LHR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C2 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | C3 | sing | 1.40Å | 1.42Å | |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.36Å | 1.37Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C8 | C6 | sing | 1.41Å | 1.42Å | Aromatic |
| C8 | N3 | sing | 1.37Å | 1.35Å | Aromatic |
| C6 | C7 | sing | 1.42Å | 1.39Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| C7 | N2 | doub | 1.30Å | 1.34Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | O1 | 121.3° | 120.0° |
| C1 | C2 | N1 | 115.4° | 120.0° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.4° | 109.5° |
| C2 | C1 | H8 | 109.5° | 109.4° |
| O1 | C2 | N1 | 123.2° | 120.0° |
| C2 | N1 | C3 | 128.4° | 120.0° |
| C2 | N1 | H1 | 115.8° | 119.9° |
| N1 | C3 | C4 | 117.3° | 119.8° |
| N1 | C3 | C9 | 120.8° | 119.7° |
| C3 | N1 | H1 | 115.8° | 120.1° |
| C4 | C3 | C9 | 121.9° | 120.5° |
| C3 | C4 | C5 | 121.2° | 120.6° |
| C3 | C4 | H3 | 119.4° | 119.7° |
| C3 | C9 | C8 | 117.6° | 119.7° |
| C3 | C9 | H9 | 121.2° | 120.2° |
| C4 | C5 | C6 | 118.8° | 120.0° |
| C5 | C4 | H3 | 119.4° | 119.7° |
| C4 | C5 | H4 | 120.6° | 120.0° |
| C9 | C8 | C6 | 120.5° | 119.6° |
| C9 | C8 | N3 | 129.5° | 133.7° |
| C8 | C9 | H9 | 121.2° | 120.1° |
| C5 | C6 | C8 | 119.8° | 119.7° |
| C5 | C6 | C7 | 135.5° | 133.5° |
| C6 | C5 | H4 | 120.6° | 120.1° |
| C6 | C8 | N3 | 109.9° | 106.6° |
| C8 | C6 | C7 | 104.6° | 106.8° |
| C8 | N3 | N2 | 106.3° | 108.1° |
| C8 | N3 | H2 | 126.9° | 125.9° |
| C6 | C7 | N2 | 108.1° | 108.7° |
| C6 | C7 | H5 | 125.9° | 125.7° |
| N3 | N2 | C7 | 111.0° | 109.8° |
| N2 | N3 | H2 | 126.9° | 126.0° |
| N2 | C7 | H5 | 125.9° | 125.6° |
| H6 | C1 | H7 | 109.5° | 109.4° |
| H6 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | O1 | N1 | 177.0° | 180.0° |
| C1 | C2 | N1 | C3 | 176.9° | 175.4° |
| C1 | C2 | N1 | H1 | 3.1° | 4.2° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| O1 | C2 | N1 | C3 | 0.3° | 4.7° |
| O1 | C2 | N1 | H1 | 179.7° | 175.7° |
| O1 | C2 | C1 | H6 | 0.0° | 90.0° |
| O1 | C2 | C1 | H7 | 120.0° | 150.0° |
| O1 | C2 | C1 | H8 | 120.0° | 30.0° |
| C2 | N1 | C3 | H1 | 180.0° | 179.6° |
| C2 | N1 | C3 | C4 | 152.6° | 144.8° |
| C2 | N1 | C3 | C9 | 30.0° | 35.3° |
| N1 | C2 | C1 | H6 | 177.2° | 90.0° |
| N1 | C2 | C1 | H7 | 62.8° | 30.0° |
| N1 | C2 | C1 | H8 | 57.2° | 150.1° |
| N1 | C3 | C4 | C9 | 177.4° | 179.9° |
| N1 | C3 | C4 | C5 | 179.2° | 179.9° |
| N1 | C3 | C9 | C8 | 178.1° | 179.9° |
| N1 | C3 | C4 | H3 | 0.7° | 0.2° |
| N1 | C3 | C9 | H9 | 1.9° | 0.1° |
| C3 | C4 | C5 | H3 | 180.0° | 179.7° |
| C4 | C3 | C9 | C8 | 0.8° | 0.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.3° |
| C4 | C3 | N1 | H1 | 27.4° | 34.8° |
| C3 | C4 | C5 | H4 | 180.0° | 179.8° |
| C4 | C3 | C9 | H9 | 179.1° | 180.0° |
| C9 | C3 | C4 | C5 | 1.9° | 0.2° |
| C3 | C9 | C8 | H9 | 180.0° | 180.0° |
| C3 | C9 | C8 | C6 | 2.0° | 0.0° |
| C3 | C9 | C8 | N3 | 177.1° | 180.0° |
| C9 | C3 | N1 | H1 | 150.0° | 145.1° |
| C9 | C3 | C4 | H3 | 178.1° | 179.9° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C8 | 2.8° | 0.2° |
| C4 | C5 | C6 | C7 | 179.1° | 179.8° |
| C9 | C8 | C6 | C5 | 3.8° | 0.1° |
| C9 | C8 | C6 | N3 | 176.0° | 180.0° |
| C9 | C8 | C6 | C7 | 178.9° | 179.8° |
| C9 | C8 | N3 | N2 | 179.0° | 180.0° |
| C9 | C8 | N3 | H2 | 1.0° | 0.2° |
| C5 | C6 | C8 | C7 | 177.3° | 179.7° |
| C5 | C6 | C8 | N3 | 179.9° | 179.9° |
| C5 | C6 | C7 | N2 | 177.8° | 180.0° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | H5 | 2.2° | 0.0° |
| C6 | C8 | N3 | N2 | 3.4° | 0.0° |
| C8 | C6 | C7 | N2 | 1.1° | 0.4° |
| C6 | C8 | N3 | H2 | 176.6° | 179.8° |
| C8 | C6 | C5 | H4 | 177.2° | 179.8° |
| C8 | C6 | C7 | H5 | 178.9° | 179.6° |
| C6 | C8 | C9 | H9 | 178.0° | 180.0° |
| N3 | C8 | C6 | C7 | 2.8° | 0.2° |
| C8 | N3 | N2 | H2 | 180.0° | 179.8° |
| C8 | N3 | N2 | C7 | 2.7° | 0.3° |
| N3 | C8 | C9 | H9 | 2.9° | 0.0° |
| C6 | C7 | N2 | N3 | 1.0° | 0.4° |
| C6 | C7 | N2 | H5 | 180.0° | 180.0° |
| C7 | C6 | C5 | H4 | 0.9° | 0.3° |
| N3 | N2 | C7 | H5 | 179.0° | 179.5° |
| C7 | N2 | N3 | H2 | 177.3° | 180.0° |
| H3 | C4 | C5 | H4 | 0.0° | 0.1° |
| H6 | C1 | H7 | H8 | 120.0° | 120.0° |
