WYS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | N1 | doub | 1.22Å | 1.22Å | |
| N1 | O4 | doub | 1.22Å | 1.22Å | |
| N1 | C8 | sing | 1.48Å | 1.46Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | O3 | sing | 1.36Å | 1.40Å | |
| O3 | P1 | sing | 1.61Å | 1.59Å | |
| P1 | S1 | doub | 1.86Å | 1.90Å | |
| P1 | O1 | sing | 1.61Å | 1.56Å | |
| P1 | O2 | sing | 1.61Å | 1.56Å | |
| C3 | O2 | sing | 1.43Å | 1.46Å | |
| C3 | C4 | sing | 1.53Å | 1.47Å | |
| O1 | C2 | sing | 1.43Å | 1.46Å | |
| C2 | C1 | sing | 1.53Å | 1.48Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | N1 | O4 | 123.7° | 120.0° |
| O5 | N1 | C8 | 118.6° | 119.9° |
| O4 | N1 | C8 | 117.7° | 120.0° |
| N1 | C8 | C9 | 119.4° | 119.9° |
| N1 | C8 | C7 | 118.3° | 120.0° |
| C9 | C8 | C7 | 122.3° | 120.1° |
| C8 | C9 | C10 | 118.6° | 120.1° |
| C8 | C9 | H14 | 120.7° | 119.9° |
| C8 | C7 | C6 | 118.8° | 120.0° |
| C8 | C7 | H5 | 120.6° | 120.0° |
| C9 | C10 | C5 | 119.1° | 120.0° |
| C9 | C10 | H6 | 120.5° | 120.0° |
| C10 | C9 | H14 | 120.7° | 120.0° |
| C7 | C6 | C5 | 119.0° | 120.0° |
| C7 | C6 | H4 | 120.5° | 120.0° |
| C6 | C7 | H5 | 120.6° | 120.0° |
| C10 | C5 | C6 | 122.2° | 119.9° |
| C10 | C5 | O3 | 119.8° | 120.1° |
| C5 | C10 | H6 | 120.5° | 120.0° |
| C6 | C5 | O3 | 118.0° | 120.1° |
| C5 | C6 | H4 | 120.5° | 120.0° |
| C5 | O3 | P1 | 124.5° | 114.0° |
| O3 | P1 | S1 | 129.1° | 109.5° |
| O3 | P1 | O1 | 82.6° | 109.5° |
| O3 | P1 | O2 | 110.1° | 109.5° |
| S1 | P1 | O1 | 105.5° | 109.5° |
| S1 | P1 | O2 | 120.8° | 109.5° |
| O1 | P1 | O2 | 78.4° | 109.5° |
| P1 | O1 | C2 | 122.7° | 123.0° |
| P1 | O2 | C3 | 114.6° | 123.0° |
| O2 | C3 | C4 | 111.1° | 109.5° |
| O2 | C3 | H12 | 109.1° | 109.5° |
| O2 | C3 | H13 | 109.1° | 109.5° |
| C3 | C4 | H1 | 109.5° | 109.5° |
| C3 | C4 | H2 | 109.4° | 109.4° |
| C3 | C4 | H3 | 109.5° | 109.4° |
| C4 | C3 | H12 | 109.1° | 109.5° |
| C4 | C3 | H13 | 109.1° | 109.4° |
| O1 | C2 | C1 | 110.8° | 109.5° |
| O1 | C2 | H10 | 109.1° | 109.5° |
| O1 | C2 | H11 | 109.1° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.4° |
| C2 | C1 | H8 | 109.4° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C1 | C2 | H10 | 109.1° | 109.4° |
| C1 | C2 | H11 | 109.1° | 109.4° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H1 | C4 | H3 | 109.5° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H9 | 109.4° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H10 | C2 | H11 | 109.5° | 109.5° |
| H12 | C3 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | N1 | O4 | C8 | 179.8° | 179.7° |
| O5 | N1 | C8 | C9 | 1.9° | 179.7° |
| O5 | N1 | C8 | C7 | 178.6° | 0.3° |
| O4 | N1 | C8 | C9 | 178.0° | 0.0° |
| O4 | N1 | C8 | C7 | 1.6° | 180.0° |
| N1 | C8 | C9 | C7 | 179.6° | 180.0° |
| N1 | C8 | C9 | C10 | 179.9° | 179.8° |
| N1 | C8 | C7 | C6 | 180.0° | 180.0° |
| N1 | C8 | C7 | H5 | 0.0° | 0.0° |
| N1 | C8 | C9 | H14 | 0.1° | 0.0° |
| C8 | C9 | C10 | H14 | 180.0° | 179.8° |
| C9 | C8 | C7 | C6 | 0.4° | 0.0° |
| C8 | C9 | C10 | C5 | 1.0° | 0.5° |
| C9 | C8 | C7 | H5 | 179.6° | 180.0° |
| C8 | C9 | C10 | H6 | 179.1° | 179.7° |
| C7 | C8 | C9 | C10 | 0.4° | 0.2° |
| C8 | C7 | C6 | H5 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 1.1° | 0.1° |
| C8 | C7 | C6 | H4 | 178.9° | 180.0° |
| C7 | C8 | C9 | H14 | 179.6° | 180.0° |
| C9 | C10 | C5 | H6 | 180.0° | 179.9° |
| C9 | C10 | C5 | C6 | 1.7° | 0.4° |
| C9 | C10 | C5 | O3 | 179.0° | 179.7° |
| C7 | C6 | C5 | C10 | 1.8° | 0.1° |
| C7 | C6 | C5 | H4 | 180.0° | 179.9° |
| C7 | C6 | C5 | O3 | 179.1° | 180.0° |
| C10 | C5 | C6 | O3 | 177.3° | 179.9° |
| C10 | C5 | O3 | P1 | 65.3° | 90.2° |
| C10 | C5 | C6 | H4 | 178.2° | 179.8° |
| C5 | C10 | C9 | H14 | 179.0° | 179.7° |
| C6 | C5 | O3 | P1 | 117.3° | 89.9° |
| C5 | C6 | C7 | H5 | 178.9° | 179.9° |
| C6 | C5 | C10 | H6 | 178.3° | 179.7° |
| C5 | O3 | P1 | S1 | 7.0° | 45.0° |
| C5 | O3 | P1 | O1 | 96.9° | 75.0° |
| C5 | O3 | P1 | O2 | 171.7° | 165.0° |
| O3 | C5 | C6 | H4 | 0.9° | 0.1° |
| O3 | C5 | C10 | H6 | 1.0° | 0.2° |
| O3 | P1 | S1 | O1 | 93.1° | 120.0° |
| O3 | P1 | S1 | O2 | 178.6° | 120.0° |
| O3 | P1 | O1 | O2 | 112.3° | 120.0° |
| O3 | P1 | O2 | C3 | 98.3° | 165.0° |
| O3 | P1 | O1 | C2 | 166.9° | 165.0° |
| S1 | P1 | O1 | O2 | 119.1° | 120.0° |
| S1 | P1 | O2 | C3 | 82.8° | 45.0° |
| S1 | P1 | O1 | C2 | 38.3° | 45.0° |
| O1 | P1 | O2 | C3 | 176.0° | 75.0° |
| P1 | O1 | C2 | C1 | 177.1° | 180.0° |
| P1 | O1 | C2 | H10 | 62.7° | 60.0° |
| P1 | O1 | C2 | H11 | 56.9° | 60.1° |
| P1 | O2 | C3 | C4 | 170.7° | 180.0° |
| O2 | P1 | O1 | C2 | 80.8° | 75.0° |
| P1 | O2 | C3 | H12 | 69.0° | 60.0° |
| P1 | O2 | C3 | H13 | 50.4° | 60.1° |
| O2 | C3 | C4 | H12 | 120.2° | 120.1° |
| O2 | C3 | C4 | H13 | 120.2° | 120.0° |
| O2 | C3 | C4 | H1 | 180.0° | 59.9° |
| O2 | C3 | C4 | H2 | 60.0° | 180.0° |
| O2 | C3 | C4 | H3 | 60.0° | 60.0° |
| O2 | C3 | H12 | H13 | 119.2° | 120.0° |
| C3 | C4 | H1 | H2 | 120.0° | 120.0° |
| C3 | C4 | H1 | H3 | 120.0° | 120.0° |
| C3 | C4 | H2 | H3 | 120.0° | 120.0° |
| C4 | C3 | H12 | H13 | 119.3° | 120.0° |
| O1 | C2 | C1 | H10 | 120.2° | 120.1° |
| O1 | C2 | C1 | H11 | 120.2° | 120.0° |
| O1 | C2 | C1 | H7 | 180.0° | 60.0° |
| O1 | C2 | C1 | H8 | 60.0° | 60.0° |
| O1 | C2 | C1 | H9 | 60.0° | 180.0° |
| O1 | C2 | H10 | H11 | 119.4° | 120.0° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C1 | C2 | H10 | H11 | 119.4° | 119.9° |
| H1 | C4 | H2 | H3 | 120.0° | 120.1° |
| H1 | C4 | C3 | H12 | 59.8° | 180.0° |
| H1 | C4 | C3 | H13 | 59.7° | 60.0° |
| H2 | C4 | C3 | H12 | 179.7° | 60.0° |
| H2 | C4 | C3 | H13 | 60.2° | 60.0° |
| H3 | C4 | C3 | H12 | 60.3° | 60.0° |
| H3 | C4 | C3 | H13 | 179.8° | 180.0° |
| H4 | C6 | C7 | H5 | 1.1° | 0.0° |
| H6 | C10 | C9 | H14 | 0.9° | 0.1° |
| H7 | C1 | H8 | H9 | 120.0° | 120.1° |
| H7 | C1 | C2 | H10 | 59.8° | 60.0° |
| H7 | C1 | C2 | H11 | 59.8° | 180.0° |
| H8 | C1 | C2 | H10 | 179.8° | 180.0° |
| H8 | C1 | C2 | H11 | 60.2° | 60.0° |
| H9 | C1 | C2 | H10 | 60.2° | 60.0° |
| H9 | C1 | C2 | H11 | 179.8° | 60.0° |
