WPT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C01 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C01 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | O07 | sing | 1.36Å | 1.38Å | |
| C04 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| O07 | C08 | sing | 1.36Å | 1.38Å | |
| C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C14 | sing | 1.51Å | 1.52Å | |
| C14 | N15 | sing | 1.46Å | 1.46Å | |
| N15 | C16 | sing | 1.40Å | 1.40Å | |
| C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C22 | sing | 1.51Å | 1.52Å | |
| C23 | C22 | sing | 1.53Å | 1.54Å | |
| C23 | C24 | sing | 1.51Å | 1.52Å | |
| C24 | O26 | doub | 1.21Å | 1.22Å | |
| C24 | O25 | sing | 1.34Å | 1.35Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C01 | H4 | sing | 1.08Å | 1.08Å | |
| C02 | H5 | sing | 1.08Å | 1.08Å | |
| C03 | H6 | sing | 1.08Å | 1.08Å | |
| C05 | H7 | sing | 1.08Å | 1.08Å | |
| C06 | H8 | sing | 1.08Å | 1.08Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| N15 | H12 | sing | 0.97Å | 1.00Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| C21 | H16 | sing | 1.08Å | 1.08Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| O25 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C06 | C01 | 120.0° | 120.1° |
| C06 | C05 | C04 | 119.3° | 119.9° |
| C06 | C05 | H7 | 120.3° | 120.1° |
| C05 | C06 | H8 | 120.0° | 119.9° |
| C06 | C01 | C02 | 120.2° | 120.1° |
| C06 | C01 | H4 | 119.9° | 119.9° |
| C01 | C06 | H8 | 120.0° | 120.0° |
| C05 | C04 | O07 | 118.2° | 120.1° |
| C05 | C04 | C03 | 121.2° | 119.9° |
| C04 | C05 | H7 | 120.3° | 120.0° |
| C01 | C02 | C03 | 120.1° | 120.1° |
| C02 | C01 | H4 | 119.9° | 120.0° |
| C01 | C02 | H5 | 119.9° | 120.0° |
| O07 | C04 | C03 | 120.6° | 120.0° |
| C04 | O07 | C08 | 123.3° | 118.0° |
| C04 | C03 | C02 | 119.1° | 119.9° |
| C04 | C03 | H6 | 120.5° | 120.0° |
| O07 | C08 | C09 | 118.4° | 120.1° |
| O07 | C08 | C13 | 120.3° | 120.1° |
| C03 | C02 | H5 | 119.9° | 120.0° |
| C02 | C03 | H6 | 120.4° | 120.1° |
| C08 | C09 | C10 | 119.2° | 119.9° |
| C09 | C08 | C13 | 121.3° | 119.9° |
| C08 | C09 | H9 | 120.4° | 120.0° |
| C09 | C10 | C11 | 120.1° | 120.1° |
| C09 | C10 | H1 | 119.9° | 120.0° |
| C10 | C09 | H9 | 120.4° | 120.0° |
| C08 | C13 | C12 | 119.7° | 120.0° |
| C08 | C13 | H3 | 120.1° | 120.0° |
| C10 | C11 | C12 | 120.7° | 120.1° |
| C11 | C10 | H1 | 120.0° | 119.9° |
| C10 | C11 | H2 | 119.6° | 120.0° |
| C13 | C12 | C11 | 119.1° | 120.0° |
| C13 | C12 | C14 | 119.6° | 120.0° |
| C12 | C13 | H3 | 120.2° | 120.0° |
| C11 | C12 | C14 | 121.3° | 119.9° |
| C12 | C11 | H2 | 119.6° | 119.9° |
| C12 | C14 | N15 | 104.8° | 109.5° |
| C12 | C14 | H10 | 110.7° | 109.4° |
| C12 | C14 | H11 | 110.6° | 109.5° |
| C14 | N15 | C16 | 120.3° | 120.0° |
| N15 | C14 | H10 | 110.6° | 109.4° |
| N15 | C14 | H11 | 110.6° | 109.5° |
| C14 | N15 | H12 | 106.7° | 120.0° |
| N15 | C16 | C17 | 117.6° | 120.1° |
| N15 | C16 | C21 | 122.4° | 120.1° |
| C16 | N15 | H12 | 106.7° | 120.0° |
| C17 | C16 | C21 | 120.0° | 119.8° |
| C16 | C17 | C18 | 119.9° | 119.9° |
| C16 | C17 | H13 | 120.0° | 120.1° |
| C16 | C21 | C20 | 119.7° | 120.0° |
| C16 | C21 | H16 | 120.1° | 120.0° |
| C17 | C18 | C19 | 120.6° | 120.1° |
| C18 | C17 | H13 | 120.0° | 120.0° |
| C17 | C18 | H14 | 119.7° | 120.0° |
| C21 | C20 | C19 | 120.6° | 120.0° |
| C21 | C20 | H15 | 119.7° | 120.0° |
| C20 | C21 | H16 | 120.2° | 120.0° |
| C18 | C19 | C20 | 119.2° | 120.2° |
| C18 | C19 | C22 | 120.0° | 119.9° |
| C19 | C18 | H14 | 119.7° | 119.9° |
| C20 | C19 | C22 | 120.7° | 119.9° |
| C19 | C20 | H15 | 119.7° | 120.0° |
| C19 | C22 | C23 | 110.7° | 109.5° |
| C19 | C22 | H17 | 109.2° | 109.4° |
| C19 | C22 | H18 | 109.1° | 109.4° |
| C22 | C23 | C24 | 108.5° | 109.5° |
| C23 | C22 | H17 | 109.1° | 109.5° |
| C23 | C22 | H18 | 109.2° | 109.5° |
| C22 | C23 | H19 | 109.7° | 109.4° |
| C22 | C23 | H20 | 109.7° | 109.5° |
| C23 | C24 | O26 | 123.8° | 120.0° |
| C23 | C24 | O25 | 114.1° | 120.1° |
| C24 | C23 | H19 | 109.7° | 109.5° |
| C24 | C23 | H20 | 109.7° | 109.5° |
| O26 | C24 | O25 | 121.6° | 119.9° |
| C24 | O25 | H21 | 109.5° | 117.0° |
| H10 | C14 | H11 | 109.4° | 109.5° |
| H17 | C22 | H18 | 109.5° | 109.5° |
| H19 | C23 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C06 | C01 | H8 | 180.0° | 179.5° |
| C06 | C05 | C04 | H7 | 180.0° | 179.7° |
| C05 | C06 | C01 | C02 | 0.0° | 0.5° |
| C06 | C05 | C04 | O07 | 177.4° | 179.8° |
| C06 | C05 | C04 | C03 | 1.1° | 0.3° |
| C05 | C06 | C01 | H4 | 180.0° | 179.8° |
| C01 | C06 | C05 | C04 | 0.8° | 0.5° |
| C06 | C01 | C02 | H4 | 180.0° | 179.7° |
| C06 | C01 | C02 | C03 | 0.4° | 0.2° |
| C06 | C01 | C02 | H5 | 179.6° | 179.7° |
| C01 | C06 | C05 | H7 | 179.2° | 179.8° |
| C05 | C04 | O07 | C03 | 178.5° | 180.0° |
| C05 | C04 | O07 | C08 | 138.7° | 179.6° |
| C05 | C04 | C03 | C02 | 0.7° | 0.0° |
| C05 | C04 | C03 | H6 | 179.3° | 180.0° |
| C04 | C05 | C06 | H8 | 179.2° | 180.0° |
| C01 | C02 | C03 | C04 | 0.1° | 0.1° |
| C01 | C02 | C03 | H5 | 180.0° | 180.0° |
| C01 | C02 | C03 | H6 | 180.0° | 180.0° |
| C02 | C01 | C06 | H8 | 179.9° | 180.0° |
| O07 | C04 | C03 | C02 | 177.7° | 180.0° |
| C04 | O07 | C08 | C09 | 135.9° | 90.1° |
| C04 | O07 | C08 | C13 | 45.8° | 90.2° |
| O07 | C04 | C03 | H6 | 2.3° | 0.0° |
| O07 | C04 | C05 | H7 | 2.7° | 0.0° |
| C03 | C04 | O07 | C08 | 42.9° | 0.4° |
| C04 | C03 | C02 | H6 | 180.0° | 179.9° |
| C04 | C03 | C02 | H5 | 179.9° | 180.0° |
| C03 | C04 | C05 | H7 | 178.9° | 180.0° |
| O07 | C08 | C09 | C13 | 178.3° | 179.7° |
| O07 | C08 | C09 | C10 | 178.0° | 179.7° |
| O07 | C08 | C13 | C12 | 177.2° | 180.0° |
| O07 | C08 | C13 | H3 | 2.8° | 0.0° |
| O07 | C08 | C09 | H9 | 2.0° | 0.0° |
| C03 | C02 | C01 | H4 | 179.6° | 179.9° |
| C08 | C09 | C10 | H9 | 180.0° | 179.7° |
| C08 | C09 | C10 | C11 | 0.7° | 0.6° |
| C09 | C08 | C13 | C12 | 1.1° | 0.3° |
| C08 | C09 | C10 | H1 | 179.2° | 179.8° |
| C09 | C08 | C13 | H3 | 178.9° | 179.7° |
| C10 | C09 | C08 | C13 | 0.3° | 0.6° |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 0.9° | 0.3° |
| C09 | C10 | C11 | H2 | 179.0° | 179.8° |
| C08 | C13 | C12 | H3 | 180.0° | 180.0° |
| C08 | C13 | C12 | C11 | 0.9° | 0.0° |
| C08 | C13 | C12 | C14 | 177.3° | 180.0° |
| C13 | C08 | C09 | H9 | 179.7° | 179.7° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C10 | C11 | C12 | H2 | 180.0° | 179.9° |
| C10 | C11 | C12 | C14 | 178.3° | 179.9° |
| C11 | C10 | C09 | H9 | 179.3° | 179.7° |
| C13 | C12 | C11 | C14 | 178.1° | 180.0° |
| C13 | C12 | C14 | N15 | 130.5° | 90.0° |
| C13 | C12 | C11 | H2 | 179.8° | 179.9° |
| C13 | C12 | C14 | H10 | 110.3° | 29.9° |
| C13 | C12 | C14 | H11 | 11.2° | 149.9° |
| C11 | C12 | C14 | N15 | 51.4° | 90.0° |
| C12 | C11 | C10 | H1 | 179.0° | 180.0° |
| C11 | C12 | C13 | H3 | 179.2° | 180.0° |
| C11 | C12 | C14 | H10 | 67.9° | 150.0° |
| C11 | C12 | C14 | H11 | 170.6° | 30.0° |
| C12 | C14 | N15 | H10 | 119.3° | 119.9° |
| C12 | C14 | N15 | H11 | 119.3° | 120.0° |
| C12 | C14 | N15 | C16 | 162.6° | 180.0° |
| C14 | C12 | C11 | H2 | 1.7° | 0.0° |
| C14 | C12 | C13 | H3 | 2.7° | 0.1° |
| C12 | C14 | H10 | H11 | 122.2° | 120.0° |
| C12 | C14 | N15 | H12 | 41.0° | 0.1° |
| C14 | N15 | C16 | H12 | 121.5° | 180.0° |
| C14 | N15 | C16 | C17 | 151.2° | 180.0° |
| C14 | N15 | C16 | C21 | 29.4° | 0.3° |
| N15 | C14 | H10 | H11 | 122.2° | 120.1° |
| N15 | C16 | C17 | C21 | 179.3° | 179.7° |
| N15 | C16 | C17 | C18 | 179.2° | 180.0° |
| N15 | C16 | C21 | C20 | 179.0° | 179.8° |
| C16 | N15 | C14 | H10 | 78.2° | 60.1° |
| C16 | N15 | C14 | H11 | 43.3° | 60.0° |
| N15 | C16 | C17 | H13 | 0.8° | 0.1° |
| N15 | C16 | C21 | H16 | 1.0° | 0.0° |
| C16 | C17 | C18 | H13 | 180.0° | 180.0° |
| C17 | C16 | C21 | C20 | 0.3° | 0.5° |
| C16 | C17 | C18 | C19 | 0.6° | 0.0° |
| C17 | C16 | N15 | H12 | 29.7° | 0.0° |
| C16 | C17 | C18 | H14 | 179.4° | 180.0° |
| C17 | C16 | C21 | H16 | 179.7° | 179.8° |
| C21 | C16 | C17 | C18 | 0.1° | 0.3° |
| C16 | C21 | C20 | H16 | 180.0° | 179.7° |
| C16 | C21 | C20 | C19 | 0.3° | 0.5° |
| C21 | C16 | N15 | H12 | 151.0° | 179.7° |
| C21 | C16 | C17 | H13 | 179.9° | 179.8° |
| C16 | C21 | C20 | H15 | 179.7° | 179.7° |
| C17 | C18 | C19 | H14 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 1.1° | 0.0° |
| C17 | C18 | C19 | C22 | 175.9° | 180.0° |
| C21 | C20 | C19 | C18 | 1.0° | 0.2° |
| C21 | C20 | C19 | H15 | 180.0° | 179.8° |
| C21 | C20 | C19 | C22 | 176.1° | 179.7° |
| C18 | C19 | C20 | C22 | 177.0° | 179.9° |
| C18 | C19 | C22 | C23 | 107.6° | 90.0° |
| C19 | C18 | C17 | H13 | 179.4° | 180.0° |
| C18 | C19 | C20 | H15 | 179.0° | 180.0° |
| C18 | C19 | C22 | H17 | 12.6° | 150.0° |
| C18 | C19 | C22 | H18 | 132.2° | 30.0° |
| C20 | C19 | C22 | C23 | 75.4° | 90.0° |
| C20 | C19 | C18 | H14 | 178.9° | 180.0° |
| C19 | C20 | C21 | H16 | 179.7° | 179.8° |
| C20 | C19 | C22 | H17 | 164.4° | 30.1° |
| C20 | C19 | C22 | H18 | 44.8° | 150.0° |
| C19 | C22 | C23 | H17 | 120.2° | 120.0° |
| C19 | C22 | C23 | H18 | 120.2° | 119.9° |
| C19 | C22 | C23 | C24 | 179.1° | 180.0° |
| C22 | C19 | C18 | H14 | 4.0° | 0.0° |
| C22 | C19 | C20 | H15 | 3.9° | 0.1° |
| C19 | C22 | H17 | H18 | 119.4° | 119.9° |
| C19 | C22 | C23 | H19 | 59.3° | 60.0° |
| C19 | C22 | C23 | H20 | 61.0° | 60.0° |
| C22 | C23 | C24 | H19 | 119.8° | 120.0° |
| C22 | C23 | C24 | H20 | 119.9° | 120.0° |
| C22 | C23 | C24 | O26 | 79.1° | 0.1° |
| C22 | C23 | C24 | O25 | 93.0° | 180.0° |
| C23 | C22 | H17 | H18 | 119.4° | 120.1° |
| C22 | C23 | H19 | H20 | 120.4° | 120.0° |
| C23 | C24 | O26 | O25 | 171.6° | 179.9° |
| C24 | C23 | C22 | H17 | 60.7° | 60.0° |
| C24 | C23 | C22 | H18 | 59.0° | 60.0° |
| C24 | C23 | H19 | H20 | 120.4° | 120.1° |
| C23 | C24 | O25 | H21 | 172.3° | 179.9° |
| O26 | C24 | C23 | H19 | 161.0° | 120.0° |
| O26 | C24 | C23 | H20 | 40.7° | 120.0° |
| O26 | C24 | O25 | H21 | 0.0° | 0.0° |
| O25 | C24 | C23 | H19 | 26.8° | 60.1° |
| O25 | C24 | C23 | H20 | 147.1° | 60.0° |
| H1 | C10 | C11 | H2 | 1.0° | 0.1° |
| H1 | C10 | C09 | H9 | 0.7° | 0.0° |
| H4 | C01 | C02 | H5 | 0.4° | 0.0° |
| H4 | C01 | C06 | H8 | 0.1° | 0.2° |
| H5 | C02 | C03 | H6 | 0.1° | 0.1° |
| H7 | C05 | C06 | H8 | 0.8° | 0.2° |
| H10 | C14 | N15 | H12 | 160.3° | 120.0° |
| H11 | C14 | N15 | H12 | 78.2° | 119.9° |
| H13 | C17 | C18 | H14 | 0.6° | 0.0° |
| H15 | C20 | C21 | H16 | 0.3° | 0.0° |
| H17 | C22 | C23 | H19 | 179.5° | 180.0° |
| H17 | C22 | C23 | H20 | 59.2° | 60.0° |
| H18 | C22 | C23 | H19 | 60.9° | 60.0° |
| H18 | C22 | C23 | H20 | 178.8° | 179.9° |
