IPE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.44Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| O1 | PA | sing | 1.61Å | 1.65Å | |
| C2 | C3 | sing | 1.51Å | 1.35Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | doub | 1.31Å | 1.55Å | |
| C3 | C5 | sing | 1.51Å | 1.52Å | |
| C4 | H41 | sing | 1.08Å | 1.10Å | |
| C4 | H42 | sing | 1.08Å | 1.10Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C5 | H53 | sing | 1.09Å | 1.12Å | |
| PA | O1A | doub | 1.48Å | 1.53Å | |
| PA | O2A | sing | 1.61Å | 1.57Å | |
| PA | O3A | sing | 1.61Å | 1.54Å | |
| O2A | H2A | sing | 0.97Å | 0.95Å | |
| O3A | PB | sing | 1.61Å | 1.56Å | |
| PB | O1B | sing | 1.61Å | 1.43Å | |
| PB | O2B | doub | 1.48Å | 1.53Å | |
| PB | O3B | sing | 1.61Å | 1.56Å | |
| O1B | H1B | sing | 0.97Å | 0.95Å | |
| O3B | H3B | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 117.0° | 109.5° |
| O1 | C1 | H11 | 109.5° | 109.5° |
| O1 | C1 | H12 | 109.5° | 109.4° |
| C1 | O1 | PA | 124.0° | 106.8° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.4° |
| C1 | C2 | C3 | 124.9° | 109.5° |
| C1 | C2 | H21 | 106.8° | 109.5° |
| C1 | C2 | H22 | 106.8° | 109.5° |
| H11 | C1 | H12 | 100.6° | 109.5° |
| O1 | PA | O1A | 107.1° | 109.5° |
| O1 | PA | O2A | 102.8° | 109.5° |
| O1 | PA | O3A | 121.1° | 109.5° |
| C3 | C2 | H21 | 106.8° | 109.4° |
| C3 | C2 | H22 | 106.7° | 109.5° |
| C2 | C3 | C4 | 121.2° | 120.0° |
| C2 | C3 | C5 | 118.2° | 120.0° |
| H21 | C2 | H22 | 102.8° | 109.4° |
| C4 | C3 | C5 | 120.5° | 120.0° |
| C3 | C4 | H41 | 121.2° | 120.0° |
| C3 | C4 | H42 | 120.5° | 120.0° |
| C3 | C5 | H51 | 109.0° | 109.5° |
| C3 | C5 | H52 | 118.2° | 109.5° |
| C3 | C5 | H53 | 109.1° | 109.5° |
| H41 | C4 | H42 | 118.3° | 120.0° |
| H51 | C5 | H52 | 109.0° | 109.5° |
| H51 | C5 | H53 | 101.0° | 109.4° |
| H52 | C5 | H53 | 109.1° | 109.5° |
| O1A | PA | O2A | 120.3° | 109.5° |
| O1A | PA | O3A | 97.1° | 109.5° |
| O2A | PA | O3A | 109.6° | 109.4° |
| PA | O2A | H2A | 102.8° | 106.8° |
| PA | O3A | PB | 125.4° | 106.8° |
| O3A | PB | O1B | 119.0° | 109.5° |
| O3A | PB | O2B | 112.8° | 109.5° |
| O3A | PB | O3B | 110.2° | 109.5° |
| O1B | PB | O2B | 111.2° | 109.4° |
| O1B | PB | O3B | 97.4° | 109.5° |
| PB | O1B | H1B | 119.0° | 106.8° |
| O2B | PB | O3B | 104.1° | 109.5° |
| PB | O3B | H3B | 110.1° | 106.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | H11 | 125.3° | 120.1° |
| O1 | C1 | C2 | H12 | 125.3° | 120.0° |
| O1 | C1 | H11 | H12 | 115.3° | 120.0° |
| O1 | C1 | C2 | C3 | 179.5° | 180.0° |
| O1 | C1 | C2 | H21 | 54.2° | 60.0° |
| O1 | C1 | C2 | H22 | 55.2° | 60.0° |
| C1 | O1 | PA | O1A | 72.5° | 55.0° |
| C1 | O1 | PA | O2A | 55.2° | 65.1° |
| C1 | O1 | PA | O3A | 177.8° | 175.0° |
| C2 | C1 | H11 | H12 | 115.3° | 120.0° |
| C2 | C1 | O1 | PA | 32.1° | 180.0° |
| C1 | C2 | C3 | H21 | 125.3° | 120.0° |
| C1 | C2 | C3 | H22 | 125.3° | 120.0° |
| C1 | C2 | H21 | H22 | 112.2° | 120.0° |
| C1 | C2 | C3 | C4 | 0.2° | 95.0° |
| C1 | C2 | C3 | C5 | 179.9° | 85.0° |
| H11 | C1 | O1 | PA | 93.1° | 59.9° |
| H11 | C1 | C2 | C3 | 55.2° | 60.0° |
| H11 | C1 | C2 | H21 | 179.5° | 180.0° |
| H11 | C1 | C2 | H22 | 70.0° | 60.1° |
| H12 | C1 | O1 | PA | 157.4° | 60.1° |
| H12 | C1 | C2 | C3 | 54.2° | 60.0° |
| H12 | C1 | C2 | H21 | 71.0° | 60.0° |
| H12 | C1 | C2 | H22 | 179.5° | 179.9° |
| O1 | PA | O1A | O2A | 116.6° | 120.0° |
| O1 | PA | O1A | O3A | 125.7° | 120.0° |
| O1 | PA | O2A | O3A | 130.1° | 120.0° |
| O1 | PA | O2A | H2A | 180.0° | 60.0° |
| O1 | PA | O3A | PB | 94.7° | 165.0° |
| C3 | C2 | H21 | H22 | 112.2° | 120.0° |
| C2 | C3 | C4 | C5 | 180.0° | 180.0° |
| C2 | C3 | C4 | H41 | 180.0° | 179.9° |
| C2 | C3 | C4 | H42 | 0.0° | 0.1° |
| C2 | C3 | C5 | H51 | 54.7° | 179.9° |
| C2 | C3 | C5 | H52 | 180.0° | 60.0° |
| C2 | C3 | C5 | H53 | 54.7° | 60.0° |
| H21 | C2 | C3 | C4 | 125.1° | 145.0° |
| H21 | C2 | C3 | C5 | 54.9° | 35.0° |
| H22 | C2 | C3 | C4 | 125.4° | 25.1° |
| H22 | C2 | C3 | C5 | 54.6° | 155.0° |
| C3 | C4 | H41 | H42 | 180.0° | 179.9° |
| C4 | C3 | C5 | H51 | 125.2° | 0.0° |
| C4 | C3 | C5 | H52 | 0.0° | 120.0° |
| C4 | C3 | C5 | H53 | 125.3° | 119.9° |
| C5 | C3 | C4 | H41 | 0.0° | 0.1° |
| C5 | C3 | C4 | H42 | 180.0° | 179.9° |
| C3 | C5 | H51 | H52 | 130.4° | 120.1° |
| C3 | C5 | H51 | H53 | 114.8° | 119.9° |
| C3 | C5 | H52 | H53 | 125.3° | 120.0° |
| H51 | C5 | H52 | H53 | 109.5° | 120.0° |
| O1A | PA | O2A | O3A | 111.1° | 119.9° |
| O1A | PA | O2A | H2A | 61.2° | 180.0° |
| O1A | PA | O3A | PB | 150.3° | 44.9° |
| O2A | PA | O3A | PB | 24.6° | 75.0° |
| O3A | PA | O2A | H2A | 49.9° | 60.0° |
| PA | O3A | PB | O1B | 131.8° | 80.0° |
| PA | O3A | PB | O2B | 1.2° | 40.0° |
| PA | O3A | PB | O3B | 117.0° | 160.0° |
| O3A | PB | O1B | O2B | 133.7° | 120.0° |
| O3A | PB | O1B | O3B | 118.0° | 120.0° |
| O3A | PB | O2B | O3B | 119.4° | 120.0° |
| O3A | PB | O1B | H1B | 180.0° | 60.0° |
| O3A | PB | O3B | H3B | 180.0° | 180.0° |
| O1B | PB | O2B | O3B | 103.9° | 120.0° |
| O1B | PB | O3B | H3B | 55.3° | 60.0° |
| O2B | PB | O1B | H1B | 46.3° | 180.0° |
| O2B | PB | O3B | H3B | 58.8° | 60.0° |
| O3B | PB | O1B | H1B | 62.0° | 60.0° |
