L1S
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
C16 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
C18 | C19 | doub | 1.40Å | 1.38Å | Aromatic |
O3 | C15 | doub | 1.22Å | 1.25Å | |
C14 | C15 | sing | 1.47Å | 1.50Å | |
C14 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
C15 | N4 | sing | 1.35Å | 1.34Å | |
C19 | C13 | sing | 1.41Å | 1.39Å | Aromatic |
C19 | N5 | sing | 1.36Å | 1.38Å | Aromatic |
C13 | N3 | sing | 1.37Å | 1.39Å | Aromatic |
N5 | C12 | doub | 1.31Å | 1.36Å | Aromatic |
N3 | C12 | sing | 1.37Å | 1.32Å | Aromatic |
C12 | C11 | sing | 1.48Å | 1.46Å | |
C11 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
C11 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
C3 | N | doub | 1.32Å | 1.34Å | Aromatic |
C3 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
O1 | C1 | doub | 1.22Å | 1.20Å | |
N | C4 | sing | 1.33Å | 1.34Å | Aromatic |
C21 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
C5 | C6 | sing | 1.53Å | 1.52Å | |
C5 | N1 | sing | 1.47Å | 1.47Å | |
C9 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
C6 | N2 | sing | 1.47Å | 1.46Å | |
C8 | C7 | sing | 1.48Å | 1.49Å | |
C1 | C2 | sing | 1.47Å | 1.49Å | |
C1 | O | sing | 1.35Å | 1.33Å | |
C2 | C24 | doub | 1.40Å | 1.39Å | Aromatic |
C4 | N1 | sing | 1.38Å | 1.35Å | |
C4 | N6 | doub | 1.33Å | 1.34Å | Aromatic |
N1 | C23 | sing | 1.47Å | 1.47Å | |
C7 | N2 | sing | 1.35Å | 1.33Å | |
C7 | O2 | doub | 1.22Å | 1.21Å | |
N2 | C22 | sing | 1.47Å | 1.47Å | |
O | C | sing | 1.45Å | 1.45Å | |
C24 | N6 | sing | 1.32Å | 1.34Å | Aromatic |
C23 | C22 | sing | 1.53Å | 1.50Å | |
C5 | H1 | sing | 1.09Å | 1.10Å | |
C5 | H2 | sing | 1.09Å | 1.10Å | |
C6 | H3 | sing | 1.09Å | 1.10Å | |
C6 | H4 | sing | 1.09Å | 1.10Å | |
C9 | H5 | sing | 1.08Å | 1.08Å | |
C10 | H6 | sing | 1.08Å | 1.08Å | |
N3 | H7 | sing | 0.97Å | 1.00Å | |
N4 | H8 | sing | 0.97Å | 1.00Å | |
N4 | H9 | sing | 0.97Å | 1.00Å | |
C16 | H10 | sing | 1.08Å | 1.08Å | |
C17 | H11 | sing | 1.08Å | 1.08Å | |
C18 | H12 | sing | 1.08Å | 1.08Å | |
C20 | H14 | sing | 1.08Å | 1.08Å | |
C21 | H15 | sing | 1.08Å | 1.08Å | |
C22 | H16 | sing | 1.09Å | 1.10Å | |
C22 | H17 | sing | 1.09Å | 1.10Å | |
C23 | H18 | sing | 1.09Å | 1.10Å | |
C23 | H19 | sing | 1.09Å | 1.10Å | |
C3 | H20 | sing | 1.08Å | 1.08Å | |
C24 | H21 | sing | 1.08Å | 1.08Å | |
C | H22 | sing | 1.09Å | 1.10Å | |
C | H23 | sing | 1.09Å | 1.10Å | |
C | H24 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C16 | C17 | C18 | 120.9° | 120.7° |
C17 | C16 | C14 | 121.1° | 120.3° |
C17 | C16 | H10 | 119.4° | 119.8° |
C16 | C17 | H11 | 119.6° | 119.6° |
C17 | C18 | C19 | 117.5° | 120.1° |
C18 | C17 | H11 | 119.5° | 119.7° |
C17 | C18 | H12 | 121.3° | 119.9° |
C16 | C14 | C15 | 120.1° | 120.2° |
C16 | C14 | C13 | 118.8° | 119.5° |
C14 | C16 | H10 | 119.5° | 119.9° |
C18 | C19 | C13 | 123.3° | 119.6° |
C18 | C19 | N5 | 131.3° | 133.3° |
C19 | C18 | H12 | 121.3° | 120.0° |
O3 | C15 | C14 | 119.4° | 120.0° |
O3 | C15 | N4 | 122.1° | 119.9° |
C15 | C14 | C13 | 121.0° | 120.2° |
C14 | C15 | N4 | 118.5° | 120.0° |
C14 | C13 | C19 | 118.3° | 119.7° |
C14 | C13 | N3 | 131.4° | 133.9° |
C15 | N4 | H8 | 120.0° | 120.1° |
C15 | N4 | H9 | 120.0° | 120.0° |
C13 | C19 | N5 | 105.2° | 107.1° |
C19 | C13 | N3 | 110.2° | 106.4° |
C19 | N5 | C12 | 107.1° | 109.5° |
C13 | N3 | C12 | 104.5° | 107.3° |
C13 | N3 | H7 | 127.7° | 126.4° |
N5 | C12 | N3 | 113.0° | 109.7° |
N5 | C12 | C11 | 123.3° | 125.2° |
N3 | C12 | C11 | 123.7° | 125.1° |
C12 | N3 | H7 | 127.7° | 126.4° |
C12 | C11 | C20 | 119.4° | 120.0° |
C12 | C11 | C10 | 121.5° | 120.0° |
C20 | C11 | C10 | 119.0° | 120.0° |
C11 | C20 | C21 | 120.7° | 120.0° |
C11 | C20 | H14 | 119.6° | 120.0° |
C11 | C10 | C9 | 120.4° | 120.0° |
C11 | C10 | H6 | 119.8° | 120.0° |
C20 | C21 | C8 | 120.6° | 120.0° |
C21 | C20 | H14 | 119.7° | 120.0° |
C20 | C21 | H15 | 119.7° | 120.0° |
C10 | C9 | C8 | 120.3° | 120.0° |
C10 | C9 | H5 | 119.9° | 120.0° |
C9 | C10 | H6 | 119.8° | 120.0° |
N | C3 | C2 | 123.3° | 119.0° |
C3 | N | C4 | 115.7° | 120.9° |
N | C3 | H20 | 118.3° | 120.5° |
C3 | C2 | C1 | 122.2° | 120.9° |
C3 | C2 | C24 | 115.4° | 118.3° |
C2 | C3 | H20 | 118.3° | 120.5° |
O1 | C1 | C2 | 123.8° | 120.0° |
O1 | C1 | O | 123.7° | 120.1° |
N | C4 | N1 | 116.9° | 119.0° |
N | C4 | N6 | 126.4° | 122.0° |
C21 | C8 | C9 | 119.0° | 120.0° |
C21 | C8 | C7 | 116.6° | 120.0° |
C8 | C21 | H15 | 119.7° | 120.1° |
C6 | C5 | N1 | 110.9° | 109.3° |
C5 | C6 | N2 | 110.1° | 108.5° |
C6 | C5 | H1 | 109.1° | 109.6° |
C6 | C5 | H2 | 109.1° | 109.5° |
C5 | C6 | H3 | 109.3° | 109.7° |
C5 | C6 | H4 | 109.3° | 109.6° |
C5 | N1 | C4 | 123.3° | 111.0° |
C5 | N1 | C23 | 114.6° | 111.3° |
N1 | C5 | H1 | 109.2° | 109.5° |
N1 | C5 | H2 | 109.1° | 109.4° |
C9 | C8 | C7 | 124.4° | 120.0° |
C8 | C9 | H5 | 119.8° | 120.0° |
C6 | N2 | C7 | 126.2° | 120.9° |
C6 | N2 | C22 | 112.0° | 118.2° |
N2 | C6 | H3 | 109.3° | 109.7° |
N2 | C6 | H4 | 109.3° | 109.6° |
C8 | C7 | N2 | 118.9° | 120.0° |
C8 | C7 | O2 | 119.2° | 120.0° |
C2 | C1 | O | 112.6° | 120.0° |
C1 | C2 | C24 | 122.4° | 120.9° |
C1 | O | C | 116.6° | 117.0° |
C2 | C24 | N6 | 123.5° | 119.0° |
C2 | C24 | H21 | 118.2° | 120.5° |
N1 | C4 | N6 | 116.6° | 119.0° |
C4 | N1 | C23 | 121.8° | 111.0° |
C4 | N6 | C24 | 115.7° | 120.9° |
N1 | C23 | C22 | 110.6° | 109.3° |
N1 | C23 | H18 | 109.2° | 109.5° |
N1 | C23 | H19 | 109.2° | 109.5° |
N2 | C7 | O2 | 121.9° | 120.0° |
C7 | N2 | C22 | 121.5° | 120.9° |
N2 | C22 | C23 | 109.8° | 108.5° |
N2 | C22 | H16 | 109.4° | 109.6° |
N2 | C22 | H17 | 109.4° | 109.6° |
O | C | H22 | 109.5° | 109.5° |
O | C | H23 | 109.5° | 109.4° |
O | C | H24 | 109.5° | 109.5° |
N6 | C24 | H21 | 118.3° | 120.5° |
C23 | C22 | H16 | 109.4° | 109.7° |
C23 | C22 | H17 | 109.4° | 109.8° |
C22 | C23 | H18 | 109.2° | 109.5° |
C22 | C23 | H19 | 109.2° | 109.5° |
H1 | C5 | H2 | 109.5° | 109.5° |
H3 | C6 | H4 | 109.5° | 109.8° |
H8 | N4 | H9 | 120.0° | 120.0° |
H16 | C22 | H17 | 109.5° | 109.6° |
H18 | C23 | H19 | 109.5° | 109.6° |
H22 | C | H23 | 109.5° | 109.5° |
H22 | C | H24 | 109.4° | 109.5° |
H23 | C | H24 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C16 | C17 | C18 | H11 | 180.0° | 180.0° |
C17 | C16 | C14 | H10 | 180.0° | 179.9° |
C16 | C17 | C18 | C19 | 0.5° | 0.0° |
C17 | C16 | C14 | C15 | 174.3° | 180.0° |
C17 | C16 | C14 | C13 | 1.9° | 0.0° |
C16 | C17 | C18 | H12 | 179.4° | 179.9° |
C18 | C17 | C16 | C14 | 0.5° | 0.0° |
C17 | C18 | C19 | H12 | 180.0° | 179.9° |
C17 | C18 | C19 | C13 | 0.2° | 0.0° |
C17 | C18 | C19 | N5 | 175.0° | 179.7° |
C18 | C17 | C16 | H10 | 179.5° | 179.9° |
C16 | C14 | C15 | O3 | 2.1° | 180.0° |
C16 | C14 | C15 | C13 | 176.1° | 179.9° |
C16 | C14 | C15 | N4 | 176.4° | 0.0° |
C16 | C14 | C13 | C19 | 2.2° | 0.0° |
C16 | C14 | C13 | N3 | 174.4° | 179.9° |
C14 | C16 | C17 | H11 | 179.4° | 180.0° |
C18 | C19 | C13 | C14 | 1.1° | 0.0° |
C18 | C19 | C13 | N5 | 176.3° | 179.8° |
C18 | C19 | C13 | N3 | 176.1° | 180.0° |
C18 | C19 | N5 | C12 | 175.4° | 179.9° |
C19 | C18 | C17 | H11 | 179.5° | 180.0° |
O3 | C15 | C14 | N4 | 178.5° | 179.9° |
O3 | C15 | C14 | C13 | 174.0° | 0.1° |
O3 | C15 | N4 | H8 | 0.0° | 0.0° |
O3 | C15 | N4 | H9 | 180.0° | 180.0° |
C15 | C14 | C13 | C19 | 174.0° | 180.0° |
C15 | C14 | C13 | N3 | 9.5° | 0.1° |
C14 | C15 | N4 | H8 | 178.5° | 180.0° |
C14 | C15 | N4 | H9 | 1.6° | 0.1° |
C15 | C14 | C16 | H10 | 5.7° | 0.0° |
C13 | C14 | C15 | N4 | 7.5° | 180.0° |
C14 | C13 | C19 | N3 | 177.2° | 179.9° |
C14 | C13 | C19 | N5 | 177.5° | 179.8° |
C14 | C13 | N3 | C12 | 176.6° | 180.0° |
C14 | C13 | N3 | H7 | 3.3° | 0.1° |
C13 | C14 | C16 | H10 | 178.1° | 179.9° |
C15 | N4 | H8 | H9 | 180.0° | 180.0° |
C13 | C19 | N5 | C12 | 0.5° | 0.3° |
C19 | C13 | N3 | C12 | 0.1° | 0.1° |
C19 | C13 | N3 | H7 | 179.9° | 179.9° |
C13 | C19 | C18 | H12 | 179.7° | 179.9° |
N5 | C19 | C13 | N3 | 0.2° | 0.2° |
C19 | N5 | C12 | N3 | 0.6° | 0.4° |
C19 | N5 | C12 | C11 | 179.1° | 179.9° |
N5 | C19 | C18 | H12 | 5.0° | 0.4° |
C13 | N3 | C12 | N5 | 0.4° | 0.3° |
C13 | N3 | C12 | H7 | 180.0° | 179.9° |
C13 | N3 | C12 | C11 | 179.2° | 180.0° |
N5 | C12 | N3 | C11 | 179.7° | 179.7° |
N5 | C12 | C11 | C20 | 155.3° | 0.3° |
N5 | C12 | C11 | C10 | 27.8° | 179.9° |
N5 | C12 | N3 | H7 | 179.6° | 179.8° |
N3 | C12 | C11 | C20 | 25.1° | 179.9° |
N3 | C12 | C11 | C10 | 151.8° | 0.3° |
C12 | C11 | C20 | C10 | 177.0° | 179.8° |
C12 | C11 | C20 | C21 | 176.7° | 180.0° |
C12 | C11 | C10 | C9 | 176.6° | 179.7° |
C12 | C11 | C10 | H6 | 3.3° | 0.2° |
C11 | C12 | N3 | H7 | 0.7° | 0.1° |
C12 | C11 | C20 | H14 | 3.3° | 0.2° |
C11 | C20 | C21 | H14 | 180.0° | 179.8° |
C20 | C11 | C10 | C9 | 0.3° | 0.1° |
C11 | C20 | C21 | C8 | 0.3° | 0.5° |
C20 | C11 | C10 | H6 | 179.8° | 180.0° |
C11 | C20 | C21 | H15 | 179.7° | 180.0° |
C10 | C11 | C20 | C21 | 0.3° | 0.2° |
C11 | C10 | C9 | H6 | 180.0° | 179.9° |
C11 | C10 | C9 | C8 | 0.3° | 0.1° |
C11 | C10 | C9 | H5 | 179.7° | 180.0° |
C10 | C11 | C20 | H14 | 179.8° | 180.0° |
C20 | C21 | C8 | H15 | 180.0° | 179.5° |
C20 | C21 | C8 | C9 | 0.9° | 0.5° |
C20 | C21 | C8 | C7 | 178.3° | 179.7° |
C10 | C9 | C8 | C21 | 0.9° | 0.2° |
C10 | C9 | C8 | H5 | 180.0° | 180.0° |
C10 | C9 | C8 | C7 | 178.2° | 180.0° |
N | C3 | C2 | H20 | 180.0° | 180.0° |
N | C3 | C2 | C1 | 179.6° | 180.0° |
N | C3 | C2 | C24 | 0.8° | 0.2° |
C3 | N | C4 | N1 | 179.8° | 180.0° |
C3 | N | C4 | N6 | 1.1° | 0.2° |
C3 | C2 | C1 | O1 | 5.2° | 0.0° |
C2 | C3 | N | C4 | 0.5° | 0.0° |
C3 | C2 | C1 | C24 | 178.7° | 179.8° |
C3 | C2 | C1 | O | 174.4° | 180.0° |
C3 | C2 | C24 | N6 | 1.8° | 0.2° |
C3 | C2 | C24 | H21 | 178.2° | 179.7° |
O1 | C1 | C2 | O | 179.6° | 179.9° |
O1 | C1 | C2 | C24 | 176.1° | 179.7° |
O1 | C1 | O | C | 91.5° | 0.1° |
N | C4 | N1 | C5 | 3.6° | 0.2° |
N | C4 | N1 | N6 | 178.8° | 179.8° |
N | C4 | N1 | C23 | 178.2° | 124.6° |
N | C4 | N6 | C24 | 0.2° | 0.2° |
C4 | N | C3 | H20 | 179.5° | 180.0° |
C21 | C8 | C9 | C7 | 179.1° | 179.8° |
C21 | C8 | C7 | N2 | 133.3° | 39.4° |
C21 | C8 | C7 | O2 | 49.7° | 140.7° |
C21 | C8 | C9 | H5 | 179.1° | 179.7° |
C8 | C21 | C20 | H14 | 179.7° | 179.7° |
C6 | C5 | N1 | H1 | 120.2° | 120.0° |
C6 | C5 | N1 | H2 | 120.2° | 120.0° |
C5 | C6 | N2 | H3 | 120.1° | 119.8° |
C5 | C6 | N2 | H4 | 120.1° | 119.6° |
C6 | C5 | N1 | C4 | 133.8° | 172.7° |
C6 | C5 | N1 | C23 | 51.3° | 63.1° |
C5 | C6 | N2 | C7 | 116.5° | 128.8° |
C5 | C6 | N2 | C22 | 58.3° | 51.3° |
C6 | C5 | H1 | H2 | 119.3° | 120.2° |
C5 | C6 | H3 | H4 | 119.7° | 120.4° |
N1 | C5 | C6 | N2 | 52.5° | 53.9° |
C5 | N1 | C4 | C23 | 174.5° | 124.3° |
C5 | N1 | C4 | N6 | 177.6° | 180.0° |
C5 | N1 | C23 | C22 | 52.8° | 63.1° |
N1 | C5 | H1 | H2 | 119.4° | 120.0° |
N1 | C5 | C6 | H3 | 67.6° | 65.9° |
N1 | C5 | C6 | H4 | 172.6° | 173.5° |
C5 | N1 | C23 | H18 | 67.4° | 56.8° |
C5 | N1 | C23 | H19 | 172.9° | 176.9° |
C9 | C8 | C7 | N2 | 47.6° | 140.8° |
C9 | C8 | C7 | O2 | 129.4° | 39.1° |
C8 | C9 | C10 | H6 | 179.6° | 180.0° |
C9 | C8 | C21 | H15 | 179.1° | 180.0° |
C6 | N2 | C7 | C8 | 16.8° | 5.7° |
C6 | N2 | C7 | C22 | 174.4° | 180.0° |
C6 | N2 | C7 | O2 | 166.2° | 174.2° |
C6 | N2 | C22 | C23 | 59.8° | 51.2° |
N2 | C6 | C5 | H1 | 67.7° | 66.1° |
N2 | C6 | C5 | H2 | 172.7° | 173.8° |
N2 | C6 | H3 | H4 | 119.7° | 120.5° |
C6 | N2 | C22 | H16 | 60.3° | 68.5° |
C6 | N2 | C22 | H17 | 179.8° | 171.1° |
C8 | C7 | N2 | O2 | 177.0° | 179.9° |
C8 | C7 | N2 | C22 | 168.8° | 174.2° |
C7 | C8 | C9 | H5 | 1.8° | 0.0° |
C7 | C8 | C21 | H15 | 1.7° | 0.2° |
C2 | C1 | O | C | 89.0° | 180.0° |
C1 | C2 | C24 | N6 | 179.5° | 180.0° |
C1 | C2 | C3 | H20 | 0.4° | 0.0° |
C1 | C2 | C24 | H21 | 0.6° | 0.1° |
O | C1 | C2 | C24 | 4.3° | 0.2° |
C1 | O | C | H22 | 180.0° | 60.0° |
C1 | O | C | H23 | 60.0° | 60.0° |
C1 | O | C | H24 | 60.0° | 180.0° |
C2 | C24 | N6 | C4 | 1.3° | 0.0° |
C2 | C24 | N6 | H21 | 180.0° | 179.9° |
C24 | C2 | C3 | H20 | 179.2° | 179.8° |
N1 | C4 | N6 | C24 | 178.9° | 180.0° |
C4 | N1 | C23 | C22 | 132.3° | 172.7° |
C4 | N1 | C5 | H1 | 106.0° | 67.3° |
C4 | N1 | C5 | H2 | 13.6° | 52.7° |
C4 | N1 | C23 | H18 | 107.6° | 67.3° |
C4 | N1 | C23 | H19 | 12.1° | 52.8° |
N6 | C4 | N1 | C23 | 3.0° | 55.6° |
C4 | N6 | C24 | H21 | 178.7° | 180.0° |
N1 | C23 | C22 | N2 | 55.1° | 53.8° |
N1 | C23 | C22 | H18 | 120.2° | 119.9° |
N1 | C23 | C22 | H19 | 120.2° | 119.9° |
C23 | N1 | C5 | H1 | 68.9° | 56.9° |
C23 | N1 | C5 | H2 | 171.5° | 176.9° |
N1 | C23 | C22 | H16 | 64.9° | 65.9° |
N1 | C23 | C22 | H17 | 175.2° | 173.6° |
N1 | C23 | H18 | H19 | 119.5° | 120.1° |
C7 | N2 | C22 | C23 | 115.3° | 128.8° |
C7 | N2 | C6 | H3 | 123.4° | 111.4° |
C7 | N2 | C6 | H4 | 3.6° | 9.2° |
C7 | N2 | C22 | H16 | 124.6° | 111.5° |
C7 | N2 | C22 | H17 | 4.7° | 8.9° |
O2 | C7 | N2 | C22 | 8.2° | 5.9° |
N2 | C22 | C23 | H16 | 120.1° | 119.7° |
N2 | C22 | C23 | H17 | 120.1° | 119.8° |
C22 | N2 | C6 | H3 | 61.8° | 68.5° |
C22 | N2 | C6 | H4 | 178.4° | 170.9° |
N2 | C22 | H16 | H17 | 119.9° | 120.4° |
N2 | C22 | C23 | H18 | 65.0° | 66.1° |
N2 | C22 | C23 | H19 | 175.3° | 173.8° |
O | C | H22 | H23 | 120.0° | 120.0° |
O | C | H22 | H24 | 120.0° | 120.0° |
O | C | H23 | H24 | 120.0° | 119.9° |
C23 | C22 | H16 | H17 | 119.8° | 120.6° |
C22 | C23 | H18 | H19 | 119.5° | 120.1° |
H1 | C5 | C6 | H3 | 172.2° | 174.2° |
H1 | C5 | C6 | H4 | 52.4° | 53.6° |
H2 | C5 | C6 | H3 | 52.6° | 54.0° |
H2 | C5 | C6 | H4 | 67.2° | 66.6° |
H5 | C9 | C10 | H6 | 0.4° | 0.0° |
H10 | C16 | C17 | H11 | 0.5° | 0.0° |
H11 | C17 | C18 | H12 | 0.6° | 0.0° |
H14 | C20 | C21 | H15 | 0.3° | 0.2° |
H16 | C22 | C23 | H18 | 174.9° | 174.2° |
H16 | C22 | C23 | H19 | 55.3° | 54.1° |
H17 | C22 | C23 | H18 | 55.0° | 53.7° |
H17 | C22 | C23 | H19 | 64.6° | 66.4° |
H22 | C | H23 | H24 | 120.0° | 120.0° |