PPX
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C2 | sing | 1.47Å | 1.50Å | |
N1 | HN11 | sing | 1.01Å | 1.00Å | |
N1 | HN12 | sing | 1.01Å | 1.00Å | |
C2 | C3 | sing | 1.53Å | 1.54Å | |
C2 | C10 | sing | 1.51Å | 1.54Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C3 | C4 | sing | 1.51Å | 34.89Å | |
C3 | H31 | sing | 1.09Å | 1.10Å | |
C3 | H32 | sing | 1.09Å | 1.10Å | |
C4 | C5 | doub | 1.38Å | 35.77Å | Aromatic |
C4 | C6 | sing | 1.38Å | 36.32Å | Aromatic |
C5 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C7 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C9 | H9 | sing | 1.08Å | 1.08Å | |
C10 | O11 | doub | 1.21Å | 1.23Å | |
C10 | N12 | sing | 1.35Å | 1.35Å | |
N12 | C13 | sing | 1.47Å | 1.48Å | |
N12 | C14 | sing | 1.47Å | 1.48Å | |
C13 | C16 | sing | 1.55Å | 1.48Å | |
C13 | H131 | sing | 1.09Å | 1.10Å | |
C13 | H132 | sing | 1.09Å | 1.10Å | |
C14 | C15 | sing | 1.54Å | 1.55Å | |
C14 | C17 | sing | 1.51Å | 1.52Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C15 | C16 | sing | 1.55Å | 1.52Å | |
C15 | H151 | sing | 1.09Å | 1.10Å | |
C15 | H152 | sing | 1.09Å | 1.10Å | |
C16 | H161 | sing | 1.09Å | 1.10Å | |
C16 | H162 | sing | 1.09Å | 1.10Å | |
C17 | O18 | doub | 1.21Å | 1.23Å | |
C17 | N19 | sing | 1.35Å | 1.33Å | |
N19 | C20 | sing | 1.46Å | 1.47Å | |
N19 | H19 | sing | 0.97Å | 1.00Å | |
C20 | C30 | sing | 1.53Å | 1.50Å | |
C20 | H201 | sing | 1.09Å | 1.10Å | |
C20 | H202 | sing | 1.09Å | 1.10Å | |
C30 | N27 | sing | 1.46Å | 1.42Å | |
C30 | H301 | sing | 1.09Å | 1.10Å | |
C30 | H302 | sing | 1.09Å | 1.10Å | |
N27 | C21 | sing | 1.39Å | 1.33Å | |
N27 | H27 | sing | 0.97Å | 1.00Å | |
C21 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
C21 | C26 | sing | 1.40Å | 1.40Å | Aromatic |
C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
C22 | H22 | sing | 1.08Å | 1.08Å | |
C23 | N24 | doub | 1.32Å | 1.33Å | Aromatic |
C23 | H23 | sing | 1.08Å | 1.08Å | |
N24 | C25 | sing | 1.32Å | 1.35Å | Aromatic |
C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
C25 | H25 | sing | 1.08Å | 1.08Å | |
C26 | H26 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | N1 | HN11 | 109.5° | 111.0° |
C2 | N1 | HN12 | 109.5° | 111.0° |
N1 | C2 | C3 | 109.1° | 109.5° |
N1 | C2 | C10 | 105.6° | 109.5° |
N1 | C2 | H2 | 112.6° | 109.5° |
HN11 | N1 | HN12 | 109.5° | 111.0° |
C3 | C2 | C10 | 110.6° | 109.5° |
C3 | C2 | H2 | 107.8° | 109.5° |
C2 | C3 | C4 | 42.8° | 109.5° |
C2 | C3 | H31 | 110.3° | 109.5° |
C2 | C3 | H32 | 110.3° | 109.5° |
C10 | C2 | H2 | 111.2° | 109.5° |
C2 | C10 | O11 | 119.6° | 120.0° |
C2 | C10 | N12 | 117.5° | 120.0° |
C4 | C3 | H31 | 68.2° | 109.4° |
C4 | C3 | H32 | 131.9° | 109.5° |
C3 | C4 | C5 | 3.8° | 120.0° |
C3 | C4 | C6 | 3.3° | 120.0° |
H31 | C3 | H32 | 108.6° | 109.5° |
C5 | C4 | C6 | 3.7° | 120.0° |
C4 | C5 | C7 | 115.9° | 120.0° |
C4 | C5 | H5 | 62.4° | 119.9° |
C4 | C6 | C8 | 115.6° | 120.0° |
C4 | C6 | H6 | 69.9° | 120.1° |
C7 | C5 | H5 | 165.0° | 120.0° |
C5 | C7 | C9 | 120.7° | 120.0° |
C5 | C7 | H7 | 119.6° | 120.0° |
C8 | C6 | H6 | 165.1° | 119.9° |
C6 | C8 | C9 | 119.2° | 120.0° |
C6 | C8 | H8 | 120.4° | 120.0° |
C9 | C7 | H7 | 119.7° | 120.0° |
C7 | C9 | C8 | 119.6° | 120.0° |
C7 | C9 | H9 | 120.2° | 120.0° |
C9 | C8 | H8 | 120.4° | 120.0° |
C8 | C9 | H9 | 120.2° | 120.0° |
O11 | C10 | N12 | 122.8° | 120.0° |
C10 | N12 | C13 | 125.9° | 125.7° |
C10 | N12 | C14 | 121.5° | 125.7° |
C13 | N12 | C14 | 111.5° | 108.7° |
N12 | C13 | C16 | 102.0° | 104.8° |
N12 | C13 | H131 | 112.0° | 110.4° |
N12 | C13 | H132 | 112.0° | 110.4° |
N12 | C14 | C15 | 103.0° | 107.3° |
N12 | C14 | C17 | 111.6° | 109.9° |
N12 | C14 | H14 | 113.0° | 109.9° |
C16 | C13 | H131 | 112.1° | 110.3° |
C16 | C13 | H132 | 112.1° | 110.4° |
C13 | C16 | C15 | 104.5° | 101.5° |
C13 | C16 | H161 | 111.1° | 111.1° |
C13 | C16 | H162 | 111.2° | 111.0° |
H131 | C13 | H132 | 106.8° | 110.4° |
C15 | C14 | C17 | 111.2° | 109.9° |
C15 | C14 | H14 | 113.4° | 109.9° |
C14 | C15 | C16 | 104.8° | 102.9° |
C14 | C15 | H151 | 111.1° | 110.7° |
C14 | C15 | H152 | 111.1° | 110.7° |
C17 | C14 | H14 | 105.0° | 110.0° |
C14 | C17 | O18 | 120.6° | 120.0° |
C14 | C17 | N19 | 117.2° | 120.1° |
C16 | C15 | H151 | 111.1° | 110.6° |
C16 | C15 | H152 | 111.1° | 110.8° |
C15 | C16 | H161 | 111.2° | 111.1° |
C15 | C16 | H162 | 111.2° | 110.9° |
H151 | C15 | H152 | 107.8° | 110.8° |
H161 | C16 | H162 | 107.7° | 110.9° |
O18 | C17 | N19 | 122.2° | 120.0° |
C17 | N19 | C20 | 123.7° | 120.0° |
C17 | N19 | H19 | 118.2° | 120.0° |
C20 | N19 | H19 | 118.2° | 120.0° |
N19 | C20 | C30 | 111.8° | 109.5° |
N19 | C20 | H201 | 108.7° | 109.5° |
N19 | C20 | H202 | 108.7° | 109.4° |
C30 | C20 | H201 | 108.7° | 109.5° |
C30 | C20 | H202 | 108.7° | 109.4° |
C20 | C30 | N27 | 108.0° | 109.5° |
C20 | C30 | H301 | 110.0° | 109.5° |
C20 | C30 | H302 | 110.0° | 109.4° |
H201 | C20 | H202 | 110.2° | 109.4° |
N27 | C30 | H301 | 110.0° | 109.5° |
N27 | C30 | H302 | 110.0° | 109.4° |
C30 | N27 | C21 | 121.7° | 120.0° |
C30 | N27 | H27 | 105.6° | 120.0° |
H301 | C30 | H302 | 109.0° | 109.4° |
C21 | N27 | H27 | 105.6° | 120.0° |
N27 | C21 | C22 | 116.3° | 120.9° |
N27 | C21 | C26 | 124.7° | 120.8° |
C22 | C21 | C26 | 118.9° | 118.3° |
C21 | C22 | C23 | 119.8° | 119.1° |
C21 | C22 | H22 | 120.1° | 120.5° |
C21 | C26 | C25 | 118.9° | 119.1° |
C21 | C26 | H26 | 120.5° | 120.5° |
C23 | C22 | H22 | 120.1° | 120.5° |
C22 | C23 | N24 | 120.5° | 120.9° |
C22 | C23 | H23 | 119.8° | 119.6° |
N24 | C23 | H23 | 119.7° | 119.5° |
C23 | N24 | C25 | 121.0° | 121.9° |
N24 | C25 | C26 | 120.9° | 120.8° |
N24 | C25 | H25 | 119.6° | 119.6° |
C26 | C25 | H25 | 119.6° | 119.6° |
C25 | C26 | H26 | 120.6° | 120.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | N1 | HN11 | HN12 | 120.0° | 123.9° |
N1 | C2 | C3 | C10 | 115.7° | 120.0° |
N1 | C2 | C3 | H2 | 122.6° | 120.0° |
N1 | C2 | C10 | H2 | 122.4° | 120.0° |
N1 | C2 | C3 | C4 | 86.5° | 65.0° |
N1 | C2 | C3 | H31 | 76.0° | 175.0° |
N1 | C2 | C3 | H32 | 43.9° | 55.0° |
N1 | C2 | C10 | O11 | 47.1° | 20.0° |
N1 | C2 | C10 | N12 | 129.7° | 160.0° |
HN11 | N1 | C2 | C3 | 180.0° | 60.0° |
HN11 | N1 | C2 | C10 | 61.1° | 60.0° |
HN11 | N1 | C2 | H2 | 60.4° | 180.0° |
HN12 | N1 | C2 | C3 | 60.0° | 176.0° |
HN12 | N1 | C2 | C10 | 178.8° | 64.0° |
HN12 | N1 | C2 | H2 | 59.7° | 56.0° |
C3 | C2 | C10 | H2 | 119.7° | 120.0° |
C2 | C3 | C4 | H31 | 169.4° | 120.0° |
C2 | C3 | C4 | H32 | 73.5° | 120.0° |
C2 | C3 | H31 | H32 | 121.0° | 120.0° |
C2 | C3 | C4 | C5 | 118.0° | 90.0° |
C2 | C3 | C4 | C6 | 56.6° | 90.3° |
C3 | C2 | C10 | O11 | 70.8° | 100.0° |
C3 | C2 | C10 | N12 | 112.5° | 80.0° |
C10 | C2 | C3 | C4 | 29.1° | 175.0° |
C10 | C2 | C3 | H31 | 39.7° | 55.0° |
C10 | C2 | C3 | H32 | 159.6° | 65.0° |
C2 | C10 | O11 | N12 | 176.5° | 180.0° |
C2 | C10 | N12 | C13 | 13.4° | 0.1° |
C2 | C10 | N12 | C14 | 179.3° | 179.7° |
H2 | C2 | C3 | C4 | 150.9° | 55.0° |
H2 | C2 | C3 | H31 | 161.4° | 65.0° |
H2 | C2 | C3 | H32 | 78.6° | 175.0° |
H2 | C2 | C10 | O11 | 169.5° | 140.0° |
H2 | C2 | C10 | N12 | 7.3° | 40.0° |
C4 | C3 | H31 | H32 | 128.7° | 120.0° |
C3 | C4 | C5 | C6 | 52.0° | 179.7° |
C3 | C4 | C5 | C7 | 147.7° | 180.0° |
C3 | C4 | C5 | H5 | 49.0° | 0.0° |
C3 | C4 | C6 | C8 | 149.8° | 180.0° |
C3 | C4 | C6 | H6 | 45.2° | 0.1° |
H31 | C3 | C4 | C5 | 72.6° | 30.0° |
H31 | C3 | C4 | C6 | 134.0° | 149.7° |
H32 | C3 | C4 | C5 | 168.5° | 150.0° |
H32 | C3 | C4 | C6 | 130.1° | 29.7° |
C4 | C5 | C7 | H5 | 79.5° | 180.0° |
C5 | C4 | C6 | C8 | 83.1° | 0.3° |
C5 | C4 | C6 | H6 | 111.9° | 179.7° |
C4 | C5 | C7 | C9 | 102.3° | 0.0° |
C4 | C5 | C7 | H7 | 77.7° | 179.9° |
C6 | C4 | C5 | C7 | 95.7° | 0.3° |
C6 | C4 | C5 | H5 | 101.0° | 179.7° |
C4 | C6 | C8 | H6 | 108.9° | 179.9° |
C4 | C6 | C8 | C9 | 72.9° | 0.0° |
C4 | C6 | C8 | H8 | 107.2° | 180.0° |
C5 | C7 | C9 | H7 | 180.0° | 179.9° |
C5 | C7 | C9 | C8 | 1.0° | 0.3° |
C5 | C7 | C9 | H9 | 179.0° | 180.0° |
H5 | C5 | C7 | C9 | 178.2° | 180.0° |
H5 | C5 | C7 | H7 | 1.8° | 0.1° |
C6 | C8 | C9 | C7 | 1.0° | 0.3° |
C6 | C8 | C9 | H8 | 180.0° | 179.9° |
C6 | C8 | C9 | H9 | 179.0° | 180.0° |
H6 | C6 | C8 | C9 | 178.2° | 180.0° |
H6 | C6 | C8 | H8 | 1.7° | 0.1° |
C7 | C9 | C8 | H9 | 180.0° | 179.7° |
C7 | C9 | C8 | H8 | 178.9° | 179.7° |
H7 | C7 | C9 | C8 | 179.0° | 179.8° |
H7 | C7 | C9 | H9 | 1.0° | 0.1° |
H8 | C8 | C9 | H9 | 1.0° | 0.0° |
O11 | C10 | N12 | C13 | 163.2° | 179.9° |
O11 | C10 | N12 | C14 | 4.1° | 0.4° |
C10 | N12 | C13 | C14 | 168.4° | 179.6° |
C10 | N12 | C13 | C16 | 163.6° | 155.9° |
C10 | N12 | C13 | H131 | 43.5° | 37.2° |
C10 | N12 | C13 | H132 | 76.4° | 85.2° |
C10 | N12 | C14 | C15 | 176.0° | 179.0° |
C10 | N12 | C14 | C17 | 56.7° | 61.5° |
C10 | N12 | C14 | H14 | 61.4° | 59.6° |
N12 | C13 | C16 | H131 | 120.0° | 118.8° |
N12 | C13 | C16 | H132 | 120.0° | 118.9° |
N12 | C13 | H131 | H132 | 123.0° | 122.4° |
C13 | N12 | C14 | C15 | 7.0° | 1.3° |
C13 | N12 | C14 | C17 | 112.3° | 118.1° |
C13 | N12 | C14 | H14 | 129.7° | 120.8° |
N12 | C13 | C16 | C15 | 37.4° | 37.2° |
N12 | C13 | C16 | H161 | 82.6° | 81.0° |
N12 | C13 | C16 | H162 | 157.4° | 155.1° |
C14 | N12 | C13 | C16 | 28.1° | 24.5° |
C14 | N12 | C13 | H131 | 148.1° | 143.2° |
C14 | N12 | C13 | H132 | 91.9° | 94.4° |
N12 | C14 | C15 | C17 | 119.6° | 119.5° |
N12 | C14 | C15 | H14 | 122.4° | 119.4° |
N12 | C14 | C17 | H14 | 122.7° | 121.1° |
N12 | C14 | C15 | C16 | 16.4° | 22.0° |
N12 | C14 | C15 | H151 | 103.6° | 96.2° |
N12 | C14 | C15 | H152 | 136.4° | 140.5° |
N12 | C14 | C17 | O18 | 51.5° | 0.0° |
N12 | C14 | C17 | N19 | 127.9° | 180.0° |
C16 | C13 | H131 | H132 | 123.1° | 122.3° |
C13 | C16 | C15 | C14 | 34.1° | 35.5° |
C13 | C16 | C15 | H161 | 120.0° | 118.2° |
C13 | C16 | C15 | H162 | 120.0° | 118.0° |
C13 | C16 | C15 | H151 | 85.9° | 82.8° |
C13 | C16 | C15 | H152 | 154.1° | 153.9° |
C13 | C16 | H161 | H162 | 122.0° | 123.9° |
H131 | C13 | C16 | C15 | 157.3° | 156.0° |
H131 | C13 | C16 | H161 | 37.3° | 37.8° |
H131 | C13 | C16 | H162 | 82.6° | 86.1° |
H132 | C13 | C16 | C15 | 82.6° | 81.7° |
H132 | C13 | C16 | H161 | 157.4° | 160.1° |
H132 | C13 | C16 | H162 | 37.4° | 36.2° |
C15 | C14 | C17 | H14 | 123.0° | 121.1° |
C14 | C15 | C16 | H151 | 120.0° | 118.3° |
C14 | C15 | C16 | H152 | 120.0° | 118.4° |
C14 | C15 | H151 | H152 | 121.9° | 123.3° |
C14 | C15 | C16 | H161 | 85.9° | 82.7° |
C14 | C15 | C16 | H162 | 154.1° | 153.5° |
C15 | C14 | C17 | O18 | 62.9° | 117.8° |
C15 | C14 | C17 | N19 | 117.8° | 62.2° |
C17 | C14 | C15 | C16 | 136.0° | 141.5° |
C17 | C14 | C15 | H151 | 16.0° | 23.3° |
C17 | C14 | C15 | H152 | 104.0° | 100.0° |
C14 | C17 | O18 | N19 | 179.3° | 180.0° |
C14 | C17 | N19 | C20 | 179.0° | 180.0° |
C14 | C17 | N19 | H19 | 1.0° | 0.0° |
H14 | C14 | C15 | C16 | 105.9° | 97.4° |
H14 | C14 | C15 | H151 | 134.0° | 144.4° |
H14 | C14 | C15 | H152 | 14.0° | 21.1° |
H14 | C14 | C17 | O18 | 174.2° | 121.1° |
H14 | C14 | C17 | N19 | 5.2° | 58.9° |
C16 | C15 | H151 | H152 | 121.9° | 123.3° |
C15 | C16 | H161 | H162 | 122.0° | 123.8° |
H151 | C15 | C16 | H161 | 154.1° | 159.0° |
H151 | C15 | C16 | H162 | 34.1° | 35.2° |
H152 | C15 | C16 | H161 | 34.1° | 35.7° |
H152 | C15 | C16 | H162 | 85.9° | 88.1° |
O18 | C17 | N19 | C20 | 0.3° | 0.0° |
O18 | C17 | N19 | H19 | 179.7° | 180.0° |
C17 | N19 | C20 | H19 | 180.0° | 180.0° |
C17 | N19 | C20 | C30 | 147.2° | 180.0° |
C17 | N19 | C20 | H201 | 92.8° | 59.9° |
C17 | N19 | C20 | H202 | 27.2° | 60.0° |
N19 | C20 | C30 | H201 | 120.0° | 120.1° |
N19 | C20 | C30 | H202 | 120.0° | 119.9° |
N19 | C20 | H201 | H202 | 119.0° | 119.9° |
N19 | C20 | C30 | N27 | 100.6° | NaN° |
N19 | C20 | C30 | H301 | 19.4° | 59.9° |
N19 | C20 | C30 | H302 | 139.4° | 60.1° |
H19 | N19 | C20 | C30 | 32.9° | 0.1° |
H19 | N19 | C20 | H201 | 87.2° | 120.0° |
H19 | N19 | C20 | H202 | 152.9° | 120.0° |
C30 | C20 | H201 | H202 | 119.0° | 120.0° |
C20 | C30 | N27 | H301 | 120.0° | 120.1° |
C20 | C30 | N27 | H302 | 120.0° | 120.0° |
C20 | C30 | H301 | H302 | 120.6° | 120.0° |
C20 | C30 | N27 | C21 | 168.6° | 180.0° |
C20 | C30 | N27 | H27 | 71.4° | 0.1° |
H201 | C20 | C30 | N27 | 139.4° | 59.9° |
H201 | C20 | C30 | H301 | 100.6° | 180.0° |
H201 | C20 | C30 | H302 | 19.4° | 60.0° |
H202 | C20 | C30 | N27 | 19.4° | 60.1° |
H202 | C20 | C30 | H301 | 139.4° | 60.0° |
H202 | C20 | C30 | H302 | 100.6° | NaN° |
N27 | C30 | H301 | H302 | 120.6° | 119.9° |
C30 | N27 | C21 | H27 | 120.0° | 180.0° |
C30 | N27 | C21 | C22 | 172.9° | 180.0° |
C30 | N27 | C21 | C26 | 9.9° | 0.3° |
H301 | C30 | N27 | C21 | 48.6° | 60.0° |
H301 | C30 | N27 | H27 | 168.5° | 120.0° |
H302 | C30 | N27 | C21 | 71.4° | 60.0° |
H302 | C30 | N27 | H27 | 48.6° | 120.0° |
N27 | C21 | C22 | C26 | 177.5° | 179.7° |
N27 | C21 | C22 | C23 | 178.0° | 180.0° |
N27 | C21 | C22 | H22 | 2.0° | 0.1° |
N27 | C21 | C26 | C25 | 177.7° | 179.7° |
N27 | C21 | C26 | H26 | 2.3° | 0.0° |
H27 | N27 | C21 | C22 | 52.9° | 0.0° |
H27 | N27 | C21 | C26 | 129.8° | 179.7° |
C21 | C22 | C23 | H22 | 180.0° | 179.9° |
C21 | C22 | C23 | N24 | 0.8° | 0.0° |
C21 | C22 | C23 | H23 | 179.2° | 180.0° |
C22 | C21 | C26 | C25 | 0.5° | 0.6° |
C22 | C21 | C26 | H26 | 179.5° | 179.7° |
C26 | C21 | C22 | C23 | 0.5° | 0.3° |
C26 | C21 | C22 | H22 | 179.4° | 179.7° |
C21 | C26 | C25 | N24 | 0.7° | 0.6° |
C21 | C26 | C25 | H26 | 180.0° | 179.7° |
C21 | C26 | C25 | H25 | 179.3° | 179.7° |
C22 | C23 | N24 | H23 | 180.0° | 180.0° |
C22 | C23 | N24 | C25 | 0.9° | 0.0° |
H22 | C22 | C23 | N24 | 179.2° | 180.0° |
H22 | C22 | C23 | H23 | 0.8° | 0.1° |
C23 | N24 | C25 | C26 | 0.9° | 0.3° |
C23 | N24 | C25 | H25 | 179.1° | 180.0° |
H23 | C23 | N24 | C25 | 179.1° | 180.0° |
N24 | C25 | C26 | H25 | 180.0° | 179.7° |
N24 | C25 | C26 | H26 | 179.3° | 179.7° |
H25 | C25 | C26 | H26 | 0.7° | 0.0° |