Q02
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | P | doub | 1.48Å | 1.60Å | |
C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
O | P | sing | 1.61Å | 1.49Å | |
P | O2 | sing | 1.61Å | 1.61Å | |
P | C | sing | 1.82Å | 1.83Å | |
C1 | C | sing | 1.51Å | 1.49Å | |
C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
C | N | sing | 1.47Å | 1.45Å | |
O | H1 | sing | 0.97Å | 0.95Å | |
O2 | H2 | sing | 0.97Å | 0.95Å | |
C | H3 | sing | 1.09Å | 1.10Å | |
N | H4 | sing | 1.01Å | 1.00Å | |
N | H5 | sing | 1.01Å | 1.00Å | |
C6 | H7 | sing | 1.08Å | 1.08Å | |
C5 | H8 | sing | 1.08Å | 1.08Å | |
C4 | H9 | sing | 1.08Å | 1.08Å | |
C3 | H10 | sing | 1.08Å | 1.08Å | |
C2 | H11 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | P | O | 111.0° | 109.5° |
O1 | P | O2 | 111.3° | 109.5° |
O1 | P | C | 112.4° | 109.5° |
C6 | C5 | C4 | 120.4° | 120.0° |
C5 | C6 | C1 | 120.1° | 120.0° |
C5 | C6 | H7 | 119.9° | 120.0° |
C6 | C5 | H8 | 119.8° | 120.0° |
C5 | C4 | C3 | 119.5° | 120.0° |
C4 | C5 | H8 | 119.8° | 120.0° |
C5 | C4 | H9 | 120.3° | 120.0° |
C6 | C1 | C | 122.6° | 120.0° |
C6 | C1 | C2 | 119.6° | 120.0° |
C1 | C6 | H7 | 119.9° | 120.0° |
C4 | C3 | C2 | 120.2° | 120.0° |
C3 | C4 | H9 | 120.3° | 120.1° |
C4 | C3 | H10 | 119.9° | 119.9° |
O | P | O2 | 111.0° | 109.5° |
O | P | C | 108.3° | 109.5° |
P | O | H1 | 109.5° | 114.0° |
O2 | P | C | 102.5° | 109.4° |
P | O2 | H2 | 109.5° | 114.0° |
P | C | C1 | 116.8° | 109.5° |
P | C | N | 110.1° | 109.4° |
P | C | H3 | 104.6° | 109.4° |
C | C1 | C2 | 117.8° | 120.0° |
C1 | C | N | 108.5° | 109.5° |
C1 | C | H3 | 108.1° | 109.5° |
C1 | C2 | C3 | 120.2° | 120.0° |
C1 | C2 | H11 | 119.9° | 120.0° |
C2 | C3 | H10 | 119.9° | 120.0° |
C3 | C2 | H11 | 119.9° | 120.0° |
N | C | H3 | 108.5° | 109.5° |
C | N | H4 | 109.5° | 111.1° |
C | N | H5 | 109.5° | 111.0° |
H4 | N | H5 | 109.4° | 111.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | P | O | O2 | 124.4° | 120.0° |
O1 | P | O | C | 123.8° | 120.0° |
O1 | P | O2 | C | 120.4° | 120.0° |
O1 | P | C | C1 | 56.7° | 55.0° |
O1 | P | C | N | 67.6° | 65.0° |
O1 | P | O | H1 | 0.0° | 60.0° |
O1 | P | O2 | H2 | 0.0° | 180.0° |
O1 | P | C | H3 | 176.0° | 175.0° |
C6 | C5 | C4 | H8 | 180.0° | 179.9° |
C5 | C6 | C1 | H7 | 180.0° | 179.9° |
C6 | C5 | C4 | C3 | 0.1° | 0.0° |
C5 | C6 | C1 | C | 179.0° | 179.9° |
C5 | C6 | C1 | C2 | 0.2° | 0.3° |
C6 | C5 | C4 | H9 | 179.9° | 180.0° |
C4 | C5 | C6 | C1 | 0.2° | 0.1° |
C5 | C4 | C3 | H9 | 180.0° | 180.0° |
C5 | C4 | C3 | C2 | 0.0° | 0.2° |
C4 | C5 | C6 | H7 | 179.8° | 179.9° |
C5 | C4 | C3 | H10 | 180.0° | 180.0° |
C6 | C1 | C | P | 9.7° | 84.7° |
C6 | C1 | C | C2 | 178.8° | 179.8° |
C6 | C1 | C2 | C3 | 0.1° | 0.5° |
C6 | C1 | C | N | 134.7° | 35.2° |
C6 | C1 | C | H3 | 107.9° | 155.3° |
C1 | C6 | C5 | H8 | 179.8° | 180.0° |
C6 | C1 | C2 | H11 | 179.9° | 179.7° |
C4 | C3 | C2 | C1 | 0.0° | 0.4° |
C4 | C3 | C2 | H10 | 180.0° | 179.9° |
C3 | C4 | C5 | H8 | 179.9° | 179.9° |
C4 | C3 | C2 | H11 | 180.0° | 179.8° |
O | P | O2 | C | 115.4° | 120.0° |
O | P | C | C1 | 66.3° | 175.0° |
O | P | C | N | 169.5° | 55.0° |
O | P | O2 | H2 | 124.2° | 60.0° |
O | P | C | H3 | 53.1° | 65.0° |
O2 | P | C | C1 | 176.3° | 65.0° |
O2 | P | C | N | 52.1° | 175.0° |
O2 | P | O | H1 | 124.4° | 60.0° |
O2 | P | C | H3 | 64.3° | 55.1° |
P | C | C1 | N | 125.0° | 119.9° |
P | C | C1 | H3 | 117.5° | 120.0° |
P | C | C1 | C2 | 171.5° | 95.1° |
P | C | N | H3 | 113.9° | 119.9° |
C | P | O | H1 | 123.8° | 180.0° |
C | P | O2 | H2 | 120.4° | 60.0° |
P | C | N | H4 | 180.0° | 64.0° |
P | C | N | H5 | 60.0° | 60.0° |
C | C1 | C2 | C3 | 179.0° | 179.7° |
C1 | C | N | H3 | 117.2° | 120.1° |
C1 | C | N | H4 | 51.1° | 176.1° |
C1 | C | N | H5 | 171.1° | 59.9° |
C | C1 | C6 | H7 | 1.0° | 0.0° |
C | C1 | C2 | H11 | 1.0° | 0.1° |
C1 | C2 | C3 | H11 | 180.0° | 179.8° |
C2 | C1 | C | N | 46.5° | 145.0° |
C2 | C1 | C | H3 | 71.0° | 24.9° |
C2 | C1 | C6 | H7 | 179.8° | 179.8° |
C1 | C2 | C3 | H10 | 180.0° | 179.7° |
C2 | C3 | C4 | H9 | 180.0° | 179.8° |
C | N | H4 | H5 | 120.0° | 124.0° |
H3 | C | N | H4 | 66.1° | 56.0° |
H3 | C | N | H5 | 53.9° | 180.0° |
H7 | C6 | C5 | H8 | 0.2° | 0.2° |
H8 | C5 | C4 | H9 | 0.1° | 0.1° |
H9 | C4 | C3 | H10 | 0.0° | 0.0° |
H10 | C3 | C2 | H11 | 0.0° | 0.1° |