P2I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | C6 | sing | 1.53Å | 1.53Å | |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | O9 | sing | 1.43Å | 1.42Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | O10 | sing | 1.43Å | 1.42Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | O11 | sing | 1.43Å | 1.42Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | O12 | sing | 1.43Å | 1.42Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | O13 | sing | 1.43Å | 1.42Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| O1 | P1 | sing | 1.61Å | 1.59Å | |
| P1 | O2 | sing | 1.55Å | 1.58Å | |
| P1 | O3 | doub | 1.54Å | 1.59Å | |
| P1 | O4 | sing | 1.61Å | 1.60Å | |
| O4 | C7 | sing | 1.43Å | 1.42Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | H7 | sing | 1.09Å | 1.11Å | |
| C7 | H8 | sing | 1.09Å | 1.11Å | |
| C8 | O5 | sing | 1.45Å | 1.42Å | |
| C8 | C11 | sing | 1.53Å | 1.53Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| O5 | C9 | sing | 1.34Å | 1.35Å | |
| C9 | O6 | doub | 1.21Å | 1.21Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C10 | H10 | sing | 1.09Å | 1.11Å | |
| C10 | H11 | sing | 1.09Å | 1.11Å | |
| C10 | H12 | sing | 1.09Å | 1.11Å | |
| C11 | O7 | sing | 1.45Å | 1.41Å | |
| C11 | H13 | sing | 1.09Å | 1.11Å | |
| C11 | H14 | sing | 1.09Å | 1.11Å | |
| O7 | C12 | sing | 1.34Å | 1.34Å | |
| C12 | O8 | doub | 1.21Å | 1.21Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C13 | H15 | sing | 1.09Å | 1.11Å | |
| C13 | H16 | sing | 1.09Å | 1.11Å | |
| C13 | H17 | sing | 1.09Å | 1.11Å | |
| O9 | H18 | sing | 0.97Å | 0.97Å | |
| O10 | H19 | sing | 0.97Å | 0.97Å | |
| O11 | H20 | sing | 0.97Å | 0.97Å | |
| O12 | H21 | sing | 0.97Å | 0.97Å | |
| O13 | H22 | sing | 0.97Å | 0.97Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 112.0° | 109.5° |
| C2 | C1 | O1 | 113.6° | 109.5° |
| C2 | C1 | H1 | 107.9° | 109.5° |
| C1 | C2 | C3 | 110.2° | 109.5° |
| C1 | C2 | O9 | 109.7° | 109.5° |
| C1 | C2 | H2 | 110.8° | 109.4° |
| C6 | C1 | O1 | 111.3° | 109.5° |
| C6 | C1 | H1 | 110.1° | 109.4° |
| C1 | C6 | C5 | 110.6° | 109.5° |
| C1 | C6 | O13 | 109.9° | 109.5° |
| C1 | C6 | H6 | 110.4° | 109.5° |
| O1 | C1 | H1 | 101.2° | 109.5° |
| C1 | O1 | P1 | 121.5° | 106.8° |
| C3 | C2 | O9 | 109.0° | 109.5° |
| C3 | C2 | H2 | 111.3° | 109.5° |
| C2 | C3 | C4 | 110.4° | 109.5° |
| C2 | C3 | O10 | 109.2° | 109.5° |
| C2 | C3 | H3 | 111.1° | 109.5° |
| O9 | C2 | H2 | 105.7° | 109.4° |
| C2 | O9 | H18 | 106.9° | 106.8° |
| C4 | C3 | O10 | 109.2° | 109.5° |
| C4 | C3 | H3 | 111.0° | 109.4° |
| C3 | C4 | C5 | 110.1° | 109.5° |
| C3 | C4 | O11 | 109.3° | 109.5° |
| C3 | C4 | H4 | 111.0° | 109.5° |
| O10 | C3 | H3 | 106.0° | 109.5° |
| C3 | O10 | H19 | 107.3° | 106.7° |
| C5 | C4 | O11 | 109.3° | 109.5° |
| C5 | C4 | H4 | 111.1° | 109.4° |
| C4 | C5 | C6 | 110.3° | 109.4° |
| C4 | C5 | O12 | 109.2° | 109.5° |
| C4 | C5 | H5 | 111.0° | 109.5° |
| O11 | C4 | H4 | 105.9° | 109.5° |
| C4 | O11 | H20 | 107.8° | 106.8° |
| C6 | C5 | O12 | 109.3° | 109.5° |
| C6 | C5 | H5 | 111.1° | 109.4° |
| C5 | C6 | O13 | 109.1° | 109.5° |
| C5 | C6 | H6 | 111.1° | 109.5° |
| O12 | C5 | H5 | 105.8° | 109.5° |
| C5 | O12 | H21 | 107.6° | 106.8° |
| O13 | C6 | H6 | 105.7° | 109.4° |
| C6 | O13 | H22 | 107.3° | 106.8° |
| O1 | P1 | O2 | 113.1° | 109.4° |
| O1 | P1 | O3 | 112.7° | 109.5° |
| O1 | P1 | O4 | 111.8° | 109.5° |
| O2 | P1 | O3 | 89.6° | 109.5° |
| O2 | P1 | O4 | 115.5° | 109.5° |
| O3 | P1 | O4 | 112.4° | 109.5° |
| P1 | O4 | C7 | 118.4° | 106.8° |
| O4 | C7 | C8 | 108.3° | 109.5° |
| O4 | C7 | H7 | 109.3° | 109.4° |
| O4 | C7 | H8 | 109.2° | 109.5° |
| C8 | C7 | H7 | 112.5° | 109.5° |
| C8 | C7 | H8 | 112.5° | 109.5° |
| C7 | C8 | O5 | 107.7° | 109.4° |
| C7 | C8 | C11 | 112.7° | 109.5° |
| C7 | C8 | H9 | 110.2° | 109.5° |
| H7 | C7 | H8 | 105.0° | 109.4° |
| O5 | C8 | C11 | 108.2° | 109.5° |
| O5 | C8 | H9 | 108.3° | 109.5° |
| C8 | O5 | C9 | 129.3° | 120.0° |
| C11 | C8 | H9 | 109.6° | 109.5° |
| C8 | C11 | O7 | 109.2° | 109.5° |
| C8 | C11 | H13 | 112.4° | 109.4° |
| C8 | C11 | H14 | 112.4° | 109.4° |
| O5 | C9 | O6 | 120.9° | 120.0° |
| O5 | C9 | C10 | 116.6° | 120.0° |
| O6 | C9 | C10 | 122.5° | 120.0° |
| C9 | C10 | H10 | 109.9° | 109.5° |
| C9 | C10 | H11 | 109.9° | 109.5° |
| C9 | C10 | H12 | 110.0° | 109.5° |
| H10 | C10 | H11 | 109.1° | 109.4° |
| H10 | C10 | H12 | 109.0° | 109.5° |
| H11 | C10 | H12 | 108.9° | 109.5° |
| O7 | C11 | H13 | 108.9° | 109.5° |
| O7 | C11 | H14 | 108.8° | 109.5° |
| C11 | O7 | C12 | 123.2° | 120.0° |
| H13 | C11 | H14 | 104.9° | 109.5° |
| O7 | C12 | O8 | 124.4° | 120.1° |
| O7 | C12 | C13 | 109.5° | 120.0° |
| O8 | C12 | C13 | 126.1° | 119.9° |
| C12 | C13 | H15 | 110.0° | 109.5° |
| C12 | C13 | H16 | 110.0° | 109.5° |
| C12 | C13 | H17 | 110.0° | 109.4° |
| H15 | C13 | H16 | 108.9° | 109.5° |
| H15 | C13 | H17 | 109.0° | 109.5° |
| H16 | C13 | H17 | 108.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O1 | 128.5° | 120.0° |
| C2 | C1 | C6 | H1 | 120.1° | 120.0° |
| C2 | C1 | O1 | H1 | 115.4° | 120.1° |
| C1 | C2 | C3 | O9 | 120.4° | 120.0° |
| C1 | C2 | C3 | H2 | 123.4° | 120.0° |
| C1 | C2 | O9 | H2 | 119.5° | 120.0° |
| C1 | C2 | C3 | C4 | 56.9° | 60.0° |
| C1 | C2 | C3 | O10 | 176.9° | 180.0° |
| C1 | C2 | C3 | H3 | 66.6° | 60.0° |
| C2 | C1 | C6 | C5 | 55.2° | 60.0° |
| C2 | C1 | C6 | O13 | 175.7° | 180.0° |
| C2 | C1 | C6 | H6 | 68.2° | 60.0° |
| C2 | C1 | O1 | P1 | 92.5° | 120.0° |
| C1 | C2 | O9 | H18 | 38.6° | 180.0° |
| C6 | C1 | O1 | H1 | 117.0° | 119.9° |
| C6 | C1 | C2 | C3 | 55.2° | 60.0° |
| C6 | C1 | C2 | O9 | 175.2° | 180.0° |
| C6 | C1 | C2 | H2 | 68.5° | 60.0° |
| C1 | C6 | C5 | C4 | 56.7° | 60.0° |
| C1 | C6 | C5 | O13 | 121.0° | 120.0° |
| C1 | C6 | C5 | H6 | 122.9° | 120.0° |
| C1 | C6 | C5 | O12 | 176.8° | 180.0° |
| C1 | C6 | C5 | H5 | 66.9° | 60.0° |
| C1 | C6 | O13 | H6 | 119.0° | 120.0° |
| C6 | C1 | O1 | P1 | 139.9° | 120.0° |
| C1 | C6 | O13 | H22 | 48.5° | 180.0° |
| O1 | C1 | C2 | C3 | 177.5° | 60.0° |
| O1 | C1 | C2 | O9 | 57.6° | 60.0° |
| O1 | C1 | C2 | H2 | 58.8° | 180.0° |
| O1 | C1 | C6 | C5 | 176.4° | 60.0° |
| O1 | C1 | C6 | O13 | 55.8° | 60.0° |
| O1 | C1 | C6 | H6 | 60.3° | 180.0° |
| C1 | O1 | P1 | O2 | 62.6° | 55.0° |
| C1 | O1 | P1 | O3 | 162.5° | 65.0° |
| C1 | O1 | P1 | O4 | 69.8° | 175.0° |
| H1 | C1 | C2 | C3 | 66.2° | 179.9° |
| H1 | C1 | C2 | O9 | 53.7° | 60.0° |
| H1 | C1 | C2 | H2 | 170.1° | 59.9° |
| H1 | C1 | C6 | C5 | 64.9° | 180.0° |
| H1 | C1 | C6 | O13 | 55.6° | 60.0° |
| H1 | C1 | C6 | H6 | 171.7° | 60.0° |
| H1 | C1 | O1 | P1 | 22.9° | 0.1° |
| C3 | C2 | O9 | H2 | 119.7° | 120.0° |
| C2 | C3 | C4 | O10 | 120.0° | 120.0° |
| C2 | C3 | C4 | H3 | 123.6° | 120.0° |
| C2 | C3 | O10 | H3 | 119.7° | 120.0° |
| C2 | C3 | C4 | C5 | 59.3° | 60.0° |
| C2 | C3 | C4 | O11 | 179.4° | 180.0° |
| C2 | C3 | C4 | H4 | 64.2° | 60.0° |
| C3 | C2 | O9 | H18 | 82.2° | 60.0° |
| C2 | C3 | O10 | H19 | 51.9° | 179.9° |
| O9 | C2 | C3 | C4 | 177.3° | 180.0° |
| O9 | C2 | C3 | O10 | 62.7° | 60.0° |
| O9 | C2 | C3 | H3 | 53.8° | 60.0° |
| H2 | C2 | C3 | C4 | 66.5° | 60.0° |
| H2 | C2 | C3 | O10 | 53.5° | 60.0° |
| H2 | C2 | C3 | H3 | 170.0° | 180.0° |
| H2 | C2 | O9 | H18 | 158.1° | 60.1° |
| C4 | C3 | O10 | H3 | 119.6° | 120.0° |
| C3 | C4 | C5 | O11 | 120.1° | 120.0° |
| C3 | C4 | C5 | H4 | 123.4° | 120.0° |
| C3 | C4 | O11 | H4 | 119.6° | 120.0° |
| C3 | C4 | C5 | C6 | 59.0° | 60.0° |
| C3 | C4 | C5 | O12 | 179.2° | 180.0° |
| C3 | C4 | C5 | H5 | 64.6° | 60.0° |
| C4 | C3 | O10 | H19 | 172.7° | 60.0° |
| C3 | C4 | O11 | H20 | 165.9° | 180.0° |
| O10 | C3 | C4 | C5 | 179.3° | 180.0° |
| O10 | C3 | C4 | O11 | 60.6° | 60.0° |
| O10 | C3 | C4 | H4 | 55.8° | 60.0° |
| H3 | C3 | C4 | C5 | 64.3° | 60.0° |
| H3 | C3 | C4 | O11 | 55.8° | 60.0° |
| H3 | C3 | C4 | H4 | 172.2° | 180.0° |
| H3 | C3 | O10 | H19 | 67.7° | 59.9° |
| C5 | C4 | O11 | H4 | 119.8° | 120.0° |
| C4 | C5 | C6 | O12 | 120.1° | 120.0° |
| C4 | C5 | C6 | H5 | 123.6° | 120.0° |
| C4 | C5 | O12 | H5 | 119.6° | 120.1° |
| C4 | C5 | C6 | O13 | 177.7° | 180.0° |
| C4 | C5 | C6 | H6 | 66.2° | 60.1° |
| C5 | C4 | O11 | H20 | 45.3° | 60.0° |
| C4 | C5 | O12 | H21 | 55.1° | 60.0° |
| O11 | C4 | C5 | C6 | 179.1° | 180.0° |
| O11 | C4 | C5 | O12 | 60.8° | 60.0° |
| O11 | C4 | C5 | H5 | 55.5° | 60.0° |
| H4 | C4 | C5 | C6 | 64.4° | 60.0° |
| H4 | C4 | C5 | O12 | 55.7° | 60.0° |
| H4 | C4 | C5 | H5 | 172.0° | 180.0° |
| H4 | C4 | O11 | H20 | 74.4° | 59.9° |
| C6 | C5 | O12 | H5 | 119.7° | 120.0° |
| C5 | C6 | O13 | H6 | 119.6° | 120.0° |
| C6 | C5 | O12 | H21 | 65.7° | 180.0° |
| C5 | C6 | O13 | H22 | 169.9° | 60.0° |
| O12 | C5 | C6 | O13 | 62.2° | 60.0° |
| O12 | C5 | C6 | H6 | 53.9° | 60.0° |
| H5 | C5 | C6 | O13 | 54.1° | 60.0° |
| H5 | C5 | C6 | H6 | 170.2° | 180.0° |
| H5 | C5 | O12 | H21 | 174.6° | 60.1° |
| H6 | C6 | O13 | H22 | 70.5° | 60.0° |
| O1 | P1 | O2 | O3 | 114.7° | 120.0° |
| O1 | P1 | O2 | O4 | 130.6° | 120.0° |
| O1 | P1 | O3 | O4 | 127.4° | 120.0° |
| O1 | P1 | O4 | C7 | 53.2° | 175.0° |
| O2 | P1 | O3 | O4 | 117.6° | 120.0° |
| O2 | P1 | O4 | C7 | 175.6° | 55.0° |
| O3 | P1 | O4 | C7 | 74.7° | 65.0° |
| P1 | O4 | C7 | C8 | 139.9° | 180.0° |
| P1 | O4 | C7 | H7 | 17.1° | 60.0° |
| P1 | O4 | C7 | H8 | 97.3° | 60.0° |
| O4 | C7 | C8 | H7 | 120.8° | 120.0° |
| O4 | C7 | C8 | H8 | 120.8° | 120.0° |
| O4 | C7 | H7 | H8 | 117.1° | 120.0° |
| O4 | C7 | C8 | O5 | 139.2° | 65.0° |
| O4 | C7 | C8 | C11 | 19.9° | 175.0° |
| O4 | C7 | C8 | H9 | 102.9° | 54.9° |
| C8 | C7 | H7 | H8 | 122.7° | 120.0° |
| C7 | C8 | O5 | C11 | 122.1° | 120.0° |
| C7 | C8 | O5 | H9 | 119.1° | 120.0° |
| C7 | C8 | C11 | H9 | 123.1° | 120.0° |
| C7 | C8 | O5 | C9 | 88.9° | 90.0° |
| C7 | C8 | C11 | O7 | 170.1° | 175.0° |
| C7 | C8 | C11 | H13 | 49.1° | 55.0° |
| C7 | C8 | C11 | H14 | 69.1° | 64.9° |
| H7 | C7 | C8 | O5 | 18.3° | 175.0° |
| H7 | C7 | C8 | C11 | 100.9° | 55.0° |
| H7 | C7 | C8 | H9 | 136.3° | 65.0° |
| H8 | C7 | C8 | O5 | 100.0° | 55.0° |
| H8 | C7 | C8 | C11 | 140.7° | 65.0° |
| H8 | C7 | C8 | H9 | 18.0° | 175.0° |
| O5 | C8 | C11 | H9 | 117.9° | 120.0° |
| C8 | O5 | C9 | O6 | 178.9° | 0.0° |
| C8 | O5 | C9 | C10 | 1.3° | 180.0° |
| O5 | C8 | C11 | O7 | 70.9° | 65.0° |
| O5 | C8 | C11 | H13 | 168.1° | 175.0° |
| O5 | C8 | C11 | H14 | 50.0° | 55.0° |
| C11 | C8 | O5 | C9 | 149.0° | 150.0° |
| C8 | C11 | O7 | H13 | 123.1° | 120.0° |
| C8 | C11 | O7 | H14 | 123.0° | 120.0° |
| C8 | C11 | H13 | H14 | 122.5° | 119.9° |
| C8 | C11 | O7 | C12 | 170.1° | 180.0° |
| H9 | C8 | O5 | C9 | 30.2° | 30.0° |
| H9 | C8 | C11 | O7 | 47.0° | 55.0° |
| H9 | C8 | C11 | H13 | 74.0° | 65.0° |
| H9 | C8 | C11 | H14 | 167.9° | 175.1° |
| O5 | C9 | O6 | C10 | 179.9° | 180.0° |
| O5 | C9 | C10 | H10 | 43.9° | 90.0° |
| O5 | C9 | C10 | H11 | 76.2° | 150.0° |
| O5 | C9 | C10 | H12 | 163.9° | 30.0° |
| O6 | C9 | C10 | H10 | 135.9° | 89.9° |
| O6 | C9 | C10 | H11 | 104.0° | 30.0° |
| O6 | C9 | C10 | H12 | 15.9° | 150.0° |
| C9 | C10 | H10 | H11 | 120.6° | 120.0° |
| C9 | C10 | H10 | H12 | 120.6° | 120.0° |
| C9 | C10 | H11 | H12 | 120.6° | 120.0° |
| H10 | C10 | H11 | H12 | 118.8° | 120.0° |
| O7 | C11 | H13 | H14 | 116.4° | 120.0° |
| C11 | O7 | C12 | O8 | 3.5° | 0.0° |
| C11 | O7 | C12 | C13 | 174.5° | 180.0° |
| H13 | C11 | O7 | C12 | 47.0° | 60.0° |
| H14 | C11 | O7 | C12 | 66.9° | 60.0° |
| O7 | C12 | O8 | C13 | 177.6° | 180.0° |
| O7 | C12 | C13 | H15 | 146.2° | 180.0° |
| O7 | C12 | C13 | H16 | 26.2° | 60.0° |
| O7 | C12 | C13 | H17 | 93.7° | 60.0° |
| O8 | C12 | C13 | H15 | 31.7° | 0.0° |
| O8 | C12 | C13 | H16 | 151.7° | 120.0° |
| O8 | C12 | C13 | H17 | 88.3° | 120.0° |
| C12 | C13 | H15 | H16 | 120.7° | 120.0° |
| C12 | C13 | H15 | H17 | 120.7° | 120.0° |
| C12 | C13 | H16 | H17 | 120.6° | 119.9° |
| H15 | C13 | H16 | H17 | 118.7° | 120.1° |
