WJC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.58Å | |
| C19 | O18 | sing | 1.43Å | 1.44Å | |
| O18 | C16 | sing | 1.36Å | 1.41Å | |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| C16 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C03 | C02 | doub | 1.39Å | 1.40Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C02 | C07 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C12 | doub | 1.39Å | 1.42Å | Aromatic |
| C04 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | doub | 1.40Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | N11 | sing | 1.40Å | 1.41Å | |
| C05 | C06 | sing | 1.40Å | 1.40Å | Aromatic |
| C05 | N11 | sing | 1.39Å | 1.42Å | |
| C06 | C08 | sing | 1.47Å | 1.48Å | |
| C08 | O09 | doub | 1.22Å | 1.21Å | |
| C08 | O10 | sing | 1.35Å | 1.28Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | 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 | |
| C03 | H10 | sing | 1.08Å | 1.08Å | |
| C04 | H11 | sing | 1.08Å | 1.08Å | |
| C07 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| N11 | H18 | sing | 0.97Å | 1.00Å | |
| O10 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C23 | C24 | 117.1° | 119.9° |
| C23 | C22 | C21 | 120.6° | 120.1° |
| C23 | C22 | H5 | 119.7° | 119.9° |
| C22 | C23 | H16 | 121.4° | 120.0° |
| C23 | C24 | C25 | 121.4° | 120.0° |
| C23 | C24 | H6 | 119.3° | 120.0° |
| C24 | C23 | H16 | 121.4° | 120.1° |
| C22 | C21 | C20 | 123.2° | 120.0° |
| C22 | C21 | H4 | 118.4° | 120.0° |
| C21 | C22 | H5 | 119.7° | 120.0° |
| C21 | C20 | C25 | 114.7° | 120.0° |
| C21 | C20 | C19 | 122.5° | 120.0° |
| C20 | C21 | H4 | 118.4° | 120.0° |
| C24 | C25 | C20 | 122.9° | 120.0° |
| C25 | C24 | H6 | 119.3° | 120.0° |
| C24 | C25 | H17 | 118.5° | 120.0° |
| C25 | C20 | C19 | 122.7° | 120.0° |
| C20 | C25 | H17 | 118.6° | 120.0° |
| C20 | C19 | O18 | 113.8° | 109.4° |
| C20 | C19 | H14 | 108.4° | 109.5° |
| C20 | C19 | H15 | 108.4° | 109.5° |
| C19 | O18 | C16 | 122.0° | 117.0° |
| O18 | C19 | H14 | 108.4° | 109.5° |
| O18 | C19 | H15 | 108.4° | 109.5° |
| O18 | C16 | C15 | 119.1° | 120.0° |
| O18 | C16 | C17 | 122.3° | 120.0° |
| C01 | C02 | C03 | 121.8° | 119.8° |
| C01 | C02 | C07 | 122.7° | 119.8° |
| C02 | C01 | H7 | 109.5° | 109.5° |
| C02 | C01 | H8 | 109.5° | 109.5° |
| C02 | C01 | H9 | 109.5° | 109.5° |
| C15 | C16 | C17 | 118.6° | 119.9° |
| C16 | C15 | C14 | 118.7° | 120.1° |
| C16 | C15 | H2 | 120.6° | 120.0° |
| C16 | C17 | C12 | 123.4° | 119.9° |
| C16 | C17 | H3 | 118.3° | 120.1° |
| C02 | C03 | C04 | 121.7° | 120.5° |
| C03 | C02 | C07 | 115.5° | 120.3° |
| C02 | C03 | H10 | 119.1° | 119.8° |
| C03 | C04 | C05 | 122.0° | 120.1° |
| C04 | C03 | H10 | 119.1° | 119.8° |
| C03 | C04 | H11 | 119.0° | 120.0° |
| C15 | C14 | C13 | 122.6° | 120.1° |
| C14 | C15 | H2 | 120.6° | 119.9° |
| C15 | C14 | H13 | 118.7° | 119.9° |
| C02 | C07 | C06 | 123.4° | 119.9° |
| C02 | C07 | H12 | 118.3° | 120.0° |
| C17 | C12 | C13 | 116.6° | 119.9° |
| C17 | C12 | N11 | 123.0° | 120.1° |
| C12 | C17 | H3 | 118.3° | 120.0° |
| C04 | C05 | C06 | 116.0° | 119.6° |
| C04 | C05 | N11 | 118.3° | 120.2° |
| C05 | C04 | H11 | 119.0° | 120.0° |
| C14 | C13 | C12 | 120.1° | 120.0° |
| C14 | C13 | H1 | 119.9° | 119.9° |
| C13 | C14 | H13 | 118.7° | 120.0° |
| C07 | C06 | C05 | 121.5° | 119.6° |
| C07 | C06 | C08 | 118.6° | 120.2° |
| C06 | C07 | H12 | 118.3° | 120.1° |
| C13 | C12 | N11 | 120.4° | 120.0° |
| C12 | C13 | H1 | 119.9° | 120.0° |
| C12 | N11 | C05 | 128.6° | 120.1° |
| C12 | N11 | H18 | 115.7° | 120.0° |
| C06 | C05 | N11 | 125.7° | 120.2° |
| C05 | C06 | C08 | 119.9° | 120.2° |
| C05 | N11 | H18 | 115.7° | 120.0° |
| C06 | C08 | O09 | 120.8° | 120.0° |
| C06 | C08 | O10 | 112.9° | 120.0° |
| O09 | C08 | O10 | 126.2° | 120.0° |
| C08 | O10 | H19 | 109.5° | 117.0° |
| H7 | C01 | H8 | 109.5° | 109.4° |
| H7 | C01 | H9 | 109.5° | 109.5° |
| H8 | C01 | H9 | 109.4° | 109.5° |
| H14 | C19 | H15 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C23 | C24 | H16 | 180.0° | 180.0° |
| C23 | C22 | C21 | H5 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 0.1° | 0.0° |
| C22 | C23 | C24 | C25 | 0.1° | 0.3° |
| C23 | C22 | C21 | H4 | 179.9° | 180.0° |
| C22 | C23 | C24 | H6 | 179.9° | 179.8° |
| C24 | C23 | C22 | C21 | 0.1° | 0.1° |
| C23 | C24 | C25 | H6 | 180.0° | 179.5° |
| C23 | C24 | C25 | C20 | 0.2° | 0.6° |
| C24 | C23 | C22 | H5 | 179.9° | 180.0° |
| C23 | C24 | C25 | H17 | 179.8° | 180.0° |
| C22 | C21 | C20 | H4 | 180.0° | 180.0° |
| C22 | C21 | C20 | C25 | 0.1° | 0.2° |
| C22 | C21 | C20 | C19 | 179.4° | 180.0° |
| C21 | C22 | C23 | H16 | 179.9° | 179.9° |
| C21 | C20 | C25 | C24 | 0.1° | 0.5° |
| C21 | C20 | C25 | C19 | 179.3° | 179.8° |
| C21 | C20 | C19 | O18 | 104.1° | 90.0° |
| C20 | C21 | C22 | H5 | 179.9° | 180.0° |
| C21 | C20 | C19 | H14 | 16.6° | 150.0° |
| C21 | C20 | C19 | H15 | 135.3° | 30.0° |
| C21 | C20 | C25 | H17 | 179.9° | 179.9° |
| C24 | C25 | C20 | H17 | 180.0° | 179.4° |
| C24 | C25 | C20 | C19 | 179.5° | 179.7° |
| C25 | C24 | C23 | H16 | 179.9° | 179.7° |
| C25 | C20 | C19 | O18 | 75.2° | 89.8° |
| C25 | C20 | C21 | H4 | 179.9° | 179.8° |
| C20 | C25 | C24 | H6 | 179.8° | 180.0° |
| C25 | C20 | C19 | H14 | 164.1° | 30.2° |
| C25 | C20 | C19 | H15 | 45.4° | 150.3° |
| C20 | C19 | O18 | H14 | 120.6° | 120.0° |
| C20 | C19 | O18 | H15 | 120.6° | 120.0° |
| C20 | C19 | O18 | C16 | 140.5° | 180.0° |
| C19 | C20 | C21 | H4 | 0.6° | 0.0° |
| C20 | C19 | H14 | H15 | 118.0° | 120.0° |
| C19 | C20 | C25 | H17 | 0.5° | 0.3° |
| C19 | O18 | C16 | C15 | 153.3° | 0.0° |
| C19 | O18 | C16 | C17 | 26.3° | 179.8° |
| O18 | C19 | H14 | H15 | 118.0° | 120.0° |
| O18 | C16 | C15 | C17 | 179.6° | 179.7° |
| O18 | C16 | C15 | C14 | 180.0° | 180.0° |
| O18 | C16 | C17 | C12 | 179.7° | 180.0° |
| O18 | C16 | C15 | H2 | 0.0° | 0.0° |
| O18 | C16 | C17 | H3 | 0.3° | 0.0° |
| C16 | O18 | C19 | H14 | 19.8° | 60.0° |
| C16 | O18 | C19 | H15 | 98.9° | 60.0° |
| C01 | C02 | C03 | C07 | 180.0° | 179.7° |
| C01 | C02 | C03 | C04 | 179.9° | 180.0° |
| C01 | C02 | C07 | C06 | 179.9° | 179.7° |
| C02 | C01 | H7 | H8 | 120.0° | 120.0° |
| C02 | C01 | H7 | H9 | 120.0° | 120.0° |
| C02 | C01 | H8 | H9 | 120.0° | 120.1° |
| C01 | C02 | C03 | H10 | 0.1° | 0.0° |
| C01 | C02 | C07 | H12 | 0.1° | 0.0° |
| C16 | C15 | C14 | H2 | 180.0° | 180.0° |
| C15 | C16 | C17 | C12 | 0.1° | 0.3° |
| C16 | C15 | C14 | C13 | 0.0° | 0.0° |
| C15 | C16 | C17 | H3 | 179.9° | 179.8° |
| C16 | C15 | C14 | H13 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 0.4° | 0.3° |
| C16 | C17 | C12 | H3 | 180.0° | 180.0° |
| C16 | C17 | C12 | C13 | 0.6° | 0.0° |
| C16 | C17 | C12 | N11 | 179.5° | 180.0° |
| C17 | C16 | C15 | H2 | 179.6° | 179.8° |
| C02 | C03 | C04 | H10 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.1° | 0.0° |
| C03 | C02 | C07 | C06 | 0.1° | 0.6° |
| C03 | C02 | C01 | H7 | 90.0° | 89.7° |
| C03 | C02 | C01 | H8 | 150.0° | 30.2° |
| C03 | C02 | C01 | H9 | 30.0° | 150.3° |
| C02 | C03 | C04 | H11 | 179.9° | 180.0° |
| C03 | C02 | C07 | H12 | 179.8° | 179.7° |
| C04 | C03 | C02 | C07 | 0.2° | 0.3° |
| C03 | C04 | C05 | H11 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.0° | 0.0° |
| C03 | C04 | C05 | N11 | 179.8° | 180.0° |
| C15 | C14 | C13 | H13 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.7° | 0.2° |
| C15 | C14 | C13 | H1 | 179.3° | 180.0° |
| C02 | C07 | C06 | H12 | 180.0° | 179.8° |
| C02 | C07 | C06 | C05 | 0.0° | 0.6° |
| C02 | C07 | C06 | C08 | 179.9° | 179.7° |
| C07 | C02 | C01 | H7 | 90.0° | 90.0° |
| C07 | C02 | C01 | H8 | 30.0° | 150.0° |
| C07 | C02 | C01 | H9 | 150.0° | 30.0° |
| C07 | C02 | C03 | H10 | 179.8° | 179.7° |
| C17 | C12 | C13 | C14 | 1.0° | 0.2° |
| C17 | C12 | C13 | N11 | 178.9° | 179.9° |
| C17 | C12 | N11 | C05 | 113.9° | 174.1° |
| C17 | C12 | C13 | H1 | 179.1° | 180.0° |
| C17 | C12 | N11 | H18 | 66.0° | 6.0° |
| C04 | C05 | C06 | C07 | 0.0° | 0.3° |
| C04 | C05 | N11 | C12 | 23.0° | 101.3° |
| C04 | C05 | C06 | N11 | 179.8° | 179.9° |
| C04 | C05 | C06 | C08 | 179.9° | 180.0° |
| C05 | C04 | C03 | H10 | 179.9° | 180.0° |
| C04 | C05 | N11 | H18 | 157.0° | 78.6° |
| C14 | C13 | C12 | H1 | 180.0° | 179.8° |
| C14 | C13 | C12 | N11 | 179.9° | 179.7° |
| C13 | C14 | C15 | H2 | 180.0° | 180.0° |
| C07 | C06 | C05 | C08 | 179.9° | 179.7° |
| C07 | C06 | C05 | N11 | 179.8° | 179.7° |
| C07 | C06 | C08 | O09 | 4.7° | 176.0° |
| C07 | C06 | C08 | O10 | 175.5° | 4.1° |
| C13 | C12 | N11 | C05 | 67.2° | 5.9° |
| C13 | C12 | C17 | H3 | 179.4° | 180.0° |
| C12 | C13 | C14 | H13 | 179.3° | 179.8° |
| C13 | C12 | N11 | H18 | 112.8° | 174.1° |
| C12 | N11 | C05 | C06 | 156.8° | 78.6° |
| C12 | N11 | C05 | H18 | 180.0° | 179.9° |
| N11 | C12 | C13 | H1 | 0.1° | 0.0° |
| N11 | C12 | C17 | H3 | 0.5° | 0.1° |
| C05 | C06 | C08 | O09 | 175.4° | 3.7° |
| C05 | C06 | C08 | O10 | 4.4° | 176.3° |
| C06 | C05 | C04 | H11 | 180.0° | 180.0° |
| C05 | C06 | C07 | H12 | 179.9° | 179.6° |
| C06 | C05 | N11 | H18 | 23.2° | 101.5° |
| N11 | C05 | C06 | C08 | 0.0° | 0.1° |
| N11 | C05 | C04 | H11 | 0.2° | 0.1° |
| C06 | C08 | O09 | O10 | 179.7° | 180.0° |
| C08 | C06 | C07 | H12 | 0.0° | 0.0° |
| C06 | C08 | O10 | H19 | 179.8° | 179.9° |
| O09 | C08 | O10 | H19 | 0.0° | 0.0° |
| H1 | C13 | C14 | H13 | 0.7° | 0.1° |
| H2 | C15 | C14 | H13 | 0.0° | 0.0° |
| H4 | C21 | C22 | H5 | 0.1° | 0.0° |
| H5 | C22 | C23 | H16 | 0.1° | 0.1° |
| H6 | C24 | C23 | H16 | 0.1° | 0.2° |
| H6 | C24 | C25 | H17 | 0.2° | 0.6° |
| H7 | C01 | H8 | H9 | 120.0° | 120.0° |
| H10 | C03 | C04 | H11 | 0.1° | 0.0° |
