13 | C12 | H6 | H7 | 121.6° | 120.0° |
| C12 | C13 | H8 | H9 | 119.9° | 120.0° |
| C12 | C13 | C14 | H10 | 59.6° | 60.0° |
| C12 | C13 | C14 | H11 | 179.1° | 60.0° |
| O11 | C12 | C13 | C14 | 77.9° | 180.0° |
| C12 | O11 | C10 | C08 | 77.2° | 90.3° |
| C12 | O11 | C10 | C03 | 106.2° | 89.9° |
| O11 | C12 | H6 | H7 | 121.5° | 119.9° |
| O11 | C12 | C13 | H8 | 162.0° | 60.0° |
| O11 | C12 | C13 | H9 | 42.1° | 60.1° |
| C16 | O15 | C14 | C13 | 176.0° | 180.0° |
| O15 | C16 | C17 | C18 | 179.7° | 179.7° |
| C16 | O15 | C14 | H10 | 64.6° | 60.0° |
| C16 | O15 | C14 | H11 | 56.7° | 60.0° |
| O15 | C16 | C17 | H12 | 0.3° | 0.3° |
| O15 | C16 | C29 | H19 | 0.1° | 0.2° |
| O15 | C14 | C13 | H10 | 119.3° | 119.9° |
| O15 | C14 | C13 | H11 | 119.3° | 120.0° |
| C14 | O15 | C16 | C17 | 5.6° | 0.0° |
| O15 | C14 | C13 | H8 | 60.3° | 60.0° |
| O15 | C14 | C13 | H9 | 179.8° | 60.0° |
| O15 | C14 | H10 | H11 | 122.0° | 119.9° |
| C14 | C13 | C12 | H6 | 162.6° | 60.0° |
| C14 | C13 | C12 | H7 | 41.5° | 60.0° |
| C14 | C13 | H8 | H9 | 119.9° | 120.0° |
| C13 | C14 | H10 | H11 | 122.0° | 120.1° |
| N09 | C08 | N07 | C10 | 179.1° | 180.0° |
| N09 | C08 | C10 | O11 | 2.2° | 0.3° |
| N09 | C08 | N07 | C05 | 179.0° | 179.5° |
| N09 | C08 | C10 | C03 | 179.1° | 180.0° |
| C08 | N09 | H22 | H23 | 120.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.9° | 0.0° |
| C16 | C17 | C18 | H12 | 180.0° | 179.9° |
| C16 | C17 | C18 | H13 | 179.1° | 179.9° |
| C17 | C16 | C29 | H19 | 178.5° | 180.0° |
| C19 | C18 | C17 | H13 | 180.0° | 180.0° |
| C19 | C18 | C17 | H12 | 179.1° | 180.0° |
| N07 | C08 | C10 | O11 | 178.7° | 179.8° |
| N07 | C08 | C10 | C03 | 1.8° | 0.0° |
| C08 | N07 | C05 | N06 | 180.0° | 179.8° |
| C08 | N07 | C05 | N04 | 1.3° | 0.8° |
| N07 | C08 | N09 | H22 | 0.0° | 0.1° |
| N07 | C08 | N09 | H23 | 120.0° | 180.0° |
| C08 | C10 | O11 | C03 | 176.7° | 179.8° |
| C10 | C08 | N07 | C05 | 1.9° | 0.5° |
| C08 | C10 | C03 | N04 | 1.0° | 0.2° |
| C08 | C10 | C03 | C02 | 179.5° | 179.7° |
| C10 | C08 | N09 | H22 | 179.1° | 180.0° |
| C10 | C08 | N09 | H23 | 60.9° | 0.0° |
| O11 | C10 | C03 | N04 | 177.8° | 180.0° |
| O11 | C10 | C03 | C02 | 2.7° | 0.1° |
| C10 | O11 | C12 | H6 | 74.9° | 59.9° |
| C10 | O11 | C12 | H7 | 46.1° | 60.0° |
| N07 | C05 | N06 | N04 | 178.8° | 179.4° |
| N07 | C05 | N04 | C03 | 0.5° | 0.6° |
| N07 | C05 | N06 | H20 | 0.0° | 179.4° |
| N07 | C05 | N06 | H21 | 120.0° | 0.5° |
| C17 | C18 | C19 | H14 | 179.6° | 180.0° |
| C10 | C03 | N04 | C05 | 0.4° | 0.1° |
| C10 | C03 | C02 | C01 | 94.0° | 90.0° |
| C10 | C03 | N04 | C02 | 179.5° | 179.9° |
| C10 | C03 | C02 | H4 | 146.4° | 30.1° |
| C10 | C03 | C02 | H5 | 25.5° | 150.0° |
| N06 | C05 | N04 | C03 | 179.3° | 180.0° |
| C05 | N06 | H20 | H21 | 120.0° | 180.0° |
| C05 | N04 | C03 | C02 | 180.0° | 180.0° |
| N04 | C05 | N06 | H20 | 178.8° | 0.0° |
| N04 | C05 | N06 | H21 | 58.8° | 180.0° |
| C01 | C02 | C03 | N04 | 85.5° | 89.9° |
| C01 | C02 | C03 | H4 | 119.6° | 120.0° |
| C01 | C02 | C03 | H5 | 119.5° | 120.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | H4 | H5 | 121.3° | 120.0° |
| N04 | C03 | C02 | H4 | 34.1° | 150.0° |
| N04 | C03 | C02 | H5 | 155.0° | 30.1° |
| C03 | C02 | C01 | H1 | 180.0° | 60.0° |
| C03 | C02 | C01 | H2 | 60.0° | 60.0° |
| C03 | C02 | C01 | H3 | 60.0° | 180.0° |
| C03 | C02 | H4 | H5 | 121.3° | 119.9° |
| H1 | C01 | H2 | H3 | 119.9° | 120.0° |
| H1 | C01 | C02 | H4 | 60.5° | 60.0° |
| H1 | C01 | C02 | H5 | 60.4° | 180.0° |
| H2 | C01 | C02 | H4 | 59.6° | 180.0° |
| H2 | C01 | C02 | H5 | 179.5° | 60.0° |
| H3 | C01 | C02 | H4 | 179.6° | 60.0° |
| H3 | C01 | C02 | H5 | 59.5° | 60.0° |
| H6 | C12 | C13 | H8 | 42.5° | 180.0° |
| H6 | C12 | C13 | H9 | 77.4° | 60.0° |
| H7 | C12 | C13 | H8 | 78.5° | 60.0° |
| H7 | C12 | C13 | H9 | 161.6° | 179.9° |
| H8 | C13 | C14 | H10 | 179.6° | 179.9° |
| H8 | C13 | C14 | H11 | 59.0° | 60.0° |
| H9 | C13 | C14 | H10 | 60.5° | 59.9° |
| H9 | C13 | C14 | H11 | 60.9° | 180.0° |
| H12 | C17 | C18 | H13 | 0.9° | 0.0° |
| H13 | C18 | C19 | H14 | 0.4° | 0.0° |
| H15 | C21 | C22 | H17 | 125.4° | 65.0° |
| H16 | C21 | C22 | H17 | 115.9° | 175.0° |
| H17 | C22 | C23 | H18 | 178.3° | 65.0° |
