CFG
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C32 | SI | sing | 1.86Å | 1.87Å | |
C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
O2 | C1 | sing | 1.43Å | 1.43Å | |
O2 | C3 | sing | 1.36Å | 1.37Å | |
C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
C25 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
C24 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
C3 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
C31 | SI | sing | 1.86Å | 1.86Å | |
SI | C26 | sing | 1.87Å | 1.87Å | |
SI | C30 | sing | 1.86Å | 1.86Å | |
C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
C23 | N22 | sing | 1.40Å | 1.40Å | |
C23 | C28 | doub | 1.39Å | 1.41Å | Aromatic |
C6 | C9 | sing | 1.51Å | 1.53Å | |
C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
N22 | C20 | sing | 1.35Å | 1.37Å | |
C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
C9 | C20 | sing | 1.51Å | 1.52Å | |
C9 | N10 | sing | 1.46Å | 1.49Å | |
C27 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
C20 | O21 | doub | 1.21Å | 1.22Å | |
N10 | C11 | sing | 1.46Å | 1.48Å | |
N10 | C12 | sing | 1.35Å | 1.35Å | |
O13 | C12 | doub | 1.21Å | 1.21Å | |
C12 | C14 | sing | 1.48Å | 1.46Å | |
C15 | C14 | doub | 1.36Å | 1.37Å | |
C15 | C16 | sing | 1.42Å | 1.41Å | |
C14 | O19 | sing | 1.34Å | 1.35Å | |
C16 | O17 | doub | 1.22Å | 1.36Å | |
C16 | N18 | sing | 1.35Å | 1.32Å | |
O19 | N18 | sing | 1.21Å | 1.21Å | |
C4 | H1 | sing | 1.08Å | 1.08Å | |
C5 | H2 | sing | 1.08Å | 1.08Å | |
C7 | H3 | sing | 1.08Å | 1.08Å | |
C8 | H4 | sing | 1.08Å | 1.08Å | |
C15 | H5 | sing | 1.08Å | 1.08Å | |
C24 | H6 | sing | 1.08Å | 1.08Å | |
C28 | H7 | sing | 1.08Å | 1.08Å | |
C1 | H8 | sing | 1.09Å | 1.10Å | |
C1 | H9 | sing | 1.09Å | 1.10Å | |
C1 | H10 | sing | 1.09Å | 1.10Å | |
C9 | H11 | sing | 1.09Å | 1.10Å | |
C11 | H12 | sing | 1.09Å | 1.10Å | |
C11 | H13 | sing | 1.09Å | 1.10Å | |
C11 | H14 | sing | 1.09Å | 1.10Å | |
N18 | H15 | sing | 0.97Å | 1.00Å | |
N22 | H16 | sing | 0.97Å | 1.00Å | |
C25 | H17 | sing | 1.08Å | 1.08Å | |
C27 | H18 | sing | 1.08Å | 1.08Å | |
C30 | H19 | sing | 1.09Å | 1.10Å | |
C30 | H20 | sing | 1.09Å | 1.10Å | |
C30 | H21 | sing | 1.09Å | 1.10Å | |
C31 | H22 | sing | 1.09Å | 1.10Å | |
C31 | H23 | sing | 1.09Å | 1.10Å | |
C31 | H24 | sing | 1.09Å | 1.10Å | |
C32 | H25 | sing | 1.09Å | 1.10Å | |
C32 | H26 | sing | 1.09Å | 1.10Å | |
C32 | H27 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C32 | SI | C31 | 109.4° | 109.5° |
C32 | SI | C26 | 109.8° | 109.5° |
C32 | SI | C30 | 111.9° | 109.5° |
SI | C32 | H25 | 109.5° | 109.5° |
SI | C32 | H26 | 109.5° | 109.5° |
SI | C32 | H27 | 109.5° | 109.5° |
C5 | C4 | C3 | 120.4° | 120.0° |
C4 | C5 | C6 | 120.7° | 120.0° |
C5 | C4 | H1 | 119.8° | 120.0° |
C4 | C5 | H2 | 119.6° | 120.0° |
C4 | C3 | O2 | 118.2° | 120.0° |
C4 | C3 | C8 | 119.1° | 119.9° |
C3 | C4 | H1 | 119.8° | 120.0° |
C1 | O2 | C3 | 122.0° | 117.0° |
O2 | C1 | H8 | 109.5° | 109.5° |
O2 | C1 | H9 | 109.5° | 109.5° |
O2 | C1 | H10 | 109.4° | 109.5° |
O2 | C3 | C8 | 122.7° | 120.1° |
C24 | C25 | C26 | 119.3° | 120.1° |
C25 | C24 | C23 | 120.2° | 119.9° |
C25 | C24 | H6 | 119.9° | 120.1° |
C24 | C25 | H17 | 120.4° | 119.9° |
C25 | C26 | SI | 119.3° | 120.0° |
C25 | C26 | C27 | 121.3° | 120.1° |
C26 | C25 | H17 | 120.3° | 120.0° |
C5 | C6 | C9 | 118.6° | 119.9° |
C5 | C6 | C7 | 119.0° | 120.1° |
C6 | C5 | H2 | 119.7° | 119.9° |
C24 | C23 | N22 | 115.2° | 120.1° |
C24 | C23 | C28 | 119.6° | 119.8° |
C23 | C24 | H6 | 119.9° | 120.0° |
C3 | C8 | C7 | 120.3° | 119.9° |
C3 | C8 | H4 | 119.8° | 120.1° |
C31 | SI | C26 | 104.5° | 109.4° |
C31 | SI | C30 | 107.1° | 109.5° |
SI | C31 | H22 | 109.5° | 109.5° |
SI | C31 | H23 | 109.5° | 109.4° |
SI | C31 | H24 | 109.5° | 109.5° |
C26 | SI | C30 | 113.7° | 109.5° |
SI | C26 | C27 | 119.3° | 119.9° |
SI | C30 | H19 | 109.5° | 109.5° |
SI | C30 | H20 | 109.5° | 109.5° |
SI | C30 | H21 | 109.5° | 109.5° |
C26 | C27 | C28 | 119.1° | 120.1° |
C26 | C27 | H18 | 120.5° | 119.9° |
N22 | C23 | C28 | 124.5° | 120.1° |
C23 | N22 | C20 | 129.2° | 120.0° |
C23 | N22 | H16 | 115.4° | 120.0° |
C23 | C28 | C27 | 120.5° | 119.9° |
C23 | C28 | H7 | 119.8° | 120.0° |
C9 | C6 | C7 | 122.4° | 119.9° |
C6 | C9 | C20 | 103.0° | 109.4° |
C6 | C9 | N10 | 114.5° | 109.5° |
C6 | C9 | H11 | 106.6° | 109.5° |
C6 | C7 | C8 | 120.5° | 120.1° |
C6 | C7 | H3 | 119.8° | 120.0° |
N22 | C20 | C9 | 118.1° | 120.0° |
N22 | C20 | O21 | 122.4° | 120.0° |
C20 | N22 | H16 | 115.4° | 120.0° |
C8 | C7 | H3 | 119.7° | 119.9° |
C7 | C8 | H4 | 119.8° | 120.1° |
C20 | C9 | N10 | 118.2° | 109.5° |
C9 | C20 | O21 | 119.5° | 120.0° |
C20 | C9 | H11 | 106.7° | 109.5° |
C9 | N10 | C11 | 120.9° | 120.0° |
C9 | N10 | C12 | 119.7° | 120.0° |
N10 | C9 | H11 | 107.1° | 109.5° |
C27 | C28 | H7 | 119.8° | 120.1° |
C28 | C27 | H18 | 120.4° | 120.0° |
C11 | N10 | C12 | 119.4° | 120.0° |
N10 | C11 | H12 | 109.5° | 109.5° |
N10 | C11 | H13 | 109.5° | 109.5° |
N10 | C11 | H14 | 109.5° | 109.5° |
N10 | C12 | O13 | 121.2° | 120.0° |
N10 | C12 | C14 | 123.3° | 120.0° |
O13 | C12 | C14 | 115.5° | 120.0° |
C12 | C14 | C15 | 124.0° | 126.4° |
C12 | C14 | O19 | 128.1° | 126.4° |
C14 | C15 | C16 | 102.7° | 104.0° |
C15 | C14 | O19 | 107.8° | 107.2° |
C14 | C15 | H5 | 128.7° | 128.0° |
C15 | C16 | O17 | 124.6° | 127.1° |
C15 | C16 | N18 | 107.1° | 105.7° |
C16 | C15 | H5 | 128.6° | 128.0° |
C14 | O19 | N18 | 110.5° | 112.2° |
O17 | C16 | N18 | 128.3° | 127.2° |
C16 | N18 | O19 | 111.8° | 110.8° |
C16 | N18 | H15 | 124.1° | 124.6° |
O19 | N18 | H15 | 124.1° | 124.6° |
H8 | C1 | H9 | 109.4° | 109.4° |
H8 | C1 | H10 | 109.5° | 109.5° |
H9 | C1 | H10 | 109.5° | 109.4° |
H12 | C11 | H13 | 109.5° | 109.4° |
H12 | C11 | H14 | 109.5° | 109.5° |
H13 | C11 | H14 | 109.5° | 109.5° |
H19 | C30 | H20 | 109.5° | 109.4° |
H19 | C30 | H21 | 109.4° | 109.5° |
H20 | C30 | H21 | 109.5° | 109.5° |
H22 | C31 | H23 | 109.5° | 109.5° |
H22 | C31 | H24 | 109.5° | 109.5° |
H23 | C31 | H24 | 109.5° | 109.5° |
H25 | C32 | H26 | 109.4° | 109.4° |
H25 | C32 | H27 | 109.5° | 109.5° |
H26 | C32 | H27 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C32 | SI | C26 | C25 | 12.0° | 150.3° |
C32 | SI | C31 | C26 | 117.6° | 120.0° |
C32 | SI | C31 | C30 | 121.5° | 120.0° |
C32 | SI | C26 | C30 | 126.3° | 120.0° |
C32 | SI | C26 | C27 | 170.7° | 30.0° |
C32 | SI | C30 | H19 | 180.0° | 180.0° |
C32 | SI | C30 | H20 | 60.0° | 60.0° |
C32 | SI | C30 | H21 | 60.0° | 60.0° |
C32 | SI | C31 | H22 | 180.0° | 60.0° |
C32 | SI | C31 | H23 | 60.0° | 60.0° |
C32 | SI | C31 | H24 | 60.0° | 180.0° |
SI | C32 | H25 | H26 | 120.0° | 120.0° |
SI | C32 | H25 | H27 | 120.0° | 120.0° |
SI | C32 | H26 | H27 | 120.0° | 120.0° |
C5 | C4 | C3 | H1 | 180.0° | 179.7° |
C5 | C4 | C3 | O2 | 179.3° | 180.0° |
C4 | C5 | C6 | H2 | 180.0° | 180.0° |
C5 | C4 | C3 | C8 | 0.2° | 0.1° |
C4 | C5 | C6 | C9 | 178.9° | 180.0° |
C4 | C5 | C6 | C7 | 0.7° | 0.0° |
C4 | C3 | O2 | C1 | 156.3° | 179.9° |
C4 | C3 | O2 | C8 | 179.5° | 179.9° |
C3 | C4 | C5 | C6 | 0.2° | 0.0° |
C4 | C3 | C8 | C7 | 0.0° | 0.1° |
C3 | C4 | C5 | H2 | 179.9° | 180.0° |
C4 | C3 | C8 | H4 | 179.9° | 179.9° |
C1 | O2 | C3 | C8 | 24.2° | 0.1° |
O2 | C1 | H8 | H9 | 120.0° | 120.0° |
O2 | C1 | H8 | H10 | 120.0° | 120.1° |
O2 | C1 | H9 | H10 | 120.0° | 120.0° |
O2 | C3 | C8 | C7 | 179.5° | 180.0° |
O2 | C3 | C4 | H1 | 0.7° | 0.3° |
O2 | C3 | C8 | H4 | 0.6° | 0.0° |
C3 | O2 | C1 | H8 | 180.0° | 60.0° |
C3 | O2 | C1 | H9 | 60.0° | 60.0° |
C3 | O2 | C1 | H10 | 60.0° | 180.0° |
C24 | C25 | C26 | H17 | 180.0° | 179.9° |
C25 | C24 | C23 | H6 | 180.0° | 179.8° |
C24 | C25 | C26 | SI | 178.3° | 179.7° |
C24 | C25 | C26 | C27 | 1.2° | 0.0° |
C25 | C24 | C23 | N22 | 174.7° | 179.7° |
C25 | C24 | C23 | C28 | 4.1° | 0.2° |
C26 | C25 | C24 | C23 | 1.5° | 0.0° |
C25 | C26 | SI | C31 | 105.2° | 30.3° |
C25 | C26 | SI | C27 | 177.2° | 179.7° |
C25 | C26 | SI | C30 | 138.3° | 89.7° |
C25 | C26 | C27 | C28 | 1.1° | 0.3° |
C26 | C25 | C24 | H6 | 178.5° | 179.7° |
C25 | C26 | C27 | H18 | 178.9° | 180.0° |
C5 | C6 | C9 | C7 | 178.2° | 180.0° |
C5 | C6 | C7 | C8 | 0.8° | 0.0° |
C5 | C6 | C9 | C20 | 108.0° | 106.3° |
C5 | C6 | C9 | N10 | 122.4° | 133.7° |
C6 | C5 | C4 | H1 | 179.9° | 179.7° |
C5 | C6 | C7 | H3 | 179.2° | 180.0° |
C5 | C6 | C9 | H11 | 4.1° | 13.7° |
C24 | C23 | N22 | C28 | 170.0° | 180.0° |
C24 | C23 | N22 | C20 | 159.1° | 36.4° |
C24 | C23 | C28 | C27 | 4.2° | 0.5° |
C24 | C23 | C28 | H7 | 175.8° | 180.0° |
C24 | C23 | N22 | H16 | 20.9° | 143.7° |
C23 | C24 | C25 | H17 | 178.5° | 180.0° |
C3 | C8 | C7 | C6 | 0.5° | 0.1° |
C3 | C8 | C7 | H4 | 180.0° | 180.0° |
C8 | C3 | C4 | H1 | 179.8° | 179.8° |
C3 | C8 | C7 | H3 | 179.5° | 179.9° |
C31 | SI | C26 | C30 | 116.5° | 120.0° |
C31 | SI | C26 | C27 | 72.0° | 150.0° |
C31 | SI | C30 | H19 | 60.1° | 60.0° |
C31 | SI | C30 | H20 | 59.9° | 60.0° |
C31 | SI | C30 | H21 | 179.9° | 180.0° |
SI | C31 | H22 | H23 | 120.0° | 120.0° |
SI | C31 | H22 | H24 | 120.0° | 120.0° |
SI | C31 | H23 | H24 | 120.0° | 120.0° |
C31 | SI | C32 | H25 | 180.0° | 180.0° |
C31 | SI | C32 | H26 | 60.0° | 60.0° |
C31 | SI | C32 | H27 | 60.0° | 60.0° |
SI | C26 | C27 | C28 | 178.3° | 180.0° |
SI | C26 | C25 | H17 | 1.6° | 0.2° |
SI | C26 | C27 | H18 | 1.7° | 0.3° |
C26 | SI | C30 | H19 | 54.8° | 60.0° |
C26 | SI | C30 | H20 | 174.8° | 179.9° |
C26 | SI | C30 | H21 | 65.1° | 60.0° |
C26 | SI | C31 | H22 | 62.4° | 60.0° |
C26 | SI | C31 | H23 | 57.6° | 180.0° |
C26 | SI | C31 | H24 | 177.5° | 60.0° |
C26 | SI | C32 | H25 | 65.8° | 60.0° |
C26 | SI | C32 | H26 | 174.2° | 180.0° |
C26 | SI | C32 | H27 | 54.2° | 60.0° |
C30 | SI | C26 | C27 | 44.5° | 90.0° |
SI | C30 | H19 | H20 | 120.0° | 120.0° |
SI | C30 | H19 | H21 | 120.0° | 120.0° |
SI | C30 | H20 | H21 | 120.0° | 120.0° |
C30 | SI | C31 | H22 | 58.5° | 180.0° |
C30 | SI | C31 | H23 | 178.5° | 60.0° |
C30 | SI | C31 | H24 | 61.5° | 60.0° |
C30 | SI | C32 | H25 | 61.4° | 60.0° |
C30 | SI | C32 | H26 | 58.6° | 60.0° |
C30 | SI | C32 | H27 | 178.6° | 180.0° |
C26 | C27 | C28 | C23 | 1.6° | 0.5° |
C26 | C27 | C28 | H18 | 180.0° | 179.8° |
C26 | C27 | C28 | H7 | 178.4° | 180.0° |
C27 | C26 | C25 | H17 | 178.8° | 179.9° |
C23 | N22 | C20 | H16 | 180.0° | 179.9° |
C23 | N22 | C20 | C9 | 169.9° | 175.4° |
N22 | C23 | C28 | C27 | 173.9° | 179.5° |
C23 | N22 | C20 | O21 | 10.3° | 4.7° |
N22 | C23 | C24 | H6 | 5.3° | 0.0° |
N22 | C23 | C28 | H7 | 6.1° | 0.0° |
C28 | C23 | N22 | C20 | 11.0° | 143.6° |
C23 | C28 | C27 | H7 | 180.0° | 179.5° |
C28 | C23 | C24 | H6 | 175.8° | 180.0° |
C28 | C23 | N22 | H16 | 169.0° | 36.3° |
C23 | C28 | C27 | H18 | 178.4° | 179.7° |
C6 | C9 | C20 | N22 | 98.6° | 80.0° |
C9 | C6 | C7 | C8 | 179.0° | 180.0° |
C6 | C9 | C20 | N10 | 127.3° | 120.0° |
C6 | C9 | C20 | H11 | 112.1° | 120.0° |
C6 | C9 | N10 | H11 | 118.0° | 120.0° |
C6 | C9 | C20 | O21 | 81.6° | 100.0° |
C6 | C9 | N10 | C11 | 21.0° | 67.8° |
C6 | C9 | N10 | C12 | 161.2° | 112.3° |
C9 | C6 | C5 | H2 | 1.1° | 0.0° |
C9 | C6 | C7 | H3 | 1.0° | 0.0° |
C6 | C7 | C8 | H3 | 180.0° | 180.0° |
C7 | C6 | C9 | C20 | 70.2° | 73.6° |
C7 | C6 | C9 | N10 | 59.4° | 46.3° |
C7 | C6 | C5 | H2 | 179.3° | 180.0° |
C6 | C7 | C8 | H4 | 179.5° | 180.0° |
C7 | C6 | C9 | H11 | 177.7° | 166.3° |
N22 | C20 | C9 | O21 | 179.8° | 179.9° |
N22 | C20 | C9 | N10 | 134.0° | 160.0° |
N22 | C20 | C9 | H11 | 13.4° | 39.9° |
C20 | C9 | N10 | H11 | 120.4° | 120.1° |
C20 | C9 | N10 | C11 | 142.6° | 52.2° |
C20 | C9 | N10 | C12 | 39.5° | 127.7° |
C9 | C20 | N22 | H16 | 10.1° | 4.5° |
N10 | C9 | C20 | O21 | 45.8° | 19.9° |
C9 | N10 | C11 | C12 | 177.8° | 179.9° |
C9 | N10 | C12 | O13 | 0.2° | 173.6° |
C9 | N10 | C12 | C14 | 177.7° | 6.5° |
C9 | N10 | C11 | H12 | 180.0° | 5.5° |
C9 | N10 | C11 | H13 | 60.0° | 125.5° |
C9 | N10 | C11 | H14 | 60.0° | 114.5° |
O21 | C20 | C9 | H11 | 166.4° | 140.0° |
O21 | C20 | N22 | H16 | 169.7° | 175.4° |
C11 | N10 | C12 | O13 | 178.1° | 6.3° |
C11 | N10 | C12 | C14 | 0.2° | 173.6° |
C11 | N10 | C9 | H11 | 97.0° | 172.3° |
N10 | C11 | H12 | H13 | 120.0° | 120.0° |
N10 | C11 | H12 | H14 | 120.0° | 120.0° |
N10 | C11 | H13 | H14 | 120.0° | 120.0° |
N10 | C12 | O13 | C14 | 178.0° | 179.9° |
N10 | C12 | C14 | C15 | 71.0° | 172.4° |
N10 | C12 | C14 | O19 | 111.6° | 7.5° |
C12 | N10 | C9 | H11 | 80.9° | 7.7° |
C12 | N10 | C11 | H12 | 2.2° | 174.4° |
C12 | N10 | C11 | H13 | 117.8° | 54.4° |
C12 | N10 | C11 | H14 | 122.2° | 65.6° |
O13 | C12 | C14 | C15 | 107.0° | 7.7° |
O13 | C12 | C14 | O19 | 70.5° | 172.4° |
C12 | C14 | C15 | O19 | 177.9° | 180.0° |
C12 | C14 | C15 | C16 | 178.6° | 180.0° |
C12 | C14 | O19 | N18 | 178.6° | 180.0° |
C12 | C14 | C15 | H5 | 1.4° | 0.3° |
C14 | C15 | C16 | H5 | 180.0° | 179.7° |
C14 | C15 | C16 | O17 | 179.4° | 180.0° |
C14 | C15 | C16 | N18 | 0.4° | 0.0° |
C15 | C14 | O19 | N18 | 0.8° | 0.0° |
C16 | C15 | C14 | O19 | 0.7° | 0.0° |
C15 | C16 | O17 | N18 | 179.7° | 179.9° |
C15 | C16 | N18 | O19 | 0.1° | 0.0° |
C15 | C16 | N18 | H15 | 179.9° | 179.9° |
C14 | O19 | N18 | C16 | 0.5° | 0.0° |
O19 | C14 | C15 | H5 | 179.3° | 179.7° |
C14 | O19 | N18 | H15 | 179.4° | 180.0° |
O17 | C16 | N18 | O19 | 179.8° | 180.0° |
O17 | C16 | C15 | H5 | 0.6° | 0.4° |
O17 | C16 | N18 | H15 | 0.1° | 0.0° |
C16 | N18 | O19 | H15 | 180.0° | 180.0° |
N18 | C16 | C15 | H5 | 179.6° | 179.7° |
H1 | C4 | C5 | H2 | 0.1° | 0.3° |
H3 | C7 | C8 | H4 | 0.5° | 0.1° |
H6 | C24 | C25 | H17 | 1.5° | 0.2° |
H7 | C28 | C27 | H18 | 1.6° | 0.2° |
H8 | C1 | H9 | H10 | 120.0° | 120.0° |
H12 | C11 | H13 | H14 | 120.0° | 120.0° |
H19 | C30 | H20 | H21 | 120.0° | 120.0° |
H22 | C31 | H23 | H24 | 120.0° | 120.0° |
H25 | C32 | H26 | H27 | 120.0° | 120.0° |