PUI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | N11 | doub | 1.31Å | 1.32Å | Aromatic |
| C9 | C8 | doub | 1.37Å | 1.37Å | Aromatic |
| N11 | C12 | sing | 1.33Å | 1.34Å | Aromatic |
| C8 | C7 | sing | 1.41Å | 1.42Å | Aromatic |
| C12 | C7 | doub | 1.42Å | 1.43Å | Aromatic |
| C12 | C2 | sing | 1.41Å | 1.42Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C7 | N6 | sing | 1.34Å | 1.34Å | Aromatic |
| C2 | C3 | doub | 1.36Å | 1.37Å | Aromatic |
| N6 | C4 | doub | 1.32Å | 1.32Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | N5 | sing | 1.39Å | 1.39Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| N5 | H6 | sing | 0.97Å | 1.00Å | |
| N5 | H7 | sing | 0.97Å | 1.00Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | N11 | 121.7° | 121.6° |
| C10 | C9 | C8 | 119.7° | 120.0° |
| C10 | C9 | H8 | 120.2° | 120.1° |
| C9 | C10 | H9 | 119.2° | 119.2° |
| C10 | N11 | C12 | 121.9° | 121.3° |
| N11 | C10 | H9 | 119.1° | 119.2° |
| C9 | C8 | C7 | 118.6° | 118.3° |
| C9 | C8 | H5 | 120.7° | 120.9° |
| C8 | C9 | H8 | 120.1° | 120.0° |
| N11 | C12 | C7 | 119.4° | 120.1° |
| N11 | C12 | C2 | 122.2° | 121.0° |
| C8 | C7 | C12 | 118.7° | 118.7° |
| C8 | C7 | N6 | 121.6° | 121.1° |
| C7 | C8 | H5 | 120.7° | 120.9° |
| C7 | C12 | C2 | 118.3° | 118.9° |
| C12 | C7 | N6 | 119.7° | 120.2° |
| C12 | C2 | C1 | 122.3° | 120.8° |
| C12 | C2 | C3 | 118.8° | 118.4° |
| C1 | C2 | C3 | 118.9° | 120.8° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C7 | N6 | C4 | 122.2° | 121.2° |
| C2 | C3 | C4 | 120.2° | 119.9° |
| C2 | C3 | H4 | 119.9° | 120.0° |
| N6 | C4 | C3 | 120.8° | 121.4° |
| N6 | C4 | N5 | 120.6° | 119.3° |
| C3 | C4 | N5 | 118.6° | 119.2° |
| C4 | C3 | H4 | 119.9° | 120.1° |
| C4 | N5 | H6 | 109.5° | 120.0° |
| C4 | N5 | H7 | 109.5° | 119.9° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H6 | N5 | H7 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | N11 | H9 | 180.0° | 179.8° |
| C10 | C9 | C8 | H8 | 180.0° | 179.9° |
| C9 | C10 | N11 | C12 | 0.1° | 0.2° |
| C10 | C9 | C8 | C7 | 0.1° | 0.1° |
| C10 | C9 | C8 | H5 | 179.9° | 179.9° |
| N11 | C10 | C9 | C8 | 0.1° | 0.2° |
| C10 | N11 | C12 | C7 | 0.1° | 0.0° |
| C10 | N11 | C12 | C2 | 179.8° | 180.0° |
| N11 | C10 | C9 | H8 | 179.9° | 179.7° |
| C9 | C8 | C7 | H5 | 180.0° | 180.0° |
| C9 | C8 | C7 | C12 | 0.2° | 0.3° |
| C9 | C8 | C7 | N6 | 180.0° | 180.0° |
| C8 | C9 | C10 | H9 | 179.9° | 180.0° |
| N11 | C12 | C7 | C8 | 0.1° | 0.2° |
| N11 | C12 | C7 | C2 | 179.9° | 180.0° |
| N11 | C12 | C2 | C1 | 0.3° | 0.0° |
| N11 | C12 | C7 | N6 | 180.0° | 180.0° |
| N11 | C12 | C2 | C3 | 180.0° | 179.8° |
| C12 | N11 | C10 | H9 | 179.9° | 180.0° |
| C8 | C7 | C12 | N6 | 179.9° | 179.8° |
| C8 | C7 | C12 | C2 | 180.0° | 179.8° |
| C8 | C7 | N6 | C4 | 180.0° | 180.0° |
| C7 | C8 | C9 | H8 | 179.9° | 179.9° |
| C7 | C12 | C2 | C1 | 179.8° | 180.0° |
| C7 | C12 | C2 | C3 | 0.2° | 0.2° |
| C12 | C7 | N6 | C4 | 0.2° | 0.2° |
| C12 | C7 | C8 | H5 | 179.8° | 179.7° |
| C12 | C2 | C1 | C3 | 179.6° | 179.8° |
| C2 | C12 | C7 | N6 | 0.2° | 0.0° |
| C12 | C2 | C3 | C4 | 0.2° | 0.2° |
| C12 | C2 | C1 | H1 | 89.8° | 90.3° |
| C12 | C2 | C1 | H2 | 150.2° | 29.7° |
| C12 | C2 | C1 | H3 | 30.2° | 149.8° |
| C12 | C2 | C3 | H4 | 179.8° | 179.7° |
| C1 | C2 | C3 | C4 | 179.9° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 0.2° | 0.1° |
| C7 | N6 | C4 | C3 | 0.2° | 0.2° |
| C7 | N6 | C4 | N5 | 180.0° | 179.8° |
| N6 | C7 | C8 | H5 | 0.0° | 0.1° |
| C2 | C3 | C4 | N6 | 0.2° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | N5 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 89.9° | 89.9° |
| C3 | C2 | C1 | H2 | 30.2° | 150.1° |
| C3 | C2 | C1 | H3 | 150.2° | 30.0° |
| N6 | C4 | C3 | N5 | 179.8° | 180.0° |
| N6 | C4 | C3 | H4 | 179.8° | 179.9° |
| N6 | C4 | N5 | H6 | 0.0° | 180.0° |
| N6 | C4 | N5 | H7 | 120.0° | 0.0° |
| C3 | C4 | N5 | H6 | 179.8° | 0.0° |
| C3 | C4 | N5 | H7 | 60.2° | 180.0° |
| N5 | C4 | C3 | H4 | 0.0° | 0.0° |
| C4 | N5 | H6 | H7 | 120.0° | 180.0° |
| H1 | C1 | H2 | H3 | 119.9° | 120.0° |
| H5 | C8 | C9 | H8 | 0.1° | 0.0° |
| H8 | C9 | C10 | H9 | 0.0° | 0.1° |
