H3L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N7 | C6 | doub | 1.31Å | 1.30Å | Aromatic |
| N7 | N8 | sing | 1.40Å | 1.35Å | Aromatic |
| C6 | N5 | sing | 1.33Å | 1.33Å | Aromatic |
| C9 | N8 | sing | 1.46Å | 1.45Å | |
| N8 | C4 | sing | 1.34Å | 1.29Å | Aromatic |
| N5 | C4 | doub | 1.31Å | 1.36Å | Aromatic |
| C4 | C2 | sing | 1.51Å | 1.54Å | |
| C2 | N3 | sing | 1.47Å | 1.45Å | |
| C2 | C1 | sing | 1.53Å | 1.55Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| N3 | H9 | sing | 1.01Å | 1.00Å | |
| N3 | H10 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N7 | N8 | 107.9° | 106.8° |
| N7 | C6 | N5 | 108.2° | 108.9° |
| N7 | C6 | H2 | 125.9° | 125.6° |
| N7 | N8 | C9 | 125.9° | 126.8° |
| N7 | N8 | C4 | 109.2° | 106.4° |
| C6 | N5 | C4 | 107.8° | 109.9° |
| N5 | C6 | H2 | 125.9° | 125.5° |
| C9 | N8 | C4 | 124.8° | 126.8° |
| N8 | C9 | H6 | 109.5° | 109.5° |
| N8 | C9 | H7 | 109.5° | 109.5° |
| N8 | C9 | H8 | 109.4° | 109.5° |
| N8 | C4 | N5 | 106.9° | 108.0° |
| N8 | C4 | C2 | 127.0° | 126.0° |
| N5 | C4 | C2 | 126.1° | 126.0° |
| C4 | C2 | N3 | 104.3° | 109.5° |
| C4 | C2 | C1 | 111.4° | 109.5° |
| C4 | C2 | H1 | 110.1° | 109.4° |
| N3 | C2 | C1 | 109.7° | 109.5° |
| N3 | C2 | H1 | 111.3° | 109.5° |
| C2 | N3 | H9 | 109.5° | 111.0° |
| C2 | N3 | H10 | 109.5° | 111.0° |
| C1 | C2 | H1 | 110.0° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.4° |
| H3 | C1 | H5 | 109.5° | 109.5° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H6 | C9 | H7 | 109.4° | 109.5° |
| H6 | C9 | H8 | 109.4° | 109.4° |
| H7 | C9 | H8 | 109.5° | 109.4° |
| H9 | N3 | H10 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N7 | C6 | N5 | H2 | 180.0° | 179.7° |
| C6 | N7 | N8 | C9 | 178.4° | 180.0° |
| C6 | N7 | N8 | C4 | 1.3° | 0.3° |
| N7 | C6 | N5 | C4 | 0.9° | 0.2° |
| N8 | N7 | C6 | N5 | 1.4° | 0.0° |
| N7 | N8 | C9 | C4 | 179.6° | 179.6° |
| N7 | N8 | C4 | N5 | 0.7° | 0.4° |
| N7 | N8 | C4 | C2 | 179.8° | 180.0° |
| N8 | N7 | C6 | H2 | 178.7° | 179.7° |
| N7 | N8 | C9 | H6 | 0.0° | 89.9° |
| N7 | N8 | C9 | H7 | 120.0° | 150.0° |
| N7 | N8 | C9 | H8 | 120.0° | 30.1° |
| C6 | N5 | C4 | N8 | 0.1° | 0.4° |
| C6 | N5 | C4 | C2 | 178.9° | 180.0° |
| C9 | N8 | C4 | N5 | 178.9° | 179.9° |
| C9 | N8 | C4 | C2 | 0.1° | 0.3° |
| N8 | C9 | H6 | H7 | 120.0° | 120.1° |
| N8 | C9 | H6 | H8 | 120.0° | 120.0° |
| N8 | C9 | H7 | H8 | 120.0° | 120.0° |
| N8 | C4 | N5 | C2 | 179.0° | 179.6° |
| N8 | C4 | C2 | N3 | 167.6° | 135.5° |
| N8 | C4 | C2 | C1 | 74.2° | 104.4° |
| N8 | C4 | C2 | H1 | 48.1° | 15.5° |
| C4 | N8 | C9 | H6 | 179.6° | 89.7° |
| C4 | N8 | C9 | H7 | 60.4° | 30.4° |
| C4 | N8 | C9 | H8 | 59.6° | 150.3° |
| N5 | C4 | C2 | N3 | 13.5° | 45.0° |
| N5 | C4 | C2 | C1 | 104.7° | 75.1° |
| N5 | C4 | C2 | H1 | 133.1° | 165.0° |
| C4 | N5 | C6 | H2 | 179.1° | 180.0° |
| C4 | C2 | N3 | C1 | 119.4° | 120.0° |
| C4 | C2 | N3 | H1 | 118.7° | 119.9° |
| C4 | C2 | C1 | H1 | 122.3° | 120.0° |
| C4 | C2 | C1 | H3 | 180.0° | 60.0° |
| C4 | C2 | C1 | H4 | 60.0° | 59.9° |
| C4 | C2 | C1 | H5 | 60.0° | 180.0° |
| C4 | C2 | N3 | H9 | 180.0° | 64.0° |
| C4 | C2 | N3 | H10 | 60.0° | 60.0° |
| N3 | C2 | C1 | H1 | 122.7° | 120.0° |
| N3 | C2 | C1 | H3 | 65.0° | 60.0° |
| N3 | C2 | C1 | H4 | 55.0° | 180.0° |
| N3 | C2 | C1 | H5 | 175.0° | 60.0° |
| C2 | N3 | H9 | H10 | 120.0° | 124.0° |
| C2 | C1 | H3 | H4 | 120.0° | 120.0° |
| C2 | C1 | H3 | H5 | 120.0° | 120.0° |
| C2 | C1 | H4 | H5 | 120.0° | 120.0° |
| C1 | C2 | N3 | H9 | 60.6° | 176.0° |
| C1 | C2 | N3 | H10 | 179.4° | 60.0° |
| H1 | C2 | C1 | H3 | 57.7° | 180.0° |
| H1 | C2 | C1 | H4 | 177.7° | 60.0° |
| H1 | C2 | C1 | H5 | 62.3° | 60.0° |
| H1 | C2 | N3 | H9 | 61.3° | 56.0° |
| H1 | C2 | N3 | H10 | 58.7° | 180.0° |
| H3 | C1 | H4 | H5 | 120.0° | 120.0° |
| H6 | C9 | H7 | H8 | 120.0° | 119.9° |
