I27
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N21 | C30 | sing | 1.47Å | 1.49Å | |
N21 | C20 | sing | 1.47Å | 1.49Å | |
C30 | C31 | sing | 1.53Å | 1.54Å | |
C31 | C10 | sing | 1.53Å | 1.57Å | |
C20 | C19 | sing | 1.53Å | 1.53Å | |
C13 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
C13 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
C10 | C19 | sing | 1.53Å | 1.57Å | |
C10 | C11 | sing | 1.53Å | 1.57Å | |
C10 | C8 | sing | 1.51Å | 1.56Å | |
C11 | C12 | sing | 1.51Å | 1.57Å | |
C12 | C18 | doub | 1.38Å | 1.43Å | Aromatic |
O4 | C3 | doub | 1.21Å | 1.25Å | |
C15 | CL1 | sing | 1.74Å | 1.79Å | |
C15 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
C7 | C8 | sing | 1.42Å | 1.50Å | |
C7 | C5 | doub | 1.36Å | 1.35Å | |
C8 | O9 | doub | 1.21Å | 1.20Å | |
C18 | C17 | sing | 1.38Å | 1.43Å | Aromatic |
C3 | C5 | sing | 1.48Å | 1.50Å | |
C3 | O2 | sing | 1.35Å | 1.35Å | |
C5 | O6 | sing | 1.35Å | 1.34Å | |
O2 | C1 | sing | 1.45Å | 1.38Å | |
C11 | H1 | sing | 1.09Å | 1.10Å | |
C11 | H2 | sing | 1.09Å | 1.10Å | |
C13 | H3 | sing | 1.08Å | 1.08Å | |
C14 | H4 | sing | 1.08Å | 1.08Å | |
C17 | H5 | sing | 1.08Å | 1.08Å | |
C18 | H6 | sing | 1.08Å | 1.08Å | |
C19 | H7 | sing | 1.09Å | 1.10Å | |
C19 | H8 | sing | 1.09Å | 1.10Å | |
C20 | H9 | sing | 1.09Å | 1.10Å | |
C20 | H10 | sing | 1.09Å | 1.10Å | |
C31 | H11 | sing | 1.09Å | 1.10Å | |
C31 | H12 | sing | 1.09Å | 1.10Å | |
C1 | H13 | sing | 1.09Å | 1.10Å | |
C1 | H14 | sing | 1.09Å | 1.10Å | |
C1 | H15 | sing | 1.09Å | 1.10Å | |
C7 | H16 | sing | 1.08Å | 1.08Å | |
C30 | H17 | sing | 1.09Å | 1.10Å | |
C30 | H18 | sing | 1.09Å | 1.10Å | |
O6 | H21 | sing | 0.97Å | 0.95Å | |
N21 | C22 | sing | 1.47Å | 107.85Å | |
C22 | C23 | sing | 1.51Å | 0.00Å | |
C23 | C24 | sing | 1.38Å | 0.00Å | Aromatic |
C24 | C25 | doub | 1.38Å | 0.00Å | Aromatic |
C25 | C26 | sing | 1.38Å | 0.00Å | Aromatic |
C26 | C27 | doub | 1.38Å | 0.00Å | Aromatic |
C27 | C28 | sing | 1.38Å | 0.00Å | Aromatic |
C28 | C23 | doub | 1.38Å | 0.00Å | Aromatic |
C27 | CL2 | sing | 1.74Å | 0.00Å | |
C22 | H19 | sing | 1.09Å | 0.00Å | |
C22 | H20 | sing | 1.09Å | 0.00Å | |
C24 | H23 | sing | 1.08Å | 0.00Å | |
C25 | H25 | sing | 1.08Å | 0.00Å | |
C26 | H27 | sing | 1.08Å | 0.00Å | |
C28 | H30 | sing | 1.08Å | 0.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C30 | N21 | C20 | 115.2° | 111.2° |
N21 | C30 | C31 | 114.0° | 109.6° |
N21 | C30 | H17 | 108.3° | 109.5° |
N21 | C30 | H18 | 108.3° | 109.5° |
C30 | N21 | C22 | 96.6° | 111.0° |
N21 | C20 | C19 | 114.0° | 109.5° |
N21 | C20 | H9 | 108.3° | 109.4° |
N21 | C20 | H10 | 108.4° | 109.5° |
C20 | N21 | C22 | 94.5° | 111.0° |
C30 | C31 | C10 | 114.2° | 109.3° |
C30 | C31 | H11 | 108.3° | 109.5° |
C30 | C31 | H12 | 108.3° | 109.5° |
C31 | C30 | H17 | 108.3° | 109.5° |
C31 | C30 | H18 | 108.3° | 109.4° |
C31 | C10 | C19 | 110.3° | 109.1° |
C31 | C10 | C11 | 112.4° | 109.5° |
C31 | C10 | C8 | 107.1° | 109.6° |
C10 | C31 | H11 | 108.3° | 109.5° |
C10 | C31 | H12 | 108.2° | 109.5° |
C20 | C19 | C10 | 114.2° | 109.3° |
C20 | C19 | H7 | 108.3° | 109.5° |
C20 | C19 | H8 | 108.3° | 109.5° |
C19 | C20 | H9 | 108.3° | 109.5° |
C19 | C20 | H10 | 108.3° | 109.5° |
C14 | C13 | C12 | 122.8° | 120.0° |
C13 | C14 | C15 | 118.0° | 120.0° |
C14 | C13 | H3 | 118.6° | 120.0° |
C13 | C14 | H4 | 121.0° | 120.0° |
C13 | C12 | C11 | 120.6° | 120.0° |
C13 | C12 | C18 | 116.4° | 120.0° |
C12 | C13 | H3 | 118.6° | 120.0° |
C14 | C15 | CL1 | 117.2° | 120.0° |
C14 | C15 | C17 | 123.4° | 120.0° |
C15 | C14 | H4 | 121.0° | 120.0° |
C19 | C10 | C11 | 106.4° | 109.5° |
C19 | C10 | C8 | 110.8° | 109.6° |
C10 | C19 | H7 | 108.3° | 109.5° |
C10 | C19 | H8 | 108.3° | 109.5° |
C11 | C10 | C8 | 109.7° | 109.5° |
C10 | C11 | C12 | 116.0° | 109.5° |
C10 | C11 | H1 | 107.8° | 109.5° |
C10 | C11 | H2 | 107.8° | 109.5° |
C10 | C8 | C7 | 122.2° | 120.0° |
C10 | C8 | O9 | 118.8° | 120.0° |
C11 | C12 | C18 | 123.0° | 120.0° |
C12 | C11 | H1 | 107.8° | 109.4° |
C12 | C11 | H2 | 107.8° | 109.5° |
C12 | C18 | C17 | 121.9° | 120.0° |
C12 | C18 | H6 | 119.0° | 120.0° |
O4 | C3 | C5 | 120.6° | 120.0° |
O4 | C3 | O2 | 116.1° | 120.0° |
CL1 | C15 | C17 | 119.4° | 120.0° |
C15 | C17 | C18 | 117.5° | 120.0° |
C15 | C17 | H5 | 121.3° | 120.0° |
C8 | C7 | C5 | 129.6° | 120.0° |
C7 | C8 | O9 | 118.5° | 120.0° |
C8 | C7 | H16 | 115.2° | 120.0° |
C7 | C5 | C3 | 120.4° | 120.0° |
C7 | C5 | O6 | 122.4° | 120.0° |
C5 | C7 | H16 | 115.2° | 120.0° |
C18 | C17 | H5 | 121.3° | 120.0° |
C17 | C18 | H6 | 119.0° | 120.0° |
C5 | C3 | O2 | 123.2° | 120.0° |
C3 | C5 | O6 | 117.2° | 120.0° |
C3 | O2 | C1 | 119.2° | 117.0° |
C5 | O6 | H21 | 109.5° | 114.0° |
O2 | C1 | H13 | 109.5° | 109.4° |
O2 | C1 | H14 | 109.4° | 109.5° |
O2 | C1 | H15 | 109.4° | 109.5° |
H1 | C11 | H2 | 109.5° | 109.5° |
H7 | C19 | H8 | 109.5° | 109.5° |
H9 | C20 | H10 | 109.5° | 109.5° |
H11 | C31 | H12 | 109.5° | 109.5° |
H13 | C1 | H14 | 109.4° | 109.5° |
H13 | C1 | H15 | 109.5° | 109.4° |
H14 | C1 | H15 | 109.5° | 109.5° |
H17 | C30 | H18 | 109.5° | 109.4° |
N21 | C22 | C23 | 90.0° | 109.5° |
N21 | C22 | H19 | 90.0° | 109.4° |
N21 | C22 | H20 | 90.0° | 109.4° |
C22 | C23 | C24 | 90.0° | 120.0° |
C22 | C23 | C28 | 90.0° | 120.0° |
C23 | C22 | H19 | 90.0° | 109.5° |
C23 | C22 | H20 | 90.0° | 109.5° |
C23 | C24 | C25 | 90.0° | 120.1° |
C24 | C23 | C28 | 90.0° | 120.0° |
C23 | C24 | H23 | 90.0° | 120.0° |
C24 | C25 | C26 | 90.0° | 120.0° |
C25 | C24 | H23 | 90.0° | 119.9° |
C24 | C25 | H25 | 90.0° | 120.1° |
C25 | C26 | C27 | 90.0° | 120.0° |
C26 | C25 | H25 | 90.0° | 120.0° |
C25 | C26 | H27 | 90.0° | 120.0° |
C26 | C27 | C28 | 90.0° | 119.9° |
C26 | C27 | CL2 | 90.0° | 120.0° |
C27 | C26 | H27 | 90.0° | 120.0° |
C27 | C28 | C23 | 90.0° | 120.0° |
C28 | C27 | CL2 | 90.0° | 120.0° |
C27 | C28 | H30 | 90.0° | 120.0° |
C23 | C28 | H30 | 90.0° | 120.0° |
H19 | C22 | H20 | 90.0° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C30 | N21 | C20 | C22 | 99.4° | 124.1° |
N21 | C30 | C31 | H17 | 120.7° | 120.0° |
N21 | C30 | C31 | H18 | 120.7° | 120.0° |
N21 | C30 | C31 | C10 | 55.6° | 59.2° |
C30 | N21 | C20 | C19 | 21.5° | 61.7° |
C30 | N21 | C20 | H9 | 142.2° | 58.3° |
C30 | N21 | C20 | H10 | 99.1° | 178.3° |
N21 | C30 | C31 | H11 | 65.1° | 60.8° |
N21 | C30 | C31 | H12 | 176.3° | 179.2° |
N21 | C30 | H17 | H18 | 117.9° | 120.0° |
C30 | N21 | C22 | C23 | 90.0° | 170.0° |
C30 | N21 | C22 | H19 | 90.0° | 50.0° |
C30 | N21 | C22 | H20 | 90.0° | 70.0° |
C20 | N21 | C30 | C31 | 32.6° | 61.7° |
N21 | C20 | C19 | H9 | 120.7° | 120.0° |
N21 | C20 | C19 | H10 | 120.7° | 120.0° |
N21 | C20 | C19 | C10 | 56.3° | 59.1° |
N21 | C20 | C19 | H7 | 64.4° | 179.1° |
N21 | C20 | C19 | H8 | 177.0° | 60.8° |
N21 | C20 | H9 | H10 | 118.0° | 120.0° |
C20 | N21 | C30 | H17 | 153.3° | 178.2° |
C20 | N21 | C30 | H18 | 88.1° | 58.3° |
C20 | N21 | C22 | C23 | 90.0° | 65.8° |
C20 | N21 | C22 | H19 | 90.0° | 174.2° |
C20 | N21 | C22 | H20 | 90.0° | 54.2° |
C30 | C31 | C10 | H11 | 120.7° | 120.0° |
C30 | C31 | C10 | H12 | 120.7° | 120.0° |
C30 | C31 | C10 | C19 | 20.7° | 57.6° |
C30 | C31 | C10 | C11 | 139.4° | 62.3° |
C30 | C31 | C10 | C8 | 100.0° | 177.6° |
C30 | C31 | H11 | H12 | 117.9° | 120.1° |
C31 | C30 | H17 | H18 | 117.9° | 119.9° |
C31 | C30 | N21 | C22 | 65.5° | 174.2° |
C31 | C10 | C19 | C20 | 32.2° | 57.6° |
C31 | C10 | C19 | C11 | 122.3° | 119.9° |
C31 | C10 | C19 | C8 | 118.5° | 120.0° |
C31 | C10 | C11 | C8 | 119.1° | 120.2° |
C31 | C10 | C11 | C12 | 67.2° | 174.7° |
C31 | C10 | C8 | C7 | 40.2° | 55.8° |
C31 | C10 | C8 | O9 | 147.9° | 124.2° |
C31 | C10 | C11 | H1 | 171.9° | 65.3° |
C31 | C10 | C11 | H2 | 53.7° | 54.7° |
C31 | C10 | C19 | H7 | 88.5° | 177.6° |
C31 | C10 | C19 | H8 | 152.9° | 62.4° |
C10 | C31 | H11 | H12 | 117.8° | 120.1° |
C10 | C31 | C30 | H17 | 176.2° | 179.2° |
C10 | C31 | C30 | H18 | 65.1° | 60.9° |
C20 | C19 | C10 | H7 | 120.7° | 120.0° |
C20 | C19 | C10 | H8 | 120.7° | 120.0° |
C20 | C19 | C10 | C11 | 90.1° | 62.3° |
C20 | C19 | C10 | C8 | 150.7° | 177.6° |
C20 | C19 | H7 | H8 | 117.8° | 120.1° |
C19 | C20 | H9 | H10 | 117.9° | 120.0° |
C19 | C20 | N21 | C22 | 121.0° | 174.2° |
C14 | C13 | C12 | H3 | 180.0° | 179.9° |
C13 | C14 | C15 | H4 | 180.0° | 180.0° |
C14 | C13 | C12 | C11 | 179.6° | 180.0° |
C14 | C13 | C12 | C18 | 0.8° | 0.2° |
C13 | C14 | C15 | CL1 | 179.7° | 180.0° |
C13 | C14 | C15 | C17 | 0.7° | 0.0° |
C12 | C13 | C14 | C15 | 1.4° | 0.1° |
C13 | C12 | C11 | C10 | 93.5° | 83.9° |
C13 | C12 | C11 | C18 | 179.5° | 179.8° |
C13 | C12 | C18 | C17 | 0.5° | 0.5° |
C13 | C12 | C11 | H1 | 145.6° | 156.1° |
C13 | C12 | C11 | H2 | 27.5° | 36.1° |
C12 | C13 | C14 | H4 | 178.6° | 180.0° |
C13 | C12 | C18 | H6 | 179.5° | 179.8° |
C14 | C15 | CL1 | C17 | 179.1° | 180.0° |
C14 | C15 | C17 | C18 | 0.5° | 0.3° |
C15 | C14 | C13 | H3 | 178.6° | 180.0° |
C14 | C15 | C17 | H5 | 179.5° | 180.0° |
C19 | C10 | C11 | C8 | 120.0° | 120.2° |
C19 | C10 | C11 | C12 | 171.9° | 65.6° |
C19 | C10 | C8 | C7 | 160.6° | 175.5° |
C19 | C10 | C8 | O9 | 27.5° | 4.4° |
C19 | C10 | C11 | H1 | 51.0° | 54.4° |
C19 | C10 | C11 | H2 | 67.2° | 174.4° |
C10 | C19 | H7 | H8 | 117.9° | 120.0° |
C10 | C19 | C20 | H9 | 176.9° | 60.9° |
C10 | C19 | C20 | H10 | 64.4° | 179.2° |
C19 | C10 | C31 | H11 | 100.0° | 62.4° |
C19 | C10 | C31 | H12 | 141.4° | 177.6° |
C10 | C11 | C12 | H1 | 120.9° | 120.0° |
C10 | C11 | C12 | H2 | 120.9° | 120.0° |
C10 | C11 | C12 | C18 | 86.1° | 95.8° |
C11 | C10 | C8 | C7 | 82.1° | 64.3° |
C11 | C10 | C8 | O9 | 89.8° | 115.7° |
C10 | C11 | H1 | H2 | 117.1° | 120.0° |
C11 | C10 | C19 | H7 | 149.2° | 57.7° |
C11 | C10 | C19 | H8 | 30.6° | 177.8° |
C11 | C10 | C31 | H11 | 18.7° | 177.8° |
C11 | C10 | C31 | H12 | 99.9° | 57.8° |
C8 | C10 | C11 | C12 | 51.9° | 54.5° |
C10 | C8 | C7 | O9 | 171.9° | 180.0° |
C10 | C8 | C7 | C5 | 163.7° | 174.2° |
C8 | C10 | C11 | H1 | 69.0° | 174.5° |
C8 | C10 | C11 | H2 | 172.8° | 65.5° |
C8 | C10 | C19 | H7 | 30.0° | 62.4° |
C8 | C10 | C19 | H8 | 88.6° | 57.6° |
C8 | C10 | C31 | H11 | 139.3° | 57.6° |
C8 | C10 | C31 | H12 | 20.7° | 62.4° |
C10 | C8 | C7 | H16 | 16.2° | 5.9° |
C11 | C12 | C18 | C17 | 179.1° | 179.7° |
C12 | C11 | H1 | H2 | 117.0° | 120.0° |
C11 | C12 | C13 | H3 | 0.4° | 0.0° |
C11 | C12 | C18 | H6 | 0.9° | 0.0° |
C12 | C18 | C17 | C15 | 1.1° | 0.5° |
C12 | C18 | C17 | H6 | 180.0° | 179.7° |
C18 | C12 | C11 | H1 | 34.9° | 24.2° |
C18 | C12 | C11 | H2 | 153.0° | 144.1° |
C18 | C12 | C13 | H3 | 179.2° | 179.7° |
C12 | C18 | C17 | H5 | 178.9° | 179.7° |
O4 | C3 | C5 | C7 | 6.4° | 0.1° |
O4 | C3 | C5 | O2 | 177.0° | 179.9° |
O4 | C3 | C5 | O6 | 175.3° | 180.0° |
O4 | C3 | O2 | C1 | 58.2° | 0.0° |
CL1 | C15 | C17 | C18 | 178.5° | 179.7° |
CL1 | C15 | C14 | H4 | 0.2° | 0.0° |
CL1 | C15 | C17 | H5 | 1.5° | 0.0° |
C15 | C17 | C18 | H5 | 180.0° | 179.8° |
C17 | C15 | C14 | H4 | 179.3° | 180.0° |
C15 | C17 | C18 | H6 | 178.9° | 179.7° |
C8 | C7 | C5 | H16 | 180.0° | 180.0° |
C8 | C7 | C5 | C3 | 177.1° | 171.7° |
C8 | C7 | C5 | O6 | 1.2° | 8.4° |
C5 | C7 | C8 | O9 | 8.2° | 5.8° |
C7 | C5 | C3 | O6 | 178.3° | 179.9° |
C7 | C5 | C3 | O2 | 170.6° | 180.0° |
C7 | C5 | O6 | H21 | 2.2° | 6.8° |
O9 | C8 | C7 | H16 | 171.8° | 174.1° |
C5 | C3 | O2 | C1 | 118.9° | 180.0° |
C3 | C5 | C7 | H16 | 2.9° | 8.3° |
C3 | C5 | O6 | H21 | 179.6° | 173.2° |
O2 | C3 | C5 | O6 | 7.8° | 0.1° |
C3 | O2 | C1 | H13 | 180.0° | 59.9° |
C3 | O2 | C1 | H14 | 60.0° | 179.9° |
C3 | O2 | C1 | H15 | 60.0° | 60.0° |
O6 | C5 | C7 | H16 | 178.9° | 171.6° |
O2 | C1 | H13 | H14 | 120.0° | 120.0° |
O2 | C1 | H13 | H15 | 120.0° | 119.9° |
O2 | C1 | H14 | H15 | 120.0° | 120.0° |
H3 | C13 | C14 | H4 | 1.4° | 0.0° |
H5 | C17 | C18 | H6 | 1.1° | 0.0° |
H7 | C19 | C20 | H9 | 56.3° | 59.1° |
H7 | C19 | C20 | H10 | 174.9° | 60.9° |
H8 | C19 | C20 | H9 | 62.3° | 179.2° |
H8 | C19 | C20 | H10 | 56.3° | 59.2° |
H9 | C20 | N21 | C22 | 118.4° | 65.8° |
H10 | C20 | N21 | C22 | 0.3° | 54.1° |
H11 | C31 | C30 | H17 | 55.6° | 59.3° |
H11 | C31 | C30 | H18 | 174.2° | 179.2° |
H12 | C31 | C30 | H17 | 63.1° | 60.8° |
H12 | C31 | C30 | H18 | 55.6° | 59.1° |
H13 | C1 | H14 | H15 | 120.0° | 120.0° |
H17 | C30 | N21 | C22 | 55.2° | 54.1° |
H18 | C30 | N21 | C22 | 173.8° | 65.8° |
N21 | C22 | C23 | H19 | 90.0° | 120.0° |
N21 | C22 | C23 | H20 | 90.0° | 120.0° |
N21 | C22 | C23 | C24 | 90.0° | 90.0° |
N21 | C22 | C23 | C28 | 90.0° | 90.3° |
N21 | C22 | H19 | H20 | 90.0° | 119.9° |
C22 | C23 | C24 | C28 | 90.0° | 179.6° |
C22 | C23 | C24 | C25 | 90.0° | 179.9° |
C22 | C23 | C28 | C27 | 90.0° | 179.8° |
C23 | C22 | H19 | H20 | 90.0° | 120.1° |
C22 | C23 | C24 | H23 | 90.0° | 0.1° |
C22 | C23 | C28 | H30 | 90.0° | 0.3° |
C23 | C24 | C25 | H23 | 90.0° | 180.0° |
C23 | C24 | C25 | C26 | 90.0° | 0.0° |
C24 | C23 | C28 | C27 | 90.0° | 0.6° |
C24 | C23 | C22 | H19 | 90.0° | 29.9° |
C24 | C23 | C22 | H20 | 90.0° | 150.0° |
C23 | C24 | C25 | H25 | 90.0° | 180.0° |
C24 | C23 | C28 | H30 | 90.0° | 179.9° |
C24 | C25 | C26 | H25 | 90.0° | 180.0° |
C24 | C25 | C26 | C27 | 90.0° | 0.0° |
C25 | C24 | C23 | C28 | 90.0° | 0.3° |
C24 | C25 | C26 | H27 | 90.0° | 180.0° |
C25 | C26 | C27 | H27 | 90.0° | 180.0° |
C25 | C26 | C27 | C28 | 90.0° | 0.3° |
C25 | C26 | C27 | CL2 | 90.0° | 180.0° |
C26 | C25 | C24 | H23 | 90.0° | 180.0° |
C26 | C27 | C28 | CL2 | 90.0° | 179.8° |
C26 | C27 | C28 | C23 | 90.0° | 0.5° |
C27 | C26 | C25 | H25 | 90.0° | 180.0° |
C26 | C27 | C28 | H30 | 90.0° | 179.9° |
C27 | C28 | C23 | H30 | 90.0° | 179.5° |
C28 | C27 | C26 | H27 | 90.0° | 179.8° |
C23 | C28 | C27 | CL2 | 90.0° | 179.7° |
C28 | C23 | C22 | H19 | 90.0° | 149.7° |
C28 | C23 | C22 | H20 | 90.0° | 29.7° |
C28 | C23 | C24 | H23 | 90.0° | 179.7° |
CL2 | C27 | C26 | H27 | 90.0° | 0.0° |
CL2 | C27 | C28 | H30 | 90.0° | 0.2° |
H23 | C24 | C25 | H25 | 90.0° | 0.0° |
H25 | C25 | C26 | H27 | 90.0° | 0.0° |