PX1
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C0 | doub | 1.39Å | 1.51Å | |
C1 | C2 | sing | 1.49Å | 1.39Å | |
C1 | C11 | sing | 1.48Å | 1.42Å | |
C0 | O1 | sing | 1.35Å | 1.24Å | |
O1 | H4 | sing | 0.97Å | 0.95Å | |
C2 | N2 | doub | 1.31Å | 1.32Å | |
C2 | C3 | sing | 1.49Å | 1.52Å | |
N2 | H3 | sing | 0.97Å | 1.00Å | |
C3 | O3 | doub | 1.22Å | 1.25Å | |
C3 | C4 | sing | 1.40Å | 1.43Å | |
C4 | C12 | doub | 1.37Å | 1.35Å | |
C4 | C15 | sing | 1.51Å | 1.51Å | |
O5 | C12 | sing | 1.35Å | 1.35Å | |
O5 | C13 | sing | 1.36Å | 1.38Å | |
C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
C6 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
C6 | C16 | sing | 1.51Å | 1.52Å | |
C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
C7 | N7 | sing | 1.39Å | 1.34Å | |
C8 | C9 | doub | 1.39Å | 1.37Å | Aromatic |
C8 | H8 | sing | 1.08Å | 1.08Å | |
C9 | C0' | sing | 1.47Å | 1.51Å | |
C9 | C14 | sing | 1.42Å | 1.40Å | Aromatic |
C0' | O1' | doub | 1.21Å | 1.24Å | |
N10 | C11 | doub | 1.31Å | 1.32Å | |
N10 | C14 | sing | 1.35Å | 1.38Å | |
C11 | C12 | sing | 1.47Å | 1.47Å | |
C13 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
C15 | H151 | sing | 1.09Å | 1.10Å | |
C15 | H152 | sing | 1.09Å | 1.10Å | |
C15 | H153 | sing | 1.09Å | 1.10Å | |
C16 | H161 | sing | 1.09Å | 1.10Å | |
C16 | H162 | sing | 1.09Å | 1.10Å | |
C16 | H163 | sing | 1.09Å | 1.10Å | |
N7 | H7N1 | sing | 0.97Å | 1.00Å | |
N7 | H7N2 | sing | 0.97Å | 1.00Å | |
C0' | OXT' | sing | 1.35Å | 74.48Å | |
C0 | OXT | sing | 1.35Å | 78.91Å | |
OXT' | HXT' | sing | 0.97Å | 0.00Å | |
OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C0 | C1 | C2 | 118.8° | 123.0° |
C0 | C1 | C11 | 121.6° | 122.9° |
C1 | C0 | O1 | 119.9° | 120.0° |
C1 | C0 | OXT | 63.3° | 120.0° |
C2 | C1 | C11 | 119.6° | 114.1° |
C1 | C2 | N2 | 126.2° | 122.1° |
C1 | C2 | C3 | 120.4° | 115.8° |
C1 | C11 | N10 | 120.9° | 122.3° |
C1 | C11 | C12 | 118.1° | 117.9° |
C0 | O1 | H4 | 109.5° | 117.0° |
O1 | C0 | OXT | 103.9° | 120.0° |
N2 | C2 | C3 | 113.3° | 122.1° |
C2 | N2 | H3 | 112.0° | 120.1° |
C2 | C3 | O3 | 117.5° | 120.2° |
C2 | C3 | C4 | 119.0° | 119.7° |
O3 | C3 | C4 | 123.4° | 120.2° |
C3 | C4 | C12 | 117.9° | 122.0° |
C3 | C4 | C15 | 120.7° | 119.0° |
C12 | C4 | C15 | 121.4° | 119.0° |
C4 | C12 | O5 | 116.6° | 121.4° |
C4 | C12 | C11 | 124.8° | 120.6° |
C4 | C15 | H151 | 109.5° | 109.5° |
C4 | C15 | H152 | 109.5° | 109.4° |
C4 | C15 | H153 | 109.5° | 109.4° |
C12 | O5 | C13 | 120.5° | 116.3° |
O5 | C12 | C11 | 118.5° | 118.0° |
O5 | C13 | C6 | 116.0° | 119.7° |
O5 | C13 | C14 | 119.0° | 120.5° |
C7 | C6 | C13 | 117.1° | 120.4° |
C7 | C6 | C16 | 122.5° | 119.8° |
C6 | C7 | C8 | 119.0° | 120.5° |
C6 | C7 | N7 | 121.0° | 119.7° |
C13 | C6 | C16 | 120.4° | 119.8° |
C6 | C13 | C14 | 125.1° | 119.9° |
C6 | C16 | H161 | 109.5° | 109.5° |
C6 | C16 | H162 | 109.5° | 109.5° |
C6 | C16 | H163 | 109.5° | 109.5° |
C8 | C7 | N7 | 120.0° | 119.7° |
C7 | C8 | C9 | 122.8° | 119.7° |
C7 | C8 | H8 | 118.6° | 119.9° |
C7 | N7 | H7N1 | 109.5° | 120.0° |
C7 | N7 | H7N2 | 109.5° | 120.0° |
C9 | C8 | H8 | 118.6° | 120.3° |
C8 | C9 | C0' | 117.8° | 120.3° |
C8 | C9 | C14 | 119.5° | 120.1° |
C0' | C9 | C14 | 122.7° | 119.7° |
C9 | C0' | O1' | 118.8° | 120.0° |
C9 | C0' | OXT' | 68.9° | 120.0° |
C9 | C14 | N10 | 121.3° | 119.8° |
C9 | C14 | C13 | 116.5° | 119.3° |
O1' | C0' | OXT' | 103.0° | 120.0° |
C11 | N10 | C14 | 118.8° | 119.2° |
N10 | C11 | C12 | 121.0° | 119.8° |
N10 | C14 | C13 | 122.1° | 120.9° |
H151 | C15 | H152 | 109.5° | 109.5° |
H151 | C15 | H153 | 109.5° | 109.5° |
H152 | C15 | H153 | 109.5° | 109.5° |
H161 | C16 | H162 | 109.5° | 109.4° |
H161 | C16 | H163 | 109.5° | 109.4° |
H162 | C16 | H163 | 109.4° | 109.5° |
H7N1 | N7 | H7N2 | 109.5° | 120.0° |
C0' | OXT' | HXT' | 90.0° | 117.0° |
C0 | OXT | HXT | 90.0° | 117.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C0 | C1 | C2 | C11 | 179.3° | 179.7° |
C1 | C0 | O1 | OXT | 67.0° | 180.0° |
C1 | C0 | O1 | H4 | 180.0° | 180.0° |
C0 | C1 | C2 | N2 | 1.7° | 36.4° |
C0 | C1 | C2 | C3 | 179.6° | 143.5° |
C0 | C1 | C11 | N10 | 1.6° | 33.5° |
C0 | C1 | C11 | C12 | 179.8° | 147.5° |
C1 | C0 | OXT | HXT | 90.0° | 180.0° |
C2 | C1 | C0 | O1 | 74.2° | 0.0° |
C1 | C2 | N2 | C3 | 178.8° | 179.9° |
C1 | C2 | N2 | H3 | 178.8° | 180.0° |
C1 | C2 | C3 | O3 | 179.5° | 158.3° |
C1 | C2 | C3 | C4 | 0.0° | 21.7° |
C2 | C1 | C11 | N10 | 179.2° | 146.7° |
C2 | C1 | C11 | C12 | 1.0° | 32.2° |
C2 | C1 | C0 | OXT | 165.4° | 180.0° |
C11 | C1 | C0 | O1 | 106.6° | 179.7° |
C11 | C1 | C2 | N2 | 179.0° | 143.9° |
C11 | C1 | C2 | C3 | 0.3° | 36.2° |
C1 | C11 | C12 | C4 | 1.4° | 12.6° |
C1 | C11 | C12 | O5 | 179.3° | 164.8° |
C1 | C11 | N10 | C12 | 178.2° | 178.9° |
C1 | C11 | N10 | C14 | 177.7° | 177.7° |
C11 | C1 | C0 | OXT | 15.3° | 0.3° |
O1 | C0 | OXT | HXT | 90.0° | 0.0° |
H4 | O1 | C0 | OXT | 113.0° | 0.0° |
N2 | C2 | C3 | O3 | 0.6° | 21.6° |
N2 | C2 | C3 | C4 | 178.8° | 158.4° |
C3 | C2 | N2 | H3 | 0.0° | 0.1° |
C2 | C3 | O3 | C4 | 179.4° | 180.0° |
C2 | C3 | C4 | C12 | 0.3° | 1.1° |
C2 | C3 | C4 | C15 | 179.1° | 178.8° |
O3 | C3 | C4 | C12 | 179.1° | 178.8° |
O3 | C3 | C4 | C15 | 0.3° | 1.3° |
C3 | C4 | C12 | C15 | 178.8° | 179.9° |
C3 | C4 | C12 | O5 | 179.0° | 179.0° |
C3 | C4 | C12 | C11 | 1.1° | 3.7° |
C3 | C4 | C15 | H151 | 180.0° | 0.0° |
C3 | C4 | C15 | H152 | 60.0° | 120.0° |
C3 | C4 | C15 | H153 | 60.0° | 120.0° |
C4 | C12 | O5 | C11 | 178.1° | 177.4° |
C4 | C12 | O5 | C13 | 177.7° | 155.3° |
C4 | C12 | C11 | N10 | 179.6° | 166.4° |
C12 | C4 | C15 | H151 | 1.2° | 179.9° |
C12 | C4 | C15 | H152 | 121.2° | 60.0° |
C12 | C4 | C15 | H153 | 118.8° | 59.9° |
C15 | C4 | C12 | O5 | 2.2° | 0.9° |
C15 | C4 | C12 | C11 | 179.9° | 176.4° |
C4 | C15 | H151 | H152 | 120.0° | 120.0° |
C4 | C15 | H151 | H153 | 120.0° | 120.0° |
C4 | C15 | H152 | H153 | 120.0° | 119.9° |
C12 | O5 | C13 | C6 | 177.7° | 158.3° |
O5 | C12 | C11 | N10 | 2.5° | 16.2° |
C12 | O5 | C13 | C14 | 3.1° | 22.5° |
O5 | C13 | C6 | C7 | 177.1° | 177.7° |
O5 | C13 | C6 | C14 | 179.2° | 179.2° |
O5 | C13 | C6 | C16 | 1.1° | 2.2° |
O5 | C13 | C14 | C9 | 176.8° | 175.7° |
O5 | C13 | C14 | N10 | 0.0° | 5.4° |
C13 | O5 | C12 | C11 | 4.3° | 27.3° |
C7 | C6 | C13 | C16 | 178.2° | 179.9° |
C6 | C7 | C8 | N7 | 178.1° | 179.9° |
C6 | C7 | C8 | C9 | 3.0° | 0.1° |
C6 | C7 | C8 | H8 | 177.0° | 179.0° |
C7 | C6 | C13 | C14 | 2.1° | 1.5° |
C7 | C6 | C16 | H161 | 89.0° | 90.0° |
C7 | C6 | C16 | H162 | 151.0° | 150.0° |
C7 | C6 | C16 | H163 | 31.0° | 30.0° |
C6 | C7 | N7 | H7N1 | 180.0° | 0.0° |
C6 | C7 | N7 | H7N2 | 60.0° | 179.9° |
C13 | C6 | C7 | C8 | 0.7° | 0.3° |
C13 | C6 | C7 | N7 | 178.8° | 179.6° |
C6 | C13 | C14 | C9 | 2.4° | 3.5° |
C6 | C13 | C14 | N10 | 179.1° | 175.4° |
C13 | C6 | C16 | H161 | 89.1° | 90.0° |
C13 | C6 | C16 | H162 | 30.9° | 30.0° |
C13 | C6 | C16 | H163 | 150.9° | 150.0° |
C16 | C6 | C7 | C8 | 177.5° | 179.6° |
C16 | C6 | C7 | N7 | 0.6° | 0.5° |
C16 | C6 | C13 | C14 | 179.7° | 178.6° |
C6 | C16 | H161 | H162 | 120.0° | 120.1° |
C6 | C16 | H161 | H163 | 120.0° | 120.0° |
C6 | C16 | H162 | H163 | 120.0° | 120.0° |
C7 | C8 | C9 | H8 | 180.0° | 179.1° |
C7 | C8 | C9 | C0' | 180.0° | 179.2° |
C7 | C8 | C9 | C14 | 2.7° | 2.0° |
C8 | C7 | N7 | H7N1 | 1.9° | 180.0° |
C8 | C7 | N7 | H7N2 | 118.1° | 0.0° |
N7 | C7 | C8 | C9 | 178.9° | 179.8° |
N7 | C7 | C8 | H8 | 1.1° | 1.1° |
C7 | N7 | H7N1 | H7N2 | 120.0° | 180.0° |
C8 | C9 | C0' | C14 | 177.3° | 178.8° |
C8 | C9 | C0' | O1' | 77.0° | 180.0° |
C8 | C9 | C14 | N10 | 176.8° | 175.1° |
C8 | C9 | C14 | C13 | 0.0° | 3.8° |
C8 | C9 | C0' | OXT' | 16.6° | 0.0° |
H8 | C8 | C9 | C0' | 0.0° | 0.2° |
H8 | C8 | C9 | C14 | 177.3° | 179.0° |
C9 | C0' | O1' | OXT' | 72.9° | 180.0° |
C0' | C9 | C14 | N10 | 0.5° | 3.7° |
C0' | C9 | C14 | C13 | 177.2° | 177.4° |
C9 | C0' | OXT' | HXT' | 90.0° | 179.9° |
C14 | C9 | C0' | O1' | 100.3° | 1.2° |
C9 | C14 | N10 | C11 | 178.3° | 172.3° |
C9 | C14 | N10 | C13 | 176.6° | 178.9° |
C14 | C9 | C0' | OXT' | 166.1° | 178.8° |
O1' | C0' | OXT' | HXT' | 90.0° | 0.1° |
C11 | N10 | C14 | C13 | 1.8° | 6.6° |
C14 | N10 | C11 | C12 | 0.5° | 1.2° |
H151 | C15 | H152 | H153 | 120.0° | 120.0° |
H161 | C16 | H162 | H163 | 120.0° | 119.9° |