ISY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P1 | O2 | sing | 1.61Å | 1.60Å | |
| P1 | O4 | sing | 1.61Å | 1.59Å | |
| P1 | O5 | doub | 1.48Å | 1.48Å | |
| P1 | O6 | sing | 1.61Å | 1.62Å | |
| O2 | P3 | sing | 1.61Å | 1.59Å | |
| P3 | O7 | doub | 1.48Å | 1.47Å | |
| P3 | O8 | sing | 1.61Å | 1.48Å | |
| P3 | S9 | sing | 2.12Å | 1.69Å | |
| S9 | C10 | sing | 1.81Å | 1.85Å | |
| C10 | C11 | sing | 1.53Å | 1.40Å | |
| C11 | C12 | sing | 1.51Å | 1.40Å | |
| C12 | C13 | sing | 1.51Å | 1.54Å | |
| C12 | C14 | doub | 1.31Å | 1.51Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H14A | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | P1 | O4 | 98.5° | 109.5° |
| O2 | P1 | O5 | 113.1° | 109.5° |
| O2 | P1 | O6 | 110.6° | 109.5° |
| P1 | O2 | P3 | 124.6° | 134.0° |
| O4 | P1 | O5 | 112.2° | 109.5° |
| O4 | P1 | O6 | 103.4° | 109.4° |
| P1 | O4 | HO4 | 109.5° | 114.0° |
| O5 | P1 | O6 | 117.1° | 109.5° |
| P1 | O6 | HO6 | 109.5° | 114.0° |
| O2 | P3 | O7 | 112.8° | 109.5° |
| O2 | P3 | O8 | 107.1° | 109.5° |
| O2 | P3 | S9 | 99.2° | 109.5° |
| O7 | P3 | O8 | 120.2° | 109.5° |
| O7 | P3 | S9 | 107.8° | 109.5° |
| O8 | P3 | S9 | 107.5° | 109.4° |
| P3 | O8 | HO8 | 109.5° | 114.0° |
| P3 | S9 | C10 | 103.5° | 103.0° |
| S9 | C10 | C11 | 109.4° | 109.5° |
| S9 | C10 | H10 | 109.5° | 109.5° |
| S9 | C10 | H10A | 109.5° | 109.5° |
| C10 | C11 | C12 | 129.7° | 109.5° |
| C11 | C10 | H10 | 109.5° | 109.5° |
| C11 | C10 | H10A | 109.5° | 109.5° |
| C10 | C11 | H11 | 103.2° | 109.5° |
| C10 | C11 | H11A | 103.2° | 109.5° |
| C11 | C12 | C13 | 124.1° | 120.0° |
| C11 | C12 | C14 | 118.1° | 120.0° |
| C12 | C11 | H11 | 103.2° | 109.5° |
| C12 | C11 | H11A | 103.2° | 109.5° |
| C13 | C12 | C14 | 117.8° | 120.0° |
| C12 | C13 | H13 | 109.5° | 109.5° |
| C12 | C13 | H13A | 109.5° | 109.4° |
| C12 | C13 | H13B | 109.5° | 109.5° |
| C12 | C14 | H14 | 120.0° | 120.0° |
| C12 | C14 | H14A | 120.0° | 120.0° |
| H10 | C10 | H10A | 109.5° | 109.5° |
| H11 | C11 | H11A | 115.0° | 109.5° |
| H13 | C13 | H13A | 109.4° | 109.5° |
| H13 | C13 | H13B | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.4° | 109.4° |
| H14 | C14 | H14A | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | P1 | O4 | O5 | 119.3° | 120.0° |
| O2 | P1 | O4 | O6 | 113.7° | 120.0° |
| O2 | P1 | O5 | O6 | 130.3° | 120.0° |
| P1 | O2 | P3 | O7 | 16.9° | 59.9° |
| P1 | O2 | P3 | O8 | 151.3° | 60.1° |
| P1 | O2 | P3 | S9 | 97.0° | 180.0° |
| O2 | P1 | O4 | HO4 | 119.2° | 179.9° |
| O2 | P1 | O6 | HO6 | 131.4° | 59.9° |
| O4 | P1 | O5 | O6 | 119.4° | 120.0° |
| O4 | P1 | O2 | P3 | 156.8° | 160.0° |
| O4 | P1 | O6 | HO6 | 123.9° | 60.1° |
| O5 | P1 | O2 | P3 | 84.6° | 39.9° |
| O5 | P1 | O4 | HO4 | 0.0° | 60.0° |
| O5 | P1 | O6 | HO6 | 0.0° | 179.9° |
| O6 | P1 | O2 | P3 | 48.9° | 80.1° |
| O6 | P1 | O4 | HO4 | 127.1° | 60.0° |
| O2 | P3 | O7 | O8 | 127.9° | 120.0° |
| O2 | P3 | O7 | S9 | 108.5° | 120.1° |
| O2 | P3 | O8 | S9 | 105.9° | 120.0° |
| O2 | P3 | S9 | C10 | 100.3° | 180.0° |
| O2 | P3 | O8 | HO8 | 130.4° | 60.0° |
| O7 | P3 | O8 | S9 | 123.7° | 120.0° |
| O7 | P3 | S9 | C10 | 142.1° | 60.0° |
| O7 | P3 | O8 | HO8 | 0.0° | 179.9° |
| O8 | P3 | S9 | C10 | 11.1° | 60.0° |
| P3 | S9 | C10 | C11 | 128.5° | 75.0° |
| S9 | P3 | O8 | HO8 | 123.7° | 60.1° |
| P3 | S9 | C10 | H10 | 111.6° | 165.0° |
| P3 | S9 | C10 | H10A | 8.5° | 45.0° |
| S9 | C10 | C11 | H10 | 120.0° | 120.0° |
| S9 | C10 | C11 | H10A | 120.0° | 120.0° |
| S9 | C10 | C11 | C12 | 130.1° | 180.0° |
| S9 | C10 | H10 | H10A | 120.0° | 120.0° |
| S9 | C10 | C11 | H11 | 110.0° | 60.0° |
| S9 | C10 | C11 | H11A | 10.1° | 60.1° |
| C10 | C11 | C12 | H11 | 120.0° | 120.0° |
| C10 | C11 | C12 | H11A | 120.0° | 120.0° |
| C10 | C11 | C12 | C13 | 3.1° | 85.0° |
| C10 | C11 | C12 | C14 | 178.5° | 95.0° |
| C11 | C10 | H10 | H10A | 120.0° | 120.0° |
| C10 | C11 | H11 | H11A | 111.6° | 120.0° |
| C11 | C12 | C13 | C14 | 178.4° | 180.0° |
| C12 | C11 | C10 | H10 | 10.1° | 60.0° |
| C12 | C11 | C10 | H10A | 110.0° | 60.0° |
| C12 | C11 | H11 | H11A | 111.6° | 120.0° |
| C11 | C12 | C13 | H13 | 180.0° | 90.0° |
| C11 | C12 | C13 | H13A | 60.0° | 150.0° |
| C11 | C12 | C13 | H13B | 60.0° | 30.1° |
| C11 | C12 | C14 | H14 | 178.6° | 180.0° |
| C11 | C12 | C14 | H14A | 1.4° | 0.0° |
| C13 | C12 | C11 | H11 | 116.9° | 155.0° |
| C13 | C12 | C11 | H11A | 123.1° | 35.0° |
| C12 | C13 | H13 | H13A | 120.0° | 120.0° |
| C12 | C13 | H13 | H13B | 120.0° | 120.0° |
| C12 | C13 | H13A | H13B | 120.0° | 120.0° |
| C13 | C12 | C14 | H14 | 0.0° | 0.0° |
| C13 | C12 | C14 | H14A | 180.0° | 180.0° |
| C14 | C12 | C11 | H11 | 61.6° | 25.0° |
| C14 | C12 | C11 | H11A | 58.5° | 145.0° |
| C14 | C12 | C13 | H13 | 1.6° | 90.0° |
| C14 | C12 | C13 | H13A | 121.5° | 30.0° |
| C14 | C12 | C13 | H13B | 118.5° | 150.0° |
| C12 | C14 | H14 | H14A | 180.0° | 180.0° |
| H10 | C10 | C11 | H11 | 130.1° | 180.0° |
| H10 | C10 | C11 | H11A | 109.9° | 60.0° |
| H10A | C10 | C11 | H11 | 10.0° | 60.0° |
| H10A | C10 | C11 | H11A | 130.0° | 179.9° |
| H13 | C13 | H13A | H13B | 120.0° | 120.0° |
