0LR
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C9 | N11 | sing | 1.47Å | 1.49Å | |
C9 | C10 | sing | 1.53Å | 1.55Å | |
C12 | N11 | sing | 1.47Å | 1.48Å | |
C12 | C8 | sing | 1.53Å | 1.55Å | |
C23 | C24 | doub | 1.36Å | 1.41Å | Aromatic |
C23 | C22 | sing | 1.39Å | 1.41Å | Aromatic |
C24 | C19 | sing | 1.41Å | 1.41Å | Aromatic |
C22 | C21 | doub | 1.36Å | 1.39Å | Aromatic |
C19 | C18 | doub | 1.41Å | 1.41Å | Aromatic |
C19 | C20 | sing | 1.42Å | 1.42Å | Aromatic |
C10 | C7 | sing | 1.53Å | 1.57Å | |
O13 | C8 | sing | 1.43Å | 1.43Å | |
O13 | C14 | sing | 1.43Å | 1.43Å | |
C7 | C8 | sing | 1.53Å | 1.56Å | |
C7 | C3 | sing | 1.51Å | 1.54Å | |
C21 | C20 | sing | 1.40Å | 1.41Å | Aromatic |
C18 | C15 | sing | 1.36Å | 1.41Å | Aromatic |
C20 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
C4 | C3 | doub | 1.38Å | 1.42Å | Aromatic |
C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
C15 | C14 | sing | 1.51Å | 1.53Å | |
C15 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
C17 | C16 | sing | 1.36Å | 1.40Å | Aromatic |
C3 | C2 | sing | 1.38Å | 1.42Å | Aromatic |
C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
C2 | C1 | doub | 1.38Å | 1.41Å | Aromatic |
C6 | C1 | sing | 1.38Å | 1.41Å | Aromatic |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C4 | H3 | sing | 1.08Å | 1.08Å | |
C5 | H4 | sing | 1.08Å | 1.08Å | |
C6 | H5 | sing | 1.08Å | 1.08Å | |
C7 | H6 | sing | 1.09Å | 1.10Å | |
C8 | H7 | sing | 1.09Å | 1.10Å | |
C9 | H8 | sing | 1.09Å | 1.10Å | |
C9 | H9 | sing | 1.09Å | 1.10Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
C10 | H11 | sing | 1.09Å | 1.10Å | |
N11 | H12 | sing | 1.01Å | 1.00Å | |
C12 | H14 | sing | 1.09Å | 1.10Å | |
C12 | H15 | sing | 1.09Å | 1.10Å | |
C14 | H16 | sing | 1.09Å | 1.10Å | |
C14 | H17 | sing | 1.09Å | 1.10Å | |
C16 | H18 | sing | 1.08Å | 1.08Å | |
C17 | H19 | sing | 1.08Å | 1.08Å | |
C18 | H20 | sing | 1.08Å | 1.08Å | |
C21 | H21 | sing | 1.08Å | 1.08Å | |
C22 | H22 | sing | 1.08Å | 1.08Å | |
C23 | H23 | sing | 1.08Å | 1.08Å | |
C24 | H24 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N11 | C9 | C10 | 108.3° | 109.5° |
C9 | N11 | C12 | 116.6° | 111.2° |
N11 | C9 | H8 | 109.8° | 109.4° |
N11 | C9 | H9 | 109.8° | 109.4° |
C9 | N11 | H12 | 107.7° | 111.0° |
C9 | C10 | C7 | 112.1° | 109.3° |
C10 | C9 | H8 | 109.8° | 109.4° |
C10 | C9 | H9 | 109.7° | 109.5° |
C9 | C10 | H10 | 108.8° | 109.5° |
C9 | C10 | H11 | 108.8° | 109.5° |
N11 | C12 | C8 | 106.7° | 109.6° |
C12 | N11 | H12 | 107.7° | 111.0° |
N11 | C12 | H14 | 110.2° | 109.5° |
N11 | C12 | H15 | 110.1° | 109.4° |
C12 | C8 | O13 | 111.6° | 109.6° |
C12 | C8 | C7 | 108.8° | 109.3° |
C12 | C8 | H7 | 109.1° | 109.5° |
C8 | C12 | H14 | 110.2° | 109.5° |
C8 | C12 | H15 | 110.1° | 109.4° |
C24 | C23 | C22 | 121.4° | 121.0° |
C23 | C24 | C19 | 119.3° | 119.7° |
C24 | C23 | H23 | 119.3° | 119.5° |
C23 | C24 | H24 | 120.4° | 120.2° |
C23 | C22 | C21 | 119.7° | 121.0° |
C23 | C22 | H22 | 120.2° | 119.5° |
C22 | C23 | H23 | 119.3° | 119.5° |
C24 | C19 | C18 | 120.7° | 121.3° |
C24 | C19 | C20 | 119.1° | 119.3° |
C19 | C24 | H24 | 120.3° | 120.2° |
C22 | C21 | C20 | 119.6° | 119.7° |
C22 | C21 | H21 | 120.2° | 120.2° |
C21 | C22 | H22 | 120.2° | 119.5° |
C18 | C19 | C20 | 120.2° | 119.3° |
C19 | C18 | C15 | 119.2° | 119.7° |
C19 | C18 | H20 | 120.4° | 120.1° |
C19 | C20 | C21 | 120.9° | 119.3° |
C19 | C20 | C17 | 120.0° | 119.3° |
C10 | C7 | C8 | 113.5° | 109.2° |
C10 | C7 | C3 | 110.1° | 109.5° |
C10 | C7 | H6 | 105.8° | 109.6° |
C7 | C10 | H10 | 108.8° | 109.5° |
C7 | C10 | H11 | 108.8° | 109.5° |
C8 | O13 | C14 | 115.1° | 114.0° |
O13 | C8 | C7 | 107.6° | 109.5° |
O13 | C8 | H7 | 110.7° | 109.5° |
O13 | C14 | C15 | 103.8° | 109.5° |
O13 | C14 | H16 | 110.9° | 109.5° |
O13 | C14 | H17 | 110.9° | 109.5° |
C8 | C7 | C3 | 114.6° | 109.5° |
C8 | C7 | H6 | 105.9° | 109.5° |
C7 | C8 | H7 | 108.9° | 109.5° |
C7 | C3 | C4 | 119.0° | 120.0° |
C7 | C3 | C2 | 121.5° | 120.0° |
C3 | C7 | H6 | 106.1° | 109.5° |
C21 | C20 | C17 | 119.1° | 121.4° |
C20 | C21 | H21 | 120.2° | 120.1° |
C18 | C15 | C14 | 121.2° | 119.5° |
C18 | C15 | C16 | 120.0° | 121.0° |
C15 | C18 | H20 | 120.4° | 120.2° |
C20 | C17 | C16 | 119.5° | 119.7° |
C20 | C17 | H19 | 120.2° | 120.1° |
C3 | C4 | C5 | 120.4° | 120.0° |
C4 | C3 | C2 | 119.2° | 120.0° |
C3 | C4 | H3 | 119.8° | 120.0° |
C4 | C5 | C6 | 119.8° | 120.0° |
C5 | C4 | H3 | 119.8° | 120.0° |
C4 | C5 | H4 | 120.1° | 120.0° |
C14 | C15 | C16 | 118.8° | 119.5° |
C15 | C14 | H16 | 110.9° | 109.5° |
C15 | C14 | H17 | 110.9° | 109.4° |
C15 | C16 | C17 | 121.1° | 121.0° |
C15 | C16 | H18 | 119.5° | 119.5° |
C17 | C16 | H18 | 119.5° | 119.5° |
C16 | C17 | H19 | 120.3° | 120.2° |
C3 | C2 | C1 | 120.4° | 120.0° |
C3 | C2 | H2 | 119.8° | 120.0° |
C5 | C6 | C1 | 120.6° | 120.0° |
C6 | C5 | H4 | 120.1° | 120.0° |
C5 | C6 | H5 | 119.7° | 120.0° |
C2 | C1 | C6 | 119.6° | 120.0° |
C2 | C1 | H1 | 120.2° | 120.0° |
C1 | C2 | H2 | 119.8° | 120.0° |
C6 | C1 | H1 | 120.2° | 120.0° |
C1 | C6 | H5 | 119.7° | 120.0° |
H8 | C9 | H9 | 109.5° | 109.5° |
H10 | C10 | H11 | 109.5° | 109.5° |
H14 | C12 | H15 | 109.5° | 109.5° |
H16 | C14 | H17 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N11 | C9 | C10 | H8 | 119.8° | 120.0° |
N11 | C9 | C10 | H9 | 119.9° | 120.0° |
C9 | N11 | C12 | H12 | 121.0° | 124.1° |
C9 | N11 | C12 | C8 | 66.0° | 61.7° |
N11 | C9 | C10 | C7 | 47.6° | 59.2° |
N11 | C9 | H8 | H9 | 120.6° | 120.0° |
N11 | C9 | C10 | H10 | 72.8° | 179.1° |
N11 | C9 | C10 | H11 | 167.9° | 60.8° |
C9 | N11 | C12 | H14 | 53.6° | 178.2° |
C9 | N11 | C12 | H15 | 174.4° | 58.3° |
C10 | C9 | N11 | C12 | 59.8° | 61.7° |
C9 | C10 | C7 | H10 | 120.4° | 120.0° |
C9 | C10 | C7 | H11 | 120.4° | 119.9° |
C9 | C10 | C7 | C8 | 48.3° | 57.6° |
C9 | C10 | C7 | C3 | 178.3° | 177.6° |
C9 | C10 | C7 | H6 | 67.4° | 62.3° |
C10 | C9 | H8 | H9 | 120.5° | 120.0° |
C9 | C10 | H10 | H11 | 118.8° | 120.1° |
C10 | C9 | N11 | H12 | 179.2° | 174.2° |
N11 | C12 | C8 | H14 | 119.6° | 120.1° |
N11 | C12 | C8 | H15 | 119.6° | 120.0° |
N11 | C12 | C8 | O13 | 177.2° | 179.1° |
N11 | C12 | C8 | C7 | 58.6° | 59.1° |
N11 | C12 | C8 | H7 | 60.1° | 60.8° |
C12 | N11 | C9 | H8 | 179.6° | 58.3° |
C12 | N11 | C9 | H9 | 60.0° | 178.3° |
N11 | C12 | H14 | H15 | 121.3° | 119.9° |
C12 | C8 | C7 | C10 | 53.5° | 57.6° |
C12 | C8 | O13 | C7 | 119.4° | 119.9° |
C12 | C8 | O13 | H7 | 121.7° | 120.1° |
C12 | C8 | O13 | C14 | 115.0° | 90.1° |
C12 | C8 | C7 | H7 | 118.8° | 119.9° |
C12 | C8 | C7 | C3 | 178.8° | 177.5° |
C12 | C8 | C7 | H6 | 62.2° | 62.3° |
C8 | C12 | N11 | H12 | 173.0° | 174.2° |
C8 | C12 | H14 | H15 | 121.3° | 119.9° |
C24 | C23 | C22 | H23 | 180.0° | 179.9° |
C23 | C24 | C19 | H24 | 180.0° | 179.9° |
C24 | C23 | C22 | C21 | 1.1° | 0.0° |
C23 | C24 | C19 | C18 | 179.8° | 180.0° |
C23 | C24 | C19 | C20 | 0.3° | 0.0° |
C24 | C23 | C22 | H22 | 178.9° | 180.0° |
C22 | C23 | C24 | C19 | 1.5° | 0.0° |
C23 | C22 | C21 | H22 | 180.0° | 179.9° |
C23 | C22 | C21 | C20 | 0.6° | 0.1° |
C23 | C22 | C21 | H21 | 179.4° | 180.0° |
C22 | C23 | C24 | H24 | 178.5° | 179.9° |
C24 | C19 | C18 | C20 | 179.9° | 180.0° |
C24 | C19 | C20 | C21 | 1.4° | 0.0° |
C24 | C19 | C18 | C15 | 179.5° | 179.9° |
C24 | C19 | C20 | C17 | 176.8° | 179.7° |
C24 | C19 | C18 | H20 | 0.5° | 0.0° |
C19 | C24 | C23 | H23 | 178.4° | 179.9° |
C22 | C21 | C20 | C19 | 1.8° | 0.1° |
C22 | C21 | C20 | H21 | 180.0° | 179.9° |
C22 | C21 | C20 | C17 | 176.4° | 179.7° |
C21 | C22 | C23 | H23 | 178.9° | 180.0° |
C18 | C19 | C20 | C21 | 178.5° | 180.0° |
C19 | C18 | C15 | H20 | 180.0° | 180.0° |
C18 | C19 | C20 | C17 | 3.3° | 0.3° |
C19 | C18 | C15 | C14 | 179.4° | 180.0° |
C19 | C18 | C15 | C16 | 1.5° | 0.3° |
C18 | C19 | C24 | H24 | 0.1° | 0.1° |
C19 | C20 | C21 | C17 | 178.2° | 179.7° |
C20 | C19 | C18 | C15 | 0.6° | 0.0° |
C19 | C20 | C17 | C16 | 3.8° | 0.2° |
C19 | C20 | C17 | H19 | 176.2° | 179.8° |
C20 | C19 | C18 | H20 | 179.4° | 180.0° |
C19 | C20 | C21 | H21 | 178.2° | 180.0° |
C20 | C19 | C24 | H24 | 179.8° | 180.0° |
C10 | C7 | C8 | O13 | 174.6° | 177.6° |
C10 | C7 | C8 | C3 | 127.7° | 119.9° |
C10 | C7 | C8 | H6 | 115.6° | 120.0° |
C10 | C7 | C3 | H6 | 114.1° | 120.2° |
C10 | C7 | C3 | C4 | 125.3° | 59.8° |
C10 | C7 | C3 | C2 | 48.8° | 120.4° |
C10 | C7 | C8 | H7 | 65.3° | 62.3° |
C7 | C10 | C9 | H8 | 167.4° | 60.8° |
C7 | C10 | C9 | H9 | 72.3° | 179.2° |
C7 | C10 | H10 | H11 | 118.8° | 120.1° |
O13 | C8 | C7 | H7 | 120.1° | 120.1° |
O13 | C8 | C7 | C3 | 57.7° | 62.5° |
C8 | O13 | C14 | C15 | 173.8° | 180.0° |
O13 | C8 | C7 | H6 | 59.0° | 57.7° |
O13 | C8 | C12 | H14 | 57.6° | 60.8° |
O13 | C8 | C12 | H15 | 63.2° | 59.2° |
C8 | O13 | C14 | H16 | 67.1° | 60.0° |
C8 | O13 | C14 | H17 | 54.8° | 60.0° |
C14 | O13 | C8 | C7 | 125.6° | 150.0° |
O13 | C14 | C15 | C18 | 102.5° | 90.3° |
O13 | C14 | C15 | H16 | 119.1° | 120.0° |
O13 | C14 | C15 | H17 | 119.1° | 120.0° |
O13 | C14 | C15 | C16 | 76.7° | 90.1° |
C14 | O13 | C8 | H7 | 6.7° | 29.9° |
O13 | C14 | H16 | H17 | 122.6° | 120.0° |
C8 | C7 | C3 | H6 | 116.5° | 120.1° |
C8 | C7 | C3 | C4 | 105.3° | 59.9° |
C8 | C7 | C3 | C2 | 80.6° | 119.9° |
C8 | C7 | C10 | H10 | 72.1° | 177.6° |
C8 | C7 | C10 | H11 | 168.7° | 62.3° |
C7 | C8 | C12 | H14 | 61.0° | 179.2° |
C7 | C8 | C12 | H15 | 178.1° | 60.9° |
C7 | C3 | C4 | C2 | 174.3° | 179.9° |
C7 | C3 | C4 | C5 | 176.3° | 180.0° |
C7 | C3 | C2 | C1 | 175.5° | 180.0° |
C7 | C3 | C2 | H2 | 4.5° | 0.1° |
C7 | C3 | C4 | H3 | 3.7° | 0.0° |
C3 | C7 | C8 | H7 | 62.4° | 57.6° |
C3 | C7 | C10 | H10 | 58.0° | 62.5° |
C3 | C7 | C10 | H11 | 61.3° | 57.6° |
C21 | C20 | C17 | C16 | 178.0° | 179.9° |
C21 | C20 | C17 | H19 | 2.1° | 0.1° |
C20 | C21 | C22 | H22 | 179.5° | 180.0° |
C18 | C15 | C14 | C16 | 179.2° | 179.7° |
C18 | C15 | C16 | C17 | 0.9° | 0.3° |
C18 | C15 | C14 | H16 | 16.6° | 149.7° |
C18 | C15 | C14 | H17 | 138.5° | 29.7° |
C18 | C15 | C16 | H18 | 179.1° | 179.8° |
C20 | C17 | C16 | C15 | 1.7° | 0.1° |
C20 | C17 | C16 | H19 | 180.0° | 180.0° |
C20 | C17 | C16 | H18 | 178.3° | 180.0° |
C17 | C20 | C21 | H21 | 3.6° | 0.3° |
C3 | C4 | C5 | H3 | 180.0° | 180.0° |
C3 | C4 | C5 | C6 | 1.5° | 0.2° |
C4 | C3 | C2 | C1 | 1.4° | 0.1° |
C4 | C3 | C2 | H2 | 178.6° | 180.0° |
C3 | C4 | C5 | H4 | 178.4° | 180.0° |
C4 | C3 | C7 | H6 | 11.3° | 179.9° |
C5 | C4 | C3 | C2 | 2.0° | 0.1° |
C4 | C5 | C6 | H4 | 180.0° | 179.8° |
C4 | C5 | C6 | C1 | 0.5° | 0.5° |
C4 | C5 | C6 | H5 | 179.5° | 180.0° |
C14 | C15 | C16 | C17 | 179.9° | 180.0° |
C15 | C14 | H16 | H17 | 122.7° | 120.0° |
C14 | C15 | C16 | H18 | 0.2° | 0.1° |
C14 | C15 | C18 | H20 | 0.6° | 0.0° |
C15 | C16 | C17 | H18 | 180.0° | 179.9° |
C16 | C15 | C14 | H16 | 164.2° | 30.0° |
C16 | C15 | C14 | H17 | 42.3° | 150.0° |
C15 | C16 | C17 | H19 | 178.3° | 179.9° |
C16 | C15 | C18 | H20 | 178.5° | 179.7° |
C3 | C2 | C1 | H2 | 180.0° | 179.9° |
C3 | C2 | C1 | C6 | 0.4° | 0.2° |
C3 | C2 | C1 | H1 | 179.6° | 180.0° |
C2 | C3 | C4 | H3 | 178.0° | 179.9° |
C2 | C3 | C7 | H6 | 162.9° | 0.2° |
C5 | C6 | C1 | C2 | 0.1° | 0.5° |
C5 | C6 | C1 | H5 | 180.0° | 179.4° |
C5 | C6 | C1 | H1 | 179.9° | 179.7° |
C6 | C5 | C4 | H3 | 178.4° | 179.8° |
C2 | C1 | C6 | H1 | 180.0° | 179.7° |
C2 | C1 | C6 | H5 | 179.9° | 180.0° |
C6 | C1 | C2 | H2 | 179.7° | 179.7° |
C1 | C6 | C5 | H4 | 179.5° | 179.7° |
H1 | C1 | C2 | H2 | 0.4° | 0.1° |
H1 | C1 | C6 | H5 | 0.1° | 0.3° |
H3 | C4 | C5 | H4 | 1.6° | 0.0° |
H4 | C5 | C6 | H5 | 0.5° | 0.3° |
H6 | C7 | C8 | H7 | 179.1° | 177.7° |
H6 | C7 | C10 | H10 | 172.2° | 57.7° |
H6 | C7 | C10 | H11 | 53.0° | 177.8° |
H7 | C8 | C12 | H14 | 179.7° | 59.3° |
H7 | C8 | C12 | H15 | 59.5° | 179.2° |
H8 | C9 | C10 | H10 | 47.0° | 59.2° |
H8 | C9 | C10 | H11 | 72.2° | 179.3° |
H8 | C9 | N11 | H12 | 59.4° | 65.9° |
H9 | C9 | C10 | H10 | 167.3° | 60.9° |
H9 | C9 | C10 | H11 | 48.1° | 59.2° |
H9 | C9 | N11 | H12 | 61.0° | 54.2° |
H12 | N11 | C12 | H14 | 67.5° | 54.1° |
H12 | N11 | C12 | H15 | 53.4° | 65.9° |
H18 | C16 | C17 | H19 | 1.7° | 0.0° |
H21 | C21 | C22 | H22 | 0.5° | 0.1° |
H22 | C22 | C23 | H23 | 1.2° | 0.1° |
H23 | C23 | C24 | H24 | 1.5° | 0.0° |