ZTS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3P | P | doub | 1.48Å | 1.52Å | |
| O2P | P | sing | 1.61Å | 1.52Å | |
| P | O1P | sing | 1.61Å | 1.51Å | |
| P | O4P | sing | 1.61Å | 1.61Å | |
| O4P | C5A | sing | 1.43Å | 1.45Å | |
| C5A | C5 | sing | 1.51Å | 1.50Å | |
| C6 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | N1 | sing | 1.32Å | 1.35Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.33Å | Aromatic |
| C4 | C4A | sing | 1.51Å | 1.47Å | |
| C4 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C4A | N11 | sing | 1.47Å | 1.30Å | |
| O1 | C1 | doub | 1.21Å | 1.24Å | |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C2A | sing | 1.51Å | 1.50Å | |
| C3 | O3 | sing | 1.36Å | 1.35Å | |
| N11 | C1 | sing | 1.35Å | 1.35Å | |
| C1 | C21 | sing | 1.49Å | 1.54Å | |
| C21 | O31 | doub | 1.21Å | 1.23Å | |
| C21 | O2 | sing | 1.35Å | 1.24Å | |
| C2A | H1 | sing | 1.09Å | 1.10Å | |
| C2A | H2 | sing | 1.09Å | 1.10Å | |
| C2A | H3 | sing | 1.09Å | 1.10Å | |
| C4A | H4 | sing | 1.09Å | 1.10Å | |
| C4A | H5 | sing | 1.09Å | 1.10Å | |
| C5A | H6 | sing | 1.09Å | 1.10Å | |
| C5A | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| N11 | H9 | sing | 0.97Å | 1.00Å | |
| O1P | H10 | sing | 0.97Å | 0.95Å | |
| O2 | H11 | sing | 0.97Å | 0.95Å | |
| O2P | H12 | sing | 0.97Å | 0.95Å | |
| O3 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3P | P | O2P | 113.0° | 109.4° |
| O3P | P | O1P | 110.9° | 109.5° |
| O3P | P | O4P | 107.3° | 109.5° |
| O2P | P | O1P | 116.0° | 109.5° |
| O2P | P | O4P | 102.3° | 109.5° |
| P | O2P | H12 | 109.5° | 114.0° |
| O1P | P | O4P | 106.3° | 109.5° |
| P | O1P | H10 | 109.5° | 114.0° |
| P | O4P | C5A | 118.9° | 123.0° |
| O4P | C5A | C5 | 111.4° | 109.4° |
| O4P | C5A | H6 | 109.0° | 109.4° |
| O4P | C5A | H7 | 109.0° | 109.5° |
| C5A | C5 | C6 | 118.8° | 120.4° |
| C5A | C5 | C4 | 122.5° | 120.4° |
| C5 | C5A | H6 | 109.0° | 109.5° |
| C5 | C5A | H7 | 109.0° | 109.5° |
| C5 | C6 | N1 | 122.3° | 120.9° |
| C6 | C5 | C4 | 118.7° | 119.2° |
| C5 | C6 | H8 | 118.8° | 119.6° |
| C6 | N1 | C2 | 121.1° | 121.8° |
| N1 | C6 | H8 | 118.9° | 119.5° |
| C5 | C4 | C4A | 121.0° | 120.8° |
| C5 | C4 | C3 | 118.5° | 118.4° |
| N1 | C2 | C3 | 120.3° | 120.6° |
| N1 | C2 | C2A | 118.3° | 119.7° |
| C4A | C4 | C3 | 120.4° | 120.8° |
| C4 | C4A | N11 | 118.8° | 109.5° |
| C4 | C4A | H4 | 107.1° | 109.4° |
| C4 | C4A | H5 | 107.1° | 109.5° |
| C4 | C3 | C2 | 119.1° | 119.1° |
| C4 | C3 | O3 | 122.4° | 120.5° |
| C4A | N11 | C1 | 127.2° | 120.0° |
| N11 | C4A | H4 | 107.1° | 109.4° |
| N11 | C4A | H5 | 107.1° | 109.5° |
| C4A | N11 | H9 | 116.4° | 120.0° |
| O1 | C1 | N11 | 123.1° | 120.0° |
| O1 | C1 | C21 | 121.8° | 120.0° |
| C3 | C2 | C2A | 121.4° | 119.7° |
| C2 | C3 | O3 | 118.5° | 120.4° |
| C2 | C2A | H1 | 109.5° | 109.4° |
| C2 | C2A | H2 | 109.5° | 109.4° |
| C2 | C2A | H3 | 109.4° | 109.5° |
| C3 | O3 | H13 | 109.5° | 114.0° |
| N11 | C1 | C21 | 115.1° | 120.0° |
| C1 | N11 | H9 | 116.4° | 120.0° |
| C1 | C21 | O31 | 117.8° | 120.0° |
| C1 | C21 | O2 | 115.3° | 120.0° |
| O31 | C21 | O2 | 126.8° | 120.1° |
| C21 | O2 | H11 | 109.5° | 117.0° |
| H1 | C2A | H2 | 109.5° | 109.5° |
| H1 | C2A | H3 | 109.5° | 109.5° |
| H2 | C2A | H3 | 109.5° | 109.5° |
| H4 | C4A | H5 | 109.5° | 109.5° |
| H6 | C5A | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3P | P | O2P | O1P | 129.7° | 120.0° |
| O3P | P | O2P | O4P | 115.0° | 120.0° |
| O3P | P | O1P | O4P | 116.3° | 120.0° |
| O3P | P | O4P | C5A | 48.2° | 55.0° |
| O3P | P | O1P | H10 | 0.0° | 180.0° |
| O3P | P | O2P | H12 | 0.0° | 60.0° |
| O2P | P | O1P | O4P | 113.0° | 120.0° |
| O2P | P | O4P | C5A | 167.3° | 175.0° |
| O2P | P | O1P | H10 | 130.7° | 60.0° |
| O1P | P | O4P | C5A | 70.6° | 65.0° |
| O1P | P | O2P | H12 | 129.7° | 59.9° |
| P | O4P | C5A | C5 | 159.5° | 180.0° |
| P | O4P | C5A | H6 | 39.2° | 60.0° |
| P | O4P | C5A | H7 | 80.2° | 60.0° |
| O4P | P | O1P | H10 | 116.3° | 60.0° |
| O4P | P | O2P | H12 | 115.1° | 180.0° |
| O4P | C5A | C5 | H6 | 120.3° | 120.0° |
| O4P | C5A | C5 | H7 | 120.3° | 120.0° |
| O4P | C5A | C5 | C6 | 101.2° | 0.0° |
| O4P | C5A | C5 | C4 | 81.6° | 180.0° |
| O4P | C5A | H6 | H7 | 119.1° | 120.0° |
| C5A | C5 | C6 | C4 | 177.3° | 180.0° |
| C5A | C5 | C6 | N1 | 177.8° | 179.7° |
| C5A | C5 | C4 | C4A | 0.7° | 0.0° |
| C5A | C5 | C4 | C3 | 176.2° | 180.0° |
| C5 | C5A | H6 | H7 | 119.1° | 120.0° |
| C5A | C5 | C6 | H8 | 2.3° | 0.1° |
| C5 | C6 | N1 | H8 | 180.0° | 179.8° |
| C5 | C6 | N1 | C2 | 0.6° | 0.5° |
| C6 | C5 | C4 | C4A | 177.9° | 180.0° |
| C6 | C5 | C4 | C3 | 1.0° | 0.0° |
| C6 | C5 | C5A | H6 | 138.5° | 120.0° |
| C6 | C5 | C5A | H7 | 19.1° | 119.9° |
| N1 | C6 | C5 | C4 | 0.4° | 0.3° |
| C6 | N1 | C2 | C3 | 0.6° | 0.5° |
| C6 | N1 | C2 | C2A | 179.4° | 179.7° |
| C5 | C4 | C4A | C3 | 176.8° | 180.0° |
| C5 | C4 | C4A | N11 | 164.8° | 89.9° |
| C5 | C4 | C3 | C2 | 2.2° | 0.0° |
| C5 | C4 | C3 | O3 | 178.3° | 180.0° |
| C5 | C4 | C4A | H4 | 73.9° | 30.0° |
| C5 | C4 | C4A | H5 | 43.5° | 150.0° |
| C4 | C5 | C5A | H6 | 38.7° | 60.0° |
| C4 | C5 | C5A | H7 | 158.1° | 60.0° |
| C4 | C5 | C6 | H8 | 179.6° | 179.9° |
| N1 | C2 | C3 | C4 | 2.1° | 0.2° |
| N1 | C2 | C3 | C2A | 178.7° | 179.7° |
| N1 | C2 | C3 | O3 | 178.4° | 179.7° |
| N1 | C2 | C2A | H1 | 0.0° | 90.3° |
| N1 | C2 | C2A | H2 | 120.0° | 29.7° |
| N1 | C2 | C2A | H3 | 120.0° | 149.7° |
| C2 | N1 | C6 | H8 | 179.4° | 179.7° |
| C4 | C4A | N11 | H4 | 121.3° | 119.9° |
| C4 | C4A | N11 | H5 | 121.3° | 120.0° |
| C4A | C4 | C3 | C2 | 179.1° | 179.9° |
| C4A | C4 | C3 | O3 | 1.4° | 0.0° |
| C4 | C4A | N11 | C1 | 159.8° | 180.0° |
| C4 | C4A | H4 | H5 | 115.8° | 120.0° |
| C4 | C4A | N11 | H9 | 20.2° | 0.0° |
| C3 | C4 | C4A | N11 | 12.0° | 90.0° |
| C4 | C3 | C2 | O3 | 179.5° | 180.0° |
| C4 | C3 | C2 | C2A | 179.2° | 180.0° |
| C3 | C4 | C4A | H4 | 109.3° | 150.1° |
| C3 | C4 | C4A | H5 | 133.3° | 30.0° |
| C4 | C3 | O3 | H13 | 180.0° | 90.0° |
| C4A | N11 | C1 | O1 | 14.2° | 0.2° |
| C4A | N11 | C1 | H9 | 180.0° | 180.0° |
| C4A | N11 | C1 | C21 | 165.1° | 180.0° |
| N11 | C4A | H4 | H5 | 115.7° | 120.0° |
| O1 | C1 | N11 | C21 | 179.3° | 179.8° |
| O1 | C1 | C21 | O31 | 4.8° | 179.7° |
| O1 | C1 | C21 | O2 | 177.2° | 0.2° |
| O1 | C1 | N11 | H9 | 165.9° | 179.8° |
| C3 | C2 | C2A | H1 | 178.7° | 90.0° |
| C3 | C2 | C2A | H2 | 61.3° | 150.0° |
| C3 | C2 | C2A | H3 | 58.7° | 30.0° |
| C2 | C3 | O3 | H13 | 0.5° | 90.0° |
| C2A | C2 | C3 | O3 | 0.3° | 0.0° |
| C2 | C2A | H1 | H2 | 120.0° | 119.9° |
| C2 | C2A | H1 | H3 | 120.0° | 120.0° |
| C2 | C2A | H2 | H3 | 120.0° | 120.0° |
| N11 | C1 | C21 | O31 | 175.9° | 0.1° |
| N11 | C1 | C21 | O2 | 2.1° | 180.0° |
| C1 | N11 | C4A | H4 | 78.8° | 60.1° |
| C1 | N11 | C4A | H5 | 38.5° | 60.0° |
| C1 | C21 | O31 | O2 | 177.8° | 179.9° |
| C21 | C1 | N11 | H9 | 14.9° | 0.0° |
| C1 | C21 | O2 | H11 | 177.8° | 180.0° |
| O31 | C21 | O2 | H11 | 0.0° | 0.1° |
| H1 | C2A | H2 | H3 | 120.0° | 120.1° |
| H4 | C4A | N11 | H9 | 101.2° | 119.9° |
| H5 | C4A | N11 | H9 | 141.5° | 120.0° |
