CVX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| C2 | O3 | sing | 1.43Å | 1.40Å | |
| O3 | P | sing | 1.61Å | 1.54Å | |
| P | C1 | sing | 1.82Å | 1.76Å | |
| P | O2 | doub | 1.48Å | 1.53Å | |
| P | OX0 | sing | 1.61Å | 1.62Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| C5 | H53C | sing | 1.09Å | 1.10Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| OX0 | HX0 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 113.6° | 109.5° |
| C4 | C5 | H51C | 109.5° | 109.4° |
| C4 | C5 | H52C | 109.5° | 109.4° |
| C4 | C5 | H53C | 109.5° | 109.5° |
| C5 | C4 | H41C | 108.1° | 109.5° |
| C5 | C4 | H42C | 107.2° | 109.4° |
| C4 | C3 | C2 | 114.3° | 109.5° |
| C3 | C4 | H41C | 108.1° | 109.5° |
| C3 | C4 | H42C | 107.2° | 109.5° |
| C4 | C3 | H31C | 107.9° | 109.5° |
| C4 | C3 | H32C | 106.8° | 109.4° |
| C3 | C2 | O3 | 105.1° | 109.5° |
| C2 | C3 | H31C | 107.9° | 109.5° |
| C2 | C3 | H32C | 106.8° | 109.5° |
| C3 | C2 | H21C | 110.9° | 109.5° |
| C3 | C2 | H22C | 111.9° | 109.5° |
| C2 | O3 | P | 128.8° | 123.0° |
| O3 | C2 | H21C | 111.0° | 109.5° |
| O3 | C2 | H22C | 111.9° | 109.4° |
| O3 | P | C1 | 117.4° | 109.5° |
| O3 | P | O2 | 108.2° | 109.5° |
| O3 | P | OX0 | 104.6° | 109.5° |
| C1 | P | O2 | 109.3° | 109.5° |
| C1 | P | OX0 | 110.0° | 109.4° |
| P | C1 | H11C | 109.5° | 109.5° |
| P | C1 | H12C | 109.5° | 109.5° |
| P | C1 | H13C | 109.4° | 109.4° |
| O2 | P | OX0 | 106.7° | 109.5° |
| P | OX0 | HX0 | 109.5° | 114.0° |
| H51C | C5 | H52C | 109.5° | 109.5° |
| H51C | C5 | H53C | 109.4° | 109.5° |
| H52C | C5 | H53C | 109.5° | 109.5° |
| H41C | C4 | H42C | 112.7° | 109.5° |
| H31C | C3 | H32C | 113.4° | 109.5° |
| H21C | C2 | H22C | 106.2° | 109.5° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H41C | 120.0° | 120.0° |
| C5 | C4 | C3 | H42C | 118.2° | 120.0° |
| C5 | C4 | C3 | C2 | 50.6° | 180.0° |
| C4 | C5 | H51C | H52C | 120.0° | 120.0° |
| C4 | C5 | H51C | H53C | 120.0° | 120.0° |
| C4 | C5 | H52C | H53C | 120.0° | 120.0° |
| C5 | C4 | H41C | H42C | 118.3° | 120.0° |
| C5 | C4 | C3 | H31C | 170.6° | 60.0° |
| C5 | C4 | C3 | H32C | 67.2° | 60.0° |
| C4 | C3 | C2 | H31C | 120.0° | 120.0° |
| C4 | C3 | C2 | H32C | 117.8° | 120.0° |
| C4 | C3 | C2 | O3 | 120.7° | 180.0° |
| C3 | C4 | C5 | H51C | 75.7° | 180.0° |
| C3 | C4 | C5 | H52C | 44.3° | 60.0° |
| C3 | C4 | C5 | H53C | 164.3° | 60.0° |
| C3 | C4 | H41C | H42C | 118.3° | 120.0° |
| C4 | C3 | H31C | H32C | 118.0° | 120.0° |
| C4 | C3 | C2 | H21C | 0.7° | 60.0° |
| C4 | C3 | C2 | H22C | 117.6° | 60.0° |
| C3 | C2 | O3 | H21C | 120.0° | 120.0° |
| C3 | C2 | O3 | H22C | 121.6° | 120.0° |
| C3 | C2 | O3 | P | 172.8° | 180.0° |
| C2 | C3 | C4 | H41C | 69.4° | 60.0° |
| C2 | C3 | C4 | H42C | 168.8° | 60.0° |
| C2 | C3 | H31C | H32C | 118.0° | 120.0° |
| C3 | C2 | H21C | H22C | 121.7° | 120.0° |
| C2 | O3 | P | C1 | 25.5° | 175.0° |
| C2 | O3 | P | O2 | 149.8° | 55.0° |
| C2 | O3 | P | OX0 | 96.7° | 65.0° |
| O3 | C2 | C3 | H31C | 119.3° | 60.0° |
| O3 | C2 | C3 | H32C | 2.9° | 60.0° |
| O3 | C2 | H21C | H22C | 121.8° | 120.0° |
| O3 | P | C1 | O2 | 123.7° | 120.0° |
| O3 | P | C1 | OX0 | 119.4° | 120.0° |
| O3 | P | O2 | OX0 | 112.1° | 120.0° |
| P | O3 | C2 | H21C | 52.8° | 60.0° |
| P | O3 | C2 | H22C | 65.6° | 60.0° |
| O3 | P | C1 | H11C | 60.3° | 60.0° |
| O3 | P | C1 | H12C | 179.7° | 180.0° |
| O3 | P | C1 | H13C | 59.7° | 60.0° |
| O3 | P | OX0 | HX0 | 57.0° | 59.9° |
| C1 | P | O2 | OX0 | 118.9° | 119.9° |
| P | C1 | H11C | H12C | 120.0° | 120.0° |
| P | C1 | H11C | H13C | 120.0° | 119.9° |
| P | C1 | H12C | H13C | 120.0° | 120.0° |
| C1 | P | OX0 | HX0 | 70.0° | 60.1° |
| O2 | P | C1 | H11C | 175.9° | 180.0° |
| O2 | P | C1 | H12C | 55.9° | 60.0° |
| O2 | P | C1 | H13C | 64.1° | 60.0° |
| O2 | P | OX0 | HX0 | 171.6° | 180.0° |
| OX0 | P | C1 | H11C | 59.1° | 60.0° |
| OX0 | P | C1 | H12C | 60.9° | 60.0° |
| OX0 | P | C1 | H13C | 179.1° | 180.0° |
| H51C | C5 | H52C | H53C | 120.0° | 120.1° |
| H51C | C5 | C4 | H41C | 44.3° | 60.0° |
| H51C | C5 | C4 | H42C | 166.0° | 60.0° |
| H52C | C5 | C4 | H41C | 164.3° | 60.0° |
| H52C | C5 | C4 | H42C | 73.9° | NaN° |
| H53C | C5 | C4 | H41C | 75.7° | 180.0° |
| H53C | C5 | C4 | H42C | 46.1° | 60.0° |
| H41C | C4 | C3 | H31C | 50.6° | 180.0° |
| H41C | C4 | C3 | H32C | 172.8° | 60.0° |
| H42C | C4 | C3 | H31C | 71.2° | 60.0° |
| H42C | C4 | C3 | H32C | 51.0° | 180.0° |
| H31C | C3 | C2 | H21C | 120.7° | 180.0° |
| H31C | C3 | C2 | H22C | 2.4° | 60.0° |
| H32C | C3 | C2 | H21C | 117.1° | 60.0° |
| H32C | C3 | C2 | H22C | 124.5° | NaN° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
