TZP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C2 | doub | 1.31Å | 1.34Å | Aromatic |
| N3 | C4 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | S1 | sing | 1.74Å | 1.67Å | Aromatic |
| C2 | H21 | sing | 1.08Å | 1.10Å | |
| S1 | C5 | sing | 1.79Å | 1.74Å | Aromatic |
| C5 | C4 | doub | 1.36Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C4 | CM4 | sing | 1.51Å | 1.51Å | |
| CM4 | HM41 | sing | 1.09Å | 1.11Å | |
| CM4 | HM42 | sing | 1.09Å | 1.12Å | |
| CM4 | HM43 | sing | 1.09Å | 1.12Å | |
| C6 | C7 | sing | 1.53Å | 1.48Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C7 | O7 | sing | 1.43Å | 1.44Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| O7 | P1 | sing | 1.61Å | 1.59Å | |
| P1 | O1 | sing | 1.61Å | 1.49Å | |
| P1 | O2 | doub | 1.48Å | 1.47Å | |
| P1 | O3 | sing | 1.61Å | 1.60Å | |
| O1 | HO11 | sing | 0.97Å | 0.95Å | |
| O3 | HO31 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N3 | C4 | 114.5° | 121.4° |
| N3 | C2 | S1 | 113.0° | 102.2° |
| N3 | C2 | H21 | 114.1° | 128.9° |
| N3 | C4 | C5 | 112.0° | 118.4° |
| N3 | C4 | CM4 | 121.3° | 120.8° |
| S1 | C2 | H21 | 132.9° | 128.9° |
| C2 | S1 | C5 | 89.2° | 97.4° |
| S1 | C5 | C4 | 111.3° | 100.6° |
| S1 | C5 | C6 | 122.9° | 129.6° |
| C4 | C5 | C6 | 125.8° | 129.8° |
| C5 | C4 | CM4 | 126.7° | 120.8° |
| C5 | C6 | C7 | 118.4° | 109.4° |
| C5 | C6 | H61 | 109.0° | 109.5° |
| C5 | C6 | H62 | 109.0° | 109.4° |
| C4 | CM4 | HM41 | 121.3° | 109.4° |
| C4 | CM4 | HM42 | 108.0° | 109.4° |
| C4 | CM4 | HM43 | 108.0° | 109.5° |
| HM41 | CM4 | HM42 | 108.0° | 109.4° |
| HM41 | CM4 | HM43 | 108.0° | 109.5° |
| HM42 | CM4 | HM43 | 101.8° | 109.5° |
| C7 | C6 | H61 | 109.0° | 109.5° |
| C7 | C6 | H62 | 109.0° | 109.4° |
| C6 | C7 | O7 | 106.2° | 109.4° |
| C6 | C7 | H71 | 113.4° | 109.5° |
| C6 | C7 | H72 | 113.4° | 109.4° |
| H61 | C6 | H62 | 101.1° | 109.5° |
| O7 | C7 | H71 | 113.5° | 109.5° |
| O7 | C7 | H72 | 113.4° | 109.4° |
| C7 | O7 | P1 | 120.4° | 106.8° |
| H71 | C7 | H72 | 97.1° | 109.6° |
| O7 | P1 | O1 | 103.0° | 109.5° |
| O7 | P1 | O2 | 107.2° | 109.5° |
| O7 | P1 | O3 | 106.0° | 109.5° |
| O1 | P1 | O2 | 117.5° | 109.4° |
| O1 | P1 | O3 | 113.6° | 109.5° |
| P1 | O1 | HO11 | 103.1° | 106.9° |
| O2 | P1 | O3 | 108.5° | 109.5° |
| P1 | O3 | HO31 | 106.0° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C2 | S1 | H21 | 180.0° | 179.9° |
| N3 | C2 | S1 | C5 | 0.0° | 0.2° |
| C2 | N3 | C4 | C5 | 0.0° | 0.3° |
| C2 | N3 | C4 | CM4 | 180.0° | 180.0° |
| C4 | N3 | C2 | S1 | 0.0° | 0.0° |
| C4 | N3 | C2 | H21 | 180.0° | 179.9° |
| N3 | C4 | C5 | S1 | 0.0° | 0.4° |
| N3 | C4 | C5 | CM4 | 180.0° | 179.7° |
| N3 | C4 | C5 | C6 | 179.9° | 179.9° |
| N3 | C4 | CM4 | HM41 | 180.0° | 90.1° |
| N3 | C4 | CM4 | HM42 | 54.7° | 150.0° |
| N3 | C4 | CM4 | HM43 | 54.7° | 29.9° |
| C2 | S1 | C5 | C4 | 0.0° | 0.4° |
| C2 | S1 | C5 | C6 | 179.9° | 180.0° |
| H21 | C2 | S1 | C5 | 180.0° | 179.9° |
| S1 | C5 | C4 | C6 | 179.9° | 179.7° |
| S1 | C5 | C4 | CM4 | 180.0° | 179.9° |
| S1 | C5 | C6 | C7 | 79.2° | 90.1° |
| S1 | C5 | C6 | H61 | 155.5° | 30.0° |
| S1 | C5 | C6 | H62 | 46.1° | 150.0° |
| C5 | C4 | CM4 | HM41 | 0.0° | 90.2° |
| C5 | C4 | CM4 | HM42 | 125.3° | 29.7° |
| C5 | C4 | CM4 | HM43 | 125.3° | 149.8° |
| C4 | C5 | C6 | C7 | 100.7° | 89.5° |
| C4 | C5 | C6 | H61 | 24.6° | 150.4° |
| C4 | C5 | C6 | H62 | 134.0° | 30.4° |
| C6 | C5 | C4 | CM4 | 0.1° | 0.2° |
| C5 | C6 | C7 | H61 | 125.2° | 120.0° |
| C5 | C6 | C7 | H62 | 125.3° | 119.9° |
| C5 | C6 | H61 | H62 | 114.7° | 120.0° |
| C5 | C6 | C7 | O7 | 178.7° | 180.0° |
| C5 | C6 | C7 | H71 | 56.0° | 60.0° |
| C5 | C6 | C7 | H72 | 53.4° | 60.1° |
| C4 | CM4 | HM41 | HM42 | 125.3° | 119.9° |
| C4 | CM4 | HM41 | HM43 | 125.3° | 120.0° |
| C4 | CM4 | HM42 | HM43 | 113.6° | 120.0° |
| HM41 | CM4 | HM42 | HM43 | 113.5° | 120.1° |
| C7 | C6 | H61 | H62 | 114.8° | 120.0° |
| C6 | C7 | O7 | H71 | 125.2° | 120.0° |
| C6 | C7 | O7 | H72 | 125.2° | 119.9° |
| C6 | C7 | H71 | H72 | 119.4° | 120.0° |
| C6 | C7 | O7 | P1 | 136.6° | 180.0° |
| H61 | C6 | C7 | O7 | 53.4° | 60.0° |
| H61 | C6 | C7 | H71 | 178.7° | 180.0° |
| H61 | C6 | C7 | H72 | 71.8° | 59.9° |
| H62 | C6 | C7 | O7 | 56.1° | 60.0° |
| H62 | C6 | C7 | H71 | 69.2° | 60.0° |
| H62 | C6 | C7 | H72 | 178.7° | 179.9° |
| O7 | C7 | H71 | H72 | 119.4° | 120.0° |
| C7 | O7 | P1 | O1 | 57.6° | 180.0° |
| C7 | O7 | P1 | O2 | 177.8° | 60.0° |
| C7 | O7 | P1 | O3 | 62.0° | 60.0° |
| H71 | C7 | O7 | P1 | 11.3° | 60.0° |
| H72 | C7 | O7 | P1 | 98.2° | 60.1° |
| O7 | P1 | O1 | O2 | 117.5° | 120.0° |
| O7 | P1 | O1 | O3 | 114.3° | 120.1° |
| O7 | P1 | O2 | O3 | 114.1° | 120.0° |
| O7 | P1 | O1 | HO11 | 180.0° | 180.0° |
| O7 | P1 | O3 | HO31 | 180.0° | 60.0° |
| O1 | P1 | O2 | O3 | 130.6° | 120.0° |
| O1 | P1 | O3 | HO31 | 67.5° | 60.1° |
| O2 | P1 | O1 | HO11 | 62.4° | 60.0° |
| O2 | P1 | O3 | HO31 | 65.2° | 180.0° |
| O3 | P1 | O1 | HO11 | 65.8° | 59.9° |
