PPZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.41Å | 1.40Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.37Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C5 | N7 | sing | 1.34Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.40Å | Aromatic |
| N7 | C8 | doub | 1.32Å | 1.38Å | Aromatic |
| C8 | C13 | sing | 1.41Å | 1.40Å | Aromatic |
| C8 | N9 | sing | 1.37Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.36Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | C11 | sing | 1.41Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | C10 | doub | 1.35Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | N9 | sing | 1.37Å | 1.38Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | N6 | sing | 1.38Å | 1.38Å | |
| C6 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| N6 | C61 | sing | 1.46Å | 1.45Å | |
| N6 | H6 | sing | 0.97Å | 1.01Å | |
| N1 | C2 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | N3 | doub | 1.31Å | 1.33Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C61 | C7 | sing | 1.53Å | 1.53Å | |
| C61 | H61 | sing | 1.09Å | 1.09Å | |
| C61 | H62 | sing | 1.09Å | 1.09Å | |
| C7 | O8 | sing | 1.43Å | 1.41Å | |
| C7 | H71 | sing | 1.09Å | 1.09Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| O8 | H8 | sing | 0.97Å | 0.96Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | N9 | 105.0° | 106.3° |
| C5 | C4 | N3 | 126.0° | 119.1° |
| C4 | C5 | N7 | 109.0° | 107.7° |
| C4 | C5 | C6 | 115.8° | 118.1° |
| N9 | C4 | N3 | 128.8° | 134.6° |
| C4 | N9 | C8 | 110.8° | 107.3° |
| C4 | N9 | C10 | 127.1° | 132.3° |
| C4 | N3 | C2 | 111.4° | 120.7° |
| N7 | C5 | C6 | 135.2° | 134.2° |
| C5 | N7 | C8 | 107.0° | 109.5° |
| C5 | C6 | N6 | 120.2° | 120.8° |
| C5 | C6 | N1 | 119.0° | 118.4° |
| N7 | C8 | C13 | 132.5° | 131.3° |
| N7 | C8 | N9 | 107.2° | 109.2° |
| C13 | C8 | N9 | 120.0° | 119.5° |
| C8 | C13 | C12 | 119.2° | 119.5° |
| C8 | C13 | H13 | 120.1° | 120.3° |
| C8 | N9 | C10 | 122.0° | 120.3° |
| C12 | C13 | H13 | 120.6° | 120.2° |
| C13 | C12 | C11 | 119.5° | 119.7° |
| C13 | C12 | H12 | 120.0° | 120.2° |
| C11 | C12 | H12 | 120.4° | 120.1° |
| C12 | C11 | C10 | 120.7° | 120.3° |
| C12 | C11 | H11 | 119.4° | 119.8° |
| C10 | C11 | H11 | 120.0° | 120.0° |
| C11 | C10 | N9 | 118.4° | 120.8° |
| C11 | C10 | H10 | 121.2° | 119.6° |
| N9 | C10 | H10 | 120.3° | 119.7° |
| N6 | C6 | N1 | 120.1° | 120.8° |
| C6 | N6 | C61 | 125.9° | 120.0° |
| C6 | N6 | H6 | 116.0° | 119.9° |
| C6 | N1 | C2 | 118.8° | 121.2° |
| C61 | N6 | H6 | 117.9° | 120.0° |
| N6 | C61 | C7 | 110.4° | 109.5° |
| N6 | C61 | H61 | 107.5° | 109.5° |
| N6 | C61 | H62 | 113.0° | 109.5° |
| N1 | C2 | N3 | 128.8° | 122.5° |
| N1 | C2 | H2 | 115.6° | 118.7° |
| N3 | C2 | H2 | 115.6° | 118.7° |
| C7 | C61 | H61 | 94.3° | 109.5° |
| C7 | C61 | H62 | 115.1° | 109.4° |
| C61 | C7 | O8 | 111.9° | 109.5° |
| C61 | C7 | H71 | 110.8° | 109.4° |
| C61 | C7 | H72 | 109.6° | 109.5° |
| H61 | C61 | H62 | 114.9° | 109.5° |
| O8 | C7 | H71 | 109.6° | 109.4° |
| O8 | C7 | H72 | 109.5° | 109.5° |
| C7 | O8 | H8 | 108.4° | 106.8° |
| H71 | C7 | H72 | 105.2° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | N9 | N3 | 174.0° | 179.7° |
| C4 | C5 | N7 | C6 | 177.6° | 179.1° |
| C4 | C5 | N7 | C8 | 7.6° | 0.5° |
| C5 | C4 | N9 | C8 | 8.7° | 0.3° |
| C5 | C4 | N9 | C10 | 168.4° | 179.7° |
| C4 | C5 | C6 | N6 | 163.5° | 179.7° |
| C4 | C5 | C6 | N1 | 6.7° | 0.5° |
| C5 | C4 | N3 | C2 | 1.5° | 0.3° |
| N9 | C4 | C5 | N7 | 9.9° | 0.4° |
| N9 | C4 | C5 | C6 | 168.2° | 179.7° |
| C4 | N9 | C8 | N7 | 4.2° | 0.0° |
| C4 | N9 | C8 | C13 | 179.4° | 180.0° |
| C4 | N9 | C8 | C10 | 177.3° | 180.0° |
| C4 | N9 | C10 | C11 | 174.6° | 180.0° |
| C4 | N9 | C10 | H10 | 1.6° | 0.1° |
| N9 | C4 | N3 | C2 | 171.3° | 180.0° |
| N3 | C4 | C5 | N7 | 175.9° | 179.8° |
| N3 | C4 | C5 | C6 | 6.0° | 0.5° |
| N3 | C4 | N9 | C8 | 177.3° | 180.0° |
| N3 | C4 | N9 | C10 | 5.6° | 0.0° |
| C4 | N3 | C2 | N1 | 2.6° | 0.0° |
| C4 | N3 | C2 | H2 | 179.4° | 180.0° |
| C5 | N7 | C8 | C13 | 172.3° | 179.7° |
| C5 | N7 | C8 | N9 | 2.2° | 0.3° |
| N7 | C5 | C6 | N6 | 14.0° | 0.7° |
| N7 | C5 | C6 | N1 | 175.8° | 179.6° |
| C6 | C5 | N7 | C8 | 170.0° | 179.5° |
| C5 | C6 | N6 | N1 | 170.0° | 179.8° |
| C5 | C6 | N6 | C61 | 4.8° | 179.8° |
| C5 | C6 | N6 | H6 | 179.4° | 0.2° |
| C5 | C6 | N1 | C2 | 3.3° | 0.3° |
| N7 | C8 | C13 | N9 | 173.8° | 180.0° |
| N7 | C8 | C13 | C12 | 169.9° | 180.0° |
| N7 | C8 | C13 | H13 | 4.7° | 0.1° |
| N7 | C8 | N9 | C10 | 173.1° | 180.0° |
| C8 | C13 | C12 | H13 | 174.6° | 179.8° |
| C8 | C13 | C12 | C11 | 1.2° | 0.1° |
| C8 | C13 | C12 | H12 | 177.2° | 179.9° |
| C13 | C8 | N9 | C10 | 2.2° | 0.0° |
| N9 | C8 | C13 | C12 | 3.9° | 0.1° |
| N9 | C8 | C13 | H13 | 178.6° | 179.9° |
| C8 | N9 | C10 | C11 | 2.2° | 0.1° |
| C8 | N9 | C10 | H10 | 178.4° | 180.0° |
| C13 | C12 | C11 | H12 | 178.4° | 180.0° |
| C13 | C12 | C11 | C10 | 3.2° | 0.0° |
| C13 | C12 | C11 | H11 | 175.8° | 179.9° |
| H13 | C13 | C12 | C11 | 175.9° | 179.9° |
| H13 | C13 | C12 | H12 | 2.5° | 0.1° |
| C12 | C11 | C10 | H11 | 179.0° | 179.9° |
| C12 | C11 | C10 | N9 | 4.9° | 0.1° |
| C12 | C11 | C10 | H10 | 179.0° | 180.0° |
| H12 | C12 | C11 | C10 | 178.4° | 180.0° |
| H12 | C12 | C11 | H11 | 2.6° | 0.1° |
| C11 | C10 | N9 | H10 | 176.2° | 179.9° |
| H11 | C11 | C10 | N9 | 174.1° | 180.0° |
| H11 | C11 | C10 | H10 | 2.0° | 0.1° |
| C6 | N6 | C61 | H6 | 175.7° | 180.0° |
| N6 | C6 | N1 | C2 | 166.8° | 179.9° |
| C6 | N6 | C61 | C7 | 48.8° | 180.0° |
| C6 | N6 | C61 | H61 | 52.9° | 60.0° |
| C6 | N6 | C61 | H62 | 179.3° | 60.0° |
| N1 | C6 | N6 | C61 | 165.2° | 0.0° |
| N1 | C6 | N6 | H6 | 10.5° | 180.0° |
| C6 | N1 | C2 | N3 | 1.7° | 0.0° |
| C6 | N1 | C2 | H2 | 179.7° | 180.0° |
| N6 | C61 | C7 | H61 | 110.5° | 120.1° |
| N6 | C61 | C7 | H62 | 129.3° | 120.0° |
| N6 | C61 | H61 | H62 | 126.7° | 120.0° |
| N6 | C61 | C7 | O8 | 83.8° | 59.9° |
| N6 | C61 | C7 | H71 | 153.6° | 60.0° |
| N6 | C61 | C7 | H72 | 37.9° | 180.0° |
| H6 | N6 | C61 | C7 | 126.9° | 0.0° |
| H6 | N6 | C61 | H61 | 131.4° | 120.0° |
| H6 | N6 | C61 | H62 | 3.6° | 120.0° |
| N1 | C2 | N3 | H2 | 178.1° | 179.9° |
| C7 | C61 | H61 | H62 | 120.3° | 119.9° |
| C61 | C7 | O8 | H71 | 123.4° | 119.9° |
| C61 | C7 | O8 | H72 | 121.7° | 120.1° |
| C61 | C7 | H71 | H72 | 118.4° | 120.0° |
| C61 | C7 | O8 | H8 | 54.6° | 180.0° |
| H61 | C61 | C7 | O8 | 165.8° | 180.0° |
| H61 | C61 | C7 | H71 | 43.1° | 60.0° |
| H61 | C61 | C7 | H72 | 72.6° | 59.9° |
| H62 | C61 | C7 | O8 | 45.6° | 60.1° |
| H62 | C61 | C7 | H71 | 77.1° | 180.0° |
| H62 | C61 | C7 | H72 | 167.2° | 60.0° |
| O8 | C7 | H71 | H72 | 117.6° | 120.0° |
| H71 | C7 | O8 | H8 | 178.0° | 60.1° |
| H72 | C7 | O8 | H8 | 67.1° | 59.9° |
