JP9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9 | S1 | doub | 1.42Å | 1.45Å | |
| O8 | C5 | sing | 1.43Å | 1.40Å | |
| O11 | S1 | doub | 1.42Å | 1.46Å | |
| S1 | O10 | sing | 1.52Å | 1.46Å | |
| S1 | C6 | sing | 1.81Å | 1.84Å | |
| O5 | P1 | doub | 1.48Å | 1.46Å | |
| C5 | C6 | sing | 1.53Å | 1.63Å | |
| C5 | C4 | sing | 1.53Å | 1.61Å | |
| P1 | O4 | sing | 1.61Å | 1.49Å | |
| P1 | O3 | sing | 1.61Å | 1.52Å | |
| P1 | O2 | sing | 1.61Å | 1.60Å | |
| C4 | C3 | sing | 1.53Å | 1.57Å | |
| C4 | O7 | sing | 1.43Å | 1.42Å | |
| C3 | O6 | sing | 1.43Å | 1.41Å | |
| C3 | C1 | sing | 1.51Å | 1.49Å | |
| O2 | C2 | sing | 1.43Å | 1.45Å | |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C1 | O1 | doub | 1.21Å | 1.26Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| O3 | H8 | sing | 0.97Å | 0.95Å | |
| O4 | H9 | sing | 0.97Å | 0.95Å | |
| O6 | H10 | sing | 0.97Å | 0.95Å | |
| O7 | H11 | sing | 0.97Å | 0.95Å | |
| O8 | H12 | sing | 0.97Å | 0.95Å | |
| O10 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O9 | S1 | O11 | 112.5° | 121.0° |
| O9 | S1 | O10 | 110.5° | 104.3° |
| O9 | S1 | C6 | 101.8° | 110.5° |
| O8 | C5 | C6 | 102.2° | 109.5° |
| O8 | C5 | C4 | 103.2° | 109.4° |
| O8 | C5 | H5 | 108.7° | 109.5° |
| C5 | O8 | H12 | 109.5° | 114.0° |
| O11 | S1 | O10 | 109.7° | 104.3° |
| O11 | S1 | C6 | 112.0° | 110.6° |
| O10 | S1 | C6 | 110.2° | 104.4° |
| S1 | O10 | H13 | 109.5° | 114.0° |
| S1 | C6 | C5 | 115.3° | 109.5° |
| S1 | C6 | H6 | 108.0° | 109.5° |
| S1 | C6 | H7 | 108.0° | 109.4° |
| O5 | P1 | O4 | 111.6° | 109.5° |
| O5 | P1 | O3 | 113.6° | 109.5° |
| O5 | P1 | O2 | 105.6° | 109.5° |
| C6 | C5 | C4 | 129.3° | 109.5° |
| C6 | C5 | H5 | 106.0° | 109.5° |
| C5 | C6 | H6 | 108.0° | 109.5° |
| C5 | C6 | H7 | 108.0° | 109.5° |
| C5 | C4 | C3 | 122.3° | 109.5° |
| C5 | C4 | O7 | 110.9° | 109.4° |
| C5 | C4 | H4 | 103.8° | 109.5° |
| C4 | C5 | H5 | 106.3° | 109.5° |
| O4 | P1 | O3 | 107.4° | 109.5° |
| O4 | P1 | O2 | 109.1° | 109.5° |
| P1 | O4 | H9 | 109.5° | 114.0° |
| O3 | P1 | O2 | 109.4° | 109.5° |
| P1 | O3 | H8 | 109.5° | 114.0° |
| P1 | O2 | C2 | 125.0° | 123.0° |
| C3 | C4 | O7 | 108.5° | 109.5° |
| C4 | C3 | O6 | 130.8° | 109.5° |
| C4 | C3 | C1 | 101.8° | 109.5° |
| C4 | C3 | H3 | 108.1° | 109.5° |
| C3 | C4 | H4 | 104.1° | 109.5° |
| O7 | C4 | H4 | 105.6° | 109.4° |
| C4 | O7 | H11 | 109.5° | 113.9° |
| O6 | C3 | C1 | 93.8° | 109.5° |
| O6 | C3 | H3 | 110.2° | 109.5° |
| C3 | O6 | H10 | 109.5° | 114.0° |
| C3 | C1 | C2 | 115.2° | 120.1° |
| C3 | C1 | O1 | 116.3° | 120.0° |
| C1 | C3 | H3 | 109.1° | 109.4° |
| O2 | C2 | C1 | 114.7° | 109.5° |
| O2 | C2 | H1 | 108.1° | 109.5° |
| O2 | C2 | H2 | 108.1° | 109.5° |
| C2 | C1 | O1 | 128.4° | 120.0° |
| C1 | C2 | H1 | 108.1° | 109.4° |
| C1 | C2 | H2 | 108.2° | 109.4° |
| H1 | C2 | H2 | 109.5° | 109.4° |
| H6 | C6 | H7 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9 | S1 | O11 | O10 | 123.4° | 116.8° |
| O9 | S1 | O11 | C6 | 113.9° | 131.5° |
| O9 | S1 | O10 | C6 | 111.7° | 116.0° |
| O9 | S1 | C6 | C5 | 24.0° | 68.4° |
| O9 | S1 | C6 | H6 | 96.8° | 51.6° |
| O9 | S1 | C6 | H7 | 144.9° | 171.6° |
| O9 | S1 | O10 | H13 | 124.6° | 63.9° |
| O8 | C5 | C6 | S1 | 91.4° | 65.0° |
| O8 | C5 | C6 | C4 | 118.5° | 120.0° |
| O8 | C5 | C6 | H5 | 113.7° | 120.0° |
| O8 | C5 | C4 | H5 | 114.3° | 120.0° |
| O8 | C5 | C4 | C3 | 100.9° | 60.0° |
| O8 | C5 | C4 | O7 | 128.9° | 180.0° |
| O8 | C5 | C4 | H4 | 15.9° | 60.1° |
| O8 | C5 | C6 | H6 | 29.5° | 175.0° |
| O8 | C5 | C6 | H7 | 147.7° | 55.0° |
| O11 | S1 | O10 | C6 | 123.8° | 116.1° |
| O11 | S1 | C6 | C5 | 144.4° | 68.3° |
| O11 | S1 | C6 | H6 | 23.5° | 171.6° |
| O11 | S1 | C6 | H7 | 94.7° | 51.7° |
| O11 | S1 | O10 | H13 | 0.0° | 63.9° |
| O10 | S1 | C6 | C5 | 93.2° | 180.0° |
| O10 | S1 | C6 | H6 | 146.0° | 60.0° |
| O10 | S1 | C6 | H7 | 27.7° | 60.0° |
| S1 | C6 | C5 | H6 | 120.9° | 120.0° |
| S1 | C6 | C5 | H7 | 120.9° | 119.9° |
| S1 | C6 | C5 | C4 | 150.1° | 175.0° |
| S1 | C6 | C5 | H5 | 22.3° | 55.0° |
| S1 | C6 | H6 | H7 | 117.3° | 119.9° |
| C6 | S1 | O10 | H13 | 123.8° | 180.0° |
| O5 | P1 | O4 | O3 | 125.2° | 120.0° |
| O5 | P1 | O4 | O2 | 116.3° | 120.0° |
| O5 | P1 | O3 | O2 | 117.7° | 120.0° |
| O5 | P1 | O2 | C2 | 49.9° | 55.0° |
| O5 | P1 | O3 | H8 | 0.0° | 60.0° |
| O5 | P1 | O4 | H9 | 0.0° | 180.0° |
| C6 | C5 | C4 | H5 | 127.6° | 120.0° |
| C6 | C5 | C4 | C3 | 141.0° | NaN° |
| C6 | C5 | C4 | O7 | 10.8° | 60.0° |
| C6 | C5 | C4 | H4 | 102.2° | 60.0° |
| C5 | C6 | H6 | H7 | 117.3° | 120.1° |
| C6 | C5 | O8 | H12 | 180.0° | 60.0° |
| C5 | C4 | C3 | O7 | 131.2° | 120.0° |
| C5 | C4 | C3 | H4 | 116.7° | 120.0° |
| C5 | C4 | O7 | H4 | 111.8° | 119.9° |
| C5 | C4 | C3 | O6 | 70.5° | 55.0° |
| C5 | C4 | C3 | C1 | 176.2° | 175.0° |
| C5 | C4 | C3 | H3 | 69.0° | 65.0° |
| C4 | C5 | C6 | H6 | 89.1° | 55.0° |
| C4 | C5 | C6 | H7 | 29.2° | 65.0° |
| C5 | C4 | O7 | H11 | 150.3° | 60.1° |
| C4 | C5 | O8 | H12 | 44.3° | 60.1° |
| O4 | P1 | O3 | O2 | 118.3° | 120.0° |
| O4 | P1 | O2 | C2 | 170.0° | 65.0° |
| O4 | P1 | O3 | H8 | 123.9° | 60.0° |
| O3 | P1 | O2 | C2 | 72.8° | 175.0° |
| O3 | P1 | O4 | H9 | 125.2° | 60.0° |
| P1 | O2 | C2 | C1 | 160.8° | 180.0° |
| P1 | O2 | C2 | H1 | 40.0° | 60.0° |
| P1 | O2 | C2 | H2 | 78.5° | 60.0° |
| O2 | P1 | O3 | H8 | 117.7° | 180.0° |
| O2 | P1 | O4 | H9 | 116.3° | 60.0° |
| C3 | C4 | O7 | H4 | 111.1° | 120.0° |
| C4 | C3 | O6 | C1 | 109.2° | 120.0° |
| C4 | C3 | O6 | H3 | 138.8° | 120.0° |
| C4 | C3 | C1 | H3 | 114.0° | 120.0° |
| C4 | C3 | C1 | C2 | 91.5° | 75.2° |
| C4 | C3 | C1 | O1 | 91.4° | 105.0° |
| C3 | C4 | C5 | H5 | 13.3° | 60.0° |
| C4 | C3 | O6 | H10 | 89.5° | 59.9° |
| C3 | C4 | O7 | H11 | 13.2° | 59.9° |
| O7 | C4 | C3 | O6 | 60.7° | 65.0° |
| O7 | C4 | C3 | C1 | 45.0° | 55.0° |
| O7 | C4 | C3 | H3 | 159.8° | 175.0° |
| O7 | C4 | C5 | H5 | 116.8° | 60.1° |
| O6 | C3 | C1 | H3 | 112.9° | 120.0° |
| O6 | C3 | C1 | C2 | 135.4° | 164.7° |
| O6 | C3 | C1 | O1 | 41.6° | 15.1° |
| O6 | C3 | C4 | H4 | 172.8° | 175.0° |
| C3 | C1 | C2 | O2 | 89.0° | 179.7° |
| C3 | C1 | C2 | O1 | 176.6° | 179.8° |
| C3 | C1 | C2 | H1 | 31.8° | 59.7° |
| C3 | C1 | C2 | H2 | 150.2° | 60.2° |
| C1 | C3 | C4 | H4 | 67.1° | 65.0° |
| C1 | C3 | O6 | H10 | 19.7° | 60.1° |
| O2 | C2 | C1 | H1 | 120.8° | 120.1° |
| O2 | C2 | C1 | H2 | 120.8° | 120.1° |
| O2 | C2 | C1 | O1 | 94.3° | 0.0° |
| O2 | C2 | H1 | H2 | 117.6° | 120.0° |
| C1 | C2 | H1 | H2 | 117.6° | 119.9° |
| C2 | C1 | C3 | H3 | 22.5° | 44.7° |
| O1 | C1 | C2 | H1 | 144.9° | 120.1° |
| O1 | C1 | C2 | H2 | 26.4° | 120.0° |
| O1 | C1 | C3 | H3 | 154.5° | 135.0° |
| H3 | C3 | C4 | H4 | 47.7° | 55.0° |
| H3 | C3 | O6 | H10 | 131.7° | 180.0° |
| H4 | C4 | C5 | H5 | 130.2° | 180.0° |
| H4 | C4 | O7 | H11 | 97.9° | 180.0° |
| H5 | C5 | C6 | H6 | 143.2° | 65.0° |
| H5 | C5 | C6 | H7 | 98.5° | 175.0° |
| H5 | C5 | O8 | H12 | 68.2° | 180.0° |
