LQF
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C29 | C28 | doub | 1.38Å | 1.41Å | Aromatic |
C29 | C27 | sing | 1.38Å | 1.41Å | Aromatic |
C28 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
C27 | C26 | doub | 1.38Å | 1.41Å | Aromatic |
C25 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
C26 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
C24 | C23 | sing | 1.51Å | 1.54Å | |
C23 | N12 | sing | 1.47Å | 1.49Å | |
N12 | C20 | sing | 1.47Å | 1.49Å | |
N12 | C13 | sing | 1.47Å | 1.50Å | |
C20 | C15 | sing | 1.53Å | 1.55Å | |
C13 | C2 | sing | 1.51Å | 1.52Å | |
C15 | C6 | sing | 1.51Å | 1.53Å | |
C2 | C6 | doub | 1.35Å | 1.35Å | Aromatic |
C2 | C4 | sing | 1.41Å | 1.47Å | Aromatic |
C6 | C5 | sing | 1.42Å | 1.50Å | Aromatic |
N14 | C11 | trip | 1.14Å | 1.15Å | |
C4 | N7 | doub | 1.32Å | 1.29Å | Aromatic |
C4 | N1 | sing | 1.37Å | 1.31Å | Aromatic |
C11 | C5 | sing | 1.43Å | 1.44Å | |
N7 | N8 | sing | 1.29Å | 1.43Å | Aromatic |
C5 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
N1 | C3 | sing | 1.36Å | 1.35Å | Aromatic |
N1 | C10 | sing | 1.37Å | 1.31Å | Aromatic |
C3 | N9 | sing | 1.37Å | 1.34Å | |
N8 | C10 | doub | 1.31Å | 1.27Å | Aromatic |
O17 | C19 | sing | 1.34Å | 1.35Å | Aromatic |
O17 | C16 | sing | 1.34Å | 1.35Å | Aromatic |
N9 | C22 | sing | 1.47Å | 1.47Å | |
C19 | C21 | doub | 1.35Å | 1.34Å | Aromatic |
C22 | C16 | sing | 1.51Å | 1.52Å | |
C16 | C18 | doub | 1.35Å | 1.33Å | Aromatic |
C21 | C18 | sing | 1.41Å | 1.46Å | Aromatic |
C13 | H1 | sing | 1.09Å | 1.10Å | |
C13 | H2 | sing | 1.09Å | 1.10Å | |
C15 | H3 | sing | 1.09Å | 1.10Å | |
C15 | H4 | sing | 1.09Å | 1.10Å | |
C18 | H5 | sing | 1.08Å | 1.08Å | |
C19 | H6 | sing | 1.08Å | 1.08Å | |
C20 | H7 | sing | 1.09Å | 1.10Å | |
C20 | H8 | sing | 1.09Å | 1.10Å | |
C21 | H9 | sing | 1.08Å | 1.08Å | |
C22 | H10 | sing | 1.09Å | 1.10Å | |
C22 | H11 | sing | 1.09Å | 1.10Å | |
C23 | H12 | sing | 1.09Å | 1.10Å | |
C23 | H13 | sing | 1.09Å | 1.10Å | |
C25 | H14 | sing | 1.08Å | 1.08Å | |
C26 | H15 | sing | 1.08Å | 1.08Å | |
C27 | H16 | sing | 1.08Å | 1.08Å | |
C28 | H17 | sing | 1.08Å | 1.08Å | |
C29 | H18 | sing | 1.08Å | 1.08Å | |
N9 | H19 | sing | 0.97Å | 1.00Å | |
C10 | H20 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C28 | C29 | C27 | 120.9° | 120.0° |
C29 | C28 | C25 | 119.4° | 120.0° |
C29 | C28 | H17 | 120.3° | 120.0° |
C28 | C29 | H18 | 119.6° | 120.0° |
C29 | C27 | C26 | 119.4° | 120.0° |
C29 | C27 | H16 | 120.3° | 120.0° |
C27 | C29 | H18 | 119.6° | 120.0° |
C28 | C25 | C24 | 120.4° | 120.0° |
C28 | C25 | H14 | 119.8° | 120.0° |
C25 | C28 | H17 | 120.3° | 120.0° |
C27 | C26 | C24 | 120.1° | 120.0° |
C27 | C26 | H15 | 119.9° | 120.0° |
C26 | C27 | H16 | 120.3° | 120.0° |
C25 | C24 | C26 | 119.8° | 120.0° |
C25 | C24 | C23 | 120.5° | 120.0° |
C24 | C25 | H14 | 119.8° | 120.0° |
C26 | C24 | C23 | 119.7° | 120.0° |
C24 | C26 | H15 | 120.0° | 120.0° |
C24 | C23 | N12 | 111.1° | 109.5° |
C24 | C23 | H12 | 109.0° | 109.5° |
C24 | C23 | H13 | 109.0° | 109.5° |
C23 | N12 | C20 | 113.5° | 110.9° |
C23 | N12 | C13 | 112.1° | 111.0° |
N12 | C23 | H12 | 109.1° | 109.5° |
N12 | C23 | H13 | 109.1° | 109.4° |
C20 | N12 | C13 | 111.1° | 110.1° |
N12 | C20 | C15 | 109.1° | 108.3° |
N12 | C20 | H7 | 109.6° | 109.7° |
N12 | C20 | H8 | 109.6° | 109.7° |
N12 | C13 | C2 | 113.2° | 110.7° |
N12 | C13 | H1 | 108.5° | 109.3° |
N12 | C13 | H2 | 108.5° | 109.2° |
C20 | C15 | C6 | 112.8° | 110.1° |
C20 | C15 | H3 | 108.6° | 109.4° |
C20 | C15 | H4 | 108.6° | 109.3° |
C15 | C20 | H7 | 109.6° | 109.7° |
C15 | C20 | H8 | 109.6° | 109.7° |
C13 | C2 | C6 | 123.2° | 122.1° |
C13 | C2 | C4 | 121.1° | 118.5° |
C2 | C13 | H1 | 108.5° | 109.2° |
C2 | C13 | H2 | 108.5° | 109.2° |
C15 | C6 | C2 | 120.1° | 122.0° |
C15 | C6 | C5 | 121.1° | 118.4° |
C6 | C15 | H3 | 108.7° | 109.4° |
C6 | C15 | H4 | 108.6° | 109.4° |
C6 | C2 | C4 | 115.5° | 119.5° |
C2 | C6 | C5 | 118.8° | 119.6° |
C2 | C4 | N7 | 122.7° | 132.7° |
C2 | C4 | N1 | 121.8° | 120.6° |
C6 | C5 | C11 | 110.9° | 119.9° |
C6 | C5 | C3 | 122.6° | 120.1° |
N14 | C11 | C5 | 177.6° | 179.9° |
N7 | C4 | N1 | 115.4° | 106.7° |
C4 | N7 | N8 | 103.4° | 109.6° |
C4 | N1 | C3 | 126.6° | 120.5° |
C4 | N1 | C10 | 101.6° | 105.9° |
C11 | C5 | C3 | 126.4° | 120.0° |
N7 | N8 | C10 | 103.7° | 110.4° |
C5 | C3 | N1 | 114.3° | 119.8° |
C5 | C3 | N9 | 126.9° | 120.1° |
C3 | N1 | C10 | 131.7° | 133.6° |
N1 | C3 | N9 | 118.7° | 120.1° |
N1 | C10 | N8 | 115.8° | 107.3° |
N1 | C10 | H20 | 122.1° | 126.3° |
C3 | N9 | C22 | 129.8° | 120.0° |
C3 | N9 | H19 | 104.2° | 120.0° |
N8 | C10 | H20 | 122.1° | 126.3° |
C19 | O17 | C16 | 100.7° | 109.5° |
O17 | C19 | C21 | 115.8° | 108.4° |
O17 | C19 | H6 | 122.1° | 125.8° |
O17 | C16 | C22 | 117.7° | 125.8° |
O17 | C16 | C18 | 116.8° | 108.4° |
N9 | C22 | C16 | 112.7° | 109.5° |
N9 | C22 | H10 | 108.7° | 109.5° |
N9 | C22 | H11 | 108.7° | 109.5° |
C22 | N9 | H19 | 104.2° | 120.0° |
C19 | C21 | C18 | 104.0° | 106.9° |
C21 | C19 | H6 | 122.1° | 125.8° |
C19 | C21 | H9 | 128.0° | 126.5° |
C22 | C16 | C18 | 125.3° | 125.8° |
C16 | C22 | H10 | 108.7° | 109.5° |
C16 | C22 | H11 | 108.7° | 109.4° |
C16 | C18 | C21 | 102.7° | 106.8° |
C16 | C18 | H5 | 128.7° | 126.6° |
C21 | C18 | H5 | 128.6° | 126.6° |
C18 | C21 | H9 | 128.0° | 126.6° |
H1 | C13 | H2 | 109.5° | 109.2° |
H3 | C15 | H4 | 109.5° | 109.3° |
H7 | C20 | H8 | 109.5° | 109.7° |
H10 | C22 | H11 | 109.5° | 109.5° |
H12 | C23 | H13 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C28 | C29 | C27 | H18 | 180.0° | 179.8° |
C29 | C28 | C25 | H17 | 180.0° | 179.9° |
C28 | C29 | C27 | C26 | 0.1° | 0.3° |
C29 | C28 | C25 | C24 | 0.9° | 0.0° |
C29 | C28 | C25 | H14 | 179.1° | 179.9° |
C28 | C29 | C27 | H16 | 180.0° | 179.8° |
C27 | C29 | C28 | C25 | 0.5° | 0.2° |
C29 | C27 | C26 | H16 | 180.0° | 179.9° |
C29 | C27 | C26 | C24 | 0.0° | 0.1° |
C29 | C27 | C26 | H15 | 180.0° | 180.0° |
C27 | C29 | C28 | H17 | 179.5° | 179.7° |
C28 | C25 | C24 | H14 | 180.0° | 180.0° |
C28 | C25 | C24 | C26 | 0.8° | 0.2° |
C28 | C25 | C24 | C23 | 178.5° | 180.0° |
C25 | C28 | C29 | H18 | 179.5° | 180.0° |
C27 | C26 | C24 | C25 | 0.4° | 0.1° |
C27 | C26 | C24 | H15 | 180.0° | 179.9° |
C27 | C26 | C24 | C23 | 179.0° | 180.0° |
C26 | C27 | C29 | H18 | 179.9° | 179.9° |
C25 | C24 | C26 | C23 | 179.4° | 179.8° |
C25 | C24 | C23 | N12 | 101.0° | 89.9° |
C25 | C24 | C23 | H12 | 19.3° | 150.0° |
C25 | C24 | C23 | H13 | 138.7° | 30.1° |
C25 | C24 | C26 | H15 | 179.6° | 179.7° |
C24 | C25 | C28 | H17 | 179.1° | 180.0° |
C26 | C24 | C23 | N12 | 78.4° | 90.3° |
C26 | C24 | C23 | H12 | 161.4° | 29.8° |
C26 | C24 | C23 | H13 | 41.9° | 149.8° |
C26 | C24 | C25 | H14 | 179.2° | 179.8° |
C24 | C26 | C27 | H16 | 180.0° | 180.0° |
C24 | C23 | N12 | H12 | 120.2° | 120.1° |
C24 | C23 | N12 | H13 | 120.3° | 120.0° |
C24 | C23 | N12 | C20 | 73.8° | 66.1° |
C24 | C23 | N12 | C13 | 159.2° | 171.1° |
C24 | C23 | H12 | H13 | 119.2° | 120.0° |
C23 | C24 | C25 | H14 | 1.5° | 0.1° |
C23 | C24 | C26 | H15 | 1.0° | 0.1° |
C23 | N12 | C20 | C13 | 127.5° | 123.3° |
C23 | N12 | C20 | C15 | 169.4° | 166.3° |
C23 | N12 | C13 | C2 | 174.3° | 175.5° |
C23 | N12 | C13 | H1 | 53.7° | 64.2° |
C23 | N12 | C13 | H2 | 65.2° | 55.3° |
C23 | N12 | C20 | H7 | 49.4° | 74.0° |
C23 | N12 | C20 | H8 | 70.7° | 46.6° |
N12 | C23 | H12 | H13 | 119.3° | 120.0° |
N12 | C20 | C15 | H7 | 119.9° | 119.7° |
N12 | C20 | C15 | H8 | 119.9° | 119.7° |
C20 | N12 | C13 | C2 | 46.0° | 52.2° |
N12 | C20 | C15 | C6 | 49.3° | 50.1° |
C20 | N12 | C13 | H1 | 74.6° | 172.6° |
C20 | N12 | C13 | H2 | 166.5° | 68.0° |
N12 | C20 | C15 | H3 | 71.2° | 70.1° |
N12 | C20 | C15 | H4 | 169.8° | 170.2° |
N12 | C20 | H7 | H8 | 120.2° | 120.6° |
C20 | N12 | C23 | H12 | 46.5° | 54.0° |
C20 | N12 | C23 | H13 | 166.0° | 173.9° |
C13 | N12 | C20 | C15 | 63.1° | 70.4° |
N12 | C13 | C2 | H1 | 120.5° | 120.3° |
N12 | C13 | C2 | H2 | 120.6° | 120.3° |
N12 | C13 | C2 | C6 | 15.5° | 17.7° |
N12 | C13 | C2 | C4 | 168.5° | 162.5° |
N12 | C13 | H1 | H2 | 118.3° | 119.5° |
C13 | N12 | C20 | H7 | 176.9° | 49.3° |
C13 | N12 | C20 | H8 | 56.8° | 169.9° |
C13 | N12 | C23 | H12 | 80.5° | 68.8° |
C13 | N12 | C23 | H13 | 39.0° | 51.1° |
C20 | C15 | C6 | H3 | 120.5° | 120.2° |
C20 | C15 | C6 | H4 | 120.5° | 120.1° |
C20 | C15 | C6 | C2 | 19.8° | 17.1° |
C20 | C15 | C6 | C5 | 160.9° | 162.9° |
C20 | C15 | H3 | H4 | 118.4° | 119.6° |
C15 | C20 | H7 | H8 | 120.2° | 120.6° |
C13 | C2 | C6 | C15 | 2.8° | 0.8° |
C13 | C2 | C6 | C4 | 176.2° | 179.8° |
C13 | C2 | C6 | C5 | 177.9° | 179.3° |
C13 | C2 | C4 | N7 | 3.0° | 0.5° |
C13 | C2 | C4 | N1 | 173.0° | 179.4° |
C2 | C13 | H1 | H2 | 118.3° | 119.4° |
C15 | C6 | C2 | C5 | 179.3° | 180.0° |
C15 | C6 | C2 | C4 | 179.0° | 179.5° |
C15 | C6 | C5 | C11 | 0.9° | 0.4° |
C15 | C6 | C5 | C3 | 175.0° | 179.7° |
C6 | C15 | H3 | H4 | 118.5° | 119.7° |
C6 | C15 | C20 | H7 | 169.3° | 69.7° |
C6 | C15 | C20 | H8 | 70.6° | 169.8° |
C6 | C2 | C4 | N7 | 179.3° | 179.7° |
C6 | C2 | C4 | N1 | 3.3° | 0.4° |
C2 | C6 | C5 | C11 | 178.4° | 179.7° |
C2 | C6 | C5 | C3 | 5.7° | 0.3° |
C6 | C2 | C13 | H1 | 105.0° | 138.0° |
C6 | C2 | C13 | H2 | 136.0° | 102.6° |
C2 | C6 | C15 | H3 | 100.7° | 103.1° |
C2 | C6 | C15 | H4 | 140.3° | 137.2° |
C4 | C2 | C6 | C5 | 1.7° | 0.5° |
C2 | C4 | N7 | N1 | 176.2° | 179.9° |
C2 | C4 | N7 | N8 | 177.0° | 179.9° |
C2 | C4 | N1 | C3 | 5.0° | 0.1° |
C2 | C4 | N1 | C10 | 177.4° | 179.9° |
C4 | C2 | C13 | H1 | 71.0° | 42.2° |
C4 | C2 | C13 | H2 | 48.0° | 77.2° |
C6 | C5 | C11 | N14 | 14.3° | 168.9° |
C6 | C5 | C11 | C3 | 175.7° | 179.9° |
C6 | C5 | C3 | N1 | 4.4° | 0.1° |
C6 | C5 | C3 | N9 | 178.7° | 179.9° |
C5 | C6 | C15 | H3 | 78.6° | 76.9° |
C5 | C6 | C15 | H4 | 40.4° | 42.8° |
N14 | C11 | C5 | C3 | 161.4° | 11.2° |
N7 | C4 | N1 | C3 | 178.7° | 180.0° |
N7 | C4 | N1 | C10 | 1.1° | 0.0° |
C4 | N7 | N8 | C10 | 0.1° | 0.0° |
N1 | C4 | N7 | N8 | 0.8° | 0.0° |
C4 | N1 | C3 | C5 | 1.0° | 0.2° |
C4 | N1 | C3 | C10 | 176.8° | 180.0° |
C4 | N1 | C3 | N9 | 176.3° | 179.8° |
C4 | N1 | C10 | N8 | 1.0° | 0.0° |
C4 | N1 | C10 | H20 | 179.0° | 180.0° |
C11 | C5 | C3 | N1 | 179.6° | 180.0° |
C11 | C5 | C3 | N9 | 3.4° | 0.0° |
N7 | N8 | C10 | N1 | 0.6° | 0.0° |
N7 | N8 | C10 | H20 | 179.4° | 180.0° |
C5 | C3 | N1 | N9 | 177.2° | 180.0° |
C5 | C3 | N1 | C10 | 177.8° | 179.8° |
C5 | C3 | N9 | C22 | 13.5° | 0.0° |
C5 | C3 | N9 | H19 | 136.1° | 180.0° |
C3 | N1 | C10 | N8 | 178.4° | 180.0° |
N1 | C3 | N9 | C22 | 169.6° | 180.0° |
N1 | C3 | N9 | H19 | 47.0° | 0.0° |
C3 | N1 | C10 | H20 | 1.6° | 0.0° |
C10 | N1 | C3 | N9 | 0.5° | 0.2° |
N1 | C10 | N8 | H20 | 180.0° | 180.0° |
C3 | N9 | C22 | H19 | 122.7° | 180.0° |
C3 | N9 | C22 | C16 | 88.0° | 180.0° |
C3 | N9 | C22 | H10 | 151.5° | 60.0° |
C3 | N9 | C22 | H11 | 32.5° | 60.0° |
O17 | C19 | C21 | H6 | 180.0° | 179.8° |
C19 | O17 | C16 | C22 | 179.3° | 179.9° |
C19 | O17 | C16 | C18 | 2.7° | 0.4° |
O17 | C19 | C21 | C18 | 0.7° | 0.2° |
O17 | C19 | C21 | H9 | 179.3° | 180.0° |
O17 | C16 | C22 | N9 | 112.6° | 89.7° |
C16 | O17 | C19 | C21 | 1.9° | 0.4° |
O17 | C16 | C22 | C18 | 176.3° | 179.7° |
O17 | C16 | C18 | C21 | 2.4° | 0.2° |
O17 | C16 | C18 | H5 | 177.6° | 179.7° |
C16 | O17 | C19 | H6 | 178.0° | 179.9° |
O17 | C16 | C22 | H10 | 127.0° | 30.3° |
O17 | C16 | C22 | H11 | 7.9° | 150.3° |
N9 | C22 | C16 | H10 | 120.5° | 120.0° |
N9 | C22 | C16 | H11 | 120.5° | 120.0° |
N9 | C22 | C16 | C18 | 71.1° | 90.0° |
N9 | C22 | H10 | H11 | 118.6° | 120.0° |
C19 | C21 | C18 | C16 | 1.0° | 0.0° |
C19 | C21 | C18 | H9 | 180.0° | 179.8° |
C19 | C21 | C18 | H5 | 179.1° | 179.9° |
C22 | C16 | C18 | C21 | 178.7° | 180.0° |
C22 | C16 | C18 | H5 | 1.3° | 0.0° |
C16 | C22 | H10 | H11 | 118.5° | 120.0° |
C16 | C22 | N9 | H19 | 34.7° | 0.0° |
C16 | C18 | C21 | H5 | 180.0° | 179.9° |
C16 | C18 | C21 | H9 | 179.0° | 179.8° |
C18 | C16 | C22 | H10 | 49.3° | 150.0° |
C18 | C16 | C22 | H11 | 168.4° | 30.0° |
C18 | C21 | C19 | H6 | 179.3° | 180.0° |
H3 | C15 | C20 | H7 | 48.7° | 170.1° |
H3 | C15 | C20 | H8 | 168.9° | 49.6° |
H4 | C15 | C20 | H7 | 70.2° | 50.5° |
H4 | C15 | C20 | H8 | 49.9° | 70.1° |
H5 | C18 | C21 | H9 | 0.9° | 0.3° |
H6 | C19 | C21 | H9 | 0.7° | 0.2° |
H10 | C22 | N9 | H19 | 85.8° | 120.0° |
H11 | C22 | N9 | H19 | 155.1° | 120.0° |
H14 | C25 | C28 | H17 | 0.9° | 0.0° |
H15 | C26 | C27 | H16 | 0.1° | 0.1° |
H16 | C27 | C29 | H18 | 0.0° | 0.0° |
H17 | C28 | C29 | H18 | 0.5° | 0.1° |