TPS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CM2 | C2A | sing | 1.51Å | 1.47Å | |
| CM2 | HM21 | sing | 1.09Å | 1.10Å | |
| CM2 | HM22 | sing | 1.09Å | 1.10Å | |
| CM2 | HM23 | sing | 1.09Å | 1.10Å | |
| N3 | C2 | doub | 1.29Å | 1.34Å | Aromatic |
| N3 | C4 | sing | 1.32Å | 1.37Å | Aromatic |
| N3 | C7A | sing | 1.46Å | 1.53Å | |
| C2 | S1 | sing | 1.71Å | 1.68Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| S1 | C5 | sing | 1.76Å | 1.74Å | Aromatic |
| C5 | C4 | doub | 1.34Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C4 | CM4 | sing | 1.51Å | 1.49Å | |
| CM4 | HM41 | sing | 1.09Å | 1.10Å | |
| CM4 | HM42 | sing | 1.09Å | 1.10Å | |
| CM4 | HM43 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 1.49Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C7 | O7 | sing | 1.43Å | 1.45Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| O7 | P1 | sing | 1.61Å | 1.58Å | |
| N1A | C2A | doub | 1.32Å | 1.37Å | Aromatic |
| N1A | C6A | sing | 1.33Å | 1.35Å | Aromatic |
| C2A | N3A | sing | 1.32Å | 1.29Å | Aromatic |
| N3A | C4A | doub | 1.33Å | 1.37Å | Aromatic |
| C4A | N4A | sing | 1.38Å | 1.33Å | |
| C4A | C5A | sing | 1.40Å | 1.44Å | Aromatic |
| N4A | H41N | sing | 0.97Å | 1.00Å | |
| N4A | H42N | sing | 0.97Å | 1.00Å | |
| C5A | C6A | doub | 1.38Å | 1.37Å | Aromatic |
| C5A | C7A | sing | 1.51Å | 1.51Å | |
| C6A | H6A | sing | 1.08Å | 1.08Å | |
| C7A | H7A1 | sing | 1.09Å | 1.10Å | |
| C7A | H7A2 | sing | 1.09Å | 1.10Å | |
| P1 | O1 | doub | 1.48Å | 1.48Å | |
| P1 | O2 | sing | 1.61Å | 1.50Å | |
| P1 | O3 | sing | 1.61Å | 1.49Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2A | CM2 | HM21 | 109.5° | 109.5° |
| C2A | CM2 | HM22 | 109.4° | 109.5° |
| C2A | CM2 | HM23 | 109.5° | 109.5° |
| CM2 | C2A | N1A | 115.0° | 119.1° |
| CM2 | C2A | N3A | 120.5° | 119.1° |
| HM21 | CM2 | HM22 | 109.5° | 109.4° |
| HM21 | CM2 | HM23 | 109.5° | 109.5° |
| HM22 | CM2 | HM23 | 109.5° | 109.5° |
| C2 | N3 | C4 | 110.4° | 117.1° |
| C2 | N3 | C7A | 124.0° | 121.5° |
| N3 | C2 | S1 | 115.2° | 110.2° |
| N3 | C2 | H2 | 122.4° | 124.9° |
| C4 | N3 | C7A | 125.6° | 121.4° |
| N3 | C4 | C5 | 114.9° | 114.5° |
| N3 | C4 | CM4 | 118.2° | 122.8° |
| N3 | C7A | C5A | 113.3° | 109.5° |
| N3 | C7A | H7A1 | 108.2° | 109.5° |
| N3 | C7A | H7A2 | 107.3° | 109.5° |
| S1 | C2 | H2 | 122.4° | 124.9° |
| C2 | S1 | C5 | 90.3° | 90.3° |
| S1 | C5 | C4 | 108.9° | 107.9° |
| S1 | C5 | C6 | 123.2° | 126.0° |
| C4 | C5 | C6 | 127.8° | 126.1° |
| C5 | C4 | CM4 | 125.6° | 122.7° |
| C5 | C6 | C7 | 115.3° | 109.5° |
| C5 | C6 | H61 | 107.6° | 109.5° |
| C5 | C6 | H62 | 106.2° | 109.4° |
| C4 | CM4 | HM41 | 109.5° | 109.5° |
| C4 | CM4 | HM42 | 109.5° | 109.4° |
| C4 | CM4 | HM43 | 109.5° | 109.5° |
| HM41 | CM4 | HM42 | 109.4° | 109.4° |
| HM41 | CM4 | HM43 | 109.5° | 109.5° |
| HM42 | CM4 | HM43 | 109.5° | 109.5° |
| C7 | C6 | H61 | 107.6° | 109.5° |
| C7 | C6 | H62 | 106.2° | 109.5° |
| C6 | C7 | O7 | 116.1° | 109.5° |
| C6 | C7 | H71 | 107.3° | 109.4° |
| C6 | C7 | H72 | 105.8° | 109.5° |
| H61 | C6 | H62 | 114.2° | 109.5° |
| O7 | C7 | H71 | 107.3° | 109.5° |
| O7 | C7 | H72 | 105.8° | 109.5° |
| C7 | O7 | P1 | 127.1° | 123.0° |
| H71 | C7 | H72 | 114.8° | 109.4° |
| O7 | P1 | O1 | 108.4° | 109.5° |
| O7 | P1 | O2 | 103.2° | 109.5° |
| O7 | P1 | O3 | 106.8° | 109.4° |
| C2A | N1A | C6A | 117.0° | 121.0° |
| N1A | C2A | N3A | 124.5° | 121.9° |
| N1A | C6A | C5A | 122.3° | 119.1° |
| N1A | C6A | H6A | 118.9° | 120.5° |
| C2A | N3A | C4A | 120.0° | 120.7° |
| N3A | C4A | N4A | 119.2° | 120.5° |
| N3A | C4A | C5A | 118.2° | 118.9° |
| N4A | C4A | C5A | 122.6° | 120.6° |
| C4A | N4A | H41N | 109.5° | 120.0° |
| C4A | N4A | H42N | 109.5° | 120.0° |
| C4A | C5A | C6A | 116.6° | 118.4° |
| C4A | C5A | C7A | 121.9° | 120.8° |
| H41N | N4A | H42N | 109.5° | 120.0° |
| C6A | C5A | C7A | 121.5° | 120.8° |
| C5A | C6A | H6A | 118.9° | 120.4° |
| C5A | C7A | H7A1 | 108.2° | 109.5° |
| C5A | C7A | H7A2 | 107.3° | 109.4° |
| H7A1 | C7A | H7A2 | 112.5° | 109.4° |
| O1 | P1 | O2 | 113.5° | 109.5° |
| O1 | P1 | O3 | 110.6° | 109.5° |
| O2 | P1 | O3 | 113.7° | 109.5° |
| P1 | O2 | HO2 | 109.5° | 114.0° |
| P1 | O3 | HO3 | 109.5° | 114.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2A | CM2 | HM21 | HM22 | 120.0° | 120.0° |
| C2A | CM2 | HM21 | HM23 | 120.0° | 120.0° |
| C2A | CM2 | HM22 | HM23 | 120.0° | 120.0° |
| CM2 | C2A | N1A | N3A | 180.0° | 180.0° |
| CM2 | C2A | N1A | C6A | 175.4° | 180.0° |
| CM2 | C2A | N3A | C4A | 176.0° | 179.9° |
| HM21 | CM2 | HM22 | HM23 | 120.0° | 120.0° |
| HM21 | CM2 | C2A | N1A | 57.4° | 90.0° |
| HM21 | CM2 | C2A | N3A | 122.6° | 90.0° |
| HM22 | CM2 | C2A | N1A | 177.4° | 150.1° |
| HM22 | CM2 | C2A | N3A | 2.6° | 30.0° |
| HM23 | CM2 | C2A | N1A | 62.7° | 30.0° |
| HM23 | CM2 | C2A | N3A | 117.3° | 150.0° |
| C2 | N3 | C4 | C7A | 178.0° | 179.7° |
| N3 | C2 | S1 | H2 | 180.0° | 180.0° |
| N3 | C2 | S1 | C5 | 1.6° | 0.0° |
| C2 | N3 | C4 | C5 | 6.0° | 0.0° |
| C2 | N3 | C4 | CM4 | 173.8° | 180.0° |
| C2 | N3 | C7A | C5A | 93.5° | 91.5° |
| C2 | N3 | C7A | H7A1 | 26.5° | 28.5° |
| C2 | N3 | C7A | H7A2 | 148.2° | 148.5° |
| C4 | N3 | C2 | S1 | 4.5° | 0.0° |
| C4 | N3 | C2 | H2 | 175.5° | 180.0° |
| N3 | C4 | C5 | S1 | 4.7° | 0.0° |
| N3 | C4 | C5 | CM4 | 166.7° | 180.0° |
| N3 | C4 | C5 | C6 | 175.1° | 180.0° |
| N3 | C4 | CM4 | HM41 | 14.3° | 95.6° |
| N3 | C4 | CM4 | HM42 | 105.6° | 144.5° |
| N3 | C4 | CM4 | HM43 | 134.3° | 24.5° |
| C4 | N3 | C7A | C5A | 84.3° | 88.2° |
| C4 | N3 | C7A | H7A1 | 155.7° | 151.7° |
| C4 | N3 | C7A | H7A2 | 34.0° | 31.8° |
| C7A | N3 | C2 | S1 | 177.4° | 179.7° |
| C7A | N3 | C2 | H2 | 2.6° | 0.3° |
| C7A | N3 | C4 | C5 | 176.0° | 179.7° |
| C7A | N3 | C4 | CM4 | 8.2° | 0.2° |
| N3 | C7A | C5A | C4A | 108.8° | 82.6° |
| N3 | C7A | C5A | C6A | 72.6° | 97.4° |
| N3 | C7A | C5A | H7A1 | 120.0° | 120.0° |
| N3 | C7A | C5A | H7A2 | 118.3° | 120.0° |
| N3 | C7A | H7A1 | H7A2 | 118.4° | 120.0° |
| C2 | S1 | C5 | C4 | 1.7° | 0.0° |
| C2 | S1 | C5 | C6 | 178.1° | 180.0° |
| H2 | C2 | S1 | C5 | 178.4° | 180.0° |
| S1 | C5 | C4 | C6 | 179.8° | 180.0° |
| S1 | C5 | C4 | CM4 | 171.5° | 180.0° |
| S1 | C5 | C6 | C7 | 84.3° | 90.0° |
| S1 | C5 | C6 | H61 | 155.7° | 30.0° |
| S1 | C5 | C6 | H62 | 33.0° | 150.0° |
| C5 | C4 | CM4 | HM41 | 179.3° | 84.4° |
| C5 | C4 | CM4 | HM42 | 60.7° | 35.5° |
| C5 | C4 | CM4 | HM43 | 59.3° | 155.5° |
| C4 | C5 | C6 | C7 | 95.9° | 90.0° |
| C4 | C5 | C6 | H61 | 24.1° | 150.0° |
| C4 | C5 | C6 | H62 | 146.8° | 30.0° |
| C6 | C5 | C4 | CM4 | 8.3° | 0.1° |
| C5 | C6 | C7 | H61 | 120.0° | 120.0° |
| C5 | C6 | C7 | H62 | 117.4° | 120.0° |
| C5 | C6 | H61 | H62 | 117.6° | 120.0° |
| C5 | C6 | C7 | O7 | 177.4° | 180.0° |
| C5 | C6 | C7 | H71 | 62.6° | 59.9° |
| C5 | C6 | C7 | H72 | 60.4° | 59.9° |
| C4 | CM4 | HM41 | HM42 | 120.0° | 119.9° |
| C4 | CM4 | HM41 | HM43 | 120.0° | 120.1° |
| C4 | CM4 | HM42 | HM43 | 120.0° | 120.0° |
| HM41 | CM4 | HM42 | HM43 | 120.0° | 120.0° |
| C7 | C6 | H61 | H62 | 117.6° | 120.0° |
| C6 | C7 | O7 | H71 | 120.0° | 120.0° |
| C6 | C7 | O7 | H72 | 117.0° | 120.0° |
| C6 | C7 | H71 | H72 | 117.3° | 119.9° |
| C6 | C7 | O7 | P1 | 137.0° | 180.0° |
| H61 | C6 | C7 | O7 | 57.4° | 60.0° |
| H61 | C6 | C7 | H71 | 177.4° | 180.0° |
| H61 | C6 | C7 | H72 | 59.6° | 60.1° |
| H62 | C6 | C7 | O7 | 65.2° | 60.0° |
| H62 | C6 | C7 | H71 | 54.7° | 60.0° |
| H62 | C6 | C7 | H72 | 177.8° | 179.9° |
| O7 | C7 | H71 | H72 | 117.3° | 120.0° |
| C7 | O7 | P1 | O1 | 56.8° | 55.0° |
| C7 | O7 | P1 | O2 | 177.5° | 175.0° |
| C7 | O7 | P1 | O3 | 62.5° | 65.1° |
| H71 | C7 | O7 | P1 | 17.1° | 60.0° |
| H72 | C7 | O7 | P1 | 106.0° | 59.9° |
| O7 | P1 | O1 | O2 | 114.0° | 120.0° |
| O7 | P1 | O1 | O3 | 116.8° | 120.0° |
| O7 | P1 | O2 | O3 | 115.3° | 120.0° |
| O7 | P1 | O2 | HO2 | 139.3° | 180.0° |
| O7 | P1 | O3 | HO3 | 50.3° | 60.0° |
| N1A | C2A | N3A | C4A | 4.0° | 0.1° |
| C2A | N1A | C6A | C5A | 4.4° | 0.0° |
| C2A | N1A | C6A | H6A | 175.6° | 180.0° |
| C6A | N1A | C2A | N3A | 4.6° | 0.1° |
| N1A | C6A | C5A | C4A | 12.8° | 0.0° |
| N1A | C6A | C5A | H6A | 180.0° | 180.0° |
| N1A | C6A | C5A | C7A | 168.6° | 180.0° |
| C2A | N3A | C4A | N4A | 175.5° | 180.0° |
| C2A | N3A | C4A | C5A | 5.1° | 0.1° |
| N3A | C4A | N4A | C5A | 179.4° | 180.0° |
| N3A | C4A | N4A | H41N | 62.6° | 0.0° |
| N3A | C4A | N4A | H42N | 57.4° | 179.9° |
| N3A | C4A | C5A | C6A | 13.0° | 0.0° |
| N3A | C4A | C5A | C7A | 168.4° | 180.0° |
| C4A | N4A | H41N | H42N | 120.0° | 179.9° |
| N4A | C4A | C5A | C6A | 167.6° | 180.0° |
| N4A | C4A | C5A | C7A | 11.0° | 0.0° |
| C5A | C4A | N4A | H41N | 116.8° | 179.9° |
| C5A | C4A | N4A | H42N | 123.2° | 0.0° |
| C4A | C5A | C6A | C7A | 178.6° | 180.0° |
| C4A | C5A | C6A | H6A | 167.2° | 180.0° |
| C4A | C5A | C7A | H7A1 | 131.2° | 37.4° |
| C4A | C5A | C7A | H7A2 | 9.5° | 157.4° |
| C6A | C5A | C7A | H7A1 | 47.4° | 142.6° |
| C6A | C5A | C7A | H7A2 | 169.1° | 22.6° |
| C7A | C5A | C6A | H6A | 11.4° | 0.0° |
| C5A | C7A | H7A1 | H7A2 | 118.4° | 119.9° |
| O1 | P1 | O2 | O3 | 127.6° | 120.0° |
| O1 | P1 | O2 | HO2 | 103.6° | 60.0° |
| O1 | P1 | O3 | HO3 | 67.6° | 180.0° |
| O2 | P1 | O3 | HO3 | 163.3° | 60.0° |
| O3 | P1 | O2 | HO2 | 24.0° | 60.0° |
