EWJ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O27 | C25 | doub | 1.21Å | 1.24Å | |
C25 | O26 | sing | 1.35Å | 1.24Å | |
C25 | C18 | sing | 1.47Å | 1.50Å | |
C19 | C18 | doub | 1.40Å | 1.38Å | Aromatic |
C19 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
C18 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
N22 | N23 | sing | 1.40Å | 1.40Å | Aromatic |
N22 | C21 | sing | 1.35Å | 1.36Å | Aromatic |
N23 | C24 | doub | 1.31Å | 1.31Å | Aromatic |
C21 | C20 | doub | 1.36Å | 1.38Å | Aromatic |
C24 | C20 | sing | 1.41Å | 1.47Å | Aromatic |
C24 | F1 | sing | 1.35Å | 1.39Å | |
C20 | C14 | sing | 1.48Å | 1.48Å | |
C14 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
C17 | O28 | sing | 1.36Å | 1.38Å | |
C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
O28 | C29 | sing | 1.36Å | 1.40Å | |
C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
C30 | C29 | doub | 1.37Å | 1.41Å | Aromatic |
C30 | C31 | sing | 1.40Å | 1.41Å | Aromatic |
C29 | C34 | sing | 1.40Å | 1.40Å | Aromatic |
C5 | C31 | doub | 1.41Å | 1.40Å | Aromatic |
C5 | C4 | sing | 1.36Å | 1.40Å | Aromatic |
C31 | C32 | sing | 1.42Å | 1.39Å | Aromatic |
C34 | C33 | doub | 1.36Å | 1.39Å | Aromatic |
C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
C32 | C33 | sing | 1.41Å | 1.38Å | Aromatic |
C32 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
C3 | C2 | sing | 1.36Å | 1.39Å | Aromatic |
C2 | H1 | sing | 1.08Å | 1.08Å | |
C3 | H2 | sing | 1.08Å | 1.08Å | |
C4 | H3 | sing | 1.08Å | 1.08Å | |
C5 | H4 | sing | 1.08Å | 1.08Å | |
C15 | H5 | sing | 1.08Å | 1.08Å | |
C16 | H6 | sing | 1.08Å | 1.08Å | |
C19 | H7 | sing | 1.08Å | 1.08Å | |
C21 | H8 | sing | 1.08Å | 1.08Å | |
N22 | H9 | sing | 0.97Å | 1.00Å | |
O26 | H10 | sing | 0.97Å | 0.95Å | |
C30 | H11 | sing | 1.08Å | 1.08Å | |
C33 | H12 | sing | 1.08Å | 1.08Å | |
C34 | H13 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O27 | C25 | O26 | 122.3° | 120.0° |
O27 | C25 | C18 | 117.7° | 120.0° |
O26 | C25 | C18 | 120.0° | 120.0° |
C25 | O26 | H10 | 109.5° | 117.0° |
C25 | C18 | C19 | 117.8° | 120.2° |
C25 | C18 | C17 | 121.4° | 120.1° |
C18 | C19 | C14 | 120.1° | 119.8° |
C19 | C18 | C17 | 120.8° | 119.7° |
C18 | C19 | H7 | 119.9° | 120.1° |
C19 | C14 | C20 | 120.5° | 120.0° |
C19 | C14 | C15 | 119.9° | 120.1° |
C14 | C19 | H7 | 119.9° | 120.1° |
C18 | C17 | O28 | 120.9° | 120.0° |
C18 | C17 | C16 | 118.9° | 119.9° |
N23 | N22 | C21 | 108.2° | 108.2° |
N22 | N23 | C24 | 108.2° | 108.5° |
N23 | N22 | H9 | 125.9° | 125.9° |
N22 | C21 | C20 | 110.3° | 107.6° |
N22 | C21 | H8 | 124.9° | 126.2° |
C21 | N22 | H9 | 125.9° | 125.9° |
N23 | C24 | C20 | 110.2° | 108.0° |
N23 | C24 | F1 | 123.5° | 126.0° |
C21 | C20 | C24 | 103.0° | 107.5° |
C21 | C20 | C14 | 128.8° | 126.2° |
C20 | C21 | H8 | 124.8° | 126.1° |
C20 | C24 | F1 | 126.3° | 126.0° |
C24 | C20 | C14 | 128.1° | 126.2° |
C20 | C14 | C15 | 119.6° | 119.9° |
C14 | C15 | C16 | 120.0° | 120.3° |
C14 | C15 | H5 | 120.0° | 119.9° |
O28 | C17 | C16 | 119.9° | 120.0° |
C17 | O28 | C29 | 109.3° | 118.0° |
C17 | C16 | C15 | 120.2° | 120.2° |
C17 | C16 | H6 | 119.9° | 119.9° |
O28 | C29 | C30 | 122.8° | 119.5° |
O28 | C29 | C34 | 119.7° | 119.6° |
C16 | C15 | H5 | 120.0° | 119.9° |
C15 | C16 | H6 | 119.9° | 119.9° |
C29 | C30 | C31 | 120.9° | 119.6° |
C30 | C29 | C34 | 117.4° | 120.9° |
C29 | C30 | H11 | 119.5° | 120.2° |
C30 | C31 | C5 | 121.2° | 121.2° |
C30 | C31 | C32 | 120.1° | 119.4° |
C31 | C30 | H11 | 119.6° | 120.3° |
C29 | C34 | C33 | 121.3° | 120.9° |
C29 | C34 | H13 | 119.3° | 119.5° |
C31 | C5 | C4 | 120.3° | 119.6° |
C5 | C31 | C32 | 118.7° | 119.4° |
C31 | C5 | H4 | 119.9° | 120.2° |
C5 | C4 | C3 | 120.4° | 121.0° |
C5 | C4 | H3 | 119.8° | 119.5° |
C4 | C5 | H4 | 119.8° | 120.2° |
C31 | C32 | C33 | 119.1° | 119.4° |
C31 | C32 | C2 | 121.4° | 119.3° |
C34 | C33 | C32 | 121.2° | 119.8° |
C34 | C33 | H12 | 119.4° | 120.1° |
C33 | C34 | H13 | 119.4° | 119.6° |
C4 | C3 | C2 | 119.6° | 121.0° |
C4 | C3 | H2 | 120.2° | 119.5° |
C3 | C4 | H3 | 119.8° | 119.5° |
C33 | C32 | C2 | 119.4° | 121.2° |
C32 | C33 | H12 | 119.4° | 120.2° |
C32 | C2 | C3 | 119.6° | 119.7° |
C32 | C2 | H1 | 120.2° | 120.2° |
C3 | C2 | H1 | 120.2° | 120.1° |
C2 | C3 | H2 | 120.2° | 119.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O27 | C25 | O26 | C18 | 179.6° | 179.9° |
O27 | C25 | C18 | C19 | 123.3° | 179.9° |
O27 | C25 | C18 | C17 | 54.7° | 0.1° |
O27 | C25 | O26 | H10 | 0.0° | 0.0° |
O26 | C25 | C18 | C19 | 56.3° | 0.0° |
O26 | C25 | C18 | C17 | 125.7° | 180.0° |
C25 | C18 | C19 | C17 | 178.0° | 180.0° |
C25 | C18 | C19 | C14 | 178.5° | 180.0° |
C25 | C18 | C17 | O28 | 6.3° | 0.1° |
C25 | C18 | C17 | C16 | 180.0° | 180.0° |
C25 | C18 | C19 | H7 | 1.5° | 0.0° |
C18 | C25 | O26 | H10 | 179.6° | 179.9° |
C18 | C19 | C14 | H7 | 180.0° | 180.0° |
C18 | C19 | C14 | C20 | 179.5° | 179.8° |
C18 | C19 | C14 | C15 | 1.0° | 0.0° |
C19 | C18 | C17 | O28 | 175.8° | 180.0° |
C19 | C18 | C17 | C16 | 2.1° | 0.0° |
C14 | C19 | C18 | C17 | 0.6° | 0.0° |
C19 | C14 | C20 | C21 | 156.4° | 129.7° |
C19 | C14 | C20 | C24 | 27.8° | 50.5° |
C19 | C14 | C20 | C15 | 178.5° | 179.8° |
C19 | C14 | C15 | C16 | 1.0° | 0.0° |
C19 | C14 | C15 | H5 | 179.0° | 180.0° |
C18 | C17 | O28 | C16 | 173.6° | 179.9° |
C18 | C17 | O28 | C29 | 77.6° | 179.6° |
C18 | C17 | C16 | C15 | 2.1° | 0.0° |
C18 | C17 | C16 | H6 | 177.9° | 179.9° |
C17 | C18 | C19 | H7 | 179.4° | 180.0° |
N23 | N22 | C21 | H9 | 180.0° | 179.8° |
N23 | N22 | C21 | C20 | 1.2° | 0.1° |
N22 | N23 | C24 | C20 | 1.0° | 0.4° |
N22 | N23 | C24 | F1 | 179.7° | 180.0° |
N23 | N22 | C21 | H8 | 178.8° | 179.9° |
C21 | N22 | N23 | C24 | 0.1° | 0.2° |
N22 | C21 | C20 | H8 | 180.0° | 179.9° |
N22 | C21 | C20 | C24 | 1.7° | 0.3° |
N22 | C21 | C20 | C14 | 178.3° | 179.9° |
N23 | C24 | C20 | C21 | 1.6° | 0.4° |
N23 | C24 | C20 | F1 | 178.7° | 179.7° |
N23 | C24 | C20 | C14 | 178.2° | 179.8° |
C24 | N23 | N22 | H9 | 179.9° | 180.0° |
C21 | C20 | C24 | C14 | 176.6° | 179.8° |
C21 | C20 | C24 | F1 | 179.7° | 179.9° |
C21 | C20 | C14 | C15 | 25.1° | 50.1° |
C20 | C21 | N22 | H9 | 178.8° | 179.8° |
C24 | C20 | C14 | C15 | 150.6° | 129.7° |
C24 | C20 | C21 | H8 | 178.3° | 179.8° |
F1 | C24 | C20 | C14 | 3.0° | 0.1° |
C20 | C14 | C15 | C16 | 179.5° | 179.7° |
C20 | C14 | C15 | H5 | 0.5° | 0.2° |
C20 | C14 | C19 | H7 | 0.5° | 0.3° |
C14 | C20 | C21 | H8 | 1.7° | 0.0° |
C14 | C15 | C16 | C17 | 0.6° | 0.0° |
C14 | C15 | C16 | H5 | 180.0° | 180.0° |
C14 | C15 | C16 | H6 | 179.4° | 180.0° |
C15 | C14 | C19 | H7 | 179.0° | 180.0° |
O28 | C17 | C16 | C15 | 175.9° | 179.9° |
C17 | O28 | C29 | C30 | 110.9° | 90.9° |
C17 | O28 | C29 | C34 | 65.3° | 89.4° |
O28 | C17 | C16 | H6 | 4.2° | 0.0° |
C16 | C17 | O28 | C29 | 96.0° | 0.5° |
C17 | C16 | C15 | H6 | 180.0° | 179.9° |
C17 | C16 | C15 | H5 | 179.4° | 180.0° |
O28 | C29 | C30 | C34 | 176.3° | 179.7° |
O28 | C29 | C30 | C31 | 178.0° | 179.7° |
O28 | C29 | C34 | C33 | 177.7° | 180.0° |
O28 | C29 | C30 | H11 | 2.0° | 0.1° |
O28 | C29 | C34 | H13 | 2.3° | 0.3° |
C29 | C30 | C31 | H11 | 180.0° | 179.7° |
C29 | C30 | C31 | C5 | 179.1° | 179.8° |
C29 | C30 | C31 | C32 | 1.3° | 0.6° |
C30 | C29 | C34 | C33 | 1.3° | 0.3° |
C30 | C29 | C34 | H13 | 178.7° | 180.0° |
C31 | C30 | C29 | C34 | 1.7° | 0.6° |
C30 | C31 | C5 | C32 | 179.7° | 179.6° |
C30 | C31 | C5 | C4 | 179.8° | 179.9° |
C30 | C31 | C32 | C33 | 0.3° | 0.3° |
C30 | C31 | C32 | C2 | 179.8° | 179.8° |
C30 | C31 | C5 | H4 | 0.2° | 0.3° |
C29 | C34 | C33 | H13 | 180.0° | 179.7° |
C29 | C34 | C33 | C32 | 0.5° | 0.1° |
C34 | C29 | C30 | H11 | 178.3° | 179.7° |
C29 | C34 | C33 | H12 | 179.5° | 180.0° |
C31 | C5 | C4 | H4 | 180.0° | 179.8° |
C31 | C5 | C4 | C3 | 0.0° | 0.1° |
C5 | C31 | C32 | C33 | 180.0° | 180.0° |
C5 | C31 | C32 | C2 | 0.1° | 0.6° |
C31 | C5 | C4 | H3 | 180.0° | 180.0° |
C5 | C31 | C30 | H11 | 0.9° | 0.1° |
C4 | C5 | C31 | C32 | 0.1° | 0.3° |
C5 | C4 | C3 | H3 | 180.0° | 179.9° |
C5 | C4 | C3 | C2 | 0.0° | 0.1° |
C5 | C4 | C3 | H2 | 180.0° | 180.0° |
C31 | C32 | C33 | C34 | 0.0° | 0.1° |
C31 | C32 | C33 | C2 | 179.8° | 179.4° |
C31 | C32 | C2 | C3 | 0.0° | 0.6° |
C31 | C32 | C2 | H1 | 179.9° | 179.7° |
C32 | C31 | C5 | H4 | 179.9° | 179.9° |
C32 | C31 | C30 | H11 | 178.7° | 179.7° |
C31 | C32 | C33 | H12 | 180.0° | 180.0° |
C34 | C33 | C32 | H12 | 180.0° | 179.9° |
C34 | C33 | C32 | C2 | 179.8° | 179.5° |
C4 | C3 | C2 | C32 | 0.0° | 0.4° |
C4 | C3 | C2 | H2 | 180.0° | 179.9° |
C4 | C3 | C2 | H1 | 180.0° | 179.9° |
C3 | C4 | C5 | H4 | 179.9° | 179.8° |
C33 | C32 | C2 | C3 | 179.9° | 180.0° |
C33 | C32 | C2 | H1 | 0.1° | 0.3° |
C32 | C33 | C34 | H13 | 179.5° | 179.8° |
C32 | C2 | C3 | H1 | 180.0° | 179.7° |
C32 | C2 | C3 | H2 | 180.0° | 179.7° |
C2 | C32 | C33 | H12 | 0.2° | 0.6° |
C2 | C3 | C4 | H3 | 179.9° | 180.0° |
H1 | C2 | C3 | H2 | 0.0° | 0.0° |
H2 | C3 | C4 | H3 | 0.1° | 0.1° |
H3 | C4 | C5 | H4 | 0.0° | 0.2° |
H5 | C15 | C16 | H6 | 0.6° | 0.1° |
H8 | C21 | N22 | H9 | 1.2° | 0.1° |
H12 | C33 | C34 | H13 | 0.5° | 0.3° |