1OU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | P | doub | 1.48Å | 1.48Å | |
| O2 | P | sing | 1.61Å | 1.63Å | |
| P | C6 | sing | 1.82Å | 1.80Å | |
| P | O3 | sing | 1.61Å | 1.64Å | |
| N4 | C6 | sing | 1.47Å | 1.47Å | |
| C6 | C5 | sing | 1.51Å | 1.50Å | |
| C5 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | N3 | sing | 1.40Å | 1.40Å | |
| N1 | C1 | doub | 1.30Å | 1.29Å | |
| N3 | C1 | sing | 1.38Å | 1.35Å | |
| C1 | N2 | sing | 1.37Å | 1.37Å | |
| O2 | H1 | sing | 0.97Å | 0.95Å | |
| O3 | H2 | sing | 0.97Å | 0.95Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| N4 | H4 | sing | 1.01Å | 1.00Å | |
| N4 | H5 | sing | 1.01Å | 1.00Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | P | O2 | 102.9° | 109.5° |
| O1 | P | C6 | 106.5° | 109.5° |
| O1 | P | O3 | 111.8° | 109.5° |
| O2 | P | C6 | 113.3° | 109.5° |
| O2 | P | O3 | 114.8° | 109.4° |
| P | O2 | H1 | 109.5° | 114.0° |
| C6 | P | O3 | 107.3° | 109.5° |
| P | C6 | N4 | 102.3° | 109.5° |
| P | C6 | C5 | 108.7° | 109.5° |
| P | C6 | H3 | 107.1° | 109.4° |
| P | O3 | H2 | 109.5° | 114.0° |
| N4 | C6 | C5 | 116.2° | 109.5° |
| N4 | C6 | H3 | 111.1° | 109.5° |
| C6 | N4 | H4 | 109.5° | 111.0° |
| C6 | N4 | H5 | 109.4° | 111.1° |
| C6 | C5 | C7 | 118.8° | 119.9° |
| C6 | C5 | C4 | 123.5° | 120.0° |
| C5 | C6 | H3 | 110.7° | 109.5° |
| C7 | C5 | C4 | 117.7° | 120.1° |
| C5 | C7 | C8 | 122.5° | 120.1° |
| C5 | C7 | H7 | 118.7° | 120.0° |
| C5 | C4 | C3 | 119.6° | 120.1° |
| C5 | C4 | H10 | 120.2° | 119.9° |
| C7 | C8 | C2 | 120.5° | 119.9° |
| C8 | C7 | H7 | 118.8° | 119.9° |
| C7 | C8 | H8 | 119.7° | 120.1° |
| C4 | C3 | C2 | 122.9° | 119.9° |
| C4 | C3 | H9 | 118.6° | 120.0° |
| C3 | C4 | H10 | 120.2° | 120.0° |
| C8 | C2 | C3 | 116.7° | 119.9° |
| C8 | C2 | N3 | 120.3° | 120.0° |
| C2 | C8 | H8 | 119.8° | 120.0° |
| C3 | C2 | N3 | 122.9° | 120.1° |
| C2 | C3 | H9 | 118.6° | 120.1° |
| C2 | N3 | C1 | 124.5° | 120.0° |
| C2 | N3 | H11 | 117.7° | 120.0° |
| N1 | C1 | N3 | 119.9° | 120.0° |
| N1 | C1 | N2 | 120.0° | 120.0° |
| C1 | N1 | H12 | 112.0° | 120.0° |
| N3 | C1 | N2 | 120.1° | 120.0° |
| C1 | N3 | H11 | 117.7° | 119.9° |
| C1 | N2 | H13 | 120.0° | 120.1° |
| C1 | N2 | H14 | 120.0° | 120.0° |
| H4 | N4 | H5 | 109.5° | 111.0° |
| H13 | N2 | H14 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | P | O2 | C6 | 114.6° | 120.0° |
| O1 | P | O2 | O3 | 121.7° | 120.0° |
| O1 | P | C6 | O3 | 119.9° | 120.0° |
| O1 | P | C6 | N4 | 89.5° | 65.0° |
| O1 | P | C6 | C5 | 147.1° | 55.0° |
| O1 | P | O2 | H1 | 0.0° | 180.0° |
| O1 | P | O3 | H2 | 0.0° | 59.9° |
| O1 | P | C6 | H3 | 27.5° | 175.0° |
| O2 | P | C6 | O3 | 127.7° | 120.0° |
| O2 | P | C6 | N4 | 22.9° | 175.0° |
| O2 | P | C6 | C5 | 100.5° | 65.0° |
| O2 | P | O3 | H2 | 116.7° | 60.0° |
| O2 | P | C6 | H3 | 139.9° | 55.0° |
| P | C6 | N4 | C5 | 118.2° | 120.0° |
| P | C6 | N4 | H3 | 114.0° | 119.9° |
| P | C6 | C5 | H3 | 117.4° | 120.0° |
| P | C6 | C5 | C7 | 86.4° | 95.0° |
| P | C6 | C5 | C4 | 94.9° | 85.3° |
| C6 | P | O2 | H1 | 114.6° | 60.0° |
| C6 | P | O3 | H2 | 116.4° | 180.0° |
| P | C6 | N4 | H4 | 180.0° | 60.0° |
| P | C6 | N4 | H5 | 60.0° | 176.0° |
| O3 | P | C6 | N4 | 150.6° | 55.0° |
| O3 | P | C6 | C5 | 27.3° | 175.0° |
| O3 | P | O2 | H1 | 121.7° | 60.0° |
| O3 | P | C6 | H3 | 92.4° | 65.0° |
| N4 | C6 | C5 | H3 | 128.0° | 120.0° |
| N4 | C6 | C5 | C7 | 28.2° | 145.0° |
| N4 | C6 | C5 | C4 | 150.5° | 34.7° |
| C6 | N4 | H4 | H5 | 120.0° | 124.1° |
| C6 | C5 | C7 | C4 | 178.8° | 179.7° |
| C6 | C5 | C7 | C8 | 177.3° | 180.0° |
| C6 | C5 | C4 | C3 | 177.8° | 179.8° |
| C5 | C6 | N4 | H4 | 61.8° | 60.0° |
| C5 | C6 | N4 | H5 | 178.2° | 64.0° |
| C6 | C5 | C7 | H7 | 2.7° | 0.1° |
| C6 | C5 | C4 | H10 | 2.2° | 0.0° |
| C5 | C7 | C8 | H7 | 180.0° | 180.0° |
| C7 | C5 | C4 | C3 | 0.9° | 0.6° |
| C5 | C7 | C8 | C2 | 3.4° | 0.1° |
| C7 | C5 | C6 | H3 | 156.2° | 24.9° |
| C5 | C7 | C8 | H8 | 176.6° | 179.9° |
| C7 | C5 | C4 | H10 | 179.1° | 179.7° |
| C4 | C5 | C7 | C8 | 1.5° | 0.3° |
| C5 | C4 | C3 | H10 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 2.3° | 0.5° |
| C4 | C5 | C6 | H3 | 22.5° | 154.7° |
| C4 | C5 | C7 | H7 | 178.5° | 179.7° |
| C5 | C4 | C3 | H9 | 177.8° | 179.7° |
| C7 | C8 | C2 | H8 | 180.0° | 179.9° |
| C7 | C8 | C2 | C3 | 4.5° | 0.1° |
| C7 | C8 | C2 | N3 | 178.0° | 180.0° |
| C4 | C3 | C2 | C8 | 4.0° | 0.2° |
| C4 | C3 | C2 | H9 | 180.0° | 179.8° |
| C4 | C3 | C2 | N3 | 178.5° | 179.7° |
| C8 | C2 | C3 | N3 | 177.5° | 179.9° |
| C8 | C2 | N3 | C1 | 65.0° | 33.1° |
| C2 | C8 | C7 | H7 | 176.6° | 179.9° |
| C8 | C2 | C3 | H9 | 176.0° | 180.0° |
| C8 | C2 | N3 | H11 | 115.0° | 146.9° |
| C3 | C2 | N3 | C1 | 117.5° | 146.8° |
| C3 | C2 | C8 | H8 | 175.6° | 180.0° |
| C2 | C3 | C4 | H10 | 177.7° | 179.7° |
| C3 | C2 | N3 | H11 | 62.5° | 33.2° |
| C2 | N3 | C1 | N1 | 15.1° | 5.6° |
| C2 | N3 | C1 | H11 | 180.0° | 180.0° |
| C2 | N3 | C1 | N2 | 163.7° | 174.4° |
| N3 | C2 | C8 | H8 | 2.0° | 0.1° |
| N3 | C2 | C3 | H9 | 1.5° | 0.1° |
| N1 | C1 | N3 | N2 | 178.8° | 180.0° |
| N1 | C1 | N3 | H11 | 164.9° | 174.4° |
| N1 | C1 | N2 | H13 | 178.8° | 180.0° |
| N1 | C1 | N2 | H14 | 1.2° | 0.1° |
| N3 | C1 | N1 | H12 | 178.8° | 180.0° |
| N3 | C1 | N2 | H13 | 0.0° | 0.1° |
| N3 | C1 | N2 | H14 | 180.0° | 180.0° |
| N2 | C1 | N3 | H11 | 16.3° | 5.6° |
| N2 | C1 | N1 | H12 | 0.0° | 0.1° |
| C1 | N2 | H13 | H14 | 180.0° | 179.9° |
| H3 | C6 | N4 | H4 | 66.0° | 179.9° |
| H3 | C6 | N4 | H5 | 54.0° | 56.1° |
| H7 | C7 | C8 | H8 | 3.4° | 0.1° |
| H9 | C3 | C4 | H10 | 2.3° | 0.1° |
