NRH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | N7 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.48Å | Aromatic |
| N7 | C3 | sing | 1.38Å | 1.36Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.41Å | 1.47Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C4 | sing | 1.47Å | 1.47Å | Aromatic |
| C2 | N1 | doub | 1.32Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.35Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| N7 | H6 | sing | 0.97Å | 1.00Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C8 | 118.7° | 120.1° |
| C13 | C12 | C11 | 122.6° | 120.5° |
| C12 | C13 | H7 | 120.6° | 120.0° |
| C13 | C12 | H8 | 118.7° | 119.7° |
| C13 | C8 | N7 | 135.5° | 132.2° |
| C13 | C8 | C9 | 118.3° | 119.3° |
| C8 | C13 | H7 | 120.6° | 119.9° |
| C12 | C11 | C10 | 120.9° | 120.3° |
| C12 | C11 | H5 | 119.6° | 119.8° |
| C11 | C12 | H8 | 118.7° | 119.8° |
| N7 | C8 | C9 | 106.2° | 108.5° |
| C8 | N7 | C3 | 114.9° | 110.3° |
| C8 | N7 | H6 | 122.6° | 124.9° |
| C8 | C9 | C10 | 121.9° | 120.0° |
| C8 | C9 | C4 | 105.6° | 106.4° |
| N7 | C3 | C2 | 134.7° | 133.2° |
| N7 | C3 | C4 | 106.0° | 108.3° |
| C3 | N7 | H6 | 122.5° | 124.8° |
| C11 | C10 | C9 | 117.6° | 119.8° |
| C11 | C10 | H4 | 121.2° | 120.1° |
| C10 | C11 | H5 | 119.5° | 119.9° |
| C2 | C3 | C4 | 119.3° | 118.5° |
| C3 | C2 | N1 | 119.5° | 120.5° |
| C3 | C2 | H3 | 120.3° | 119.7° |
| C3 | C4 | C9 | 107.4° | 106.6° |
| C3 | C4 | C5 | 119.5° | 118.7° |
| C10 | C9 | C4 | 132.5° | 133.6° |
| C9 | C10 | H4 | 121.2° | 120.1° |
| C9 | C4 | C5 | 133.1° | 134.7° |
| C2 | N1 | C6 | 121.1° | 122.4° |
| N1 | C2 | H3 | 120.2° | 119.7° |
| C4 | C5 | C6 | 116.6° | 118.7° |
| C4 | C5 | H1 | 121.7° | 120.6° |
| N1 | C6 | C5 | 123.9° | 121.1° |
| N1 | C6 | H2 | 118.1° | 119.5° |
| C6 | C5 | H1 | 121.7° | 120.7° |
| C5 | C6 | H2 | 118.1° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C8 | H7 | 180.0° | 179.9° |
| C13 | C12 | C11 | H8 | 180.0° | 179.8° |
| C12 | C13 | C8 | N7 | 179.6° | 179.0° |
| C12 | C13 | C8 | C9 | 0.6° | 0.2° |
| C13 | C12 | C11 | C10 | 0.9° | 0.0° |
| C13 | C12 | C11 | H5 | 179.1° | 179.9° |
| C8 | C13 | C12 | C11 | 0.1° | 0.1° |
| C13 | C8 | N7 | C9 | 179.9° | 179.3° |
| C13 | C8 | N7 | C3 | 178.9° | 180.0° |
| C13 | C8 | C9 | C10 | 0.5° | 0.1° |
| C13 | C8 | C9 | C4 | 179.6° | 179.9° |
| C13 | C8 | N7 | H6 | 1.0° | 0.7° |
| C8 | C13 | C12 | H8 | 179.9° | 180.0° |
| C12 | C11 | C10 | H5 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.9° | 0.0° |
| C12 | C11 | C10 | H4 | 179.0° | 179.9° |
| C11 | C12 | C13 | H7 | 179.9° | 180.0° |
| C8 | N7 | C3 | H6 | 180.0° | 179.3° |
| C8 | N7 | C3 | C2 | 180.0° | 179.4° |
| C8 | N7 | C3 | C4 | 1.1° | 0.4° |
| N7 | C8 | C9 | C10 | 179.7° | 179.2° |
| N7 | C8 | C9 | C4 | 0.3° | 0.8° |
| N7 | C8 | C13 | H7 | 0.4° | 0.8° |
| C9 | C8 | N7 | C3 | 0.9° | 0.7° |
| C8 | C9 | C10 | C11 | 0.3° | 0.0° |
| C8 | C9 | C4 | C3 | 0.4° | 0.5° |
| C8 | C9 | C10 | C4 | 179.9° | 180.0° |
| C8 | C9 | C4 | C5 | 179.9° | 179.9° |
| C8 | C9 | C10 | H4 | 179.7° | 180.0° |
| C9 | C8 | N7 | H6 | 179.1° | 180.0° |
| C9 | C8 | C13 | H7 | 179.5° | 179.9° |
| N7 | C3 | C2 | C4 | 178.8° | 179.7° |
| N7 | C3 | C4 | C9 | 0.9° | 0.1° |
| N7 | C3 | C2 | N1 | 178.7° | 180.0° |
| N7 | C3 | C4 | C5 | 179.5° | 179.6° |
| N7 | C3 | C2 | H3 | 1.3° | 0.0° |
| C11 | C10 | C9 | H4 | 180.0° | 179.9° |
| C11 | C10 | C9 | C4 | 179.6° | 180.0° |
| C10 | C11 | C12 | H8 | 179.2° | 179.9° |
| C2 | C3 | C4 | C9 | 180.0° | 179.9° |
| C3 | C2 | N1 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.4° | 0.6° |
| C3 | C2 | N1 | C6 | 0.5° | 0.0° |
| C2 | C3 | N7 | H6 | 0.0° | 0.0° |
| C3 | C4 | C9 | C10 | 179.7° | 179.5° |
| C3 | C4 | C9 | C5 | 179.6° | 179.4° |
| C4 | C3 | C2 | N1 | 0.0° | 0.3° |
| C3 | C4 | C5 | C6 | 0.4° | 0.6° |
| C3 | C4 | C5 | H1 | 179.6° | 179.7° |
| C4 | C3 | C2 | H3 | 180.0° | 179.7° |
| C4 | C3 | N7 | H6 | 178.9° | 179.7° |
| C10 | C9 | C4 | C5 | 0.2° | 0.0° |
| C9 | C10 | C11 | H5 | 179.1° | 179.9° |
| C9 | C4 | C5 | C6 | 179.9° | 180.0° |
| C9 | C4 | C5 | H1 | 0.1° | 0.4° |
| C4 | C9 | C10 | H4 | 0.4° | 0.0° |
| C2 | N1 | C6 | C5 | 0.6° | 0.0° |
| C2 | N1 | C6 | H2 | 179.4° | 180.0° |
| C4 | C5 | C6 | N1 | 0.1° | 0.3° |
| C4 | C5 | C6 | H1 | 180.0° | 179.7° |
| C4 | C5 | C6 | H2 | 179.8° | 179.7° |
| N1 | C6 | C5 | H2 | 180.0° | 179.9° |
| N1 | C6 | C5 | H1 | 179.9° | 180.0° |
| C6 | N1 | C2 | H3 | 179.5° | 180.0° |
| H1 | C5 | C6 | H2 | 0.1° | 0.1° |
| H4 | C10 | C11 | H5 | 1.0° | 0.0° |
| H5 | C11 | C12 | H8 | 0.8° | 0.1° |
| H7 | C13 | C12 | H8 | 0.1° | 0.2° |
