3YQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | P1 | doub | 1.48Å | 1.46Å | |
| O6 | P1 | sing | 1.61Å | 1.51Å | |
| P1 | O5 | sing | 1.61Å | 1.51Å | |
| P1 | C6 | sing | 1.82Å | 1.87Å | |
| C6 | N1 | sing | 1.47Å | 1.40Å | |
| C6 | P2 | sing | 1.82Å | 1.85Å | |
| N1 | C1 | sing | 1.39Å | 1.35Å | |
| C7 | C2 | sing | 1.51Å | 1.44Å | |
| O3 | P2 | doub | 1.48Å | 1.45Å | |
| O4 | P2 | sing | 1.61Å | 1.55Å | |
| P2 | O1 | sing | 1.61Å | 1.46Å | |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C5 | doub | 1.32Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| O5 | H1 | sing | 0.97Å | 0.95Å | |
| O6 | H2 | sing | 0.97Å | 0.95Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| O1 | H4 | sing | 0.97Å | 0.95Å | |
| O4 | H5 | sing | 0.97Å | 0.95Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | P1 | O6 | 117.8° | 109.5° |
| O2 | P1 | O5 | 119.8° | 109.5° |
| O2 | P1 | C6 | 94.8° | 109.4° |
| O6 | P1 | O5 | 118.6° | 109.5° |
| O6 | P1 | C6 | 93.4° | 109.5° |
| P1 | O6 | H2 | 109.5° | 113.9° |
| O5 | P1 | C6 | 101.2° | 109.5° |
| P1 | O5 | H1 | 109.5° | 114.0° |
| P1 | C6 | N1 | 106.1° | 109.5° |
| P1 | C6 | P2 | 113.5° | 109.5° |
| P1 | C6 | H3 | 107.7° | 109.5° |
| N1 | C6 | P2 | 107.7° | 109.4° |
| C6 | N1 | C1 | 122.5° | 120.0° |
| N1 | C6 | H3 | 114.0° | 109.4° |
| C6 | N1 | H6 | 106.1° | 120.0° |
| C6 | P2 | O3 | 101.5° | 109.5° |
| C6 | P2 | O4 | 102.2° | 109.5° |
| C6 | P2 | O1 | 104.9° | 109.5° |
| P2 | C6 | H3 | 107.9° | 109.5° |
| N1 | C1 | C2 | 117.7° | 119.7° |
| N1 | C1 | N2 | 122.0° | 119.7° |
| C1 | N1 | H6 | 106.1° | 120.0° |
| C7 | C2 | C1 | 124.6° | 120.4° |
| C7 | C2 | C3 | 118.2° | 120.4° |
| C2 | C7 | H10 | 109.5° | 109.5° |
| C2 | C7 | H11 | 109.4° | 109.5° |
| C2 | C7 | H12 | 109.5° | 109.5° |
| O3 | P2 | O4 | 112.8° | 109.5° |
| O3 | P2 | O1 | 111.8° | 109.4° |
| O4 | P2 | O1 | 120.8° | 109.5° |
| P2 | O4 | H5 | 109.5° | 114.0° |
| P2 | O1 | H4 | 109.5° | 114.0° |
| C2 | C1 | N2 | 120.3° | 120.6° |
| C1 | C2 | C3 | 117.2° | 119.1° |
| C1 | N2 | C5 | 122.2° | 121.6° |
| C2 | C3 | C4 | 121.9° | 118.5° |
| C2 | C3 | H9 | 119.0° | 120.8° |
| N2 | C5 | C4 | 118.1° | 120.9° |
| N2 | C5 | H7 | 120.9° | 119.6° |
| C3 | C4 | C5 | 120.2° | 119.3° |
| C3 | C4 | H8 | 119.9° | 120.3° |
| C4 | C3 | H9 | 119.0° | 120.7° |
| C4 | C5 | H7 | 120.9° | 119.5° |
| C5 | C4 | H8 | 119.9° | 120.4° |
| H10 | C7 | H11 | 109.5° | 109.5° |
| H10 | C7 | H12 | 109.5° | 109.5° |
| H11 | C7 | H12 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | P1 | O6 | O5 | 158.1° | 120.0° |
| O2 | P1 | O6 | C6 | 97.2° | 120.0° |
| O2 | P1 | O5 | C6 | 102.2° | 120.0° |
| O2 | P1 | C6 | N1 | 57.6° | 60.0° |
| O2 | P1 | C6 | P2 | 175.7° | 180.0° |
| O2 | P1 | O5 | H1 | 0.0° | 180.0° |
| O2 | P1 | O6 | H2 | 0.0° | 60.0° |
| O2 | P1 | C6 | H3 | 64.9° | 60.0° |
| O6 | P1 | O5 | C6 | 100.2° | 120.0° |
| O6 | P1 | C6 | N1 | 175.9° | 60.0° |
| O6 | P1 | C6 | P2 | 66.0° | 60.0° |
| O6 | P1 | O5 | H1 | 157.6° | 60.0° |
| O6 | P1 | C6 | H3 | 53.4° | 180.0° |
| O5 | P1 | C6 | N1 | 64.1° | 180.0° |
| O5 | P1 | C6 | P2 | 54.1° | 60.0° |
| O5 | P1 | O6 | H2 | 158.1° | 60.0° |
| O5 | P1 | C6 | H3 | 173.5° | 60.0° |
| P1 | C6 | N1 | P2 | 121.9° | 120.0° |
| P1 | C6 | N1 | H3 | 118.4° | 120.1° |
| P1 | C6 | P2 | H3 | 119.3° | 120.1° |
| P1 | C6 | N1 | C1 | 156.0° | 75.0° |
| P1 | C6 | P2 | O3 | 57.9° | 180.0° |
| P1 | C6 | P2 | O4 | 58.8° | 60.0° |
| P1 | C6 | P2 | O1 | 174.4° | 60.0° |
| C6 | P1 | O5 | H1 | 102.2° | 60.0° |
| C6 | P1 | O6 | H2 | 97.2° | 180.0° |
| P1 | C6 | N1 | H6 | 82.2° | 105.0° |
| N1 | C6 | P2 | H3 | 123.5° | 119.9° |
| C6 | N1 | C1 | H6 | 121.8° | 180.0° |
| N1 | C6 | P2 | O3 | 175.1° | 60.0° |
| N1 | C6 | P2 | O4 | 58.4° | 60.0° |
| N1 | C6 | P2 | O1 | 68.4° | 180.0° |
| C6 | N1 | C1 | C2 | 165.4° | 180.0° |
| C6 | N1 | C1 | N2 | 16.7° | 0.2° |
| P2 | C6 | N1 | C1 | 82.1° | 165.0° |
| C6 | P2 | O3 | O4 | 108.7° | 120.0° |
| C6 | P2 | O3 | O1 | 111.3° | 120.0° |
| C6 | P2 | O4 | O1 | 115.7° | 120.0° |
| C6 | P2 | O1 | H4 | 109.2° | 180.0° |
| C6 | P2 | O4 | H5 | 108.2° | 60.0° |
| P2 | C6 | N1 | H6 | 39.7° | 15.0° |
| N1 | C1 | C2 | C7 | 2.2° | 0.0° |
| N1 | C1 | C2 | N2 | 178.0° | 179.8° |
| N1 | C1 | C2 | C3 | 178.4° | 179.7° |
| N1 | C1 | N2 | C5 | 177.6° | 180.0° |
| C1 | N1 | C6 | H3 | 37.6° | 45.0° |
| C7 | C2 | C1 | C3 | 179.3° | 179.7° |
| C7 | C2 | C1 | N2 | 179.7° | 179.8° |
| C7 | C2 | C3 | C4 | 179.5° | 179.7° |
| C7 | C2 | C3 | H9 | 0.5° | 0.0° |
| C2 | C7 | H10 | H11 | 120.0° | 120.0° |
| C2 | C7 | H10 | H12 | 120.0° | 120.0° |
| C2 | C7 | H11 | H12 | 120.0° | 120.0° |
| O3 | P2 | O4 | O1 | 136.0° | 120.0° |
| O3 | P2 | C6 | H3 | 61.4° | 59.9° |
| O3 | P2 | O1 | H4 | 0.0° | 60.0° |
| O3 | P2 | O4 | H5 | 0.0° | 180.0° |
| O4 | P2 | C6 | H3 | 178.1° | 179.9° |
| O4 | P2 | O1 | H4 | 136.4° | 60.0° |
| O1 | P2 | C6 | H3 | 55.1° | 60.1° |
| O1 | P2 | O4 | H5 | 136.0° | 60.0° |
| C2 | C1 | N2 | C5 | 0.3° | 0.2° |
| C1 | C2 | C3 | C4 | 1.1° | 0.5° |
| C2 | C1 | N1 | H6 | 72.8° | 0.0° |
| C1 | C2 | C3 | H9 | 178.9° | 179.7° |
| C1 | C2 | C7 | H10 | 89.6° | 90.0° |
| C1 | C2 | C7 | H11 | 150.4° | 150.0° |
| C1 | C2 | C7 | H12 | 30.4° | 30.0° |
| N2 | C1 | C2 | C3 | 0.4° | 0.5° |
| C1 | N2 | C5 | C4 | 0.3° | 0.0° |
| N2 | C1 | N1 | H6 | 105.1° | 179.7° |
| C1 | N2 | C5 | H7 | 179.6° | 180.0° |
| C2 | C3 | C4 | H9 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 1.1° | 0.3° |
| C2 | C3 | C4 | H8 | 179.0° | 179.8° |
| C3 | C2 | C7 | H10 | 89.7° | 89.7° |
| C3 | C2 | C7 | H11 | 30.3° | 30.3° |
| C3 | C2 | C7 | H12 | 150.3° | 150.3° |
| N2 | C5 | C4 | C3 | 0.3° | 0.0° |
| N2 | C5 | C4 | H7 | 180.0° | 180.0° |
| N2 | C5 | C4 | H8 | 179.7° | 179.9° |
| C3 | C4 | C5 | H8 | 180.0° | 179.9° |
| C3 | C4 | C5 | H7 | 179.7° | 180.0° |
| C5 | C4 | C3 | H9 | 178.9° | 179.9° |
| H3 | C6 | N1 | H6 | 159.4° | 135.0° |
| H7 | C5 | C4 | H8 | 0.3° | 0.1° |
| H8 | C4 | C3 | H9 | 1.1° | 0.0° |
| H10 | C7 | H11 | H12 | 120.0° | 120.0° |
