DST
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | P1 | sing | 1.61Å | 1.50Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| P1 | O6 | sing | 1.61Å | 1.51Å | |
| P1 | O5 | doub | 1.48Å | 1.52Å | |
| P1 | O2 | sing | 1.61Å | 1.60Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| O2 | P3 | sing | 1.61Å | 1.61Å | |
| P3 | O8 | sing | 1.61Å | 1.50Å | |
| P3 | O7 | doub | 1.48Å | 1.50Å | |
| P3 | S9 | sing | 2.12Å | 1.90Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| S9 | C10 | sing | 1.81Å | 1.69Å | |
| C10 | C11 | sing | 1.51Å | 1.42Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | doub | 1.31Å | 1.27Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.51Å | 1.48Å | |
| C12 | C14 | sing | 1.51Å | 1.50Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| P1 | O4 | HO4 | 109.5° | 114.0° |
| O4 | P1 | O6 | 115.5° | 109.5° |
| O4 | P1 | O5 | 112.4° | 109.5° |
| O4 | P1 | O2 | 105.4° | 109.5° |
| O6 | P1 | O5 | 115.2° | 109.4° |
| O6 | P1 | O2 | 98.5° | 109.5° |
| P1 | O6 | HO6 | 109.5° | 114.0° |
| O5 | P1 | O2 | 108.0° | 109.5° |
| P1 | O2 | P3 | 122.3° | 134.0° |
| O2 | P3 | O8 | 107.7° | 109.5° |
| O2 | P3 | O7 | 110.8° | 109.4° |
| O2 | P3 | S9 | 101.5° | 109.5° |
| O8 | P3 | O7 | 119.5° | 109.5° |
| O8 | P3 | S9 | 105.9° | 109.5° |
| P3 | O8 | HO8 | 109.5° | 114.0° |
| O7 | P3 | S9 | 109.8° | 109.5° |
| P3 | S9 | C10 | 126.1° | 103.0° |
| S9 | C10 | C11 | 133.6° | 109.5° |
| S9 | C10 | H101 | 103.2° | 109.5° |
| S9 | C10 | H102 | 103.2° | 109.4° |
| C11 | C10 | H101 | 103.2° | 109.5° |
| C11 | C10 | H102 | 103.1° | 109.4° |
| C10 | C11 | C12 | 137.2° | 120.0° |
| C10 | C11 | H111 | 111.4° | 120.0° |
| H101 | C10 | H102 | 109.4° | 109.5° |
| C12 | C11 | H111 | 111.4° | 120.0° |
| C11 | C12 | C13 | 118.1° | 120.0° |
| C11 | C12 | C14 | 120.9° | 120.0° |
| C13 | C12 | C14 | 120.8° | 120.0° |
| C12 | C13 | H131 | 109.5° | 109.5° |
| C12 | C13 | H132 | 109.5° | 109.5° |
| C12 | C13 | H133 | 109.5° | 109.5° |
| C12 | C14 | H141 | 109.5° | 109.5° |
| C12 | C14 | H142 | 109.5° | 109.5° |
| C12 | C14 | H143 | 109.4° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.4° |
| H131 | C13 | H133 | 109.5° | 109.5° |
| H132 | C13 | H133 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.4° | 109.5° |
| H141 | C14 | H143 | 109.5° | 109.4° |
| H142 | C14 | H143 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | P1 | O6 | O5 | 133.8° | 120.0° |
| O4 | P1 | O6 | O2 | 111.6° | 120.0° |
| O4 | P1 | O5 | O2 | 115.8° | 120.0° |
| O4 | P1 | O6 | HO6 | 133.8° | 60.0° |
| O4 | P1 | O2 | P3 | 169.4° | 75.0° |
| HO4 | O4 | P1 | O6 | 135.0° | 60.0° |
| HO4 | O4 | P1 | O5 | 0.0° | 180.0° |
| HO4 | O4 | P1 | O2 | 117.4° | 60.0° |
| O6 | P1 | O5 | O2 | 109.0° | 120.0° |
| O6 | P1 | O2 | P3 | 71.1° | 165.0° |
| O5 | P1 | O6 | HO6 | 0.0° | 60.0° |
| O5 | P1 | O2 | P3 | 49.0° | 45.0° |
| O2 | P1 | O6 | HO6 | 114.6° | 180.0° |
| P1 | O2 | P3 | O8 | 52.8° | 60.0° |
| P1 | O2 | P3 | O7 | 79.6° | 60.0° |
| P1 | O2 | P3 | S9 | 163.8° | 180.0° |
| O2 | P3 | O8 | O7 | 127.5° | 120.0° |
| O2 | P3 | O8 | S9 | 108.0° | 120.0° |
| O2 | P3 | O7 | S9 | 111.4° | 120.0° |
| O2 | P3 | O8 | HO8 | 127.5° | 60.0° |
| O2 | P3 | S9 | C10 | 25.5° | 180.0° |
| O8 | P3 | O7 | S9 | 122.6° | 120.0° |
| O8 | P3 | S9 | C10 | 137.9° | 60.0° |
| O7 | P3 | O8 | HO8 | 0.0° | 180.0° |
| O7 | P3 | S9 | C10 | 91.9° | 60.0° |
| S9 | P3 | O8 | HO8 | 124.4° | 60.0° |
| P3 | S9 | C10 | C11 | 115.2° | 75.0° |
| P3 | S9 | C10 | H101 | 7.8° | 165.0° |
| P3 | S9 | C10 | H102 | 121.8° | 45.0° |
| S9 | C10 | C11 | H101 | 123.0° | 120.0° |
| S9 | C10 | C11 | H102 | 123.0° | 120.0° |
| S9 | C10 | H101 | H102 | 109.3° | 120.0° |
| S9 | C10 | C11 | C12 | 93.3° | 116.8° |
| S9 | C10 | C11 | H111 | 86.7° | 63.2° |
| C11 | C10 | H101 | H102 | 109.3° | 120.0° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 175.9° | 7.7° |
| C10 | C11 | C12 | C14 | 0.4° | 172.3° |
| H101 | C10 | C11 | C12 | 29.8° | 3.2° |
| H101 | C10 | C11 | H111 | 150.2° | 176.8° |
| H102 | C10 | C11 | C12 | 143.7° | 123.3° |
| H102 | C10 | C11 | H111 | 36.3° | 56.7° |
| C11 | C12 | C13 | C14 | 175.5° | 180.0° |
| C11 | C12 | C13 | H131 | 180.0° | 5.8° |
| C11 | C12 | C13 | H132 | 60.0° | 125.7° |
| C11 | C12 | C13 | H133 | 60.0° | 114.3° |
| C11 | C12 | C14 | H141 | 180.0° | 90.0° |
| C11 | C12 | C14 | H142 | 60.0° | 150.0° |
| C11 | C12 | C14 | H143 | 60.0° | 29.9° |
| H111 | C11 | C12 | C13 | 4.1° | 172.3° |
| H111 | C11 | C12 | C14 | 179.6° | 7.7° |
| C12 | C13 | H131 | H132 | 120.0° | 119.9° |
| C12 | C13 | H131 | H133 | 120.0° | 120.0° |
| C12 | C13 | H132 | H133 | 120.0° | 120.0° |
| C13 | C12 | C14 | H141 | 4.6° | 90.0° |
| C13 | C12 | C14 | H142 | 115.4° | 30.0° |
| C13 | C12 | C14 | H143 | 124.6° | 150.1° |
| C14 | C12 | C13 | H131 | 4.5° | 174.2° |
| C14 | C12 | C13 | H132 | 124.5° | 54.3° |
| C14 | C12 | C13 | H133 | 115.5° | 65.7° |
| C12 | C14 | H141 | H142 | 120.0° | 120.0° |
| C12 | C14 | H141 | H143 | 120.0° | 120.0° |
| C12 | C14 | H142 | H143 | 120.0° | 120.0° |
| H131 | C13 | H132 | H133 | 120.0° | 120.0° |
| H141 | C14 | H142 | H143 | 120.0° | 119.9° |
