1OS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | P | doub | 1.48Å | 1.61Å | |
| O2 | P | sing | 1.61Å | 1.70Å | |
| O3 | P | sing | 1.61Å | 1.61Å | |
| P | C6 | sing | 1.82Å | 1.77Å | |
| N3 | C6 | sing | 1.47Å | 1.48Å | |
| C6 | C5 | sing | 1.51Å | 1.47Å | |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.37Å | Aromatic |
| C8 | C2 | sing | 1.39Å | 1.42Å | Aromatic |
| C2 | C1 | sing | 1.48Å | 1.53Å | |
| C1 | N2 | doub | 1.30Å | 1.34Å | |
| C1 | N1 | sing | 1.38Å | 1.28Å | |
| O2 | H1 | sing | 0.97Å | 0.95Å | |
| O3 | H2 | sing | 0.97Å | 0.95Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| N3 | H4 | sing | 1.01Å | 1.00Å | |
| N3 | H5 | sing | 1.01Å | 1.00Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C4 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | P | O2 | 89.4° | 109.5° |
| O1 | P | O3 | 100.3° | 109.4° |
| O1 | P | C6 | 92.2° | 109.5° |
| O2 | P | O3 | 124.4° | 109.5° |
| O2 | P | C6 | 116.6° | 109.5° |
| P | O2 | H1 | 109.5° | 114.0° |
| O3 | P | C6 | 117.5° | 109.5° |
| P | O3 | H2 | 109.5° | 114.0° |
| P | C6 | N3 | 102.5° | 109.5° |
| P | C6 | C5 | 114.1° | 109.5° |
| P | C6 | H3 | 108.3° | 109.4° |
| N3 | C6 | C5 | 107.2° | 109.5° |
| N3 | C6 | H3 | 112.1° | 109.4° |
| C6 | N3 | H4 | 109.5° | 111.0° |
| C6 | N3 | H5 | 109.5° | 111.0° |
| C6 | C5 | C4 | 113.6° | 119.8° |
| C6 | C5 | C7 | 124.4° | 119.9° |
| C5 | C6 | H3 | 112.2° | 109.5° |
| C4 | C5 | C7 | 121.9° | 120.3° |
| C5 | C4 | C3 | 121.8° | 120.1° |
| C5 | C4 | H13 | 119.1° | 120.0° |
| C5 | C7 | C8 | 115.6° | 120.1° |
| C5 | C7 | H7 | 122.2° | 120.0° |
| C4 | C3 | C2 | 118.4° | 119.9° |
| C4 | C3 | H12 | 120.8° | 120.0° |
| C3 | C4 | H13 | 119.1° | 119.9° |
| C7 | C8 | C2 | 122.8° | 119.9° |
| C8 | C7 | H7 | 122.2° | 119.9° |
| C7 | C8 | H8 | 118.6° | 120.1° |
| C3 | C2 | C8 | 119.6° | 119.7° |
| C3 | C2 | C1 | 114.4° | 120.1° |
| C2 | C3 | H12 | 120.8° | 120.1° |
| C8 | C2 | C1 | 126.0° | 120.2° |
| C2 | C8 | H8 | 118.6° | 120.0° |
| C2 | C1 | N2 | 118.5° | 120.0° |
| C2 | C1 | N1 | 123.8° | 120.0° |
| N2 | C1 | N1 | 117.5° | 119.9° |
| C1 | N2 | H11 | 112.0° | 120.1° |
| C1 | N1 | H9 | 120.0° | 120.0° |
| C1 | N1 | H10 | 120.0° | 120.0° |
| H4 | N3 | H5 | 109.5° | 111.0° |
| H9 | N1 | H10 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | P | O2 | O3 | 102.1° | 119.9° |
| O1 | P | O2 | C6 | 92.1° | 120.0° |
| O1 | P | O3 | C6 | 98.0° | 120.0° |
| O1 | P | C6 | N3 | 77.7° | 65.0° |
| O1 | P | C6 | C5 | 166.8° | 55.0° |
| O1 | P | O2 | H1 | 0.0° | 180.0° |
| O1 | P | O3 | H2 | 0.0° | 60.0° |
| O1 | P | C6 | H3 | 41.0° | 175.1° |
| O2 | P | O3 | C6 | 165.6° | 120.1° |
| O2 | P | C6 | N3 | 12.7° | 175.0° |
| O2 | P | C6 | C5 | 102.8° | 65.0° |
| O2 | P | O3 | H2 | 96.4° | 60.0° |
| O2 | P | C6 | H3 | 131.4° | 55.1° |
| O3 | P | C6 | N3 | 179.5° | 54.9° |
| O3 | P | C6 | C5 | 63.9° | 175.0° |
| O3 | P | O2 | H1 | 102.1° | 60.0° |
| O3 | P | C6 | H3 | 61.8° | 65.0° |
| P | C6 | N3 | C5 | 120.5° | 120.0° |
| P | C6 | N3 | H3 | 116.0° | 119.9° |
| P | C6 | C5 | H3 | 123.7° | 120.0° |
| P | C6 | C5 | C4 | 81.7° | 95.0° |
| P | C6 | C5 | C7 | 103.4° | 84.7° |
| C6 | P | O2 | H1 | 92.1° | 60.0° |
| C6 | P | O3 | H2 | 97.9° | 180.0° |
| P | C6 | N3 | H4 | 180.0° | 63.9° |
| P | C6 | N3 | H5 | 60.0° | 60.0° |
| N3 | C6 | C5 | H3 | 123.5° | 120.0° |
| N3 | C6 | C5 | C4 | 31.1° | 145.0° |
| N3 | C6 | C5 | C7 | 143.7° | 35.3° |
| C6 | N3 | H4 | H5 | 120.0° | 124.0° |
| C6 | C5 | C4 | C7 | 175.0° | 179.8° |
| C6 | C5 | C4 | C3 | 176.0° | 179.8° |
| C6 | C5 | C7 | C8 | 176.1° | 180.0° |
| C5 | C6 | N3 | H4 | 59.5° | 176.1° |
| C5 | C6 | N3 | H5 | 179.5° | 60.0° |
| C6 | C5 | C7 | H7 | 3.9° | 0.0° |
| C6 | C5 | C4 | H13 | 4.0° | 0.0° |
| C5 | C4 | C3 | H13 | 180.0° | 179.8° |
| C4 | C5 | C7 | C8 | 1.7° | 0.3° |
| C5 | C4 | C3 | C2 | 0.1° | 0.5° |
| C4 | C5 | C6 | H3 | 154.6° | 25.0° |
| C4 | C5 | C7 | H7 | 178.3° | 179.8° |
| C5 | C4 | C3 | H12 | 179.9° | 179.8° |
| C7 | C5 | C4 | C3 | 1.0° | 0.5° |
| C5 | C7 | C8 | H7 | 180.0° | 179.9° |
| C5 | C7 | C8 | C2 | 1.3° | 0.1° |
| C7 | C5 | C6 | H3 | 20.3° | 155.3° |
| C5 | C7 | C8 | H8 | 178.7° | 180.0° |
| C7 | C5 | C4 | H13 | 179.0° | 179.7° |
| C4 | C3 | C2 | H12 | 180.0° | 179.7° |
| C4 | C3 | C2 | C8 | 0.5° | 0.3° |
| C4 | C3 | C2 | C1 | 177.4° | 179.7° |
| C7 | C8 | C2 | C3 | 0.2° | 0.1° |
| C7 | C8 | C2 | H8 | 180.0° | 180.0° |
| C7 | C8 | C2 | C1 | 177.9° | 180.0° |
| C3 | C2 | C8 | C1 | 177.6° | 180.0° |
| C3 | C2 | C1 | N2 | 116.7° | 180.0° |
| C3 | C2 | C1 | N1 | 59.0° | 0.0° |
| C3 | C2 | C8 | H8 | 179.8° | 179.9° |
| C2 | C3 | C4 | H13 | 179.8° | 179.7° |
| C8 | C2 | C1 | N2 | 61.0° | 0.0° |
| C8 | C2 | C1 | N1 | 123.2° | 180.0° |
| C2 | C8 | C7 | H7 | 178.7° | 180.0° |
| C8 | C2 | C3 | H12 | 179.5° | 180.0° |
| C2 | C1 | N2 | N1 | 176.0° | 180.0° |
| C1 | C2 | C8 | H8 | 2.1° | 0.0° |
| C2 | C1 | N1 | H9 | 175.8° | 0.1° |
| C2 | C1 | N1 | H10 | 4.2° | 180.0° |
| C2 | C1 | N2 | H11 | 176.0° | 180.0° |
| C1 | C2 | C3 | H12 | 2.6° | 0.0° |
| N2 | C1 | N1 | H9 | 0.0° | 179.9° |
| N2 | C1 | N1 | H10 | 180.0° | 0.0° |
| C1 | N1 | H9 | H10 | 180.0° | 179.9° |
| N1 | C1 | N2 | H11 | 0.0° | 0.0° |
| H3 | C6 | N3 | H4 | 64.0° | 56.0° |
| H3 | C6 | N3 | H5 | 56.0° | 180.0° |
| H7 | C7 | C8 | H8 | 1.3° | 0.0° |
| H12 | C3 | C4 | H13 | 0.1° | 0.1° |
