PIP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.47Å | 1.45Å | |
| N1 | C6 | sing | 1.47Å | 1.46Å | |
| N1 | HN1 | sing | 1.01Å | 1.02Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 113.1° | 107.3° |
| C2 | N1 | HN1 | 110.9° | 106.7° |
| N1 | C2 | C3 | 107.3° | 109.8° |
| N1 | C2 | H21 | 113.0° | 109.5° |
| N1 | C2 | H22 | 113.0° | 109.4° |
| C6 | N1 | HN1 | 110.9° | 106.8° |
| N1 | C6 | C5 | 106.5° | 109.8° |
| N1 | C6 | H61 | 113.3° | 109.4° |
| N1 | C6 | H62 | 113.3° | 109.4° |
| C3 | C2 | H21 | 113.0° | 109.5° |
| C3 | C2 | H22 | 113.1° | 109.4° |
| C2 | C3 | C4 | 107.5° | 109.2° |
| C2 | C3 | H31 | 112.9° | 109.4° |
| C2 | C3 | H32 | 112.9° | 109.5° |
| H21 | C2 | H22 | 97.5° | 109.4° |
| C4 | C3 | H31 | 112.9° | 109.5° |
| C4 | C3 | H32 | 112.9° | 109.6° |
| C3 | C4 | C5 | 106.9° | 108.9° |
| C3 | C4 | H41 | 113.2° | 109.5° |
| C3 | C4 | H42 | 113.2° | 109.6° |
| H31 | C3 | H32 | 97.5° | 109.5° |
| C5 | C4 | H41 | 113.1° | 109.5° |
| C5 | C4 | H42 | 113.1° | 109.6° |
| C4 | C5 | C6 | 113.2° | 109.2° |
| C4 | C5 | H51 | 110.9° | 109.5° |
| C4 | C5 | H52 | 110.9° | 109.5° |
| H41 | C4 | H42 | 97.3° | 109.6° |
| C6 | C5 | H51 | 110.9° | 109.6° |
| C6 | C5 | H52 | 110.8° | 109.5° |
| C5 | C6 | H61 | 113.3° | 109.5° |
| C5 | C6 | H62 | 113.3° | 109.4° |
| H51 | C5 | H52 | 99.4° | 109.5° |
| H61 | C6 | H62 | 97.1° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C6 | HN1 | 125.3° | 114.2° |
| N1 | C2 | C3 | H21 | 125.2° | 120.2° |
| N1 | C2 | C3 | H22 | 125.2° | 120.0° |
| N1 | C2 | H21 | H22 | 118.9° | 119.8° |
| N1 | C2 | C3 | C4 | 65.0° | 61.3° |
| N1 | C2 | C3 | H31 | 169.7° | 58.6° |
| N1 | C2 | C3 | H32 | 60.2° | 178.7° |
| C2 | N1 | C6 | C5 | 59.7° | 65.6° |
| C2 | N1 | C6 | H61 | 175.0° | 174.2° |
| C2 | N1 | C6 | H62 | 65.5° | 54.5° |
| C6 | N1 | C2 | C3 | 66.5° | 65.5° |
| C6 | N1 | C2 | H21 | 58.7° | 174.3° |
| C6 | N1 | C2 | H22 | 168.2° | 54.5° |
| N1 | C6 | C5 | C4 | 55.3° | 61.3° |
| N1 | C6 | C5 | H61 | 125.3° | 120.2° |
| N1 | C6 | C5 | H62 | 125.3° | 120.1° |
| N1 | C6 | C5 | H51 | 179.4° | 178.7° |
| N1 | C6 | C5 | H52 | 70.0° | 58.6° |
| N1 | C6 | H61 | H62 | 119.3° | 119.8° |
| HN1 | N1 | C2 | C3 | 168.2° | 179.7° |
| HN1 | N1 | C2 | H21 | 66.6° | 60.1° |
| HN1 | N1 | C2 | H22 | 42.9° | 59.7° |
| HN1 | N1 | C6 | C5 | 175.0° | 179.7° |
| HN1 | N1 | C6 | H61 | 49.7° | 60.1° |
| HN1 | N1 | C6 | H62 | 59.7° | 59.6° |
| C3 | C2 | H21 | H22 | 119.0° | 119.8° |
| C2 | C3 | C4 | H31 | 125.3° | 119.9° |
| C2 | C3 | C4 | H32 | 125.2° | 120.0° |
| C2 | C3 | H31 | H32 | 118.8° | 120.1° |
| C2 | C3 | C4 | C5 | 60.5° | 55.5° |
| C2 | C3 | C4 | H41 | 64.7° | 64.3° |
| C2 | C3 | C4 | H42 | 174.3° | 175.4° |
| H21 | C2 | C3 | C4 | 60.2° | 178.5° |
| H21 | C2 | C3 | H31 | 65.0° | 61.6° |
| H21 | C2 | C3 | H32 | 174.5° | 58.5° |
| H22 | C2 | C3 | C4 | 169.8° | 58.7° |
| H22 | C2 | C3 | H31 | 44.5° | 178.6° |
| H22 | C2 | C3 | H32 | 65.0° | 61.3° |
| C4 | C3 | H31 | H32 | 118.9° | 120.2° |
| C3 | C4 | C5 | H41 | 125.3° | 119.8° |
| C3 | C4 | C5 | H42 | 125.3° | 119.9° |
| C3 | C4 | H41 | H42 | 119.2° | 120.3° |
| C3 | C4 | C5 | C6 | 57.6° | 55.5° |
| C3 | C4 | C5 | H51 | 177.1° | 175.5° |
| C3 | C4 | C5 | H52 | 67.7° | 64.4° |
| H31 | C3 | C4 | C5 | 174.2° | 64.3° |
| H31 | C3 | C4 | H41 | 60.5° | 175.8° |
| H31 | C3 | C4 | H42 | 49.0° | 55.5° |
| H32 | C3 | C4 | C5 | 64.7° | 175.5° |
| H32 | C3 | C4 | H41 | 170.0° | 55.7° |
| H32 | C3 | C4 | H42 | 60.5° | 64.6° |
| C5 | C4 | H41 | H42 | 119.1° | 120.3° |
| C4 | C5 | C6 | H51 | 125.3° | 120.0° |
| C4 | C5 | C6 | H52 | 125.3° | 119.9° |
| C4 | C5 | H51 | H52 | 116.7° | 120.1° |
| C4 | C5 | C6 | H61 | 179.5° | 178.5° |
| C4 | C5 | C6 | H62 | 70.0° | 58.7° |
| H41 | C4 | C5 | C6 | 67.7° | 64.3° |
| H41 | C4 | C5 | H51 | 57.6° | 55.7° |
| H41 | C4 | C5 | H52 | 167.0° | 175.8° |
| H42 | C4 | C5 | C6 | 177.2° | 175.4° |
| H42 | C4 | C5 | H51 | 51.9° | 64.6° |
| H42 | C4 | C5 | H52 | 57.5° | 55.5° |
| C6 | C5 | H51 | H52 | 116.7° | 120.1° |
| C5 | C6 | H61 | H62 | 119.2° | 119.8° |
| H51 | C5 | C6 | H61 | 54.1° | 58.5° |
| H51 | C5 | C6 | H62 | 55.3° | 61.2° |
| H52 | C5 | C6 | H61 | 55.2° | 61.6° |
| H52 | C5 | C6 | H62 | 164.7° | 178.7° |
