93V
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C19 | O18 | sing | 1.43Å | 1.43Å | |
O18 | C15 | sing | 1.36Å | 1.37Å | |
C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
C15 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
C16 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
C17 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
C12 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
O9 | C6 | doub | 1.22Å | 1.30Å | |
C11 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
C8 | C3 | sing | 1.47Å | 1.48Å | |
C6 | O13 | sing | 1.35Å | 1.21Å | |
C6 | C1 | sing | 1.47Å | 1.52Å | |
C3 | C1 | doub | 1.39Å | 1.36Å | Aromatic |
C3 | O5 | sing | 1.34Å | 1.38Å | Aromatic |
C1 | C2 | sing | 1.48Å | 1.45Å | Aromatic |
O5 | C4 | sing | 1.34Å | 1.37Å | Aromatic |
C2 | C4 | doub | 1.36Å | 1.36Å | Aromatic |
C2 | C7 | sing | 1.47Å | 1.51Å | |
C7 | O10 | doub | 1.22Å | 1.31Å | |
C7 | O14 | sing | 1.35Å | 1.23Å | |
C4 | H1 | sing | 1.08Å | 1.08Å | |
C11 | H2 | sing | 1.08Å | 1.08Å | |
C12 | H3 | sing | 1.08Å | 1.08Å | |
C16 | H4 | sing | 1.08Å | 1.08Å | |
C17 | H5 | sing | 1.08Å | 1.08Å | |
C19 | H6 | sing | 1.09Å | 1.10Å | |
C19 | H7 | sing | 1.09Å | 1.10Å | |
C19 | H8 | sing | 1.09Å | 1.10Å | |
O13 | H9 | sing | 0.97Å | 0.95Å | |
O14 | H10 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C19 | O18 | C15 | 117.4° | 117.0° |
O18 | C19 | H6 | 109.5° | 109.4° |
O18 | C19 | H7 | 109.5° | 109.5° |
O18 | C19 | H8 | 109.5° | 109.4° |
O18 | C15 | C16 | 118.6° | 119.9° |
O18 | C15 | C17 | 121.2° | 119.9° |
C16 | C15 | C17 | 120.1° | 120.2° |
C15 | C16 | C12 | 119.8° | 120.1° |
C15 | C16 | H4 | 120.1° | 120.0° |
C15 | C17 | C11 | 119.6° | 120.1° |
C15 | C17 | H5 | 120.2° | 120.0° |
C16 | C12 | C8 | 120.9° | 119.9° |
C16 | C12 | H3 | 119.5° | 120.1° |
C12 | C16 | H4 | 120.1° | 120.0° |
C17 | C11 | C8 | 120.9° | 119.9° |
C17 | C11 | H2 | 119.6° | 120.1° |
C11 | C17 | H5 | 120.2° | 119.9° |
C12 | C8 | C11 | 118.7° | 119.8° |
C12 | C8 | C3 | 120.6° | 120.1° |
C8 | C12 | H3 | 119.6° | 120.0° |
O9 | C6 | O13 | 121.9° | 120.0° |
O9 | C6 | C1 | 117.1° | 119.9° |
C11 | C8 | C3 | 120.7° | 120.1° |
C8 | C11 | H2 | 119.6° | 120.1° |
C8 | C3 | C1 | 135.4° | 125.9° |
C8 | C3 | O5 | 115.2° | 125.8° |
O13 | C6 | C1 | 121.0° | 120.0° |
C6 | O13 | H9 | 109.5° | 117.0° |
C6 | C1 | C3 | 128.2° | 127.4° |
C6 | C1 | C2 | 124.5° | 127.4° |
C1 | C3 | O5 | 109.5° | 108.3° |
C3 | C1 | C2 | 107.2° | 105.2° |
C3 | O5 | C4 | 106.8° | 111.3° |
C1 | C2 | C4 | 105.2° | 105.7° |
C1 | C2 | C7 | 131.3° | 127.2° |
O5 | C4 | C2 | 111.3° | 109.4° |
O5 | C4 | H1 | 124.4° | 125.3° |
C4 | C2 | C7 | 123.4° | 127.1° |
C2 | C4 | H1 | 124.3° | 125.3° |
C2 | C7 | O10 | 115.2° | 120.0° |
C2 | C7 | O14 | 121.9° | 120.0° |
O10 | C7 | O14 | 122.9° | 120.0° |
C7 | O14 | H10 | 109.5° | 117.0° |
H6 | C19 | H7 | 109.4° | 109.4° |
H6 | C19 | H8 | 109.5° | 109.5° |
H7 | C19 | H8 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C19 | O18 | C15 | C16 | 31.7° | 180.0° |
C19 | O18 | C15 | C17 | 148.2° | 0.2° |
O18 | C19 | H6 | H7 | 120.0° | 120.0° |
O18 | C19 | H6 | H8 | 120.0° | 120.0° |
O18 | C19 | H7 | H8 | 120.0° | 120.0° |
O18 | C15 | C16 | C17 | 179.9° | 179.8° |
O18 | C15 | C16 | C12 | 179.9° | 180.0° |
O18 | C15 | C17 | C11 | 179.1° | 180.0° |
O18 | C15 | C16 | H4 | 0.1° | 0.2° |
O18 | C15 | C17 | H5 | 0.9° | 0.3° |
C15 | O18 | C19 | H6 | 180.0° | 60.0° |
C15 | O18 | C19 | H7 | 60.0° | 60.0° |
C15 | O18 | C19 | H8 | 60.0° | 180.0° |
C15 | C16 | C12 | H4 | 180.0° | 179.8° |
C16 | C15 | C17 | C11 | 0.8° | 0.2° |
C15 | C16 | C12 | C8 | 0.4° | 0.0° |
C15 | C16 | C12 | H3 | 179.6° | 179.9° |
C16 | C15 | C17 | H5 | 179.2° | 180.0° |
C17 | C15 | C16 | C12 | 0.0° | 0.2° |
C15 | C17 | C11 | H5 | 180.0° | 179.7° |
C15 | C17 | C11 | C8 | 1.3° | 0.0° |
C15 | C17 | C11 | H2 | 178.7° | 180.0° |
C17 | C15 | C16 | H4 | 180.0° | 180.0° |
C16 | C12 | C8 | H3 | 180.0° | 179.9° |
C16 | C12 | C8 | C11 | 0.0° | 0.2° |
C16 | C12 | C8 | C3 | 178.8° | 180.0° |
C17 | C11 | C8 | C12 | 0.9° | 0.2° |
C17 | C11 | C8 | H2 | 180.0° | 180.0° |
C17 | C11 | C8 | C3 | 179.6° | 180.0° |
C12 | C8 | C11 | C3 | 178.8° | 179.8° |
C12 | C8 | C3 | C1 | 17.7° | 0.2° |
C12 | C8 | C3 | O5 | 163.7° | 179.4° |
C12 | C8 | C11 | H2 | 179.1° | 179.8° |
C8 | C12 | C16 | H4 | 179.6° | 179.8° |
O9 | C6 | O13 | C1 | 179.0° | 179.7° |
O9 | C6 | C1 | C3 | 104.7° | 89.7° |
O9 | C6 | C1 | C2 | 76.5° | 90.3° |
O9 | C6 | O13 | H9 | 0.0° | 0.3° |
C11 | C8 | C3 | C1 | 161.0° | 180.0° |
C11 | C8 | C3 | O5 | 17.6° | 0.3° |
C11 | C8 | C12 | H3 | 180.0° | 179.7° |
C8 | C11 | C17 | H5 | 178.7° | 179.7° |
C8 | C3 | C1 | C6 | 1.6° | 0.1° |
C8 | C3 | C1 | O5 | 178.6° | 179.7° |
C8 | C3 | C1 | C2 | 179.4° | 180.0° |
C8 | C3 | O5 | C4 | 179.5° | 180.0° |
C3 | C8 | C11 | H2 | 0.4° | 0.0° |
C3 | C8 | C12 | H3 | 1.2° | 0.1° |
O13 | C6 | C1 | C3 | 76.3° | 90.0° |
O13 | C6 | C1 | C2 | 102.5° | 90.0° |
C6 | C1 | C3 | C2 | 179.0° | 180.0° |
C6 | C1 | C3 | O5 | 179.7° | 179.8° |
C6 | C1 | C2 | C4 | 179.7° | 179.9° |
C6 | C1 | C2 | C7 | 1.3° | 0.2° |
C1 | C6 | O13 | H9 | 179.0° | 180.0° |
C1 | C3 | O5 | C4 | 0.6° | 0.3° |
C3 | C1 | C2 | C4 | 0.7° | 0.2° |
C3 | C1 | C2 | C7 | 179.7° | 179.8° |
O5 | C3 | C1 | C2 | 0.8° | 0.3° |
C3 | O5 | C4 | C2 | 0.1° | 0.2° |
C3 | O5 | C4 | H1 | 179.9° | 179.8° |
C1 | C2 | C4 | O5 | 0.4° | 0.0° |
C1 | C2 | C4 | C7 | 179.1° | 179.9° |
C1 | C2 | C7 | O10 | 23.7° | 0.1° |
C1 | C2 | C7 | O14 | 154.9° | 180.0° |
C1 | C2 | C4 | H1 | 179.6° | 180.0° |
O5 | C4 | C2 | H1 | 180.0° | 180.0° |
O5 | C4 | C2 | C7 | 179.5° | 179.9° |
C4 | C2 | C7 | O10 | 157.4° | 180.0° |
C4 | C2 | C7 | O14 | 23.9° | 0.1° |
C2 | C7 | O10 | O14 | 178.6° | 179.9° |
C7 | C2 | C4 | H1 | 0.5° | 0.0° |
C2 | C7 | O14 | H10 | 178.5° | 179.9° |
O10 | C7 | O14 | H10 | 0.0° | 0.0° |
H2 | C11 | C17 | H5 | 1.3° | 0.2° |
H3 | C12 | C16 | H4 | 0.4° | 0.3° |
H6 | C19 | H7 | H8 | 120.0° | 120.1° |