LQH
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C9 | C4 | sing | 1.54Å | 1.56Å | |
C9 | N8 | sing | 1.47Å | 1.45Å | |
C4 | N1 | sing | 1.47Å | 1.46Å | |
N8 | C3 | doub | 1.31Å | 1.27Å | |
N1 | C3 | sing | 1.37Å | 1.31Å | |
N1 | C2 | sing | 1.38Å | 1.33Å | |
C3 | C7 | sing | 1.48Å | 1.52Å | |
C19 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
C19 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
C14 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
C16 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
C10 | F15 | sing | 1.35Å | 1.34Å | |
C10 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
C11 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
C5 | C2 | sing | 1.48Å | 1.53Å | |
C2 | C6 | doub | 1.35Å | 1.35Å | |
C7 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
C7 | C12 | doub | 1.41Å | 1.40Å | Aromatic |
C13 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
C6 | C12 | sing | 1.46Å | 1.51Å | |
C12 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
C18 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
C17 | C20 | doub | 1.38Å | 1.42Å | Aromatic |
C11 | H1 | sing | 1.08Å | 1.08Å | |
C13 | H2 | sing | 1.08Å | 1.08Å | |
C14 | H3 | sing | 1.08Å | 1.08Å | |
C16 | H4 | sing | 1.08Å | 1.08Å | |
C17 | H5 | sing | 1.08Å | 1.08Å | |
C18 | H6 | sing | 1.08Å | 1.08Å | |
C19 | H7 | sing | 1.08Å | 1.08Å | |
C20 | H8 | sing | 1.08Å | 1.08Å | |
C4 | H9 | sing | 1.09Å | 1.10Å | |
C4 | H10 | sing | 1.09Å | 1.10Å | |
C6 | H11 | sing | 1.08Å | 1.08Å | |
C9 | H13 | sing | 1.09Å | 1.10Å | |
C9 | H14 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C4 | C9 | N8 | 104.7° | 104.0° |
C9 | C4 | N1 | 99.6° | 103.5° |
C9 | C4 | H9 | 111.9° | 110.6° |
C9 | C4 | H10 | 111.9° | 110.7° |
C4 | C9 | H13 | 110.6° | 110.5° |
C4 | C9 | H14 | 110.7° | 110.6° |
C9 | N8 | C3 | 107.4° | 110.5° |
N8 | C9 | H13 | 110.7° | 110.4° |
N8 | C9 | H14 | 110.7° | 110.5° |
C4 | N1 | C3 | 109.2° | 108.6° |
C4 | N1 | C2 | 126.9° | 129.6° |
N1 | C4 | H9 | 111.9° | 110.6° |
N1 | C4 | H10 | 111.9° | 110.7° |
N8 | C3 | N1 | 117.0° | 113.3° |
N8 | C3 | C7 | 122.0° | 128.3° |
C3 | N1 | C2 | 124.0° | 121.8° |
N1 | C3 | C7 | 121.1° | 118.4° |
N1 | C2 | C5 | 122.7° | 118.8° |
N1 | C2 | C6 | 120.7° | 122.5° |
C3 | C7 | C13 | 124.3° | 121.1° |
C3 | C7 | C12 | 115.5° | 119.0° |
C14 | C19 | C16 | 120.7° | 120.3° |
C19 | C14 | C10 | 119.1° | 120.1° |
C19 | C14 | H3 | 120.4° | 119.9° |
C14 | C19 | H7 | 119.6° | 119.9° |
C19 | C16 | C11 | 120.3° | 120.2° |
C19 | C16 | H4 | 119.9° | 119.9° |
C16 | C19 | H7 | 119.6° | 119.8° |
C14 | C10 | F15 | 118.7° | 120.1° |
C14 | C10 | C5 | 120.7° | 119.8° |
C10 | C14 | H3 | 120.4° | 119.9° |
C16 | C11 | C5 | 119.7° | 119.9° |
C16 | C11 | H1 | 120.1° | 120.1° |
C11 | C16 | H4 | 119.9° | 119.9° |
F15 | C10 | C5 | 120.6° | 120.1° |
C10 | C5 | C11 | 119.5° | 119.6° |
C10 | C5 | C2 | 122.2° | 120.2° |
C11 | C5 | C2 | 118.3° | 120.2° |
C5 | C11 | H1 | 120.2° | 120.0° |
C5 | C2 | C6 | 116.7° | 118.7° |
C2 | C6 | C12 | 121.0° | 119.5° |
C2 | C6 | H11 | 119.5° | 120.3° |
C13 | C7 | C12 | 120.2° | 119.9° |
C7 | C13 | C18 | 120.3° | 119.6° |
C7 | C13 | H2 | 119.9° | 120.2° |
C7 | C12 | C6 | 117.2° | 118.7° |
C7 | C12 | C17 | 119.9° | 119.6° |
C13 | C18 | C20 | 119.3° | 120.7° |
C18 | C13 | H2 | 119.9° | 120.2° |
C13 | C18 | H6 | 120.3° | 119.7° |
C6 | C12 | C17 | 122.8° | 121.7° |
C12 | C6 | H11 | 119.5° | 120.2° |
C12 | C17 | C20 | 119.6° | 119.5° |
C12 | C17 | H5 | 120.2° | 120.2° |
C18 | C20 | C17 | 120.7° | 120.7° |
C20 | C18 | H6 | 120.3° | 119.7° |
C18 | C20 | H8 | 119.7° | 119.6° |
C20 | C17 | H5 | 120.2° | 120.3° |
C17 | C20 | H8 | 119.7° | 119.6° |
H9 | C4 | H10 | 109.5° | 110.6° |
H13 | C9 | H14 | 109.4° | 110.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C4 | C9 | N8 | H13 | 119.3° | 118.6° |
C4 | C9 | N8 | H14 | 119.3° | 118.7° |
C9 | C4 | N1 | H9 | 118.4° | 118.5° |
C9 | C4 | N1 | H10 | 118.4° | 118.6° |
C4 | C9 | N8 | C3 | 7.9° | 0.0° |
C9 | C4 | N1 | C3 | 14.2° | 0.0° |
C9 | C4 | N1 | C2 | 166.0° | 180.0° |
C9 | C4 | H9 | H10 | 124.6° | 123.0° |
C4 | C9 | H13 | H14 | 122.2° | 122.8° |
N8 | C9 | C4 | N1 | 12.9° | 0.0° |
C9 | N8 | C3 | N1 | 1.5° | 0.0° |
C9 | N8 | C3 | C7 | 180.0° | 180.0° |
N8 | C9 | C4 | H9 | 131.3° | 118.5° |
N8 | C9 | C4 | H10 | 105.5° | 118.6° |
N8 | C9 | H13 | H14 | 122.2° | 122.6° |
C4 | N1 | C3 | N8 | 11.1° | 0.0° |
C4 | N1 | C3 | C2 | 179.8° | 180.0° |
C4 | N1 | C3 | C7 | 170.4° | 180.0° |
C4 | N1 | C2 | C5 | 4.0° | 0.3° |
C4 | N1 | C2 | C6 | 175.3° | 180.0° |
N1 | C4 | H9 | H10 | 124.6° | 122.9° |
N1 | C4 | C9 | H13 | 132.2° | 118.6° |
N1 | C4 | C9 | H14 | 106.3° | 118.7° |
N8 | C3 | N1 | C7 | 178.5° | 180.0° |
N8 | C3 | N1 | C2 | 169.1° | 180.0° |
N8 | C3 | C7 | C13 | 9.4° | 0.1° |
N8 | C3 | C7 | C12 | 170.1° | 180.0° |
C3 | N8 | C9 | H13 | 127.1° | 118.6° |
C3 | N8 | C9 | H14 | 111.4° | 118.7° |
C3 | N1 | C2 | C5 | 176.2° | 179.7° |
C3 | N1 | C2 | C6 | 4.5° | 0.0° |
N1 | C3 | C7 | C13 | 172.2° | 180.0° |
N1 | C3 | C7 | C12 | 8.4° | 0.0° |
C3 | N1 | C4 | H9 | 132.6° | 118.5° |
C3 | N1 | C4 | H10 | 104.2° | 118.6° |
C2 | N1 | C3 | C7 | 9.5° | 0.0° |
N1 | C2 | C5 | C10 | 64.8° | 114.4° |
N1 | C2 | C5 | C11 | 115.5° | 65.6° |
N1 | C2 | C5 | C6 | 179.3° | 179.7° |
N1 | C2 | C6 | C12 | 1.2° | 0.0° |
C2 | N1 | C4 | H9 | 47.6° | 61.5° |
C2 | N1 | C4 | H10 | 75.6° | 61.4° |
N1 | C2 | C6 | H11 | 178.8° | 180.0° |
C3 | C7 | C13 | C12 | 179.4° | 179.9° |
C3 | C7 | C13 | C18 | 179.4° | 179.9° |
C3 | C7 | C12 | C6 | 2.9° | 0.0° |
C3 | C7 | C12 | C17 | 179.3° | 179.9° |
C3 | C7 | C13 | H2 | 0.6° | 0.1° |
C14 | C19 | C16 | H7 | 180.0° | 180.0° |
C19 | C14 | C10 | H3 | 180.0° | 180.0° |
C14 | C19 | C16 | C11 | 0.9° | 0.1° |
C19 | C14 | C10 | F15 | 179.2° | 180.0° |
C19 | C14 | C10 | C5 | 1.1° | 0.6° |
C14 | C19 | C16 | H4 | 179.1° | 180.0° |
C16 | C19 | C14 | C10 | 0.2° | 0.3° |
C19 | C16 | C11 | H4 | 180.0° | 179.9° |
C19 | C16 | C11 | C5 | 1.2° | 0.1° |
C19 | C16 | C11 | H1 | 178.8° | 179.8° |
C16 | C19 | C14 | H3 | 179.8° | 179.7° |
C14 | C10 | F15 | C5 | 179.8° | 179.4° |
C14 | C10 | C5 | C11 | 0.7° | 0.5° |
C14 | C10 | C5 | C2 | 179.6° | 179.4° |
C10 | C14 | C19 | H7 | 179.8° | 179.7° |
C16 | C11 | C5 | C10 | 0.4° | 0.2° |
C16 | C11 | C5 | H1 | 180.0° | 179.9° |
C16 | C11 | C5 | C2 | 179.2° | 179.7° |
C11 | C16 | C19 | H7 | 179.1° | 179.9° |
F15 | C10 | C5 | C11 | 179.5° | 179.9° |
F15 | C10 | C5 | C2 | 0.2° | 0.0° |
F15 | C10 | C14 | H3 | 0.8° | 0.0° |
C10 | C5 | C11 | C2 | 179.7° | 179.9° |
C10 | C5 | C2 | C6 | 115.9° | 65.4° |
C10 | C5 | C11 | H1 | 179.6° | 179.9° |
C5 | C10 | C14 | H3 | 179.0° | 179.4° |
C11 | C5 | C2 | C6 | 63.7° | 114.7° |
C5 | C11 | C16 | H4 | 178.8° | 180.0° |
C5 | C2 | C6 | C12 | 178.1° | 179.7° |
C2 | C5 | C11 | H1 | 0.7° | 0.1° |
C5 | C2 | C6 | H11 | 1.9° | 0.2° |
C2 | C6 | C12 | C7 | 1.5° | 0.0° |
C2 | C6 | C12 | H11 | 180.0° | 180.0° |
C2 | C6 | C12 | C17 | 176.2° | 180.0° |
C7 | C13 | C18 | H2 | 180.0° | 180.0° |
C13 | C7 | C12 | C6 | 177.6° | 180.0° |
C13 | C7 | C12 | C17 | 0.2° | 0.0° |
C7 | C13 | C18 | C20 | 0.5° | 0.0° |
C7 | C13 | C18 | H6 | 179.5° | 180.0° |
C12 | C7 | C13 | C18 | 0.0° | 0.0° |
C7 | C12 | C6 | C17 | 177.7° | 180.0° |
C7 | C12 | C17 | C20 | 0.1° | 0.0° |
C12 | C7 | C13 | H2 | 180.0° | 180.0° |
C7 | C12 | C17 | H5 | 179.9° | 179.9° |
C7 | C12 | C6 | H11 | 178.5° | 180.0° |
C13 | C18 | C20 | H6 | 180.0° | 179.9° |
C13 | C18 | C20 | C17 | 0.8° | 0.1° |
C13 | C18 | C20 | H8 | 179.2° | 180.0° |
C6 | C12 | C17 | C20 | 177.7° | 180.0° |
C6 | C12 | C17 | H5 | 2.2° | 0.1° |
C12 | C17 | C20 | C18 | 0.6° | 0.1° |
C12 | C17 | C20 | H5 | 180.0° | 179.9° |
C12 | C17 | C20 | H8 | 179.4° | 180.0° |
C17 | C12 | C6 | H11 | 3.8° | 0.1° |
C18 | C20 | C17 | H8 | 180.0° | 179.9° |
C20 | C18 | C13 | H2 | 179.5° | 180.0° |
C18 | C20 | C17 | H5 | 179.4° | 180.0° |
C17 | C20 | C18 | H6 | 179.2° | 180.0° |
H1 | C11 | C16 | H4 | 1.2° | 0.2° |
H2 | C13 | C18 | H6 | 0.5° | 0.0° |
H3 | C14 | C19 | H7 | 0.2° | 0.3° |
H4 | C16 | C19 | H7 | 0.9° | 0.0° |
H5 | C17 | C20 | H8 | 0.6° | 0.1° |
H6 | C18 | C20 | H8 | 0.8° | 0.1° |
H9 | C4 | C9 | H13 | 109.4° | 0.1° |
H9 | C4 | C9 | H14 | 12.1° | 122.8° |
H10 | C4 | C9 | H13 | 13.8° | 122.8° |
H10 | C4 | C9 | H14 | 135.3° | 0.1° |