IPP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P | O1P | sing | 1.63Å | 1.57Å | |
| P | O2P | doub | 1.51Å | 1.57Å | |
| P | C | sing | 1.80Å | 1.55Å | |
| P | H | sing | 1.41Å | 1.42Å | |
| O1P | HOP1 | sing | 0.98Å | 0.95Å | |
| C | N | sing | 1.44Å | 1.40Å | |
| C | H1 | sing | 1.09Å | 1.11Å | |
| C | H2 | sing | 1.09Å | 1.12Å | |
| N | C1 | sing | 1.39Å | 1.30Å | |
| N | HN | sing | 1.02Å | 1.02Å | |
| C1 | O1 | doub | 1.23Å | 1.28Å | |
| C1 | C2 | sing | 1.51Å | 1.35Å | |
| C2 | C1' | sing | 1.51Å | 1.52Å | |
| C2 | H21 | sing | 1.10Å | 1.12Å | |
| C2 | H22 | sing | 1.10Å | 1.11Å | |
| C1' | C2' | doub | 1.39Å | 1.39Å | Aromatic |
| C1' | C6' | sing | 1.39Å | 1.40Å | Aromatic |
| C2' | C3' | sing | 1.39Å | 1.39Å | Aromatic |
| C2' | H2' | sing | 1.09Å | 1.10Å | |
| C3' | C4' | doub | 1.40Å | 1.40Å | Aromatic |
| C3' | H3' | sing | 1.09Å | 1.10Å | |
| C4' | I | sing | 2.08Å | 2.10Å | |
| C4' | C5' | sing | 1.39Å | 1.39Å | Aromatic |
| C5' | C6' | doub | 1.39Å | 1.40Å | Aromatic |
| C5' | H5' | sing | 1.09Å | 1.10Å | |
| C6' | H6' | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1P | P | O2P | 101.4° | 110.0° |
| O1P | P | C | 115.7° | 99.7° |
| O1P | P | H | 108.9° | 102.1° |
| P | O1P | HOP1 | 101.3° | 118.6° |
| O2P | P | C | 102.9° | 110.2° |
| O2P | P | H | 120.7° | 120.3° |
| C | P | H | 107.6° | 112.2° |
| P | C | N | 127.4° | 106.1° |
| P | C | H1 | 105.9° | 110.7° |
| P | C | H2 | 105.9° | 111.5° |
| N | C | H1 | 106.0° | 110.0° |
| N | C | H2 | 106.0° | 108.6° |
| C | N | C1 | 130.9° | 122.5° |
| C | N | HN | 118.9° | 117.7° |
| H1 | C | H2 | 103.5° | 109.9° |
| C1 | N | HN | 110.1° | 119.8° |
| N | C1 | O1 | 121.1° | 125.2° |
| N | C1 | C2 | 139.1° | 113.0° |
| O1 | C1 | C2 | 94.2° | 121.8° |
| C1 | C2 | C1' | 128.7° | 111.3° |
| C1 | C2 | H21 | 105.4° | 107.9° |
| C1 | C2 | H22 | 105.5° | 111.3° |
| C1' | C2 | H21 | 105.6° | 110.6° |
| C1' | C2 | H22 | 105.5° | 109.7° |
| C2 | C1' | C2' | 121.9° | 119.5° |
| C2 | C1' | C6' | 118.8° | 119.5° |
| H21 | C2 | H22 | 103.8° | 105.8° |
| C2' | C1' | C6' | 119.3° | 121.0° |
| C1' | C2' | C3' | 121.3° | 119.5° |
| C1' | C2' | H2' | 119.2° | 121.0° |
| C1' | C6' | C5' | 120.1° | 119.5° |
| C1' | C6' | H6' | 119.7° | 121.0° |
| C3' | C2' | H2' | 119.5° | 119.5° |
| C2' | C3' | C4' | 118.5° | 120.0° |
| C2' | C3' | H3' | 120.6° | 118.8° |
| C4' | C3' | H3' | 120.9° | 121.2° |
| C3' | C4' | I | 115.8° | 120.0° |
| C3' | C4' | C5' | 121.3° | 120.0° |
| I | C4' | C5' | 122.8° | 120.0° |
| C4' | C5' | C6' | 119.4° | 120.0° |
| C4' | C5' | H5' | 119.7° | 121.2° |
| C6' | C5' | H5' | 120.9° | 118.8° |
| C5' | C6' | H6' | 120.2° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1P | P | O2P | C | 120.0° | 109.0° |
| O1P | P | O2P | H | 120.3° | 118.0° |
| O1P | P | C | H | 122.0° | 107.4° |
| O1P | P | C | N | 142.9° | 167.4° |
| O1P | P | C | H1 | 17.7° | 73.3° |
| O1P | P | C | H2 | 91.8° | 49.3° |
| O2P | P | C | H | 128.4° | 137.0° |
| O2P | P | O1P | HOP1 | 180.0° | 128.1° |
| O2P | P | C | N | 33.4° | 77.0° |
| O2P | P | C | H1 | 91.9° | 42.3° |
| O2P | P | C | H2 | 158.6° | 164.9° |
| C | P | O1P | HOP1 | 69.6° | 116.1° |
| P | C | N | H1 | 125.2° | 119.8° |
| P | C | N | H2 | 125.2° | 120.0° |
| P | C | H1 | H2 | 111.1° | 123.6° |
| P | C | N | C1 | 80.7° | 89.8° |
| P | C | N | HN | 99.3° | 87.5° |
| H | P | O1P | HOP1 | 51.7° | 0.7° |
| H | P | C | N | 95.0° | 60.0° |
| H | P | C | H1 | 139.7° | 179.2° |
| H | P | C | H2 | 30.2° | 58.1° |
| N | C | H1 | H2 | 111.3° | 119.5° |
| C | N | C1 | HN | 180.0° | 177.3° |
| C | N | C1 | O1 | 38.2° | 0.0° |
| C | N | C1 | C2 | 175.9° | 178.5° |
| H1 | C | N | C1 | 154.1° | 30.0° |
| H1 | C | N | HN | 25.9° | 152.7° |
| H2 | C | N | C1 | 44.6° | 150.2° |
| H2 | C | N | HN | 135.5° | 32.4° |
| N | C1 | O1 | C2 | 158.4° | 178.3° |
| N | C1 | C2 | C1' | 49.7° | 118.5° |
| N | C1 | C2 | H21 | 175.0° | 119.9° |
| N | C1 | C2 | H22 | 75.6° | 4.3° |
| HN | N | C1 | O1 | 141.8° | 177.3° |
| HN | N | C1 | C2 | 4.0° | 1.1° |
| O1 | C1 | C2 | C1' | 101.5° | 60.0° |
| O1 | C1 | C2 | H21 | 23.7° | 61.6° |
| O1 | C1 | C2 | H22 | 133.2° | 177.3° |
| C1 | C2 | C1' | H21 | 125.2° | 120.0° |
| C1 | C2 | C1' | H22 | 125.2° | 123.7° |
| C1 | C2 | H21 | H22 | 110.7° | 119.2° |
| C1 | C2 | C1' | C2' | 165.4° | 90.0° |
| C1 | C2 | C1' | C6' | 15.3° | 90.0° |
| C1' | C2 | H21 | H22 | 110.8° | 118.8° |
| C2 | C1' | C2' | C6' | 179.4° | 180.0° |
| C2 | C1' | C2' | C3' | 178.9° | 179.9° |
| C2 | C1' | C2' | H2' | 1.2° | 0.1° |
| C2 | C1' | C6' | C5' | 177.8° | 179.9° |
| C2 | C1' | C6' | H6' | 2.2° | 0.1° |
| H21 | C2 | C1' | C2' | 40.1° | 150.0° |
| H21 | C2 | C1' | C6' | 140.5° | 30.0° |
| H22 | C2 | C1' | C2' | 69.4° | 33.6° |
| H22 | C2 | C1' | C6' | 110.0° | 146.4° |
| C1' | C2' | C3' | H2' | 180.0° | 179.8° |
| C1' | C2' | C3' | C4' | 0.0° | 0.0° |
| C1' | C2' | C3' | H3' | 180.0° | 179.9° |
| C2' | C1' | C6' | C5' | 1.6° | 0.0° |
| C2' | C1' | C6' | H6' | 178.4° | 179.9° |
| C6' | C1' | C2' | C3' | 0.5° | 0.0° |
| C6' | C1' | C2' | H2' | 179.5° | 179.8° |
| C1' | C6' | C5' | C4' | 2.2° | 0.0° |
| C1' | C6' | C5' | H6' | 180.0° | 179.9° |
| C1' | C6' | C5' | H5' | 177.8° | 180.0° |
| C2' | C3' | C4' | H3' | 180.0° | 179.9° |
| C2' | C3' | C4' | I | 178.7° | 180.0° |
| C2' | C3' | C4' | C5' | 0.6° | 0.1° |
| H2' | C2' | C3' | C4' | 180.0° | 179.8° |
| H2' | C2' | C3' | H3' | 0.0° | 0.1° |
| C3' | C4' | I | C5' | 178.1° | 179.9° |
| C3' | C4' | C5' | C6' | 1.6° | 0.1° |
| C3' | C4' | C5' | H5' | 178.3° | 180.0° |
| H3' | C3' | C4' | I | 1.3° | 0.0° |
| H3' | C3' | C4' | C5' | 179.4° | 179.9° |
| I | C4' | C5' | C6' | 179.7° | 180.0° |
| I | C4' | C5' | H5' | 0.3° | 0.1° |
| C4' | C5' | C6' | H5' | 180.0° | 180.0° |
| C4' | C5' | C6' | H6' | 177.9° | 179.9° |
| H5' | C5' | C6' | H6' | 2.1° | 0.1° |
