VPG
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O28 | P26 | doub | 1.48Å | 1.61Å | |
O27 | P26 | sing | 1.61Å | 1.48Å | |
P26 | O29 | sing | 1.61Å | 1.61Å | |
P26 | C25 | sing | 1.82Å | 1.79Å | |
O24 | C25 | sing | 1.43Å | 1.43Å | |
O24 | C23 | sing | 1.43Å | 1.41Å | |
O21 | C22 | sing | 1.44Å | 1.43Å | |
O21 | C20 | sing | 1.44Å | 1.44Å | |
C22 | C23 | sing | 1.53Å | 1.51Å | |
C22 | C30 | sing | 1.54Å | 1.52Å | |
O33 | C32 | sing | 1.43Å | 1.43Å | |
C20 | C32 | sing | 1.54Å | 1.55Å | |
C20 | N19 | sing | 1.47Å | 1.43Å | |
O31 | C30 | sing | 1.43Å | 1.44Å | |
C32 | C30 | sing | 1.54Å | 1.55Å | |
N19 | C15 | sing | 1.36Å | 1.37Å | Aromatic |
N19 | N18 | sing | 1.40Å | 1.38Å | Aromatic |
N14 | C15 | doub | 1.33Å | 1.34Å | Aromatic |
N14 | C12 | sing | 1.32Å | 1.33Å | Aromatic |
CL13 | C12 | sing | 1.74Å | 1.75Å | |
C15 | C16 | sing | 1.41Å | 1.42Å | Aromatic |
C12 | N11 | doub | 1.32Å | 1.32Å | Aromatic |
N18 | C17 | doub | 1.30Å | 1.29Å | Aromatic |
C16 | C17 | sing | 1.41Å | 1.41Å | Aromatic |
C16 | C10 | doub | 1.41Å | 1.42Å | Aromatic |
N11 | C10 | sing | 1.33Å | 1.33Å | Aromatic |
C10 | N9 | sing | 1.38Å | 1.39Å | |
CL1 | C2 | sing | 1.74Å | 1.74Å | |
N9 | C8 | sing | 1.47Å | 1.47Å | |
C8 | C7 | sing | 1.51Å | 1.51Å | |
C2 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
C7 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
C3 | H1 | sing | 1.08Å | 1.08Å | |
C4 | H2 | sing | 1.08Å | 1.08Å | |
C5 | H3 | sing | 1.08Å | 1.08Å | |
C6 | H4 | sing | 1.08Å | 1.08Å | |
C8 | H5 | sing | 1.09Å | 1.10Å | |
C8 | H6 | sing | 1.09Å | 1.10Å | |
C17 | H7 | sing | 1.08Å | 1.08Å | |
C23 | H8 | sing | 1.09Å | 1.10Å | |
C23 | H9 | sing | 1.09Å | 1.10Å | |
O29 | H10 | sing | 0.97Å | 0.95Å | |
C30 | H11 | sing | 1.09Å | 1.10Å | |
C32 | H12 | sing | 1.09Å | 1.10Å | |
N9 | H13 | sing | 0.97Å | 1.00Å | |
C20 | H14 | sing | 1.09Å | 1.10Å | |
C22 | H15 | sing | 1.09Å | 1.10Å | |
C25 | H16 | sing | 1.09Å | 1.10Å | |
C25 | H17 | sing | 1.09Å | 1.10Å | |
O27 | H18 | sing | 0.97Å | 0.95Å | |
O31 | H19 | sing | 0.97Å | 0.95Å | |
O33 | H20 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O28 | P26 | O27 | 109.7° | 109.5° |
O28 | P26 | O29 | 114.2° | 109.4° |
O28 | P26 | C25 | 102.8° | 109.4° |
O27 | P26 | O29 | 106.8° | 109.5° |
O27 | P26 | C25 | 112.1° | 109.5° |
P26 | O27 | H18 | 109.5° | 113.9° |
O29 | P26 | C25 | 111.4° | 109.5° |
P26 | O29 | H10 | 109.5° | 114.0° |
P26 | C25 | O24 | 106.1° | 109.5° |
P26 | C25 | H16 | 110.3° | 109.5° |
P26 | C25 | H17 | 110.3° | 109.5° |
C25 | O24 | C23 | 110.2° | 114.0° |
O24 | C25 | H16 | 110.3° | 109.5° |
O24 | C25 | H17 | 110.3° | 109.5° |
O24 | C23 | C22 | 108.6° | 109.5° |
O24 | C23 | H8 | 109.7° | 109.5° |
O24 | C23 | H9 | 109.7° | 109.5° |
C22 | O21 | C20 | 109.1° | 105.3° |
O21 | C22 | C23 | 110.1° | 110.4° |
O21 | C22 | C30 | 107.8° | 104.8° |
O21 | C22 | H15 | 111.8° | 110.4° |
O21 | C20 | C32 | 107.9° | 104.8° |
O21 | C20 | N19 | 106.4° | 110.4° |
O21 | C20 | H14 | 111.9° | 110.5° |
C23 | C22 | C30 | 106.1° | 110.4° |
C22 | C23 | H8 | 109.7° | 109.5° |
C22 | C23 | H9 | 109.7° | 109.4° |
C23 | C22 | H15 | 110.6° | 110.3° |
C22 | C30 | O31 | 109.4° | 110.6° |
C22 | C30 | C32 | 102.3° | 104.1° |
C22 | C30 | H11 | 110.2° | 110.5° |
C30 | C22 | H15 | 110.3° | 110.5° |
O33 | C32 | C20 | 109.8° | 110.6° |
O33 | C32 | C30 | 112.2° | 110.5° |
O33 | C32 | H12 | 111.4° | 110.4° |
C32 | O33 | H20 | 109.5° | 114.1° |
C32 | C20 | N19 | 108.1° | 110.4° |
C20 | C32 | C30 | 103.8° | 104.1° |
C20 | C32 | H12 | 109.8° | 110.5° |
C32 | C20 | H14 | 110.3° | 110.4° |
C20 | N19 | C15 | 129.2° | 125.9° |
C20 | N19 | N18 | 121.6° | 125.9° |
N19 | C20 | H14 | 112.0° | 110.3° |
O31 | C30 | C32 | 113.3° | 110.5° |
O31 | C30 | H11 | 111.5° | 110.4° |
C30 | O31 | H19 | 109.5° | 114.0° |
C32 | C30 | H11 | 109.8° | 110.5° |
C30 | C32 | H12 | 109.7° | 110.5° |
C15 | N19 | N18 | 109.3° | 108.3° |
N19 | C15 | N14 | 135.2° | 134.6° |
N19 | C15 | C16 | 105.7° | 106.5° |
N19 | N18 | C17 | 109.6° | 109.7° |
C15 | N14 | C12 | 120.9° | 120.7° |
N14 | C15 | C16 | 119.1° | 118.8° |
N14 | C12 | CL13 | 121.5° | 118.7° |
N14 | C12 | N11 | 121.3° | 122.7° |
CL13 | C12 | N11 | 117.2° | 118.7° |
C15 | C16 | C17 | 106.1° | 107.0° |
C15 | C16 | C10 | 118.1° | 118.3° |
C12 | N11 | C10 | 123.0° | 121.1° |
N18 | C17 | C16 | 109.3° | 108.5° |
N18 | C17 | H7 | 125.4° | 125.7° |
C17 | C16 | C10 | 135.8° | 134.7° |
C16 | C17 | H7 | 125.3° | 125.8° |
C16 | C10 | N11 | 117.6° | 118.4° |
C16 | C10 | N9 | 125.3° | 120.7° |
N11 | C10 | N9 | 117.2° | 120.8° |
C10 | N9 | C8 | 124.8° | 120.0° |
C10 | N9 | H13 | 105.5° | 120.1° |
CL1 | C2 | C7 | 122.2° | 120.0° |
CL1 | C2 | C3 | 118.2° | 120.0° |
N9 | C8 | C7 | 110.3° | 109.5° |
N9 | C8 | H5 | 109.3° | 109.5° |
N9 | C8 | H6 | 109.2° | 109.5° |
C8 | N9 | H13 | 105.5° | 119.9° |
C8 | C7 | C2 | 122.3° | 120.0° |
C8 | C7 | C6 | 118.1° | 120.0° |
C7 | C8 | H5 | 109.3° | 109.5° |
C7 | C8 | H6 | 109.3° | 109.4° |
C7 | C2 | C3 | 119.7° | 120.0° |
C2 | C7 | C6 | 119.7° | 120.0° |
C2 | C3 | C4 | 120.3° | 120.0° |
C2 | C3 | H1 | 119.9° | 120.0° |
C7 | C6 | C5 | 120.3° | 120.0° |
C7 | C6 | H4 | 119.9° | 120.0° |
C3 | C4 | C5 | 120.3° | 120.0° |
C4 | C3 | H1 | 119.9° | 120.0° |
C3 | C4 | H2 | 119.8° | 120.0° |
C6 | C5 | C4 | 119.8° | 120.0° |
C6 | C5 | H3 | 120.1° | 120.0° |
C5 | C6 | H4 | 119.9° | 120.0° |
C5 | C4 | H2 | 119.8° | 120.0° |
C4 | C5 | H3 | 120.1° | 120.0° |
H5 | C8 | H6 | 109.5° | 109.4° |
H8 | C23 | H9 | 109.5° | 109.6° |
H16 | C25 | H17 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O28 | P26 | O27 | O29 | 124.2° | 120.0° |
O28 | P26 | O27 | C25 | 113.5° | 120.0° |
O28 | P26 | O29 | C25 | 115.9° | 119.9° |
O28 | P26 | C25 | O24 | 89.7° | 60.0° |
O28 | P26 | O29 | H10 | 0.0° | 179.9° |
O28 | P26 | C25 | H16 | 150.9° | 180.0° |
O28 | P26 | C25 | H17 | 29.8° | 60.0° |
O28 | P26 | O27 | H18 | 0.0° | 60.0° |
O27 | P26 | O29 | C25 | 122.7° | 120.0° |
O27 | P26 | C25 | O24 | 28.0° | 180.0° |
O27 | P26 | O29 | H10 | 121.4° | 60.0° |
O27 | P26 | C25 | H16 | 91.4° | 60.0° |
O27 | P26 | C25 | H17 | 147.5° | 60.0° |
O29 | P26 | C25 | O24 | 147.7° | 60.0° |
O29 | P26 | C25 | H16 | 28.2° | 60.1° |
O29 | P26 | C25 | H17 | 92.9° | 180.0° |
O29 | P26 | O27 | H18 | 124.2° | 60.0° |
P26 | C25 | O24 | H16 | 119.5° | 120.1° |
P26 | C25 | O24 | H17 | 119.5° | 120.0° |
P26 | C25 | O24 | C23 | 144.1° | 75.0° |
C25 | P26 | O29 | H10 | 115.9° | 60.0° |
P26 | C25 | H16 | H17 | 121.6° | 120.0° |
C25 | P26 | O27 | H18 | 113.5° | 180.0° |
C25 | O24 | C23 | C22 | 179.7° | 180.0° |
C25 | O24 | C23 | H8 | 60.4° | 60.1° |
C25 | O24 | C23 | H9 | 59.8° | 60.0° |
O24 | C25 | H16 | H17 | 121.6° | 120.0° |
O24 | C23 | C22 | O21 | 72.0° | 66.4° |
O24 | C23 | C22 | H8 | 119.9° | 120.0° |
O24 | C23 | C22 | H9 | 119.9° | 119.9° |
O24 | C23 | C22 | C30 | 171.7° | 178.2° |
O24 | C23 | H8 | H9 | 120.4° | 120.0° |
O24 | C23 | C22 | H15 | 52.0° | 55.8° |
C23 | O24 | C25 | H16 | 24.6° | 164.9° |
C23 | O24 | C25 | H17 | 96.5° | 45.0° |
O21 | C22 | C23 | C30 | 116.4° | 115.4° |
O21 | C22 | C23 | H15 | 124.0° | 122.2° |
O21 | C22 | C30 | H15 | 122.3° | 118.9° |
C22 | O21 | C20 | C32 | 6.2° | 40.5° |
C22 | O21 | C20 | N19 | 122.0° | 159.3° |
O21 | C22 | C30 | O31 | 151.0° | 142.7° |
O21 | C22 | C30 | C32 | 30.6° | 24.0° |
O21 | C22 | C23 | H8 | 47.9° | 173.6° |
O21 | C22 | C23 | H9 | 168.2° | 53.5° |
O21 | C22 | C30 | H11 | 86.1° | 94.7° |
C22 | O21 | C20 | H14 | 115.4° | 78.4° |
C20 | O21 | C22 | C23 | 138.8° | 159.4° |
C20 | O21 | C22 | C30 | 23.5° | 40.5° |
O21 | C20 | C32 | O33 | 107.1° | 142.7° |
O21 | C20 | C32 | N19 | 114.7° | 118.8° |
O21 | C20 | C32 | H14 | 122.5° | 119.0° |
O21 | C20 | N19 | H14 | 122.5° | 122.4° |
O21 | C20 | C32 | C30 | 13.0° | 24.0° |
O21 | C20 | N19 | C15 | 143.1° | 139.6° |
O21 | C20 | N19 | N18 | 37.2° | 39.9° |
O21 | C20 | C32 | H12 | 130.1° | 94.7° |
C20 | O21 | C22 | H15 | 97.9° | 78.5° |
C23 | C22 | C30 | H15 | 119.8° | 122.3° |
C23 | C22 | C30 | O31 | 91.1° | 98.4° |
C23 | C22 | C30 | C32 | 148.5° | 142.8° |
C22 | C23 | H8 | H9 | 120.4° | 120.0° |
C23 | C22 | C30 | H11 | 31.8° | 24.2° |
C22 | C30 | C32 | O33 | 92.9° | 118.8° |
C22 | C30 | C32 | C20 | 25.5° | 0.0° |
C22 | C30 | O31 | C32 | 113.5° | 114.7° |
C22 | C30 | O31 | H11 | 122.1° | 122.6° |
C22 | C30 | C32 | H11 | 117.0° | 118.6° |
C30 | C22 | C23 | H8 | 68.5° | 58.2° |
C30 | C22 | C23 | H9 | 51.8° | 61.9° |
C22 | C30 | C32 | H12 | 142.8° | 118.6° |
C22 | C30 | O31 | H19 | 180.0° | 178.0° |
O33 | C32 | C20 | C30 | 120.0° | 118.7° |
O33 | C32 | C20 | H12 | 122.8° | 122.7° |
O33 | C32 | C20 | N19 | 138.2° | 98.5° |
O33 | C32 | C30 | O31 | 24.8° | 0.0° |
O33 | C32 | C30 | H12 | 124.4° | 122.6° |
O33 | C32 | C30 | H11 | 150.1° | 122.6° |
O33 | C32 | C20 | H14 | 15.5° | 23.7° |
C32 | C20 | N19 | H14 | 121.8° | 122.2° |
C20 | C32 | C30 | O31 | 143.2° | 118.8° |
C20 | C32 | C30 | H12 | 117.2° | 118.6° |
C32 | C20 | N19 | C15 | 101.2° | 105.0° |
C32 | C20 | N19 | N18 | 78.5° | 75.5° |
C20 | C32 | C30 | H11 | 91.5° | 118.6° |
C20 | C32 | O33 | H20 | 180.0° | 176.1° |
N19 | C20 | C32 | C30 | 101.7° | 142.8° |
C20 | N19 | C15 | N18 | 179.8° | 179.6° |
C20 | N19 | C15 | N14 | 0.2° | 0.4° |
C20 | N19 | C15 | C16 | 180.0° | 180.0° |
C20 | N19 | N18 | C17 | 179.8° | 180.0° |
N19 | C20 | C32 | H12 | 15.5° | 24.2° |
O31 | C30 | C32 | H11 | 125.3° | 122.6° |
O31 | C30 | C32 | H12 | 99.6° | 122.6° |
O31 | C30 | C22 | H15 | 28.7° | 23.8° |
C30 | C32 | C20 | H14 | 135.5° | 95.0° |
C32 | C30 | C22 | H15 | 91.7° | 94.9° |
C32 | C30 | O31 | H19 | 66.5° | 63.3° |
C30 | C32 | O33 | H20 | 65.2° | 61.4° |
N19 | C15 | N14 | C16 | 179.8° | 179.5° |
N19 | C15 | N14 | C12 | 179.3° | 179.6° |
C15 | N19 | N18 | C17 | 0.5° | 0.4° |
N19 | C15 | C16 | C17 | 0.0° | 0.3° |
N19 | C15 | C16 | C10 | 180.0° | 180.0° |
C15 | N19 | C20 | H14 | 20.6° | 17.2° |
N18 | N19 | C15 | N14 | 179.5° | 180.0° |
N18 | N19 | C15 | C16 | 0.2° | 0.4° |
N19 | N18 | C17 | C16 | 0.5° | 0.2° |
N19 | N18 | C17 | H7 | 179.5° | 179.7° |
N18 | N19 | C20 | H14 | 159.7° | 162.3° |
C15 | N14 | C12 | CL13 | 179.6° | 179.8° |
C15 | N14 | C12 | N11 | 0.7° | 0.1° |
N14 | C15 | C16 | C17 | 179.9° | 180.0° |
N14 | C15 | C16 | C10 | 0.2° | 0.3° |
N14 | C12 | CL13 | N11 | 179.7° | 179.7° |
C12 | N14 | C15 | C16 | 0.5° | 0.1° |
N14 | C12 | N11 | C10 | 0.2° | 0.3° |
CL13 | C12 | N11 | C10 | 180.0° | 180.0° |
C15 | C16 | C17 | N18 | 0.3° | 0.1° |
C15 | C16 | C17 | C10 | 179.9° | 179.6° |
C15 | C16 | C10 | N11 | 0.6° | 0.6° |
C15 | C16 | C10 | N9 | 179.6° | 180.0° |
C15 | C16 | C17 | H7 | 179.6° | 180.0° |
C12 | N11 | C10 | C16 | 0.5° | 0.6° |
C12 | N11 | C10 | N9 | 179.5° | 180.0° |
N18 | C17 | C16 | H7 | 180.0° | 179.9° |
N18 | C17 | C16 | C10 | 179.7° | 179.7° |
C17 | C16 | C10 | N11 | 179.4° | 179.9° |
C17 | C16 | C10 | N9 | 0.5° | 0.4° |
C16 | C10 | N11 | N9 | 179.1° | 179.5° |
C16 | C10 | N9 | C8 | 13.4° | 180.0° |
C10 | C16 | C17 | H7 | 0.3° | 0.4° |
C16 | C10 | N9 | H13 | 108.7° | 0.0° |
N11 | C10 | N9 | C8 | 167.7° | 0.5° |
N11 | C10 | N9 | H13 | 70.2° | 179.5° |
C10 | N9 | C8 | H13 | 122.1° | 180.0° |
C10 | N9 | C8 | C7 | 166.6° | 180.0° |
C10 | N9 | C8 | H5 | 46.4° | 60.0° |
C10 | N9 | C8 | H6 | 73.3° | 60.0° |
CL1 | C2 | C7 | C8 | 0.1° | 0.3° |
CL1 | C2 | C7 | C3 | 179.2° | 179.7° |
CL1 | C2 | C7 | C6 | 179.9° | 179.8° |
CL1 | C2 | C3 | C4 | 179.8° | 179.7° |
CL1 | C2 | C3 | H1 | 0.3° | 0.3° |
N9 | C8 | C7 | H5 | 120.1° | 120.0° |
N9 | C8 | C7 | H6 | 120.1° | 120.0° |
N9 | C8 | C7 | C2 | 107.2° | 80.0° |
N9 | C8 | C7 | C6 | 72.9° | 99.9° |
N9 | C8 | H5 | H6 | 119.6° | 120.0° |
C8 | C7 | C2 | C6 | 180.0° | 179.9° |
C8 | C7 | C2 | C3 | 179.3° | 180.0° |
C8 | C7 | C6 | C5 | 179.8° | 180.0° |
C8 | C7 | C6 | H4 | 0.2° | 0.0° |
C7 | C8 | H5 | H6 | 119.6° | 119.9° |
C7 | C8 | N9 | H13 | 71.3° | 0.0° |
C7 | C2 | C3 | C4 | 1.0° | 0.0° |
C2 | C7 | C6 | C5 | 0.2° | 0.1° |
C7 | C2 | C3 | H1 | 179.0° | 180.0° |
C2 | C7 | C6 | H4 | 179.8° | 179.9° |
C2 | C7 | C8 | H5 | 13.0° | 160.0° |
C2 | C7 | C8 | H6 | 132.7° | 40.1° |
C3 | C2 | C7 | C6 | 0.7° | 0.0° |
C2 | C3 | C4 | H1 | 180.0° | 180.0° |
C2 | C3 | C4 | C5 | 0.8° | 0.0° |
C2 | C3 | C4 | H2 | 179.2° | 179.9° |
C7 | C6 | C5 | H4 | 180.0° | 180.0° |
C7 | C6 | C5 | C4 | 0.0° | 0.1° |
C7 | C6 | C5 | H3 | 180.0° | 180.0° |
C6 | C7 | C8 | H5 | 167.0° | 20.1° |
C6 | C7 | C8 | H6 | 47.2° | 140.0° |
C3 | C4 | C5 | C6 | 0.2° | 0.0° |
C3 | C4 | C5 | H2 | 180.0° | 179.9° |
C3 | C4 | C5 | H3 | 179.8° | 180.0° |
C6 | C5 | C4 | H3 | 180.0° | 179.9° |
C6 | C5 | C4 | H2 | 179.8° | 180.0° |
C5 | C4 | C3 | H1 | 179.2° | 180.0° |
C4 | C5 | C6 | H4 | 180.0° | 179.9° |
H1 | C3 | C4 | H2 | 0.8° | 0.1° |
H2 | C4 | C5 | H3 | 0.2° | 0.1° |
H3 | C5 | C6 | H4 | 0.0° | 0.0° |
H5 | C8 | N9 | H13 | 168.5° | 120.0° |
H6 | C8 | N9 | H13 | 48.8° | 120.0° |
H8 | C23 | C22 | H15 | 171.9° | 64.2° |
H9 | C23 | C22 | H15 | 67.8° | 175.7° |
H11 | C30 | C32 | H12 | 25.8° | 0.0° |
H11 | C30 | C22 | H15 | 151.6° | 146.4° |
H11 | C30 | O31 | H19 | 57.9° | 59.3° |
H12 | C32 | C20 | H14 | 107.3° | 146.4° |
H12 | C32 | O33 | H20 | 58.2° | 61.2° |