0LA
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O13 | C11 | doub | 1.21Å | 1.26Å | |
O12 | C11 | sing | 1.34Å | 1.25Å | |
C11 | C10 | sing | 1.51Å | 1.52Å | |
N9 | C8A | sing | 1.38Å | 1.38Å | Aromatic |
N9 | C9A | sing | 1.38Å | 1.38Å | Aromatic |
C8 | C8A | doub | 1.39Å | 1.39Å | Aromatic |
C8 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
C10 | C7 | sing | 1.51Å | 1.51Å | |
C10 | C14 | sing | 1.53Å | 1.53Å | |
C8A | C4B | sing | 1.40Å | 1.41Å | Aromatic |
C1 | C9A | doub | 1.39Å | 1.39Å | Aromatic |
C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
C9A | C4A | sing | 1.40Å | 1.41Å | Aromatic |
C7 | C6 | doub | 1.39Å | 1.43Å | Aromatic |
C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
C4B | C4A | sing | 1.47Å | 1.40Å | Aromatic |
C4B | C5 | doub | 1.39Å | 1.41Å | Aromatic |
C4A | C4 | doub | 1.39Å | 1.38Å | Aromatic |
C6 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
C3 | CL | sing | 1.74Å | 1.78Å | |
C2 | H1 | sing | 1.08Å | 1.08Å | |
C1 | H2 | sing | 1.08Å | 1.08Å | |
N9 | H3 | sing | 0.97Å | 1.00Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C8 | H7 | sing | 1.08Å | 1.08Å | |
C10 | H8 | sing | 1.09Å | 1.10Å | |
C14 | H9 | sing | 1.09Å | 1.10Å | |
C14 | H10 | sing | 1.09Å | 1.10Å | |
C14 | H11 | sing | 1.09Å | 1.10Å | |
O12 | H12 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O13 | C11 | O12 | 122.0° | 120.0° |
O13 | C11 | C10 | 118.7° | 120.0° |
O12 | C11 | C10 | 119.3° | 120.0° |
C11 | O12 | H12 | 109.5° | 117.0° |
C11 | C10 | C7 | 107.7° | 109.4° |
C11 | C10 | C14 | 107.3° | 109.5° |
C11 | C10 | H8 | 109.6° | 109.5° |
C8A | N9 | C9A | 111.3° | 110.3° |
N9 | C8A | C8 | 132.3° | 132.3° |
N9 | C8A | C4B | 106.4° | 108.4° |
C8A | N9 | H3 | 124.3° | 124.9° |
N9 | C9A | C1 | 132.2° | 132.3° |
N9 | C9A | C4A | 105.6° | 108.4° |
C9A | N9 | H3 | 124.3° | 124.9° |
C8A | C8 | C7 | 118.3° | 120.0° |
C8 | C8A | C4B | 121.4° | 119.3° |
C8A | C8 | H7 | 120.8° | 120.0° |
C8 | C7 | C10 | 116.0° | 119.7° |
C8 | C7 | C6 | 119.7° | 120.5° |
C7 | C8 | H7 | 120.8° | 120.0° |
C7 | C10 | C14 | 112.9° | 109.5° |
C10 | C7 | C6 | 124.4° | 119.7° |
C7 | C10 | H8 | 109.8° | 109.5° |
C14 | C10 | H8 | 109.5° | 109.5° |
C10 | C14 | H9 | 109.5° | 109.5° |
C10 | C14 | H10 | 109.5° | 109.5° |
C10 | C14 | H11 | 109.5° | 109.5° |
C8A | C4B | C4A | 107.4° | 106.5° |
C8A | C4B | C5 | 122.6° | 120.1° |
C9A | C1 | C2 | 116.7° | 120.1° |
C1 | C9A | C4A | 122.2° | 119.3° |
C9A | C1 | H2 | 121.6° | 119.9° |
C1 | C2 | C3 | 120.3° | 120.5° |
C1 | C2 | H1 | 119.9° | 119.7° |
C2 | C1 | H2 | 121.6° | 120.0° |
C9A | C4A | C4B | 109.3° | 106.5° |
C9A | C4A | C4 | 121.9° | 120.1° |
C7 | C6 | C5 | 123.0° | 120.3° |
C7 | C6 | H6 | 118.5° | 119.9° |
C2 | C3 | C4 | 124.2° | 120.2° |
C2 | C3 | CL | 117.0° | 119.9° |
C3 | C2 | H1 | 119.9° | 119.8° |
C4A | C4B | C5 | 130.0° | 133.4° |
C4B | C4A | C4 | 128.8° | 133.4° |
C4B | C5 | C6 | 115.0° | 119.7° |
C4B | C5 | H5 | 122.5° | 120.1° |
C4A | C4 | C3 | 114.7° | 119.8° |
C4A | C4 | H4 | 122.6° | 120.1° |
C6 | C5 | H5 | 122.5° | 120.1° |
C5 | C6 | H6 | 118.5° | 119.8° |
C4 | C3 | CL | 118.8° | 119.9° |
C3 | C4 | H4 | 122.6° | 120.1° |
H9 | C14 | H10 | 109.5° | 109.4° |
H9 | C14 | H11 | 109.5° | 109.5° |
H10 | C14 | H11 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O13 | C11 | O12 | C10 | 178.4° | 180.0° |
O13 | C11 | C10 | C7 | 98.5° | 0.0° |
O13 | C11 | C10 | C14 | 139.6° | 120.0° |
O13 | C11 | C10 | H8 | 20.9° | 120.0° |
O13 | C11 | O12 | H12 | 0.0° | 0.0° |
O12 | C11 | C10 | C7 | 79.9° | 180.0° |
O12 | C11 | C10 | C14 | 41.9° | 60.0° |
O12 | C11 | C10 | H8 | 160.7° | 60.0° |
C11 | C10 | C7 | C8 | 59.3° | 120.0° |
C11 | C10 | C7 | C14 | 118.3° | 120.0° |
C11 | C10 | C7 | H8 | 119.2° | 120.0° |
C11 | C10 | C14 | H8 | 118.8° | 120.0° |
C11 | C10 | C7 | C6 | 119.5° | 60.0° |
C11 | C10 | C14 | H9 | 180.0° | 180.0° |
C11 | C10 | C14 | H10 | 60.0° | 60.0° |
C11 | C10 | C14 | H11 | 60.0° | 60.0° |
C10 | C11 | O12 | H12 | 178.3° | 180.0° |
C8A | N9 | C9A | H3 | 180.0° | 179.9° |
N9 | C8A | C8 | C4B | 179.3° | 180.0° |
N9 | C8A | C8 | C7 | 179.4° | 180.0° |
C8A | N9 | C9A | C1 | 179.2° | 179.9° |
C8A | N9 | C9A | C4A | 0.3° | 0.0° |
N9 | C8A | C4B | C4A | 0.3° | 0.0° |
N9 | C8A | C4B | C5 | 179.9° | 180.0° |
N9 | C8A | C8 | H7 | 0.6° | 0.0° |
C9A | N9 | C8A | C8 | 179.7° | 180.0° |
C9A | N9 | C8A | C4B | 0.4° | 0.0° |
N9 | C9A | C1 | C4A | 178.7° | 179.9° |
N9 | C9A | C1 | C2 | 179.1° | 180.0° |
N9 | C9A | C4A | C4B | 0.1° | 0.0° |
N9 | C9A | C4A | C4 | 179.5° | 180.0° |
N9 | C9A | C1 | H2 | 0.9° | 0.2° |
C8A | C8 | C7 | H7 | 180.0° | 180.0° |
C8A | C8 | C7 | C10 | 178.9° | 180.0° |
C8A | C8 | C7 | C6 | 0.0° | 0.0° |
C8 | C8A | C4B | C4A | 179.7° | 180.0° |
C8 | C8A | C4B | C5 | 0.4° | 0.0° |
C8 | C8A | N9 | H3 | 0.3° | 0.0° |
C8 | C7 | C10 | C6 | 178.9° | 180.0° |
C8 | C7 | C10 | C14 | 177.6° | 120.0° |
C7 | C8 | C8A | C4B | 0.1° | 0.0° |
C8 | C7 | C6 | C5 | 0.3° | 0.0° |
C8 | C7 | C6 | H6 | 179.8° | 179.9° |
C8 | C7 | C10 | H8 | 59.9° | 0.0° |
C7 | C10 | C14 | H8 | 122.7° | 120.0° |
C10 | C7 | C6 | C5 | 179.1° | 180.0° |
C10 | C7 | C6 | H6 | 1.0° | 0.0° |
C10 | C7 | C8 | H7 | 1.1° | 0.0° |
C7 | C10 | C14 | H9 | 61.5° | 60.0° |
C7 | C10 | C14 | H10 | 178.5° | 180.0° |
C7 | C10 | C14 | H11 | 58.5° | 60.0° |
C14 | C10 | C7 | C6 | 1.2° | 60.0° |
C10 | C14 | H9 | H10 | 120.0° | 120.0° |
C10 | C14 | H9 | H11 | 120.0° | 120.0° |
C10 | C14 | H10 | H11 | 120.0° | 120.0° |
C8A | C4B | C4A | C9A | 0.1° | 0.0° |
C8A | C4B | C4A | C5 | 179.8° | 179.9° |
C8A | C4B | C4A | C4 | 179.3° | 180.0° |
C8A | C4B | C5 | C6 | 0.7° | 0.0° |
C4B | C8A | N9 | H3 | 179.6° | 180.0° |
C8A | C4B | C5 | H5 | 179.3° | 180.0° |
C4B | C8A | C8 | H7 | 179.9° | 180.0° |
C9A | C1 | C2 | H2 | 180.0° | 179.9° |
C9A | C1 | C2 | C3 | 0.5° | 0.1° |
C1 | C9A | C4A | C4B | 179.1° | 180.0° |
C1 | C9A | C4A | C4 | 1.5° | 0.1° |
C9A | C1 | C2 | H1 | 179.5° | 180.0° |
C1 | C9A | N9 | H3 | 0.8° | 0.1° |
C2 | C1 | C9A | C4A | 0.4° | 0.1° |
C1 | C2 | C3 | H1 | 180.0° | 180.0° |
C1 | C2 | C3 | C4 | 0.5° | 0.0° |
C1 | C2 | C3 | CL | 179.6° | 179.7° |
C9A | C4A | C4B | C4 | 179.3° | 180.0° |
C9A | C4A | C4B | C5 | 179.9° | 180.0° |
C9A | C4A | C4 | C3 | 1.4° | 0.0° |
C4A | C9A | C1 | H2 | 179.6° | 180.0° |
C4A | C9A | N9 | H3 | 179.7° | 180.0° |
C9A | C4A | C4 | H4 | 178.6° | 179.8° |
C7 | C6 | C5 | C4B | 0.6° | 0.0° |
C7 | C6 | C5 | H6 | 180.0° | 180.0° |
C7 | C6 | C5 | H5 | 179.4° | 180.0° |
C6 | C7 | C8 | H7 | 180.0° | 180.0° |
C6 | C7 | C10 | H8 | 121.3° | 180.0° |
C2 | C3 | C4 | C4A | 0.5° | 0.0° |
C2 | C3 | C4 | CL | 179.9° | 179.7° |
C3 | C2 | C1 | H2 | 179.4° | 179.9° |
C2 | C3 | C4 | H4 | 179.5° | 179.7° |
C4A | C4B | C5 | C6 | 179.6° | 180.0° |
C4B | C4A | C4 | C3 | 179.3° | 180.0° |
C4B | C4A | C4 | H4 | 0.7° | 0.3° |
C4A | C4B | C5 | H5 | 0.5° | 0.0° |
C5 | C4B | C4A | C4 | 0.6° | 0.0° |
C4B | C5 | C6 | H5 | 180.0° | 180.0° |
C4B | C5 | C6 | H6 | 179.5° | 180.0° |
C4A | C4 | C3 | H4 | 180.0° | 179.7° |
C4A | C4 | C3 | CL | 179.5° | 179.7° |
C4 | C3 | C2 | H1 | 179.5° | 180.0° |
CL | C3 | C2 | H1 | 0.4° | 0.3° |
CL | C3 | C4 | H4 | 0.6° | 0.0° |
H1 | C2 | C1 | H2 | 0.5° | 0.1° |
H5 | C5 | C6 | H6 | 0.5° | 0.0° |
H8 | C10 | C14 | H9 | 61.2° | 60.0° |
H8 | C10 | C14 | H10 | 58.8° | 60.0° |
H8 | C10 | C14 | H11 | 178.8° | NaN° |
H9 | C14 | H10 | H11 | 120.0° | 120.0° |