0VG
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C28 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
C28 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
C26 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
C27 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
C23 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
C25 | C16 | sing | 1.53Å | 1.53Å | |
C21 | C22 | sing | 1.55Å | 1.54Å | |
C21 | C17 | sing | 1.55Å | 1.54Å | |
C22 | C16 | sing | 1.54Å | 1.55Å | |
C24 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
C15 | C6 | sing | 1.48Å | 1.49Å | |
C16 | N9 | sing | 1.47Å | 1.49Å | |
C17 | N9 | sing | 1.48Å | 1.49Å | |
N9 | C8 | sing | 1.39Å | 1.40Å | |
C6 | N4 | doub | 1.32Å | 1.32Å | Aromatic |
C6 | C5 | sing | 1.41Å | 1.42Å | Aromatic |
N4 | N2 | sing | 1.40Å | 1.39Å | Aromatic |
C5 | C3 | doub | 1.37Å | 1.38Å | Aromatic |
C8 | N7 | doub | 1.32Å | 1.33Å | Aromatic |
C8 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
N7 | C12 | sing | 1.32Å | 1.33Å | Aromatic |
C18 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
N2 | C1 | sing | 1.37Å | 1.38Å | Aromatic |
N2 | C13 | sing | 1.36Å | 1.36Å | Aromatic |
C3 | C1 | sing | 1.42Å | 1.41Å | Aromatic |
C3 | N11 | sing | 1.39Å | 1.41Å | |
C12 | N11 | sing | 1.39Å | 1.39Å | |
C12 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
C1 | N10 | doub | 1.33Å | 1.32Å | Aromatic |
C13 | C14 | doub | 1.35Å | 1.35Å | Aromatic |
C20 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
N10 | C14 | sing | 1.33Å | 1.33Å | Aromatic |
C5 | H1 | sing | 1.08Å | 1.08Å | |
N11 | H2 | sing | 0.97Å | 1.00Å | |
C13 | H3 | sing | 1.08Å | 1.08Å | |
C14 | H4 | sing | 1.08Å | 1.08Å | |
C16 | H5 | sing | 1.09Å | 1.10Å | |
C17 | H6 | sing | 1.09Å | 1.10Å | |
C17 | H7 | sing | 1.09Å | 1.10Å | |
C18 | H8 | sing | 1.08Å | 1.08Å | |
C19 | H9 | sing | 1.08Å | 1.08Å | |
C20 | H10 | sing | 1.08Å | 1.08Å | |
C21 | H11 | sing | 1.09Å | 1.10Å | |
C21 | H12 | sing | 1.09Å | 1.10Å | |
C22 | H13 | sing | 1.09Å | 1.10Å | |
C22 | H14 | sing | 1.09Å | 1.10Å | |
C23 | H15 | sing | 1.08Å | 1.08Å | |
C24 | H16 | sing | 1.08Å | 1.08Å | |
C25 | H17 | sing | 1.09Å | 1.10Å | |
C25 | H18 | sing | 1.09Å | 1.10Å | |
C25 | H19 | sing | 1.09Å | 1.10Å | |
C26 | H20 | sing | 1.08Å | 1.08Å | |
C27 | H21 | sing | 1.08Å | 1.08Å | |
C28 | H22 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C26 | C28 | C27 | 120.7° | 120.3° |
C28 | C26 | C23 | 119.5° | 120.1° |
C28 | C26 | H20 | 120.3° | 119.9° |
C26 | C28 | H22 | 119.6° | 119.9° |
C28 | C27 | C24 | 120.2° | 120.1° |
C28 | C27 | H21 | 119.9° | 120.0° |
C27 | C28 | H22 | 119.6° | 119.9° |
C26 | C23 | C15 | 120.3° | 119.9° |
C26 | C23 | H15 | 119.8° | 120.1° |
C23 | C26 | H20 | 120.3° | 120.0° |
C27 | C24 | C15 | 119.7° | 119.9° |
C27 | C24 | H16 | 120.2° | 120.1° |
C24 | C27 | H21 | 119.9° | 119.9° |
C23 | C15 | C24 | 119.6° | 119.7° |
C23 | C15 | C6 | 120.3° | 120.1° |
C15 | C23 | H15 | 119.9° | 120.0° |
C25 | C16 | C22 | 110.7° | 110.0° |
C25 | C16 | N9 | 110.1° | 110.0° |
C25 | C16 | H5 | 109.9° | 109.9° |
C16 | C25 | H17 | 109.5° | 109.4° |
C16 | C25 | H18 | 109.5° | 109.5° |
C16 | C25 | H19 | 109.5° | 109.5° |
C22 | C21 | C17 | 104.0° | 101.7° |
C21 | C22 | C16 | 104.9° | 103.0° |
C22 | C21 | H11 | 110.8° | 111.0° |
C22 | C21 | H12 | 110.9° | 111.0° |
C21 | C22 | H13 | 110.6° | 110.7° |
C21 | C22 | H14 | 110.6° | 110.7° |
C21 | C17 | N9 | 104.8° | 104.8° |
C21 | C17 | H6 | 110.6° | 110.4° |
C21 | C17 | H7 | 110.6° | 110.5° |
C17 | C21 | H11 | 110.8° | 111.0° |
C17 | C21 | H12 | 110.8° | 111.0° |
C22 | C16 | N9 | 105.8° | 107.2° |
C22 | C16 | H5 | 109.7° | 109.9° |
C16 | C22 | H13 | 110.6° | 110.7° |
C16 | C22 | H14 | 110.6° | 110.7° |
C24 | C15 | C6 | 120.0° | 120.2° |
C15 | C24 | H16 | 120.2° | 120.0° |
C15 | C6 | N4 | 116.2° | 119.6° |
C15 | C6 | C5 | 123.1° | 119.6° |
C16 | N9 | C17 | 110.3° | 108.6° |
C16 | N9 | C8 | 121.4° | 111.0° |
N9 | C16 | H5 | 110.5° | 109.9° |
C17 | N9 | C8 | 123.4° | 111.0° |
N9 | C17 | H6 | 110.6° | 110.4° |
N9 | C17 | H7 | 110.6° | 110.3° |
N9 | C8 | N7 | 119.8° | 119.7° |
N9 | C8 | C18 | 120.3° | 119.7° |
N4 | C6 | C5 | 120.7° | 120.8° |
C6 | N4 | N2 | 120.7° | 120.7° |
C6 | C5 | C3 | 120.2° | 120.0° |
C6 | C5 | H1 | 119.9° | 120.0° |
N4 | N2 | C1 | 120.2° | 120.1° |
N4 | N2 | C13 | 132.0° | 132.8° |
C5 | C3 | C1 | 117.8° | 119.1° |
C5 | C3 | N11 | 125.9° | 120.5° |
C3 | C5 | H1 | 119.8° | 120.0° |
N7 | C8 | C18 | 119.9° | 120.7° |
C8 | N7 | C12 | 122.9° | 121.5° |
C8 | C18 | C20 | 119.2° | 119.3° |
C8 | C18 | H8 | 120.4° | 120.3° |
N7 | C12 | N11 | 122.2° | 119.7° |
N7 | C12 | C19 | 119.7° | 120.7° |
C18 | C20 | C19 | 118.8° | 118.6° |
C20 | C18 | H8 | 120.4° | 120.4° |
C18 | C20 | H10 | 120.6° | 120.7° |
C1 | N2 | C13 | 107.8° | 107.1° |
N2 | C1 | C3 | 120.4° | 119.3° |
N2 | C1 | N10 | 107.9° | 108.1° |
N2 | C13 | C14 | 106.2° | 107.3° |
N2 | C13 | H3 | 126.9° | 126.4° |
C1 | C3 | N11 | 116.3° | 120.4° |
C3 | C1 | N10 | 131.7° | 132.6° |
C3 | N11 | C12 | 128.8° | 120.0° |
C3 | N11 | H2 | 115.6° | 119.9° |
N11 | C12 | C19 | 118.1° | 119.7° |
C12 | N11 | H2 | 115.6° | 120.0° |
C12 | C19 | C20 | 119.5° | 119.3° |
C12 | C19 | H9 | 120.3° | 120.3° |
C1 | N10 | C14 | 108.6° | 109.1° |
C13 | C14 | N10 | 109.6° | 108.5° |
C14 | C13 | H3 | 126.9° | 126.4° |
C13 | C14 | H4 | 125.2° | 125.8° |
C20 | C19 | H9 | 120.2° | 120.4° |
C19 | C20 | H10 | 120.6° | 120.7° |
N10 | C14 | H4 | 125.2° | 125.7° |
H6 | C17 | H7 | 109.5° | 110.3° |
H11 | C21 | H12 | 109.5° | 110.9° |
H13 | C22 | H14 | 109.5° | 110.8° |
H17 | C25 | H18 | 109.5° | 109.5° |
H17 | C25 | H19 | 109.5° | 109.5° |
H18 | C25 | H19 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C26 | C28 | C27 | H22 | 180.0° | 179.7° |
C28 | C26 | C23 | H20 | 180.0° | 180.0° |
C26 | C28 | C27 | C24 | 0.2° | 0.3° |
C28 | C26 | C23 | C15 | 0.7° | 0.0° |
C28 | C26 | C23 | H15 | 179.4° | 180.0° |
C26 | C28 | C27 | H21 | 179.8° | 179.7° |
C27 | C28 | C26 | C23 | 0.1° | 0.3° |
C28 | C27 | C24 | H21 | 180.0° | 180.0° |
C28 | C27 | C24 | C15 | 1.3° | 0.0° |
C28 | C27 | C24 | H16 | 178.7° | 180.0° |
C27 | C28 | C26 | H20 | 179.9° | 179.7° |
C26 | C23 | C15 | H15 | 180.0° | 180.0° |
C26 | C23 | C15 | C24 | 1.7° | 0.3° |
C26 | C23 | C15 | C6 | 178.4° | 179.9° |
C23 | C26 | C28 | H22 | 179.9° | 180.0° |
C27 | C24 | C15 | C23 | 2.0° | 0.3° |
C27 | C24 | C15 | H16 | 180.0° | 180.0° |
C27 | C24 | C15 | C6 | 178.7° | 179.9° |
C24 | C27 | C28 | H22 | 179.8° | 180.0° |
C23 | C15 | C24 | C6 | 176.6° | 179.6° |
C23 | C15 | C6 | N4 | 33.0° | 0.1° |
C23 | C15 | C6 | C5 | 147.8° | 179.7° |
C23 | C15 | C24 | H16 | 177.9° | 179.7° |
C15 | C23 | C26 | H20 | 179.3° | 180.0° |
C25 | C16 | C22 | C21 | 99.4° | 97.2° |
C25 | C16 | C22 | N9 | 119.3° | 119.6° |
C25 | C16 | C22 | H5 | 121.5° | 121.1° |
C25 | C16 | N9 | H5 | 121.6° | 121.0° |
C25 | C16 | N9 | C17 | 119.0° | 120.5° |
C25 | C16 | N9 | C8 | 84.9° | 117.1° |
C25 | C16 | C22 | H13 | 19.8° | 144.4° |
C25 | C16 | C22 | H14 | 141.3° | 21.1° |
C16 | C25 | H17 | H18 | 120.0° | 120.0° |
C16 | C25 | H17 | H19 | 120.0° | 120.0° |
C16 | C25 | H18 | H19 | 120.0° | 120.0° |
C22 | C21 | C17 | H11 | 119.1° | 118.1° |
C22 | C21 | C17 | H12 | 119.1° | 118.1° |
C21 | C22 | C16 | H13 | 119.3° | 118.4° |
C21 | C22 | C16 | H14 | 119.3° | 118.3° |
C21 | C22 | C16 | N9 | 19.8° | 22.3° |
C22 | C21 | C17 | N9 | 30.5° | 37.1° |
C21 | C22 | C16 | H5 | 139.1° | 141.7° |
C22 | C21 | C17 | H6 | 88.8° | 155.9° |
C22 | C21 | C17 | H7 | 149.7° | 81.8° |
C22 | C21 | H11 | H12 | 122.6° | 123.9° |
C21 | C22 | H13 | H14 | 122.1° | 123.2° |
C17 | C21 | C22 | C16 | 30.9° | 35.7° |
C21 | C17 | N9 | C16 | 18.8° | 24.0° |
C21 | C17 | N9 | H6 | 119.2° | 118.8° |
C21 | C17 | N9 | H7 | 119.2° | 119.0° |
C21 | C17 | N9 | C8 | 174.3° | 146.4° |
C21 | C17 | H6 | H7 | 122.2° | 122.4° |
C17 | C21 | H11 | H12 | 122.5° | 123.8° |
C17 | C21 | C22 | H13 | 150.2° | 82.7° |
C17 | C21 | C22 | H14 | 88.3° | 154.0° |
C22 | C16 | N9 | H5 | 118.7° | 119.4° |
C22 | C16 | N9 | C17 | 0.6° | 0.9° |
C22 | C16 | N9 | C8 | 155.5° | 123.3° |
C16 | C22 | C21 | H11 | 150.1° | 82.4° |
C16 | C22 | C21 | H12 | 88.2° | 153.8° |
C16 | C22 | H13 | H14 | 122.1° | 123.2° |
C22 | C16 | C25 | H17 | 180.0° | 57.9° |
C22 | C16 | C25 | H18 | 60.0° | 62.1° |
C22 | C16 | C25 | H19 | 60.0° | 177.9° |
C24 | C15 | C6 | N4 | 143.6° | 179.7° |
C24 | C15 | C6 | C5 | 35.6° | 0.6° |
C24 | C15 | C23 | H15 | 178.3° | 179.7° |
C15 | C24 | C27 | H21 | 178.7° | 180.0° |
C15 | C6 | N4 | C5 | 179.2° | 179.7° |
C15 | C6 | N4 | N2 | 178.5° | 179.9° |
C15 | C6 | C5 | C3 | 178.4° | 179.9° |
C15 | C6 | C5 | H1 | 1.6° | 0.0° |
C6 | C15 | C23 | H15 | 1.6° | 0.1° |
C6 | C15 | C24 | H16 | 1.3° | 0.1° |
C16 | N9 | C17 | C8 | 155.5° | 122.4° |
C16 | N9 | C8 | N7 | 5.1° | 0.0° |
C16 | N9 | C8 | C18 | 175.0° | 179.9° |
C16 | N9 | C17 | H6 | 100.4° | 142.9° |
C16 | N9 | C17 | H7 | 138.0° | 94.9° |
N9 | C16 | C22 | H13 | 139.1° | 96.0° |
N9 | C16 | C22 | H14 | 99.4° | 140.7° |
N9 | C16 | C25 | H17 | 63.4° | 60.0° |
N9 | C16 | C25 | H18 | 56.6° | 180.0° |
N9 | C16 | C25 | H19 | 176.6° | 60.0° |
C17 | N9 | C8 | N7 | 158.1° | 120.9° |
C17 | N9 | C8 | C18 | 22.1° | 59.1° |
C17 | N9 | C16 | H5 | 119.4° | 118.4° |
N9 | C17 | H6 | H7 | 122.2° | 122.2° |
N9 | C17 | C21 | H11 | 149.6° | 81.1° |
N9 | C17 | C21 | H12 | 88.7° | 155.2° |
N9 | C8 | N7 | C18 | 179.9° | 180.0° |
N9 | C8 | N7 | C12 | 179.6° | 180.0° |
N9 | C8 | C18 | C20 | 179.7° | 179.9° |
C8 | N9 | C16 | H5 | 36.7° | 3.9° |
C8 | N9 | C17 | H6 | 55.1° | 94.8° |
C8 | N9 | C17 | H7 | 66.5° | 27.4° |
N9 | C8 | C18 | H8 | 0.3° | 0.0° |
N4 | C6 | C5 | C3 | 0.7° | 0.2° |
C6 | N4 | N2 | C1 | 0.2° | 0.0° |
C6 | N4 | N2 | C13 | 178.1° | 180.0° |
N4 | C6 | C5 | H1 | 179.3° | 179.7° |
C5 | C6 | N4 | N2 | 0.7° | 0.3° |
C6 | C5 | C3 | H1 | 180.0° | 179.9° |
C6 | C5 | C3 | C1 | 0.2° | 0.1° |
C6 | C5 | C3 | N11 | 179.0° | 180.0° |
N4 | N2 | C1 | C13 | 178.3° | 180.0° |
N4 | N2 | C1 | C3 | 1.1° | 0.3° |
N4 | N2 | C1 | N10 | 178.8° | 180.0° |
N4 | N2 | C13 | C14 | 178.3° | 179.9° |
N4 | N2 | C13 | H3 | 1.7° | 0.0° |
C5 | C3 | C1 | N2 | 1.1° | 0.4° |
C5 | C3 | C1 | N11 | 178.9° | 179.9° |
C5 | C3 | N11 | C12 | 1.4° | 120.7° |
C5 | C3 | C1 | N10 | 178.9° | 180.0° |
C5 | C3 | N11 | H2 | 178.6° | 59.3° |
N7 | C8 | C18 | C20 | 0.2° | 0.1° |
C8 | N7 | C12 | N11 | 179.9° | 179.9° |
C8 | N7 | C12 | C19 | 0.2° | 0.0° |
N7 | C8 | C18 | H8 | 179.8° | 180.0° |
C18 | C8 | N7 | C12 | 0.2° | 0.1° |
C8 | C18 | C20 | H8 | 180.0° | 179.9° |
C8 | C18 | C20 | C19 | 0.1° | 0.1° |
C8 | C18 | C20 | H10 | 179.9° | 180.0° |
N7 | C12 | N11 | C3 | 5.7° | 174.1° |
N7 | C12 | N11 | C19 | 179.7° | 180.0° |
N7 | C12 | C19 | C20 | 0.1° | 0.1° |
N7 | C12 | N11 | H2 | 174.3° | 5.9° |
N7 | C12 | C19 | H9 | 179.9° | 180.0° |
C18 | C20 | C19 | C12 | 0.1° | 0.1° |
C18 | C20 | C19 | H10 | 180.0° | 179.9° |
C18 | C20 | C19 | H9 | 180.0° | 180.0° |
N2 | C1 | C3 | N10 | 180.0° | 179.6° |
N2 | C1 | C3 | N11 | 180.0° | 179.8° |
C1 | N2 | C13 | C14 | 0.2° | 0.0° |
N2 | C1 | N10 | C14 | 0.6° | 0.0° |
C1 | N2 | C13 | H3 | 179.8° | 180.0° |
C13 | N2 | C1 | C3 | 179.5° | 179.7° |
C13 | N2 | C1 | N10 | 0.5° | 0.0° |
N2 | C13 | C14 | H3 | 180.0° | 180.0° |
N2 | C13 | C14 | N10 | 0.1° | 0.1° |
N2 | C13 | C14 | H4 | 179.9° | 180.0° |
C1 | C3 | N11 | C12 | 179.8° | 59.2° |
C3 | C1 | N10 | C14 | 179.4° | 179.7° |
C1 | C3 | C5 | H1 | 179.8° | 180.0° |
C1 | C3 | N11 | H2 | 0.2° | 120.8° |
C3 | N11 | C12 | H2 | 180.0° | 180.0° |
C3 | N11 | C12 | C19 | 174.6° | 5.9° |
N11 | C3 | C1 | N10 | 0.0° | 0.1° |
N11 | C3 | C5 | H1 | 1.0° | 0.1° |
N11 | C12 | C19 | C20 | 179.8° | 179.9° |
N11 | C12 | C19 | H9 | 0.2° | 0.0° |
C12 | C19 | C20 | H9 | 180.0° | 180.0° |
C19 | C12 | N11 | H2 | 5.4° | 174.1° |
C12 | C19 | C20 | H10 | 179.9° | 180.0° |
C1 | N10 | C14 | C13 | 0.5° | 0.1° |
C1 | N10 | C14 | H4 | 179.5° | 180.0° |
C13 | C14 | N10 | H4 | 180.0° | 179.9° |
C19 | C20 | C18 | H8 | 179.9° | 180.0° |
N10 | C14 | C13 | H3 | 179.9° | 180.0° |
H3 | C13 | C14 | H4 | 0.1° | 0.1° |
H5 | C16 | C22 | H13 | 101.7° | 23.4° |
H5 | C16 | C22 | H14 | 19.8° | 100.0° |
H5 | C16 | C25 | H17 | 58.6° | 179.0° |
H5 | C16 | C25 | H18 | 178.6° | 59.0° |
H5 | C16 | C25 | H19 | 61.4° | 61.1° |
H6 | C17 | C21 | H11 | 30.4° | 37.8° |
H6 | C17 | C21 | H12 | 152.1° | 86.0° |
H7 | C17 | C21 | H11 | 91.2° | 160.1° |
H7 | C17 | C21 | H12 | 30.6° | 36.3° |
H8 | C18 | C20 | H10 | 0.1° | 0.1° |
H9 | C19 | C20 | H10 | 0.0° | 0.0° |
H11 | C21 | C22 | H13 | 90.7° | 159.2° |
H11 | C21 | C22 | H14 | 30.8° | 35.9° |
H12 | C21 | C22 | H13 | 31.1° | 35.4° |
H12 | C21 | C22 | H14 | 152.5° | 87.9° |
H15 | C23 | C26 | H20 | 0.7° | 0.0° |
H16 | C24 | C27 | H21 | 1.3° | 0.0° |
H17 | C25 | H18 | H19 | 120.0° | 120.0° |
H20 | C26 | C28 | H22 | 0.1° | 0.0° |
H21 | C27 | C28 | H22 | 0.2° | 0.0° |