RD3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.48Å | |
| C1 | P8 | sing | 1.82Å | 1.82Å | |
| C1 | P9 | sing | 1.82Å | 1.81Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | O10 | sing | 1.36Å | 1.37Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| P8 | O16 | doub | 1.48Å | 1.53Å | |
| P8 | O17 | sing | 1.61Å | 1.52Å | |
| P8 | O18 | sing | 1.61Å | 1.53Å | |
| P9 | O19 | doub | 1.48Å | 1.53Å | |
| P9 | O20 | sing | 1.61Å | 1.53Å | |
| P9 | O21 | sing | 1.61Å | 1.53Å | |
| O10 | P11 | sing | 1.61Å | 1.62Å | |
| P11 | O12 | doub | 1.48Å | 1.53Å | |
| P11 | O14 | sing | 1.61Å | 1.53Å | |
| P11 | O15 | sing | 1.61Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| O14 | H2 | sing | 0.97Å | 0.95Å | |
| O15 | H5 | sing | 0.97Å | 0.95Å | |
| O17 | H9 | sing | 0.97Å | 0.95Å | |
| O18 | H10 | sing | 0.97Å | 0.95Å | |
| O20 | H12 | sing | 0.97Å | 0.95Å | |
| O21 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | P8 | 113.7° | 109.5° |
| C2 | C1 | P9 | 109.3° | 109.5° |
| C1 | C2 | C3 | 118.0° | 120.0° |
| C1 | C2 | C7 | 122.4° | 120.0° |
| C2 | C1 | H1 | 109.9° | 109.5° |
| P8 | C1 | P9 | 111.4° | 109.4° |
| C1 | P8 | O16 | 112.2° | 109.5° |
| C1 | P8 | O17 | 109.0° | 109.5° |
| C1 | P8 | O18 | 109.3° | 109.4° |
| P8 | C1 | H1 | 106.0° | 109.5° |
| C1 | P9 | O19 | 108.3° | 109.5° |
| C1 | P9 | O20 | 108.7° | 109.5° |
| C1 | P9 | O21 | 111.5° | 109.5° |
| P9 | C1 | H1 | 106.2° | 109.4° |
| C3 | C2 | C7 | 119.5° | 120.1° |
| C2 | C3 | C4 | 120.7° | 120.1° |
| C2 | C3 | H3 | 119.7° | 119.9° |
| C2 | C7 | C6 | 119.7° | 120.1° |
| C2 | C7 | H7 | 120.2° | 120.0° |
| C3 | C4 | C5 | 119.9° | 119.9° |
| C4 | C3 | H3 | 119.6° | 120.0° |
| C3 | C4 | H4 | 120.0° | 120.0° |
| C4 | C5 | C6 | 119.3° | 119.9° |
| C4 | C5 | O10 | 120.7° | 120.0° |
| C5 | C4 | H4 | 120.1° | 120.0° |
| C6 | C5 | O10 | 119.9° | 120.1° |
| C5 | C6 | C7 | 120.8° | 119.9° |
| C5 | C6 | H6 | 119.6° | 120.0° |
| C5 | O10 | P11 | 122.5° | 114.0° |
| C7 | C6 | H6 | 119.6° | 120.0° |
| C6 | C7 | H7 | 120.1° | 120.0° |
| O16 | P8 | O17 | 107.5° | 109.5° |
| O16 | P8 | O18 | 109.6° | 109.4° |
| O17 | P8 | O18 | 109.2° | 109.5° |
| P8 | O17 | H9 | 109.5° | 114.0° |
| P8 | O18 | H10 | 109.5° | 114.0° |
| O19 | P9 | O20 | 108.5° | 109.5° |
| O19 | P9 | O21 | 109.9° | 109.5° |
| O20 | P9 | O21 | 109.8° | 109.5° |
| P9 | O20 | H12 | 109.5° | 114.0° |
| P9 | O21 | H13 | 109.5° | 114.0° |
| O10 | P11 | O12 | 108.7° | 109.5° |
| O10 | P11 | O14 | 109.4° | 109.5° |
| O10 | P11 | O15 | 110.3° | 109.5° |
| O12 | P11 | O14 | 109.4° | 109.5° |
| O12 | P11 | O15 | 108.7° | 109.5° |
| O14 | P11 | O15 | 110.3° | 109.5° |
| P11 | O14 | H2 | 109.5° | 114.0° |
| P11 | O15 | H5 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | P8 | P9 | 124.1° | 120.0° |
| C2 | C1 | P8 | H1 | 120.8° | 120.1° |
| C2 | C1 | P9 | H1 | 118.5° | 120.0° |
| C1 | C2 | C3 | C7 | 179.0° | 179.7° |
| C1 | C2 | C3 | C4 | 179.6° | 180.0° |
| C1 | C2 | C7 | C6 | 179.6° | 179.7° |
| C2 | C1 | P8 | O16 | 70.3° | 59.9° |
| C2 | C1 | P8 | O17 | 170.7° | 180.0° |
| C2 | C1 | P8 | O18 | 51.4° | 60.0° |
| C2 | C1 | P9 | O19 | 164.1° | 60.0° |
| C2 | C1 | P9 | O20 | 46.4° | 180.0° |
| C2 | C1 | P9 | O21 | 74.8° | 60.0° |
| C1 | C2 | C3 | H3 | 0.4° | 0.0° |
| C1 | C2 | C7 | H7 | 0.3° | 0.0° |
| P8 | C1 | P9 | H1 | 115.0° | 120.0° |
| P8 | C1 | C2 | C3 | 133.7° | 120.0° |
| P8 | C1 | C2 | C7 | 47.3° | 60.2° |
| C1 | P8 | O16 | O17 | 119.8° | 120.1° |
| C1 | P8 | O16 | O18 | 121.6° | 119.9° |
| C1 | P8 | O17 | O18 | 119.3° | 120.0° |
| P8 | C1 | P9 | O19 | 69.3° | 180.0° |
| P8 | C1 | P9 | O20 | 172.9° | 60.0° |
| P8 | C1 | P9 | O21 | 51.8° | 60.0° |
| C1 | P8 | O17 | H9 | 121.9° | 179.9° |
| C1 | P8 | O18 | H10 | 123.3° | 60.0° |
| P9 | C1 | C2 | C3 | 101.0° | 120.0° |
| P9 | C1 | C2 | C7 | 77.9° | 59.7° |
| P9 | C1 | P8 | O16 | 53.8° | 60.1° |
| P9 | C1 | P8 | O17 | 65.1° | 60.0° |
| P9 | C1 | P8 | O18 | 175.6° | 180.0° |
| C1 | P9 | O19 | O20 | 117.8° | 120.0° |
| C1 | P9 | O19 | O21 | 122.1° | 120.0° |
| C1 | P9 | O20 | O21 | 122.2° | 120.0° |
| C1 | P9 | O20 | H12 | 117.6° | 60.0° |
| C1 | P9 | O21 | H13 | 120.1° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C3 | C2 | C7 | C6 | 0.7° | 0.5° |
| C3 | C2 | C1 | H1 | 15.1° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C3 | C2 | C7 | H7 | 179.3° | 179.7° |
| C7 | C2 | C3 | C4 | 0.7° | 0.3° |
| C2 | C7 | C6 | C5 | 0.2° | 0.6° |
| C2 | C7 | C6 | H7 | 180.0° | 179.8° |
| C7 | C2 | C1 | H1 | 166.0° | 179.7° |
| C7 | C2 | C3 | H3 | 179.4° | 179.7° |
| C2 | C7 | C6 | H6 | 179.8° | 179.7° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.5° | 0.0° |
| C3 | C4 | C5 | O10 | 179.8° | 180.0° |
| C4 | C5 | C6 | O10 | 179.2° | 180.0° |
| C4 | C5 | C6 | C7 | 0.5° | 0.3° |
| C4 | C5 | O10 | P11 | 41.3° | 90.0° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.5° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.7° |
| C6 | C5 | O10 | P11 | 139.5° | 90.0° |
| C6 | C5 | C4 | H4 | 179.5° | 180.0° |
| C5 | C6 | C7 | H7 | 179.8° | 179.7° |
| O10 | C5 | C6 | C7 | 179.7° | 179.8° |
| C5 | O10 | P11 | O12 | 174.6° | 55.0° |
| C5 | O10 | P11 | O14 | 55.2° | 175.0° |
| C5 | O10 | P11 | O15 | 66.3° | 65.0° |
| O10 | C5 | C4 | H4 | 0.2° | 0.0° |
| O10 | C5 | C6 | H6 | 0.3° | 0.1° |
| O16 | P8 | O17 | O18 | 118.8° | 120.0° |
| O16 | P8 | C1 | H1 | 168.9° | 180.0° |
| O16 | P8 | O17 | H9 | 0.0° | 60.0° |
| O16 | P8 | O18 | H10 | 0.0° | 180.0° |
| O17 | P8 | C1 | H1 | 49.9° | 59.9° |
| O17 | P8 | O18 | H10 | 117.5° | 60.0° |
| O18 | P8 | C1 | H1 | 69.4° | 60.1° |
| O18 | P8 | O17 | H9 | 118.8° | 60.0° |
| O19 | P9 | O20 | O21 | 120.2° | 120.0° |
| O19 | P9 | C1 | H1 | 45.7° | 60.0° |
| O19 | P9 | O20 | H12 | 0.0° | 179.9° |
| O19 | P9 | O21 | H13 | 0.0° | 60.0° |
| O20 | P9 | C1 | H1 | 72.0° | 60.0° |
| O20 | P9 | O21 | H13 | 119.3° | 60.0° |
| O21 | P9 | C1 | H1 | 166.8° | 180.0° |
| O21 | P9 | O20 | H12 | 120.2° | 59.9° |
| O10 | P11 | O12 | O14 | 119.4° | 120.0° |
| O10 | P11 | O12 | O15 | 120.1° | 120.0° |
| O10 | P11 | O14 | O15 | 121.5° | 120.0° |
| O10 | P11 | O14 | H2 | 119.0° | 180.0° |
| O10 | P11 | O15 | H5 | 119.1° | 60.0° |
| O12 | P11 | O14 | O15 | 119.5° | 120.0° |
| O12 | P11 | O14 | H2 | 0.0° | 60.0° |
| O12 | P11 | O15 | H5 | 0.0° | 180.0° |
| O14 | P11 | O15 | H5 | 120.0° | 60.0° |
| O15 | P11 | O14 | H2 | 119.5° | 60.0° |
| H3 | C3 | C4 | H4 | 0.0° | 0.0° |
| H6 | C6 | C7 | H7 | 0.2° | 0.0° |
