078
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C29 | C28 | doub | 1.38Å | 1.41Å | Aromatic |
C29 | C30 | sing | 1.38Å | 1.41Å | Aromatic |
C28 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
C30 | C31 | doub | 1.38Å | 1.40Å | Aromatic |
C27 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
C31 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
C26 | C25 | sing | 1.51Å | 1.48Å | |
O5 | C24 | sing | 1.43Å | 1.44Å | |
C25 | C24 | sing | 1.53Å | 1.56Å | |
C24 | C23 | sing | 1.53Å | 1.49Å | |
C23 | N3 | sing | 1.47Å | 1.46Å | |
C23 | C22 | sing | 1.53Å | 1.53Å | |
C22 | C14 | sing | 1.53Å | 1.53Å | |
C22 | O4 | sing | 1.43Å | 1.46Å | |
C14 | C15 | sing | 1.53Å | 1.53Å | |
C14 | N2 | sing | 1.47Å | 1.49Å | |
C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
C15 | C16 | sing | 1.51Å | 1.52Å | |
C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
C16 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
C21 | C20 | sing | 1.38Å | 1.43Å | Aromatic |
C27 | H1 | sing | 1.08Å | 1.08Å | |
C28 | H2 | sing | 1.08Å | 1.08Å | |
C29 | H3 | sing | 1.08Å | 1.08Å | |
C30 | H4 | sing | 1.08Å | 1.08Å | |
C31 | H5 | sing | 1.08Å | 1.08Å | |
C25 | H6 | sing | 1.09Å | 1.10Å | |
C25 | H7 | sing | 1.09Å | 1.10Å | |
C24 | H8 | sing | 1.09Å | 1.10Å | |
O5 | H9 | sing | 0.97Å | 0.95Å | |
C23 | H10 | sing | 1.09Å | 1.10Å | |
N3 | H11 | sing | 1.01Å | 1.00Å | |
N3 | H12 | sing | 1.01Å | 1.00Å | |
C22 | H14 | sing | 1.09Å | 1.10Å | |
O4 | H15 | sing | 0.97Å | 0.95Å | |
C14 | H16 | sing | 1.09Å | 1.10Å | |
C15 | H17 | sing | 1.09Å | 1.10Å | |
C15 | H18 | sing | 1.09Å | 1.10Å | |
C17 | H19 | sing | 1.08Å | 1.08Å | |
C18 | H20 | sing | 1.08Å | 1.08Å | |
C19 | H21 | sing | 1.08Å | 1.08Å | |
C20 | H22 | sing | 1.08Å | 1.08Å | |
C21 | H23 | sing | 1.08Å | 1.08Å | |
N2 | H24 | sing | 1.01Å | 1.00Å | |
N2 | H25 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C28 | C29 | C30 | 122.6° | 120.0° |
C29 | C28 | C27 | 115.9° | 120.0° |
C29 | C28 | H2 | 122.0° | 120.0° |
C28 | C29 | H3 | 118.7° | 120.0° |
C29 | C30 | C31 | 119.7° | 120.0° |
C30 | C29 | H3 | 118.7° | 120.0° |
C29 | C30 | H4 | 120.1° | 120.0° |
C28 | C27 | C26 | 121.3° | 120.0° |
C28 | C27 | H1 | 119.4° | 120.0° |
C27 | C28 | H2 | 122.1° | 120.0° |
C30 | C31 | C26 | 117.9° | 120.0° |
C31 | C30 | H4 | 120.2° | 120.0° |
C30 | C31 | H5 | 121.0° | 120.0° |
C27 | C26 | C31 | 122.5° | 120.0° |
C27 | C26 | C25 | 116.8° | 120.0° |
C26 | C27 | H1 | 119.3° | 120.0° |
C31 | C26 | C25 | 120.6° | 120.0° |
C26 | C31 | H5 | 121.0° | 120.0° |
C26 | C25 | C24 | 113.7° | 109.5° |
C26 | C25 | H6 | 108.0° | 109.5° |
C26 | C25 | H7 | 108.1° | 109.4° |
O5 | C24 | C25 | 115.8° | 109.5° |
O5 | C24 | C23 | 107.8° | 109.5° |
O5 | C24 | H8 | 106.3° | 109.5° |
C24 | O5 | H9 | 109.5° | 114.0° |
C25 | C24 | C23 | 109.4° | 109.5° |
C24 | C25 | H6 | 108.1° | 109.5° |
C24 | C25 | H7 | 108.1° | 109.5° |
C25 | C24 | H8 | 104.6° | 109.5° |
C24 | C23 | N3 | 103.8° | 109.5° |
C24 | C23 | C22 | 113.4° | 109.5° |
C23 | C24 | H8 | 113.0° | 109.5° |
C24 | C23 | H10 | 111.1° | 109.5° |
N3 | C23 | C22 | 110.8° | 109.5° |
N3 | C23 | H10 | 113.7° | 109.4° |
C23 | N3 | H11 | 109.5° | 111.0° |
C23 | N3 | H12 | 109.5° | 111.0° |
C23 | C22 | C14 | 107.2° | 109.5° |
C23 | C22 | O4 | 113.6° | 109.5° |
C22 | C23 | H10 | 104.2° | 109.5° |
C23 | C22 | H14 | 108.5° | 109.5° |
C14 | C22 | O4 | 110.2° | 109.5° |
C22 | C14 | C15 | 108.5° | 109.5° |
C22 | C14 | N2 | 111.0° | 109.5° |
C14 | C22 | H14 | 112.0° | 109.5° |
C22 | C14 | H16 | 109.7° | 109.5° |
O4 | C22 | H14 | 105.4° | 109.4° |
C22 | O4 | H15 | 109.5° | 114.0° |
C15 | C14 | N2 | 111.1° | 109.4° |
C14 | C15 | C16 | 110.0° | 109.4° |
C15 | C14 | H16 | 109.7° | 109.5° |
C14 | C15 | H17 | 109.3° | 109.5° |
C14 | C15 | H18 | 109.3° | 109.5° |
N2 | C14 | H16 | 107.0° | 109.5° |
C14 | N2 | H24 | 109.5° | 111.0° |
C14 | N2 | H25 | 109.4° | 111.0° |
C18 | C17 | C16 | 120.0° | 120.0° |
C17 | C18 | C19 | 118.4° | 120.0° |
C18 | C17 | H19 | 120.0° | 120.0° |
C17 | C18 | H20 | 120.8° | 120.0° |
C17 | C16 | C15 | 120.6° | 120.0° |
C17 | C16 | C21 | 120.5° | 120.0° |
C16 | C17 | H19 | 120.0° | 120.0° |
C15 | C16 | C21 | 119.0° | 120.0° |
C16 | C15 | H17 | 109.3° | 109.5° |
C16 | C15 | H18 | 109.3° | 109.5° |
C18 | C19 | C20 | 124.1° | 120.0° |
C19 | C18 | H20 | 120.8° | 120.0° |
C18 | C19 | H21 | 118.0° | 120.0° |
C16 | C21 | C20 | 121.3° | 120.0° |
C16 | C21 | H23 | 119.4° | 120.0° |
C19 | C20 | C21 | 115.7° | 120.0° |
C20 | C19 | H21 | 118.0° | 120.0° |
C19 | C20 | H22 | 122.1° | 120.0° |
C21 | C20 | H22 | 122.1° | 120.0° |
C20 | C21 | H23 | 119.4° | 120.0° |
H6 | C25 | H7 | 110.8° | 109.5° |
H11 | N3 | H12 | 109.5° | 111.0° |
H17 | C15 | H18 | 109.6° | 109.4° |
H24 | N2 | H25 | 109.5° | 111.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C28 | C29 | C30 | H3 | 180.0° | 179.9° |
C29 | C28 | C27 | H2 | 180.0° | 180.0° |
C28 | C29 | C30 | C31 | 0.3° | 0.1° |
C29 | C28 | C27 | C26 | 1.3° | 0.0° |
C29 | C28 | C27 | H1 | 178.7° | 179.7° |
C28 | C29 | C30 | H4 | 179.7° | 180.0° |
C30 | C29 | C28 | C27 | 0.5° | 0.0° |
C29 | C30 | C31 | H4 | 180.0° | 180.0° |
C29 | C30 | C31 | C26 | 0.2° | 0.1° |
C30 | C29 | C28 | H2 | 179.5° | 179.9° |
C29 | C30 | C31 | H5 | 179.8° | 180.0° |
C28 | C27 | C26 | H1 | 180.0° | 179.7° |
C28 | C27 | C26 | C31 | 1.4° | 0.0° |
C28 | C27 | C26 | C25 | 178.4° | 179.8° |
C27 | C28 | C29 | H3 | 179.5° | 179.9° |
C30 | C31 | C26 | C27 | 0.6° | 0.0° |
C30 | C31 | C26 | H5 | 180.0° | 180.0° |
C30 | C31 | C26 | C25 | 179.2° | 179.8° |
C31 | C30 | C29 | H3 | 179.8° | 180.0° |
C27 | C26 | C31 | C25 | 179.8° | 179.8° |
C27 | C26 | C25 | C24 | 89.3° | 90.0° |
C26 | C27 | C28 | H2 | 178.7° | 180.0° |
C27 | C26 | C31 | H5 | 179.3° | 180.0° |
C27 | C26 | C25 | H6 | 150.7° | 150.0° |
C27 | C26 | C25 | H7 | 30.7° | 30.0° |
C31 | C26 | C25 | C24 | 90.9° | 90.3° |
C31 | C26 | C27 | H1 | 178.6° | 179.7° |
C26 | C31 | C30 | H4 | 179.8° | 180.0° |
C31 | C26 | C25 | H6 | 29.1° | 29.8° |
C31 | C26 | C25 | H7 | 149.1° | 149.7° |
C26 | C25 | C24 | O5 | 15.0° | 65.0° |
C26 | C25 | C24 | H6 | 120.0° | 120.0° |
C26 | C25 | C24 | H7 | 120.0° | 119.9° |
C26 | C25 | C24 | C23 | 107.1° | 175.0° |
C25 | C26 | C27 | H1 | 1.6° | 0.0° |
C25 | C26 | C31 | H5 | 0.9° | 0.2° |
C26 | C25 | H6 | H7 | 118.2° | 119.9° |
C26 | C25 | C24 | H8 | 131.6° | 55.0° |
O5 | C24 | C25 | C23 | 122.1° | 120.0° |
O5 | C24 | C25 | H8 | 116.5° | 120.0° |
O5 | C24 | C23 | H8 | 117.1° | 120.0° |
O5 | C24 | C23 | N3 | 159.6° | 180.0° |
O5 | C24 | C23 | C22 | 80.1° | 60.0° |
O5 | C24 | C25 | H6 | 135.0° | 55.0° |
O5 | C24 | C25 | H7 | 105.0° | 175.0° |
O5 | C24 | C23 | H10 | 37.0° | 60.0° |
C25 | C24 | C23 | H8 | 116.1° | 120.0° |
C25 | C24 | C23 | N3 | 32.8° | 60.0° |
C25 | C24 | C23 | C22 | 153.2° | 180.0° |
C24 | C25 | H6 | H7 | 118.3° | 120.0° |
C25 | C24 | O5 | H9 | 180.0° | 60.0° |
C25 | C24 | C23 | H10 | 89.8° | 60.0° |
C24 | C23 | N3 | C22 | 122.1° | 120.1° |
C24 | C23 | N3 | H10 | 120.9° | 120.0° |
C24 | C23 | C22 | H10 | 121.0° | 120.0° |
C24 | C23 | C22 | C14 | 154.9° | 179.1° |
C24 | C23 | C22 | O4 | 83.1° | 60.8° |
C23 | C24 | C25 | H6 | 12.9° | 65.0° |
C23 | C24 | C25 | H7 | 132.9° | 55.0° |
C23 | C24 | O5 | H9 | 57.1° | 60.0° |
C24 | C23 | N3 | H11 | 180.0° | 68.2° |
C24 | C23 | N3 | H12 | 60.0° | 167.9° |
C24 | C23 | C22 | H14 | 33.7° | 59.1° |
N3 | C23 | C22 | H10 | 122.7° | 119.9° |
N3 | C23 | C22 | C14 | 88.8° | 60.8° |
N3 | C23 | C22 | O4 | 33.1° | 59.2° |
N3 | C23 | C24 | H8 | 83.2° | 60.0° |
C23 | N3 | H11 | H12 | 120.0° | 123.9° |
N3 | C23 | C22 | H14 | 150.0° | 179.1° |
C23 | C22 | C14 | O4 | 124.1° | 120.0° |
C23 | C22 | C14 | H14 | 118.9° | 120.1° |
C23 | C22 | O4 | H14 | 118.6° | 120.0° |
C23 | C22 | C14 | C15 | 163.4° | 177.3° |
C23 | C22 | C14 | N2 | 74.3° | 62.7° |
C22 | C23 | C24 | H8 | 37.1° | 60.0° |
C22 | C23 | N3 | H11 | 57.9° | 51.8° |
C22 | C23 | N3 | H12 | 177.9° | 72.1° |
C23 | C22 | O4 | H15 | 180.0° | 60.1° |
C23 | C22 | C14 | H16 | 43.7° | 57.3° |
C14 | C22 | O4 | H14 | 121.1° | 120.0° |
C22 | C14 | C15 | N2 | 122.3° | 120.0° |
C22 | C14 | C15 | H16 | 119.7° | 120.0° |
C22 | C14 | N2 | H16 | 119.6° | 120.0° |
C22 | C14 | C15 | C16 | 176.8° | 175.0° |
C14 | C22 | C23 | H10 | 33.9° | 59.1° |
C14 | C22 | O4 | H15 | 59.7° | 60.0° |
C22 | C14 | C15 | H17 | 63.2° | 65.0° |
C22 | C14 | C15 | H18 | 56.8° | 55.0° |
C22 | C14 | N2 | H24 | 180.0° | 60.0° |
C22 | C14 | N2 | H25 | 60.0° | 176.1° |
O4 | C22 | C14 | C15 | 72.5° | 62.6° |
O4 | C22 | C14 | N2 | 49.8° | 57.3° |
O4 | C22 | C23 | H10 | 155.9° | 179.1° |
O4 | C22 | C14 | H16 | 167.8° | 177.4° |
C15 | C14 | N2 | H16 | 119.6° | 120.0° |
C14 | C15 | C16 | C17 | 72.6° | 89.7° |
C14 | C15 | C16 | H17 | 120.0° | 120.0° |
C14 | C15 | C16 | H18 | 120.0° | 120.0° |
C14 | C15 | C16 | C21 | 106.4° | 90.0° |
C15 | C14 | C22 | H14 | 44.6° | 57.3° |
C14 | C15 | H17 | H18 | 119.8° | 120.0° |
C15 | C14 | N2 | H24 | 59.3° | 60.0° |
C15 | C14 | N2 | H25 | 179.2° | 64.0° |
N2 | C14 | C15 | C16 | 60.9° | 65.0° |
N2 | C14 | C22 | H14 | 166.9° | 177.3° |
N2 | C14 | C15 | H17 | 59.1° | 55.0° |
N2 | C14 | C15 | H18 | 179.0° | 175.0° |
C14 | N2 | H24 | H25 | 120.0° | 124.0° |
C18 | C17 | C16 | H19 | 180.0° | 179.9° |
C18 | C17 | C16 | C15 | 178.9° | 179.9° |
C17 | C18 | C19 | H20 | 180.0° | 179.9° |
C18 | C17 | C16 | C21 | 2.1° | 0.3° |
C17 | C18 | C19 | C20 | 2.1° | 0.1° |
C17 | C18 | C19 | H21 | 177.9° | 180.0° |
C17 | C16 | C15 | C21 | 179.0° | 179.7° |
C16 | C17 | C18 | C19 | 3.4° | 0.1° |
C17 | C16 | C21 | C20 | 0.5° | 0.5° |
C17 | C16 | C15 | H17 | 167.4° | 150.3° |
C17 | C16 | C15 | H18 | 47.4° | 30.3° |
C16 | C17 | C18 | H20 | 176.7° | 180.0° |
C17 | C16 | C21 | H23 | 179.5° | 179.8° |
C15 | C16 | C21 | C20 | 178.5° | 179.7° |
C16 | C15 | C14 | H16 | 57.1° | 55.0° |
C16 | C15 | H17 | H18 | 119.8° | 120.0° |
C15 | C16 | C17 | H19 | 1.1° | 0.0° |
C15 | C16 | C21 | H23 | 1.5° | 0.0° |
C18 | C19 | C20 | H21 | 180.0° | 179.9° |
C18 | C19 | C20 | C21 | 0.4° | 0.3° |
C19 | C18 | C17 | H19 | 176.6° | 180.0° |
C18 | C19 | C20 | H22 | 179.6° | 180.0° |
C16 | C21 | C20 | C19 | 1.7° | 0.5° |
C16 | C21 | C20 | H23 | 180.0° | 179.7° |
C21 | C16 | C15 | H17 | 13.6° | 30.0° |
C21 | C16 | C15 | H18 | 133.6° | 150.0° |
C21 | C16 | C17 | H19 | 177.9° | 179.8° |
C16 | C21 | C20 | H22 | 178.3° | 179.8° |
C19 | C20 | C21 | H22 | 180.0° | 179.7° |
C20 | C19 | C18 | H20 | 177.9° | 180.0° |
C19 | C20 | C21 | H23 | 178.3° | 179.8° |
C21 | C20 | C19 | H21 | 179.6° | 179.8° |
H1 | C27 | C28 | H2 | 1.3° | 0.3° |
H2 | C28 | C29 | H3 | 0.5° | 0.0° |
H3 | C29 | C30 | H4 | 0.2° | 0.1° |
H4 | C30 | C31 | H5 | 0.1° | 0.0° |
H6 | C25 | C24 | H8 | 108.5° | 175.0° |
H7 | C25 | C24 | H8 | 11.6° | 65.0° |
H8 | C24 | O5 | H9 | 64.4° | 180.0° |
H8 | C24 | C23 | H10 | 154.1° | 180.0° |
H10 | C23 | N3 | H11 | 59.1° | 171.8° |
H10 | C23 | N3 | H12 | 60.9° | 47.9° |
H10 | C23 | C22 | H14 | 87.3° | 61.0° |
H14 | C22 | O4 | H15 | 61.3° | 180.0° |
H14 | C22 | C14 | H16 | 75.2° | 62.7° |
H16 | C14 | C15 | H17 | 177.1° | 175.0° |
H16 | C14 | C15 | H18 | 63.0° | 65.0° |
H16 | C14 | N2 | H24 | 60.4° | 180.0° |
H16 | C14 | N2 | H25 | 59.6° | 56.0° |
H19 | C17 | C18 | H20 | 3.4° | 0.1° |
H20 | C18 | C19 | H21 | 2.1° | 0.1° |
H21 | C19 | C20 | H22 | 0.4° | 0.1° |
H22 | C20 | C21 | H23 | 1.7° | 0.1° |