EWD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C33 | C34 | doub | 1.38Å | 1.39Å | Aromatic |
| C33 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| C34 | C29 | sing | 1.39Å | 1.40Å | Aromatic |
| C32 | C31 | doub | 1.38Å | 1.40Å | Aromatic |
| C29 | O28 | sing | 1.36Å | 1.38Å | |
| C29 | C30 | doub | 1.39Å | 1.40Å | Aromatic |
| C31 | C30 | sing | 1.38Å | 1.40Å | Aromatic |
| O28 | C17 | sing | 1.36Å | 1.39Å | |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | C25 | sing | 1.47Å | 1.49Å | |
| C14 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C20 | sing | 1.49Å | 1.49Å | |
| C24 | C20 | sing | 1.41Å | 1.38Å | Aromatic |
| C24 | N23 | doub | 1.31Å | 1.34Å | Aromatic |
| O26 | C25 | doub | 1.22Å | 1.25Å | |
| C25 | O27 | sing | 1.35Å | 1.25Å | |
| C20 | C21 | doub | 1.36Å | 1.39Å | Aromatic |
| N23 | N22 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | N22 | sing | 1.35Å | 1.35Å | Aromatic |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C19 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| N22 | H5 | sing | 0.97Å | 1.00Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å | |
| O27 | H7 | sing | 0.97Å | 0.95Å | |
| C30 | H8 | sing | 1.08Å | 1.08Å | |
| C31 | H9 | sing | 1.08Å | 1.08Å | |
| C32 | H10 | sing | 1.08Å | 1.08Å | |
| C33 | H11 | sing | 1.08Å | 1.08Å | |
| C34 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C34 | C33 | C32 | 119.6° | 120.1° |
| C33 | C34 | C29 | 120.6° | 119.9° |
| C34 | C33 | H11 | 120.2° | 120.0° |
| C33 | C34 | H12 | 119.7° | 120.0° |
| C33 | C32 | C31 | 120.2° | 120.1° |
| C33 | C32 | H10 | 119.9° | 120.0° |
| C32 | C33 | H11 | 120.2° | 119.9° |
| C34 | C29 | O28 | 117.9° | 120.0° |
| C34 | C29 | C30 | 119.5° | 119.9° |
| C29 | C34 | H12 | 119.7° | 120.0° |
| C32 | C31 | C30 | 120.2° | 120.1° |
| C32 | C31 | H9 | 119.9° | 119.9° |
| C31 | C32 | H10 | 119.9° | 119.9° |
| O28 | C29 | C30 | 122.6° | 120.1° |
| C29 | O28 | C17 | 128.6° | 118.0° |
| C29 | C30 | C31 | 119.8° | 120.0° |
| C29 | C30 | H8 | 120.1° | 120.1° |
| C31 | C30 | H8 | 120.1° | 120.0° |
| C30 | C31 | H9 | 119.9° | 120.0° |
| O28 | C17 | C16 | 121.2° | 120.1° |
| O28 | C17 | C18 | 120.5° | 120.0° |
| C17 | C16 | C15 | 120.1° | 120.3° |
| C16 | C17 | C18 | 118.2° | 119.9° |
| C17 | C16 | H2 | 120.0° | 119.9° |
| C16 | C15 | C14 | 121.0° | 120.2° |
| C16 | C15 | H1 | 119.5° | 119.9° |
| C15 | C16 | H2 | 119.9° | 119.8° |
| C17 | C18 | C19 | 121.7° | 119.7° |
| C17 | C18 | C25 | 121.7° | 120.2° |
| C15 | C14 | C19 | 119.0° | 120.1° |
| C15 | C14 | C20 | 120.8° | 119.9° |
| C14 | C15 | H1 | 119.5° | 119.9° |
| C19 | C18 | C25 | 116.6° | 120.1° |
| C18 | C19 | C14 | 120.0° | 119.8° |
| C18 | C19 | H3 | 120.0° | 120.2° |
| C18 | C25 | O26 | 118.9° | 119.9° |
| C18 | C25 | O27 | 117.9° | 120.0° |
| C19 | C14 | C20 | 120.2° | 120.0° |
| C14 | C19 | H3 | 120.0° | 120.1° |
| C14 | C20 | C24 | 125.3° | 126.2° |
| C14 | C20 | C21 | 126.8° | 126.2° |
| C20 | C24 | N23 | 106.7° | 108.1° |
| C24 | C20 | C21 | 107.9° | 107.6° |
| C20 | C24 | H6 | 126.7° | 125.9° |
| C24 | N23 | N22 | 110.6° | 108.6° |
| N23 | C24 | H6 | 126.6° | 126.0° |
| O26 | C25 | O27 | 123.2° | 120.0° |
| C25 | O27 | H7 | 109.5° | 117.0° |
| C20 | C21 | N22 | 108.7° | 107.6° |
| C20 | C21 | H4 | 125.6° | 126.1° |
| N23 | N22 | C21 | 106.2° | 108.2° |
| N23 | N22 | H5 | 126.9° | 125.9° |
| N22 | C21 | H4 | 125.7° | 126.2° |
| C21 | N22 | H5 | 126.9° | 125.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C34 | C33 | C32 | H11 | 180.0° | 179.4° |
| C33 | C34 | C29 | H12 | 180.0° | 179.5° |
| C34 | C33 | C32 | C31 | 0.0° | 0.3° |
| C33 | C34 | C29 | O28 | 179.9° | 179.7° |
| C33 | C34 | C29 | C30 | 1.2° | 0.5° |
| C34 | C33 | C32 | H10 | 180.0° | 179.7° |
| C32 | C33 | C34 | C29 | 0.7° | 0.6° |
| C33 | C32 | C31 | H10 | 180.0° | 180.0° |
| C33 | C32 | C31 | C30 | 0.2° | 0.0° |
| C33 | C32 | C31 | H9 | 179.8° | 180.0° |
| C32 | C33 | C34 | H12 | 179.3° | 180.0° |
| C34 | C29 | O28 | C30 | 178.7° | 179.8° |
| C34 | C29 | C30 | C31 | 0.9° | 0.2° |
| C34 | C29 | O28 | C17 | 152.6° | 90.3° |
| C34 | C29 | C30 | H8 | 179.1° | 179.8° |
| C29 | C34 | C33 | H11 | 179.3° | 180.0° |
| C32 | C31 | C30 | C29 | 0.3° | 0.0° |
| C32 | C31 | C30 | H9 | 180.0° | 180.0° |
| C32 | C31 | C30 | H8 | 179.8° | 180.0° |
| C31 | C32 | C33 | H11 | 180.0° | 179.7° |
| O28 | C29 | C30 | C31 | 179.6° | 180.0° |
| C29 | O28 | C17 | C16 | 69.7° | 0.7° |
| C29 | O28 | C17 | C18 | 112.9° | 179.4° |
| O28 | C29 | C30 | H8 | 0.4° | 0.0° |
| O28 | C29 | C34 | H12 | 0.1° | 0.2° |
| C29 | C30 | C31 | H8 | 180.0° | 180.0° |
| C30 | C29 | O28 | C17 | 28.7° | 89.9° |
| C29 | C30 | C31 | H9 | 179.8° | 180.0° |
| C30 | C29 | C34 | H12 | 178.9° | 180.0° |
| C30 | C31 | C32 | H10 | 179.8° | 180.0° |
| O28 | C17 | C16 | C18 | 177.5° | 179.9° |
| O28 | C17 | C16 | C15 | 178.5° | 179.9° |
| O28 | C17 | C18 | C19 | 178.6° | 180.0° |
| O28 | C17 | C18 | C25 | 2.8° | 0.0° |
| O28 | C17 | C16 | H2 | 1.5° | 0.0° |
| C17 | C16 | C15 | H2 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 0.3° | 0.0° |
| C16 | C17 | C18 | C19 | 1.1° | 0.0° |
| C16 | C17 | C18 | C25 | 179.7° | 179.9° |
| C17 | C16 | C15 | H1 | 179.7° | 179.9° |
| C15 | C16 | C17 | C18 | 1.0° | 0.0° |
| C16 | C15 | C14 | H1 | 180.0° | 180.0° |
| C16 | C15 | C14 | C19 | 0.4° | 0.0° |
| C16 | C15 | C14 | C20 | 179.7° | 179.7° |
| C17 | C18 | C19 | C25 | 178.6° | 179.9° |
| C17 | C18 | C19 | C14 | 0.4° | 0.0° |
| C17 | C18 | C25 | O26 | 87.7° | 0.0° |
| C17 | C18 | C25 | O27 | 93.8° | 180.0° |
| C18 | C17 | C16 | H2 | 179.0° | 180.0° |
| C17 | C18 | C19 | H3 | 179.6° | 179.8° |
| C15 | C14 | C19 | C18 | 0.4° | 0.0° |
| C15 | C14 | C19 | C20 | 179.3° | 179.7° |
| C15 | C14 | C20 | C24 | 29.2° | 179.9° |
| C15 | C14 | C20 | C21 | 151.3° | 0.3° |
| C14 | C15 | C16 | H2 | 179.7° | 180.0° |
| C15 | C14 | C19 | H3 | 179.6° | 179.8° |
| C18 | C19 | C14 | H3 | 180.0° | 179.9° |
| C18 | C19 | C14 | C20 | 179.7° | 179.7° |
| C19 | C18 | C25 | O26 | 93.7° | 180.0° |
| C19 | C18 | C25 | O27 | 84.9° | 0.1° |
| C25 | C18 | C19 | C14 | 179.1° | 179.9° |
| C18 | C25 | O26 | O27 | 178.5° | 179.9° |
| C25 | C18 | C19 | H3 | 0.9° | 0.2° |
| C18 | C25 | O27 | H7 | 178.5° | 180.0° |
| C19 | C14 | C20 | C24 | 150.1° | 0.4° |
| C19 | C14 | C20 | C21 | 29.4° | 180.0° |
| C19 | C14 | C15 | H1 | 179.6° | 180.0° |
| C14 | C20 | C24 | C21 | 179.6° | 179.7° |
| C14 | C20 | C24 | N23 | 179.9° | 179.8° |
| C14 | C20 | C21 | N22 | 179.9° | 180.0° |
| C20 | C14 | C15 | H1 | 0.3° | 0.3° |
| C20 | C14 | C19 | H3 | 0.3° | 0.1° |
| C14 | C20 | C21 | H4 | 0.0° | 0.1° |
| C14 | C20 | C24 | H6 | 0.1° | 0.0° |
| C20 | C24 | N23 | H6 | 180.0° | 179.8° |
| C20 | C24 | N23 | N22 | 0.1° | 0.5° |
| C24 | C20 | C21 | N22 | 0.4° | 0.3° |
| C24 | C20 | C21 | H4 | 179.6° | 179.8° |
| N23 | C24 | C20 | C21 | 0.3° | 0.5° |
| C24 | N23 | N22 | C21 | 0.1° | 0.3° |
| C24 | N23 | N22 | H5 | 179.9° | 179.7° |
| O26 | C25 | O27 | H7 | 0.0° | 0.0° |
| C20 | C21 | N22 | N23 | 0.3° | 0.0° |
| C20 | C21 | N22 | H4 | 180.0° | 179.9° |
| C20 | C21 | N22 | H5 | 179.7° | 180.0° |
| C21 | C20 | C24 | H6 | 179.7° | 179.7° |
| N23 | N22 | C21 | H5 | 180.0° | 180.0° |
| N23 | N22 | C21 | H4 | 179.7° | 179.9° |
| N22 | N23 | C24 | H6 | 179.9° | 179.7° |
| H1 | C15 | C16 | H2 | 0.3° | 0.0° |
| H4 | C21 | N22 | H5 | 0.4° | 0.1° |
| H8 | C30 | C31 | H9 | 0.2° | 0.0° |
| H9 | C31 | C32 | H10 | 0.2° | 0.0° |
| H10 | C32 | C33 | H11 | 0.0° | 0.3° |
| H11 | C33 | C34 | H12 | 0.7° | 0.5° |
