3UB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P | O2P | doub | 1.48Å | 1.63Å | |
| P | O3P | sing | 1.61Å | 1.56Å | |
| C1 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | C1 | sing | 1.53Å | 1.48Å | |
| C4 | P | sing | 1.82Å | 1.84Å | |
| C4 | NC | sing | 1.46Å | 1.45Å | |
| C5 | C4 | sing | 1.53Å | 1.56Å | |
| C6 | O2C | sing | 1.35Å | 1.41Å | |
| NC | C6 | sing | 1.35Å | 1.49Å | |
| O1C | C6 | doub | 1.22Å | 1.23Å | |
| O1P | P | sing | 1.61Å | 1.61Å | |
| O1P | C1 | sing | 1.43Å | 1.40Å | |
| O2C | C7 | sing | 1.45Å | 1.36Å | |
| C71 | C7 | sing | 1.51Å | 1.50Å | |
| C71 | C72 | sing | 1.38Å | 1.39Å | Aromatic |
| C73 | C72 | doub | 1.38Å | 1.38Å | Aromatic |
| C74 | C73 | sing | 1.38Å | 1.42Å | Aromatic |
| C75 | C74 | doub | 1.38Å | 1.38Å | Aromatic |
| C75 | C76 | sing | 1.38Å | 1.39Å | Aromatic |
| C76 | C71 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C2 | H2B | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C3 | H3B | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C5 | H5B | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| NC | HNC | sing | 0.97Å | 1.00Å | |
| O3P | HO3P | sing | 0.97Å | 0.95Å | |
| C72 | H72 | sing | 1.08Å | 1.08Å | |
| C73 | H73 | sing | 1.08Å | 1.08Å | |
| C74 | H74 | sing | 1.08Å | 1.08Å | |
| C75 | H75 | sing | 1.08Å | 1.08Å | |
| C76 | H76 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2P | P | O3P | 120.4° | 109.5° |
| O2P | P | C4 | 95.1° | 109.5° |
| O2P | P | O1P | 106.5° | 109.5° |
| O3P | P | C4 | 106.3° | 109.5° |
| O3P | P | O1P | 112.2° | 109.4° |
| P | O3P | HO3P | 109.5° | 114.0° |
| C3 | C1 | C2 | 114.1° | 109.5° |
| C3 | C1 | O1P | 113.2° | 109.5° |
| C3 | C1 | H1 | 105.6° | 109.4° |
| C1 | C3 | H3 | 109.5° | 109.5° |
| C1 | C3 | H3A | 109.5° | 109.5° |
| C1 | C3 | H3B | 109.4° | 109.5° |
| C2 | C1 | O1P | 115.3° | 109.5° |
| C2 | C1 | H1 | 102.9° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.5° |
| C1 | C2 | H2A | 109.4° | 109.5° |
| C1 | C2 | H2B | 109.4° | 109.5° |
| P | C4 | NC | 107.6° | 109.5° |
| P | C4 | C5 | 109.4° | 109.5° |
| C4 | P | O1P | 115.5° | 109.5° |
| P | C4 | H4 | 111.3° | 109.5° |
| NC | C4 | C5 | 111.0° | 109.5° |
| C4 | NC | C6 | 111.1° | 120.0° |
| NC | C4 | H4 | 109.7° | 109.5° |
| C4 | NC | HNC | 124.4° | 120.0° |
| C5 | C4 | H4 | 107.8° | 109.4° |
| C4 | C5 | H5 | 109.5° | 109.5° |
| C4 | C5 | H5A | 109.5° | 109.5° |
| C4 | C5 | H5B | 109.5° | 109.5° |
| O2C | C6 | NC | 117.5° | 120.0° |
| O2C | C6 | O1C | 122.3° | 120.0° |
| C6 | O2C | C7 | 123.7° | 117.0° |
| NC | C6 | O1C | 120.2° | 120.0° |
| C6 | NC | HNC | 124.5° | 120.0° |
| P | O1P | C1 | 118.6° | 123.0° |
| O1P | C1 | H1 | 104.1° | 109.5° |
| O2C | C7 | C71 | 112.9° | 109.5° |
| O2C | C7 | H7 | 108.3° | 109.5° |
| O2C | C7 | H7A | 108.4° | 109.5° |
| C7 | C71 | C72 | 121.1° | 120.0° |
| C7 | C71 | C76 | 119.3° | 120.0° |
| C71 | C7 | H7 | 108.4° | 109.4° |
| C71 | C7 | H7A | 108.3° | 109.5° |
| C71 | C72 | C73 | 120.0° | 120.0° |
| C72 | C71 | C76 | 119.6° | 120.0° |
| C71 | C72 | H72 | 120.0° | 120.0° |
| C72 | C73 | C74 | 120.1° | 120.0° |
| C73 | C72 | H72 | 120.0° | 120.0° |
| C72 | C73 | H73 | 119.9° | 120.0° |
| C73 | C74 | C75 | 120.1° | 120.0° |
| C74 | C73 | H73 | 119.9° | 120.0° |
| C73 | C74 | H74 | 120.0° | 120.0° |
| C74 | C75 | C76 | 119.8° | 120.0° |
| C75 | C74 | H74 | 120.0° | 120.0° |
| C74 | C75 | H75 | 120.1° | 120.0° |
| C75 | C76 | C71 | 120.5° | 120.0° |
| C76 | C75 | H75 | 120.1° | 120.0° |
| C75 | C76 | H76 | 119.7° | 120.0° |
| C71 | C76 | H76 | 119.8° | 120.0° |
| H2 | C2 | H2A | 109.5° | 109.5° |
| H2 | C2 | H2B | 109.5° | 109.5° |
| H2A | C2 | H2B | 109.5° | 109.5° |
| H3 | C3 | H3A | 109.5° | 109.5° |
| H3 | C3 | H3B | 109.5° | 109.5° |
| H3A | C3 | H3B | 109.5° | 109.5° |
| H5 | C5 | H5A | 109.5° | 109.4° |
| H5 | C5 | H5B | 109.5° | 109.4° |
| H5A | C5 | H5B | 109.5° | 109.4° |
| H7 | C7 | H7A | 110.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2P | P | O3P | C4 | 106.2° | 120.1° |
| O2P | P | O3P | O1P | 126.6° | 120.0° |
| O2P | P | C4 | O1P | 111.0° | 120.0° |
| O2P | P | C4 | NC | 104.9° | 65.0° |
| O2P | P | C4 | C5 | 134.4° | 175.0° |
| O2P | P | O1P | C1 | 87.9° | 55.0° |
| O2P | P | C4 | H4 | 15.3° | 55.0° |
| O2P | P | O3P | HO3P | 0.0° | 180.0° |
| O3P | P | C4 | O1P | 125.2° | 120.0° |
| O3P | P | C4 | NC | 18.8° | 55.0° |
| O3P | P | C4 | C5 | 101.9° | 65.0° |
| O3P | P | O1P | C1 | 45.8° | 65.0° |
| O3P | P | C4 | H4 | 139.0° | 175.0° |
| C3 | C1 | C2 | O1P | 133.5° | 120.0° |
| C3 | C1 | C2 | H1 | 113.9° | 120.0° |
| C3 | C1 | O1P | P | 78.4° | 120.0° |
| C3 | C1 | O1P | H1 | 114.2° | 119.9° |
| C3 | C1 | C2 | H2 | 180.0° | 60.0° |
| C3 | C1 | C2 | H2A | 60.0° | 180.0° |
| C3 | C1 | C2 | H2B | 60.0° | 60.0° |
| C1 | C3 | H3 | H3A | 120.0° | 120.0° |
| C1 | C3 | H3 | H3B | 120.0° | 120.0° |
| C1 | C3 | H3A | H3B | 120.0° | 120.0° |
| C2 | C1 | O1P | P | 147.7° | 120.0° |
| C2 | C1 | O1P | H1 | 111.9° | 120.0° |
| C1 | C2 | H2 | H2A | 120.0° | 120.0° |
| C1 | C2 | H2 | H2B | 120.0° | 120.0° |
| C1 | C2 | H2A | H2B | 120.0° | 120.0° |
| C2 | C1 | C3 | H3 | 180.0° | 60.0° |
| C2 | C1 | C3 | H3A | 60.0° | 180.0° |
| C2 | C1 | C3 | H3B | 60.0° | 60.0° |
| P | C4 | NC | C5 | 119.7° | 120.0° |
| P | C4 | NC | H4 | 121.2° | 120.0° |
| P | C4 | C5 | H4 | 121.2° | 120.0° |
| P | C4 | NC | C6 | 158.7° | 105.0° |
| C4 | P | O1P | C1 | 168.0° | 175.0° |
| P | C4 | C5 | H5 | 180.0° | 60.1° |
| P | C4 | C5 | H5A | 60.0° | 60.0° |
| P | C4 | C5 | H5B | 60.0° | 179.9° |
| P | C4 | NC | HNC | 21.4° | 75.0° |
| C4 | P | O3P | HO3P | 106.2° | 59.9° |
| NC | C4 | C5 | H4 | 120.2° | 120.0° |
| C4 | NC | C6 | O2C | 179.6° | 179.9° |
| C4 | NC | C6 | HNC | 180.0° | 179.9° |
| C4 | NC | C6 | O1C | 0.4° | 0.0° |
| NC | C4 | P | O1P | 144.1° | 175.0° |
| NC | C4 | C5 | H5 | 61.4° | 60.0° |
| NC | C4 | C5 | H5A | 58.6° | 180.0° |
| NC | C4 | C5 | H5B | 178.6° | 60.0° |
| C5 | C4 | NC | C6 | 81.6° | 135.0° |
| C5 | C4 | P | O1P | 23.3° | 54.9° |
| C4 | C5 | H5 | H5A | 120.0° | 120.1° |
| C4 | C5 | H5 | H5B | 120.0° | 120.0° |
| C4 | C5 | H5A | H5B | 120.0° | 120.1° |
| C5 | C4 | NC | HNC | 98.4° | 45.1° |
| O2C | C6 | NC | O1C | 179.9° | 179.9° |
| C6 | O2C | C7 | C71 | 114.1° | 180.0° |
| C6 | O2C | C7 | H7 | 5.9° | 60.0° |
| C6 | O2C | C7 | H7A | 125.9° | 60.0° |
| O2C | C6 | NC | HNC | 0.4° | 0.0° |
| NC | C6 | O2C | C7 | 178.5° | 180.0° |
| C6 | NC | C4 | H4 | 37.5° | 15.0° |
| O1C | C6 | O2C | C7 | 1.6° | 0.1° |
| O1C | C6 | NC | HNC | 179.6° | 179.9° |
| P | O1P | C1 | H1 | 35.7° | 0.1° |
| O1P | P | C4 | H4 | 95.7° | 65.0° |
| O1P | P | O3P | HO3P | 126.6° | 60.0° |
| O1P | C1 | C2 | H2 | 46.5° | 180.0° |
| O1P | C1 | C2 | H2A | 166.5° | 60.0° |
| O1P | C1 | C2 | H2B | 73.5° | 60.0° |
| O1P | C1 | C3 | H3 | 45.5° | 60.0° |
| O1P | C1 | C3 | H3A | 74.5° | 60.0° |
| O1P | C1 | C3 | H3B | 165.5° | 180.0° |
| O2C | C7 | C71 | H7 | 120.0° | 120.0° |
| O2C | C7 | C71 | H7A | 120.0° | 120.0° |
| O2C | C7 | C71 | C72 | 159.2° | 90.0° |
| O2C | C7 | C71 | C76 | 20.4° | 90.2° |
| O2C | C7 | H7 | H7A | 118.6° | 120.1° |
| C7 | C71 | C72 | C76 | 179.7° | 179.8° |
| C7 | C71 | C72 | C73 | 179.9° | 180.0° |
| C7 | C71 | C76 | C75 | 179.8° | 179.6° |
| C71 | C7 | H7 | H7A | 118.6° | 120.0° |
| C7 | C71 | C72 | H72 | 0.1° | 0.1° |
| C7 | C71 | C76 | H76 | 0.2° | 0.2° |
| C71 | C72 | C73 | H72 | 180.0° | 180.0° |
| C71 | C72 | C73 | C74 | 0.4° | 0.0° |
| C72 | C71 | C76 | C75 | 0.1° | 0.6° |
| C72 | C71 | C7 | H7 | 80.8° | 30.0° |
| C72 | C71 | C7 | H7A | 39.2° | 150.0° |
| C71 | C72 | C73 | H73 | 179.6° | 180.0° |
| C72 | C71 | C76 | H76 | 179.9° | 180.0° |
| C72 | C73 | C74 | H73 | 180.0° | 180.0° |
| C72 | C73 | C74 | C75 | 0.2° | 0.0° |
| C73 | C72 | C71 | C76 | 0.4° | 0.2° |
| C72 | C73 | C74 | H74 | 179.8° | 180.0° |
| C73 | C74 | C75 | H74 | 180.0° | 180.0° |
| C73 | C74 | C75 | C76 | 0.1° | 0.3° |
| C74 | C73 | C72 | H72 | 179.6° | 180.0° |
| C73 | C74 | C75 | H75 | 180.0° | 180.0° |
| C74 | C75 | C76 | H75 | 180.0° | 179.7° |
| C74 | C75 | C76 | C71 | 0.1° | 0.6° |
| C75 | C74 | C73 | H73 | 179.8° | 180.0° |
| C74 | C75 | C76 | H76 | 179.9° | 180.0° |
| C75 | C76 | C71 | H76 | 180.0° | 179.4° |
| C76 | C75 | C74 | H74 | 180.0° | 179.7° |
| C76 | C71 | C7 | H7 | 99.6° | 149.7° |
| C76 | C71 | C7 | H7A | 140.5° | 29.8° |
| C76 | C71 | C72 | H72 | 179.6° | 179.7° |
| C71 | C76 | C75 | H75 | 179.9° | 179.7° |
| H1 | C1 | C2 | H2 | 66.1° | 60.0° |
| H1 | C1 | C2 | H2A | 53.9° | 60.0° |
| H1 | C1 | C2 | H2B | 173.9° | 180.0° |
| H1 | C1 | C3 | H3 | 67.7° | 180.0° |
| H1 | C1 | C3 | H3A | 172.3° | 60.0° |
| H1 | C1 | C3 | H3B | 52.3° | 60.0° |
| H2 | C2 | H2A | H2B | 120.0° | 120.0° |
| H3 | C3 | H3A | H3B | 120.0° | 120.0° |
| H4 | C4 | C5 | H5 | 58.8° | 180.0° |
| H4 | C4 | C5 | H5A | 178.8° | 60.0° |
| H4 | C4 | C5 | H5B | 61.2° | 60.0° |
| H4 | C4 | NC | HNC | 142.5° | 165.0° |
| H5 | C5 | H5A | H5B | 120.0° | 119.9° |
| H72 | C72 | C73 | H73 | 0.4° | 0.0° |
| H73 | C73 | C74 | H74 | 0.2° | 0.0° |
| H74 | C74 | C75 | H75 | 0.0° | 0.0° |
| H75 | C75 | C76 | H76 | 0.1° | 0.3° |
