9YI
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O7 | C6 | sing | 1.34Å | 1.41Å | |
O24 | C9 | doub | 1.22Å | 1.19Å | |
C23 | C15 | sing | 1.51Å | 1.52Å | |
C6 | C5 | doub | 1.38Å | 1.33Å | |
C6 | C1 | sing | 1.50Å | 1.54Å | |
C9 | C5 | sing | 1.47Å | 1.56Å | |
C9 | C10 | sing | 1.48Å | 1.55Å | |
C5 | C4 | sing | 1.47Å | 1.53Å | |
C1 | C2 | sing | 1.53Å | 1.51Å | |
O20 | C16 | doub | 1.22Å | 1.19Å | |
C15 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
C15 | C14 | sing | 1.39Å | 1.42Å | Aromatic |
C10 | C11 | sing | 1.40Å | 1.37Å | Aromatic |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C16 | C14 | sing | 1.47Å | 1.41Å | |
C16 | N18 | sing | 1.35Å | 1.35Å | |
C14 | C13 | doub | 1.41Å | 1.38Å | Aromatic |
C4 | O8 | doub | 1.21Å | 1.19Å | |
C4 | C3 | sing | 1.51Å | 1.53Å | |
C11 | C12 | doub | 1.37Å | 1.39Å | Aromatic |
C25 | N18 | sing | 1.47Å | 1.51Å | |
C25 | C26 | sing | 1.53Å | 1.56Å | |
N18 | C19 | sing | 1.34Å | 1.37Å | |
C13 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
C13 | N17 | sing | 1.38Å | 1.33Å | |
C31 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
C31 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
C32 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
C30 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
C19 | N17 | sing | 1.34Å | 1.36Å | |
C19 | O21 | doub | 1.22Å | 1.19Å | |
C27 | C26 | sing | 1.51Å | 1.55Å | |
C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
N17 | C22 | sing | 1.47Å | 1.45Å | |
C29 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
C22 | H1 | sing | 1.09Å | 1.10Å | |
C22 | H2 | sing | 1.09Å | 1.10Å | |
C22 | H3 | sing | 1.09Å | 1.10Å | |
C26 | H4 | sing | 1.09Å | 1.10Å | |
C26 | H5 | sing | 1.09Å | 1.10Å | |
C28 | H6 | sing | 1.08Å | 1.08Å | |
C1 | H7 | sing | 1.09Å | 1.10Å | |
C1 | H8 | sing | 1.09Å | 1.10Å | |
C2 | H9 | sing | 1.09Å | 1.10Å | |
C2 | H10 | sing | 1.09Å | 1.10Å | |
C3 | H11 | sing | 1.09Å | 1.10Å | |
C3 | H12 | sing | 1.09Å | 1.10Å | |
C11 | H15 | sing | 1.08Å | 1.08Å | |
C12 | H16 | sing | 1.08Å | 1.08Å | |
C23 | H17 | sing | 1.09Å | 1.10Å | |
C23 | H18 | sing | 1.09Å | 1.10Å | |
C23 | H19 | sing | 1.09Å | 1.10Å | |
C25 | H20 | sing | 1.09Å | 1.10Å | |
C25 | H21 | sing | 1.09Å | 1.10Å | |
C29 | H22 | sing | 1.08Å | 1.08Å | |
C30 | H23 | sing | 1.08Å | 1.08Å | |
C31 | H24 | sing | 1.08Å | 1.08Å | |
C32 | H25 | sing | 1.08Å | 1.08Å | |
O7 | H26 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O7 | C6 | C5 | 120.1° | 118.7° |
O7 | C6 | C1 | 117.8° | 118.7° |
C6 | O7 | H26 | 109.5° | 117.0° |
O24 | C9 | C5 | 121.9° | 120.0° |
O24 | C9 | C10 | 116.7° | 120.0° |
C23 | C15 | C10 | 115.3° | 120.4° |
C23 | C15 | C14 | 125.0° | 120.4° |
C15 | C23 | H17 | 109.5° | 109.5° |
C15 | C23 | H18 | 109.5° | 109.5° |
C15 | C23 | H19 | 109.5° | 109.5° |
C5 | C6 | C1 | 122.1° | 122.6° |
C6 | C5 | C9 | 117.9° | 120.0° |
C6 | C5 | C4 | 119.2° | 120.0° |
C6 | C1 | C2 | 112.2° | 111.1° |
C6 | C1 | H7 | 108.8° | 109.1° |
C6 | C1 | H8 | 108.8° | 109.1° |
C5 | C9 | C10 | 121.4° | 120.0° |
C9 | C5 | C4 | 118.8° | 120.0° |
C9 | C10 | C15 | 120.1° | 119.9° |
C9 | C10 | C11 | 118.1° | 120.0° |
C5 | C4 | O8 | 121.7° | 121.2° |
C5 | C4 | C3 | 119.4° | 117.7° |
C1 | C2 | C3 | 110.8° | 109.3° |
C2 | C1 | H7 | 108.8° | 109.2° |
C2 | C1 | H8 | 108.8° | 109.1° |
C1 | C2 | H9 | 109.1° | 109.5° |
C1 | C2 | H10 | 109.1° | 109.5° |
O20 | C16 | C14 | 122.9° | 120.9° |
O20 | C16 | N18 | 117.0° | 120.9° |
C10 | C15 | C14 | 119.7° | 119.2° |
C15 | C10 | C11 | 121.8° | 120.1° |
C15 | C14 | C16 | 124.7° | 121.6° |
C15 | C14 | C13 | 117.6° | 120.1° |
C10 | C11 | C12 | 119.1° | 120.6° |
C10 | C11 | H15 | 120.4° | 119.7° |
C2 | C3 | C4 | 108.6° | 107.5° |
C3 | C2 | H9 | 109.2° | 109.5° |
C3 | C2 | H10 | 109.2° | 109.5° |
C2 | C3 | H11 | 109.7° | 109.8° |
C2 | C3 | H12 | 109.7° | 109.9° |
C14 | C16 | N18 | 120.1° | 118.2° |
C16 | C14 | C13 | 117.8° | 118.3° |
C16 | N18 | C25 | 120.3° | 119.4° |
C16 | N18 | C19 | 120.2° | 121.2° |
C14 | C13 | C12 | 122.1° | 119.9° |
C14 | C13 | N17 | 121.5° | 118.7° |
O8 | C4 | C3 | 118.9° | 121.1° |
C4 | C3 | H11 | 109.7° | 109.8° |
C4 | C3 | H12 | 109.7° | 110.0° |
C11 | C12 | C13 | 119.8° | 120.1° |
C12 | C11 | H15 | 120.4° | 119.7° |
C11 | C12 | H16 | 120.1° | 119.9° |
N18 | C25 | C26 | 108.9° | 109.5° |
C25 | N18 | C19 | 119.5° | 119.4° |
N18 | C25 | H20 | 109.6° | 109.4° |
N18 | C25 | H21 | 109.6° | 109.4° |
C25 | C26 | C27 | 110.9° | 109.5° |
C25 | C26 | H4 | 109.1° | 109.5° |
C25 | C26 | H5 | 109.1° | 109.4° |
C26 | C25 | H20 | 109.6° | 109.5° |
C26 | C25 | H21 | 109.6° | 109.5° |
N18 | C19 | N17 | 120.0° | 122.9° |
N18 | C19 | O21 | 121.4° | 118.6° |
C12 | C13 | N17 | 116.4° | 121.4° |
C13 | C12 | H16 | 120.1° | 120.0° |
C13 | N17 | C19 | 120.4° | 120.8° |
C13 | N17 | C22 | 119.9° | 119.6° |
C32 | C31 | C30 | 119.9° | 120.0° |
C31 | C32 | C27 | 120.2° | 120.0° |
C32 | C31 | H24 | 120.1° | 120.0° |
C31 | C32 | H25 | 119.9° | 120.0° |
C31 | C30 | C29 | 120.1° | 120.0° |
C31 | C30 | H23 | 120.0° | 120.0° |
C30 | C31 | H24 | 120.1° | 120.0° |
C32 | C27 | C26 | 119.9° | 120.0° |
C32 | C27 | C28 | 119.8° | 120.0° |
C27 | C32 | H25 | 119.9° | 120.0° |
C30 | C29 | C28 | 119.9° | 120.1° |
C30 | C29 | H22 | 120.0° | 119.9° |
C29 | C30 | H23 | 119.9° | 120.0° |
N17 | C19 | O21 | 118.7° | 118.5° |
C19 | N17 | C22 | 119.6° | 119.6° |
C26 | C27 | C28 | 120.2° | 120.0° |
C27 | C26 | H4 | 109.1° | 109.5° |
C27 | C26 | H5 | 109.1° | 109.5° |
C27 | C28 | C29 | 120.1° | 120.0° |
C27 | C28 | H6 | 120.0° | 119.9° |
N17 | C22 | H1 | 109.5° | 109.5° |
N17 | C22 | H2 | 109.5° | 109.5° |
N17 | C22 | H3 | 109.5° | 109.5° |
C29 | C28 | H6 | 120.0° | 120.1° |
C28 | C29 | H22 | 120.0° | 120.0° |
H1 | C22 | H2 | 109.5° | 109.5° |
H1 | C22 | H3 | 109.5° | 109.5° |
H2 | C22 | H3 | 109.5° | 109.4° |
H4 | C26 | H5 | 109.4° | 109.5° |
H7 | C1 | H8 | 109.5° | 109.2° |
H9 | C2 | H10 | 109.5° | 109.6° |
H11 | C3 | H12 | 109.5° | 109.9° |
H17 | C23 | H18 | 109.5° | 109.5° |
H17 | C23 | H19 | 109.5° | 109.5° |
H18 | C23 | H19 | 109.4° | 109.4° |
H20 | C25 | H21 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O7 | C6 | C5 | C1 | 176.7° | 180.0° |
O7 | C6 | C5 | C9 | 23.5° | 0.5° |
O7 | C6 | C5 | C4 | 179.3° | 179.4° |
O7 | C6 | C1 | C2 | 153.4° | 158.0° |
O7 | C6 | C1 | H7 | 33.0° | 37.6° |
O7 | C6 | C1 | H8 | 86.2° | 81.7° |
O24 | C9 | C5 | C6 | 22.3° | 66.1° |
O24 | C9 | C5 | C10 | 178.4° | 179.9° |
O24 | C9 | C5 | C4 | 179.6° | 113.9° |
O24 | C9 | C10 | C15 | 89.0° | 5.5° |
O24 | C9 | C10 | C11 | 90.4° | 174.9° |
C23 | C15 | C10 | C9 | 1.0° | 0.3° |
C23 | C15 | C10 | C14 | 179.9° | 180.0° |
C23 | C15 | C10 | C11 | 179.7° | 180.0° |
C23 | C15 | C14 | C16 | 0.4° | 0.0° |
C23 | C15 | C14 | C13 | 179.9° | 180.0° |
C15 | C23 | H17 | H18 | 120.0° | 120.0° |
C15 | C23 | H17 | H19 | 120.0° | 120.0° |
C15 | C23 | H18 | H19 | 120.0° | 120.0° |
C6 | C5 | C9 | C4 | 157.3° | 180.0° |
C6 | C5 | C9 | C10 | 156.1° | 113.9° |
C5 | C6 | C1 | C2 | 23.4° | 22.0° |
C6 | C5 | C4 | O8 | 176.0° | 168.2° |
C6 | C5 | C4 | C3 | 2.9° | 11.8° |
C5 | C6 | C1 | H7 | 143.8° | 142.4° |
C5 | C6 | C1 | H8 | 97.0° | 98.3° |
C5 | C6 | O7 | H26 | 13.4° | 1.2° |
C1 | C6 | C5 | C9 | 159.8° | 179.5° |
C1 | C6 | C5 | C4 | 2.6° | 0.6° |
C6 | C1 | C2 | H7 | 120.4° | 120.4° |
C6 | C1 | C2 | H8 | 120.4° | 120.3° |
C6 | C1 | C2 | C3 | 54.4° | 53.4° |
C6 | C1 | H7 | H8 | 118.8° | 119.2° |
C6 | C1 | C2 | H9 | 65.8° | 173.3° |
C6 | C1 | C2 | H10 | 174.6° | 66.5° |
C1 | C6 | O7 | H26 | 169.8° | 178.8° |
C5 | C9 | C10 | C15 | 92.5° | 174.6° |
C5 | C9 | C10 | C11 | 88.1° | 5.1° |
C9 | C5 | C4 | O8 | 27.0° | 11.7° |
C9 | C5 | C4 | C3 | 154.1° | 168.2° |
C10 | C9 | C5 | C4 | 1.2° | 66.2° |
C9 | C10 | C15 | C11 | 179.3° | 179.7° |
C9 | C10 | C15 | C14 | 179.1° | 179.7° |
C9 | C10 | C11 | C12 | 179.1° | 179.7° |
C9 | C10 | C11 | H15 | 0.9° | 0.3° |
C5 | C4 | C3 | C2 | 33.0° | 42.7° |
C5 | C4 | O8 | C3 | 178.9° | 179.9° |
C5 | C4 | C3 | H11 | 152.8° | 76.7° |
C5 | C4 | C3 | H12 | 86.9° | 162.3° |
C1 | C2 | C3 | H9 | 120.2° | 119.9° |
C1 | C2 | C3 | H10 | 120.2° | 119.9° |
C1 | C2 | C3 | C4 | 58.0° | 63.2° |
C2 | C1 | H7 | H8 | 118.7° | 119.2° |
C1 | C2 | H9 | H10 | 119.4° | 120.1° |
C1 | C2 | C3 | H11 | 177.9° | 56.2° |
C1 | C2 | C3 | H12 | 61.8° | 177.1° |
O20 | C16 | C14 | C15 | 0.8° | 0.0° |
O20 | C16 | C14 | N18 | 179.6° | 180.0° |
O20 | C16 | C14 | C13 | 179.5° | 180.0° |
O20 | C16 | N18 | C25 | 0.2° | 0.0° |
O20 | C16 | N18 | C19 | 179.5° | 180.0° |
C10 | C15 | C14 | C16 | 179.7° | 180.0° |
C10 | C15 | C14 | C13 | 0.0° | 0.0° |
C15 | C10 | C11 | C12 | 0.3° | 0.0° |
C15 | C10 | C11 | H15 | 179.8° | 180.0° |
C10 | C15 | C23 | H17 | 90.0° | 86.2° |
C10 | C15 | C23 | H18 | 150.0° | 153.7° |
C10 | C15 | C23 | H19 | 30.1° | 33.8° |
C14 | C15 | C10 | C11 | 0.2° | 0.0° |
C15 | C14 | C16 | C13 | 179.7° | 180.0° |
C15 | C14 | C16 | N18 | 179.5° | 180.0° |
C15 | C14 | C13 | C12 | 0.1° | 0.0° |
C15 | C14 | C13 | N17 | 179.9° | 180.0° |
C14 | C15 | C23 | H17 | 90.0° | 93.8° |
C14 | C15 | C23 | H18 | 30.1° | 26.2° |
C14 | C15 | C23 | H19 | 150.0° | 146.2° |
C10 | C11 | C12 | H15 | 180.0° | 180.0° |
C10 | C11 | C12 | C13 | 0.1° | 0.1° |
C10 | C11 | C12 | H16 | 179.9° | 180.0° |
C2 | C3 | C4 | O8 | 146.0° | 137.4° |
C2 | C3 | C4 | H11 | 119.9° | 119.4° |
C2 | C3 | C4 | H12 | 119.9° | 119.6° |
C3 | C2 | C1 | H7 | 174.8° | 173.8° |
C3 | C2 | C1 | H8 | 66.0° | 66.9° |
C3 | C2 | H9 | H10 | 119.5° | 120.1° |
C2 | C3 | H11 | H12 | 120.4° | 120.9° |
C14 | C16 | N18 | C25 | 179.9° | 180.0° |
C14 | C16 | N18 | C19 | 0.2° | 0.0° |
C16 | C14 | C13 | C12 | 179.9° | 180.0° |
C16 | C14 | C13 | N17 | 0.1° | 0.1° |
N18 | C16 | C14 | C13 | 0.1° | 0.0° |
C16 | N18 | C25 | C19 | 179.7° | 179.9° |
C16 | N18 | C25 | C26 | 104.3° | 89.9° |
C16 | N18 | C19 | N17 | 0.1° | 0.0° |
C16 | N18 | C19 | O21 | 179.9° | 179.9° |
C16 | N18 | C25 | H20 | 135.9° | 30.1° |
C16 | N18 | C25 | H21 | 15.7° | 150.0° |
C14 | C13 | C12 | C11 | 0.1° | 0.1° |
C14 | C13 | C12 | N17 | 180.0° | 179.9° |
C14 | C13 | N17 | C19 | 0.4° | 0.1° |
C14 | C13 | N17 | C22 | 179.8° | 180.0° |
C14 | C13 | C12 | H16 | 179.9° | 180.0° |
O8 | C4 | C3 | H11 | 26.1° | 103.2° |
O8 | C4 | C3 | H12 | 94.1° | 17.8° |
C4 | C3 | C2 | H9 | 62.1° | 176.9° |
C4 | C3 | C2 | H10 | 178.2° | 56.7° |
C4 | C3 | H11 | H12 | 120.4° | 121.1° |
C11 | C12 | C13 | H16 | 180.0° | 179.9° |
C11 | C12 | C13 | N17 | 179.9° | 180.0° |
N18 | C25 | C26 | H20 | 119.9° | 120.0° |
N18 | C25 | C26 | H21 | 119.9° | 120.0° |
C25 | N18 | C19 | N17 | 179.6° | 179.9° |
C25 | N18 | C19 | O21 | 0.4° | 0.0° |
N18 | C25 | C26 | C27 | 179.6° | 180.0° |
N18 | C25 | C26 | H4 | 59.4° | 60.0° |
N18 | C25 | C26 | H5 | 60.2° | 60.0° |
N18 | C25 | H20 | H21 | 120.3° | 119.9° |
C26 | C25 | N18 | C19 | 75.4° | 90.0° |
C25 | C26 | C27 | C32 | 91.8° | 90.0° |
C25 | C26 | C27 | H4 | 120.2° | 120.0° |
C25 | C26 | C27 | H5 | 120.2° | 120.0° |
C25 | C26 | C27 | C28 | 88.8° | 90.0° |
C25 | C26 | H4 | H5 | 119.4° | 120.0° |
C26 | C25 | H20 | H21 | 120.2° | 120.1° |
N18 | C19 | N17 | C13 | 0.4° | 0.1° |
N18 | C19 | N17 | O21 | 180.0° | 179.9° |
N18 | C19 | N17 | C22 | 179.7° | 180.0° |
C19 | N18 | C25 | H20 | 44.4° | 150.0° |
C19 | N18 | C25 | H21 | 164.6° | 30.1° |
C12 | C13 | N17 | C19 | 179.6° | 180.0° |
C12 | C13 | N17 | C22 | 0.2° | 0.1° |
C13 | C12 | C11 | H15 | 179.9° | 180.0° |
C13 | N17 | C19 | C22 | 179.4° | 179.9° |
C13 | N17 | C19 | O21 | 179.6° | 180.0° |
C13 | N17 | C22 | H1 | 180.0° | 90.0° |
C13 | N17 | C22 | H2 | 60.0° | 150.0° |
C13 | N17 | C22 | H3 | 60.0° | 30.1° |
N17 | C13 | C12 | H16 | 0.1° | 0.1° |
C32 | C31 | C30 | H24 | 180.0° | 179.6° |
C31 | C32 | C27 | H25 | 180.0° | 179.7° |
C32 | C31 | C30 | C29 | 0.1° | 0.4° |
C31 | C32 | C27 | C26 | 179.8° | 180.0° |
C31 | C32 | C27 | C28 | 0.3° | 0.0° |
C32 | C31 | C30 | H23 | 179.9° | 179.7° |
C30 | C31 | C32 | C27 | 0.2° | 0.4° |
C31 | C30 | C29 | H23 | 180.0° | 179.9° |
C31 | C30 | C29 | C28 | 0.0° | 0.1° |
C31 | C30 | C29 | H22 | 180.0° | 179.9° |
C30 | C31 | C32 | H25 | 179.8° | 180.0° |
C32 | C27 | C26 | C28 | 179.5° | 180.0° |
C32 | C27 | C28 | C29 | 0.2° | 0.3° |
C32 | C27 | C26 | H4 | 28.5° | 150.0° |
C32 | C27 | C26 | H5 | 148.0° | 30.0° |
C32 | C27 | C28 | H6 | 179.8° | 180.0° |
C27 | C32 | C31 | H24 | 179.8° | 180.0° |
C30 | C29 | C28 | C27 | 0.0° | 0.2° |
C30 | C29 | C28 | H22 | 180.0° | 180.0° |
C30 | C29 | C28 | H6 | 180.0° | 180.0° |
C29 | C30 | C31 | H24 | 179.9° | 180.0° |
C19 | N17 | C22 | H1 | 0.7° | 89.9° |
C19 | N17 | C22 | H2 | 120.6° | 30.1° |
C19 | N17 | C22 | H3 | 119.4° | 150.0° |
O21 | C19 | N17 | C22 | 0.3° | 0.1° |
C26 | C27 | C28 | C29 | 179.7° | 179.7° |
C27 | C26 | H4 | H5 | 119.3° | 120.0° |
C26 | C27 | C28 | H6 | 0.3° | 0.0° |
C27 | C26 | C25 | H20 | 60.5° | 60.0° |
C27 | C26 | C25 | H21 | 59.7° | 60.0° |
C26 | C27 | C32 | H25 | 0.3° | 0.3° |
C27 | C28 | C29 | H6 | 180.0° | 179.8° |
C28 | C27 | C26 | H4 | 151.0° | 30.0° |
C28 | C27 | C26 | H5 | 31.5° | 150.0° |
C27 | C28 | C29 | H22 | 180.0° | 179.8° |
C28 | C27 | C32 | H25 | 179.7° | 179.7° |
N17 | C22 | H1 | H2 | 120.0° | 120.0° |
N17 | C22 | H1 | H3 | 120.0° | 120.0° |
N17 | C22 | H2 | H3 | 120.0° | 120.0° |
C28 | C29 | C30 | H23 | 180.0° | 180.0° |
H1 | C22 | H2 | H3 | 120.0° | 120.0° |
H4 | C26 | C25 | H20 | 179.3° | 60.0° |
H4 | C26 | C25 | H21 | 60.5° | 179.9° |
H5 | C26 | C25 | H20 | 59.7° | 180.0° |
H5 | C26 | C25 | H21 | 179.9° | 60.0° |
H6 | C28 | C29 | H22 | 0.0° | 0.0° |
H7 | C1 | C2 | H9 | 54.6° | 66.3° |
H7 | C1 | C2 | H10 | 65.0° | 53.9° |
H8 | C1 | C2 | H9 | 173.8° | 53.0° |
H8 | C1 | C2 | H10 | 54.2° | 173.2° |
H9 | C2 | C3 | H11 | 57.7° | 63.7° |
H9 | C2 | C3 | H12 | 178.0° | 57.2° |
H10 | C2 | C3 | H11 | 61.9° | 176.2° |
H10 | C2 | C3 | H12 | 58.3° | 62.9° |
H15 | C11 | C12 | H16 | 0.1° | 0.1° |
H17 | C23 | H18 | H19 | 120.0° | 120.0° |
H22 | C29 | C30 | H23 | 0.0° | 0.0° |
H23 | C30 | C31 | H24 | 0.1° | 0.1° |
H24 | C31 | C32 | H25 | 0.2° | 0.4° |