4NP
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
P | O1 | sing | 1.61Å | 1.67Å | |
P | O2 | doub | 1.48Å | 1.51Å | |
P | O3 | sing | 1.61Å | 1.52Å | |
P | O4 | sing | 1.61Å | 1.50Å | |
O1 | C1 | sing | 1.36Å | 1.37Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
C1 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
C1 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
C2 | H21 | sing | 1.08Å | 1.10Å | |
C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
C3 | H31 | sing | 1.08Å | 1.10Å | |
C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
C4 | N | sing | 1.48Å | 1.49Å | |
C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
C5 | H51 | sing | 1.08Å | 1.10Å | |
C6 | H61 | sing | 1.08Å | 1.10Å | |
N | O5 | sing | 1.22Å | 1.21Å | |
N | O6 | doub | 1.22Å | 1.22Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | P | O2 | 101.9° | 109.5° |
O1 | P | O3 | 106.5° | 109.5° |
O1 | P | O4 | 104.3° | 109.5° |
P | O1 | C1 | 126.8° | 106.9° |
O2 | P | O3 | 116.4° | 109.5° |
O2 | P | O4 | 114.2° | 109.4° |
O3 | P | O4 | 111.9° | 109.5° |
P | O3 | HO3 | 106.5° | 106.8° |
P | O4 | HO4 | 104.3° | 106.8° |
O1 | C1 | C2 | 120.1° | 120.1° |
O1 | C1 | C6 | 120.5° | 120.0° |
C2 | C1 | C6 | 119.4° | 119.9° |
C1 | C2 | C3 | 120.0° | 119.9° |
C1 | C2 | H21 | 120.4° | 120.0° |
C1 | C6 | C5 | 120.0° | 119.9° |
C1 | C6 | H61 | 120.9° | 120.1° |
C3 | C2 | H21 | 119.6° | 120.0° |
C2 | C3 | C4 | 119.8° | 120.0° |
C2 | C3 | H31 | 120.2° | 120.0° |
C4 | C3 | H31 | 120.0° | 120.0° |
C3 | C4 | C5 | 121.6° | 120.1° |
C3 | C4 | N | 119.0° | 119.9° |
C5 | C4 | N | 119.4° | 119.9° |
C4 | C5 | C6 | 119.1° | 120.1° |
C4 | C5 | H51 | 120.2° | 120.0° |
C4 | N | O5 | 117.6° | 120.0° |
C4 | N | O6 | 118.3° | 120.0° |
C6 | C5 | H51 | 120.7° | 120.0° |
C5 | C6 | H61 | 119.1° | 120.0° |
O5 | N | O6 | 124.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | P | O2 | O3 | 115.4° | 120.1° |
O1 | P | O2 | O4 | 111.8° | 120.0° |
O1 | P | O3 | O4 | 113.4° | 120.0° |
O1 | P | O3 | HO3 | 180.0° | 180.0° |
O1 | P | O4 | HO4 | 180.0° | 60.0° |
P | O1 | C1 | C2 | 37.9° | 90.2° |
P | O1 | C1 | C6 | 141.8° | 90.0° |
O2 | P | O3 | O4 | 133.8° | 119.9° |
O2 | P | O1 | C1 | 156.2° | 55.0° |
O2 | P | O3 | HO3 | 67.2° | 60.0° |
O2 | P | O4 | HO4 | 69.6° | 180.0° |
O3 | P | O1 | C1 | 33.8° | 175.0° |
O3 | P | O4 | HO4 | 65.2° | 60.0° |
O4 | P | O1 | C1 | 84.7° | 64.9° |
O4 | P | O3 | HO3 | 66.6° | 59.9° |
O1 | C1 | C2 | C6 | 179.7° | 179.8° |
O1 | C1 | C2 | C3 | 179.2° | 179.7° |
O1 | C1 | C2 | H21 | 0.8° | 0.2° |
O1 | C1 | C6 | C5 | 179.3° | 180.0° |
O1 | C1 | C6 | H61 | 0.7° | 0.0° |
C1 | C2 | C3 | H21 | 180.0° | 179.5° |
C1 | C2 | C3 | C4 | 0.2° | 0.5° |
C1 | C2 | C3 | H31 | 179.7° | 179.8° |
C2 | C1 | C6 | C5 | 0.4° | 0.2° |
C2 | C1 | C6 | H61 | 179.6° | 179.8° |
C6 | C1 | C2 | C3 | 0.5° | 0.5° |
C6 | C1 | C2 | H21 | 179.5° | 180.0° |
C1 | C6 | C5 | C4 | 0.1° | 0.1° |
C1 | C6 | C5 | H61 | 180.0° | 180.0° |
C1 | C6 | C5 | H51 | 179.9° | 180.0° |
C2 | C3 | C4 | H31 | 180.0° | 179.7° |
C2 | C3 | C4 | C5 | 0.3° | 0.3° |
C2 | C3 | C4 | N | 179.5° | 179.7° |
H21 | C2 | C3 | C4 | 179.8° | 180.0° |
H21 | C2 | C3 | H31 | 0.2° | 0.3° |
C3 | C4 | C5 | N | 179.8° | 180.0° |
C3 | C4 | C5 | C6 | 0.5° | 0.0° |
C3 | C4 | C5 | H51 | 179.5° | 180.0° |
C3 | C4 | N | O5 | 162.6° | 179.9° |
C3 | C4 | N | O6 | 18.4° | 0.0° |
H31 | C3 | C4 | C5 | 179.8° | 180.0° |
H31 | C3 | C4 | N | 0.5° | 0.0° |
C4 | C5 | C6 | H51 | 180.0° | 180.0° |
C4 | C5 | C6 | H61 | 179.9° | 180.0° |
C5 | C4 | N | O5 | 17.7° | 0.1° |
C5 | C4 | N | O6 | 161.4° | 180.0° |
N | C4 | C5 | C6 | 179.3° | 180.0° |
N | C4 | C5 | H51 | 0.7° | 0.0° |
C4 | N | O5 | O6 | 179.0° | 179.9° |
H51 | C5 | C6 | H61 | 0.1° | 0.0° |