PRY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C4 | sing | 1.51Å | 1.52Å | |
| C2 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | N6 | sing | 1.40Å | 1.44Å | |
| C3 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | HC3 | sing | 1.08Å | 1.10Å | |
| C4 | C9 | sing | 1.53Å | 1.54Å | |
| C4 | HC41 | sing | 1.09Å | 1.11Å | |
| C4 | HC42 | sing | 1.09Å | 1.12Å | |
| C5 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | HC5 | sing | 1.08Å | 1.10Å | |
| N6 | HN61 | sing | 0.97Å | 1.02Å | |
| N6 | HN62 | sing | 0.97Å | 1.02Å | |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | HC7 | sing | 1.08Å | 1.10Å | |
| C8 | HC8 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | HC91 | sing | 1.09Å | 1.12Å | |
| C9 | HC92 | sing | 1.09Å | 1.11Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C10 | H103 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 120.8° | 119.9° |
| C2 | C1 | C4 | 119.1° | 120.1° |
| C1 | C2 | C5 | 118.5° | 119.9° |
| C1 | C2 | N6 | 116.8° | 120.0° |
| C3 | C1 | C4 | 120.2° | 120.0° |
| C1 | C3 | C7 | 120.8° | 120.1° |
| C1 | C3 | HC3 | 119.1° | 120.0° |
| C1 | C4 | C9 | 110.9° | 109.5° |
| C1 | C4 | HC41 | 111.7° | 109.5° |
| C1 | C4 | HC42 | 111.7° | 109.5° |
| C5 | C2 | N6 | 124.8° | 120.1° |
| C2 | C5 | C8 | 121.3° | 119.9° |
| C2 | C5 | HC5 | 120.0° | 120.0° |
| C2 | N6 | HN61 | 109.6° | 120.0° |
| C2 | N6 | HN62 | 116.8° | 120.0° |
| C7 | C3 | HC3 | 120.1° | 119.9° |
| C3 | C7 | C8 | 119.0° | 120.2° |
| C3 | C7 | HC7 | 120.4° | 120.0° |
| C9 | C4 | HC41 | 111.7° | 109.5° |
| C9 | C4 | HC42 | 111.7° | 109.5° |
| C4 | C9 | C10 | 109.2° | 109.5° |
| C4 | C9 | HC91 | 112.3° | 109.5° |
| C4 | C9 | HC92 | 112.3° | 109.5° |
| HC41 | C4 | HC42 | 98.7° | 109.4° |
| C8 | C5 | HC5 | 118.7° | 120.0° |
| C5 | C8 | C7 | 119.6° | 120.0° |
| C5 | C8 | HC8 | 119.7° | 120.0° |
| HN61 | N6 | HN62 | 109.5° | 120.0° |
| C8 | C7 | HC7 | 120.6° | 119.9° |
| C7 | C8 | HC8 | 120.7° | 120.0° |
| C10 | C9 | HC91 | 112.3° | 109.5° |
| C10 | C9 | HC92 | 112.3° | 109.5° |
| C9 | C10 | H101 | 112.3° | 109.5° |
| C9 | C10 | H102 | 109.2° | 109.4° |
| C9 | C10 | H103 | 112.3° | 109.5° |
| HC91 | C9 | HC92 | 98.1° | 109.4° |
| H101 | C10 | H102 | 112.3° | 109.4° |
| H101 | C10 | H103 | 98.1° | 109.5° |
| H102 | C10 | H103 | 112.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | C4 | 179.5° | 179.7° |
| C1 | C2 | C5 | N6 | 178.0° | 179.5° |
| C2 | C1 | C3 | C7 | 1.5° | 0.3° |
| C2 | C1 | C3 | HC3 | 178.5° | 179.8° |
| C2 | C1 | C4 | C9 | 82.3° | 90.3° |
| C2 | C1 | C4 | HC41 | 152.4° | 149.7° |
| C2 | C1 | C4 | HC42 | 43.0° | 29.7° |
| C1 | C2 | C5 | C8 | 1.7° | 0.5° |
| C1 | C2 | C5 | HC5 | 178.3° | 179.7° |
| C1 | C2 | N6 | HN61 | 54.7° | 179.5° |
| C1 | C2 | N6 | HN62 | 180.0° | 0.5° |
| C3 | C1 | C2 | C5 | 0.9° | 0.6° |
| C3 | C1 | C2 | N6 | 179.1° | 179.9° |
| C1 | C3 | C7 | HC3 | 180.0° | 179.9° |
| C3 | C1 | C4 | C9 | 98.2° | 90.1° |
| C3 | C1 | C4 | HC41 | 27.0° | 30.0° |
| C3 | C1 | C4 | HC42 | 136.5° | 149.9° |
| C1 | C3 | C7 | C8 | 3.1° | 0.1° |
| C1 | C3 | C7 | HC7 | 177.0° | 179.9° |
| C4 | C1 | C2 | C5 | 179.6° | 179.8° |
| C4 | C1 | C2 | N6 | 1.4° | 0.3° |
| C4 | C1 | C3 | C7 | 178.0° | 180.0° |
| C4 | C1 | C3 | HC3 | 2.0° | 0.1° |
| C1 | C4 | C9 | HC41 | 125.3° | 120.0° |
| C1 | C4 | C9 | HC42 | 125.2° | 120.0° |
| C1 | C4 | HC41 | HC42 | 117.6° | 120.0° |
| C1 | C4 | C9 | C10 | 176.0° | 180.0° |
| C1 | C4 | C9 | HC91 | 58.7° | 59.9° |
| C1 | C4 | C9 | HC92 | 50.7° | 60.0° |
| C2 | C5 | C8 | HC5 | 180.0° | 179.8° |
| C5 | C2 | N6 | HN61 | 123.3° | 0.0° |
| C5 | C2 | N6 | HN62 | 1.9° | 180.0° |
| C2 | C5 | C8 | C7 | 0.1° | 0.3° |
| C2 | C5 | C8 | HC8 | 179.9° | 179.8° |
| N6 | C2 | C5 | C8 | 179.7° | 180.0° |
| N6 | C2 | C5 | HC5 | 0.3° | 0.2° |
| C2 | N6 | HN61 | HN62 | 129.3° | 180.0° |
| C3 | C7 | C8 | C5 | 2.3° | 0.0° |
| C3 | C7 | C8 | HC7 | 180.0° | 180.0° |
| C3 | C7 | C8 | HC8 | 177.8° | 180.0° |
| HC3 | C3 | C7 | C8 | 176.9° | 180.0° |
| HC3 | C3 | C7 | HC7 | 3.0° | 0.0° |
| C9 | C4 | HC41 | HC42 | 117.6° | 120.0° |
| C4 | C9 | C10 | HC91 | 125.3° | 120.1° |
| C4 | C9 | C10 | HC92 | 125.3° | 120.0° |
| C4 | C9 | HC91 | HC92 | 118.3° | 120.0° |
| C4 | C9 | C10 | H101 | 54.7° | 180.0° |
| C4 | C9 | C10 | H102 | 180.0° | 60.1° |
| C4 | C9 | C10 | H103 | 54.8° | 60.0° |
| HC41 | C4 | C9 | C10 | 50.7° | 59.9° |
| HC41 | C4 | C9 | HC91 | 176.0° | 180.0° |
| HC41 | C4 | C9 | HC92 | 74.6° | 60.0° |
| HC42 | C4 | C9 | C10 | 58.8° | 60.0° |
| HC42 | C4 | C9 | HC91 | 66.5° | 60.1° |
| HC42 | C4 | C9 | HC92 | 175.9° | 180.0° |
| C5 | C8 | C7 | HC8 | 180.0° | 179.9° |
| C5 | C8 | C7 | HC7 | 177.8° | 180.0° |
| HC5 | C5 | C8 | C7 | 179.9° | 180.0° |
| HC5 | C5 | C8 | HC8 | 0.1° | 0.0° |
| HC7 | C7 | C8 | HC8 | 2.2° | 0.0° |
| C10 | C9 | HC91 | HC92 | 118.2° | 120.0° |
| C9 | C10 | H101 | H102 | 123.5° | 119.9° |
| C9 | C10 | H101 | H103 | 118.3° | 120.0° |
| C9 | C10 | H102 | H103 | 125.3° | 120.1° |
| HC91 | C9 | C10 | H101 | NaN° | 59.9° |
| HC91 | C9 | C10 | H102 | 54.7° | 60.0° |
| HC91 | C9 | C10 | H103 | 70.5° | 179.9° |
| HC92 | C9 | C10 | H101 | 70.6° | 60.1° |
| HC92 | C9 | C10 | H102 | 54.7° | 180.0° |
| HC92 | C9 | C10 | H103 | 179.9° | 60.0° |
| H101 | C10 | H102 | H103 | 109.4° | 120.0° |
