HL3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C09 | sing | 1.53Å | 1.53Å | |
| C09 | N03 | sing | 1.46Å | 1.45Å | |
| C09 | C10 | sing | 1.53Å | 1.53Å | |
| O08 | C06 | doub | 1.22Å | 1.27Å | |
| N03 | C02 | sing | 1.35Å | 1.33Å | Aromatic |
| N03 | C04 | sing | 1.37Å | 1.33Å | Aromatic |
| C02 | C01 | doub | 1.36Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C04 | C06 | sing | 1.47Å | 1.53Å | |
| C04 | N05 | doub | 1.32Å | 1.32Å | Aromatic |
| C06 | O07 | sing | 1.35Å | 1.26Å | |
| C01 | N05 | sing | 1.33Å | 1.32Å | Aromatic |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| O07 | H3 | sing | 0.97Å | 0.95Å | |
| C09 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C09 | N03 | 109.4° | 109.5° |
| C12 | C09 | C10 | 109.3° | 109.4° |
| C12 | C09 | H4 | 109.1° | 109.4° |
| C09 | C12 | H10 | 109.5° | 109.4° |
| C09 | C12 | H11 | 109.5° | 109.5° |
| C09 | C12 | H12 | 109.5° | 109.5° |
| N03 | C09 | C10 | 109.9° | 109.5° |
| C09 | N03 | C02 | 126.1° | 126.4° |
| C09 | N03 | C04 | 126.0° | 126.4° |
| N03 | C09 | H4 | 110.1° | 109.5° |
| C09 | C10 | C11 | 114.6° | 109.5° |
| C10 | C09 | H4 | 109.1° | 109.4° |
| C09 | C10 | H5 | 108.2° | 109.4° |
| C09 | C10 | H6 | 108.2° | 109.5° |
| O08 | C06 | C04 | 121.4° | 120.0° |
| O08 | C06 | O07 | 120.1° | 120.0° |
| C02 | N03 | C04 | 107.9° | 107.2° |
| N03 | C02 | C01 | 107.4° | 107.1° |
| N03 | C02 | H2 | 126.3° | 126.4° |
| N03 | C04 | C06 | 126.6° | 125.9° |
| N03 | C04 | N05 | 109.4° | 108.2° |
| C02 | C01 | N05 | 106.7° | 108.4° |
| C02 | C01 | H1 | 126.6° | 125.8° |
| C01 | C02 | H2 | 126.3° | 126.4° |
| C11 | C10 | H5 | 108.2° | 109.5° |
| C11 | C10 | H6 | 108.1° | 109.5° |
| C10 | C11 | H7 | 109.5° | 109.5° |
| C10 | C11 | H8 | 109.5° | 109.5° |
| C10 | C11 | H9 | 109.5° | 109.5° |
| C06 | C04 | N05 | 124.0° | 125.9° |
| C04 | C06 | O07 | 118.5° | 120.0° |
| C04 | N05 | C01 | 108.6° | 109.1° |
| C06 | O07 | H3 | 109.5° | 117.0° |
| N05 | C01 | H1 | 126.7° | 125.8° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H7 | C11 | H8 | 109.5° | 109.5° |
| H7 | C11 | H9 | 109.4° | 109.4° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| H10 | C12 | H11 | 109.5° | 109.4° |
| H10 | C12 | H12 | 109.4° | 109.5° |
| H11 | C12 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C09 | N03 | C10 | 120.0° | 120.0° |
| C12 | C09 | N03 | H4 | 119.8° | 120.0° |
| C12 | C09 | C10 | H4 | 119.2° | 119.9° |
| C12 | C09 | N03 | C02 | 44.2° | 60.0° |
| C12 | C09 | N03 | C04 | 136.4° | 120.0° |
| C12 | C09 | C10 | C11 | 176.9° | 65.0° |
| C12 | C09 | C10 | H5 | 62.3° | 175.0° |
| C12 | C09 | C10 | H6 | 56.2° | 55.0° |
| C09 | C12 | H10 | H11 | 120.0° | 120.0° |
| C09 | C12 | H10 | H12 | 120.0° | 120.0° |
| C09 | C12 | H11 | H12 | 120.0° | 120.0° |
| N03 | C09 | C10 | H4 | 120.8° | 120.1° |
| C09 | N03 | C02 | C04 | 179.6° | 180.0° |
| C09 | N03 | C02 | C01 | 179.7° | 180.0° |
| N03 | C09 | C10 | C11 | 63.0° | 175.0° |
| C09 | N03 | C04 | C06 | 1.0° | 0.1° |
| C09 | N03 | C04 | N05 | 179.6° | 180.0° |
| C09 | N03 | C02 | H2 | 0.3° | 0.0° |
| N03 | C09 | C10 | H5 | 57.7° | 55.0° |
| N03 | C09 | C10 | H6 | 176.3° | 65.0° |
| N03 | C09 | C12 | H10 | 180.0° | 60.0° |
| N03 | C09 | C12 | H11 | 60.0° | 180.0° |
| N03 | C09 | C12 | H12 | 60.0° | 60.0° |
| C10 | C09 | N03 | C02 | 75.8° | 60.0° |
| C10 | C09 | N03 | C04 | 103.7° | 120.0° |
| C09 | C10 | C11 | H5 | 120.8° | 120.0° |
| C09 | C10 | C11 | H6 | 120.8° | 120.0° |
| C09 | C10 | H5 | H6 | 117.7° | 120.0° |
| C09 | C10 | C11 | H7 | 180.0° | 60.0° |
| C09 | C10 | C11 | H8 | 60.0° | 180.0° |
| C09 | C10 | C11 | H9 | 60.0° | 60.0° |
| C10 | C09 | C12 | H10 | 59.6° | 179.9° |
| C10 | C09 | C12 | H11 | 60.4° | 60.0° |
| C10 | C09 | C12 | H12 | 179.6° | 60.0° |
| O08 | C06 | C04 | N03 | 19.6° | 0.1° |
| O08 | C06 | C04 | O07 | 179.4° | 179.9° |
| O08 | C06 | C04 | N05 | 159.7° | 180.0° |
| O08 | C06 | O07 | H3 | 0.0° | 0.1° |
| N03 | C02 | C01 | H2 | 180.0° | 180.0° |
| C02 | N03 | C04 | C06 | 179.5° | 179.9° |
| C02 | N03 | C04 | N05 | 0.1° | 0.0° |
| N03 | C02 | C01 | N05 | 0.2° | 0.0° |
| N03 | C02 | C01 | H1 | 179.8° | 179.7° |
| C02 | N03 | C09 | H4 | 164.0° | 180.0° |
| C04 | N03 | C02 | C01 | 0.2° | 0.0° |
| N03 | C04 | C06 | N05 | 179.3° | 179.9° |
| N03 | C04 | C06 | O07 | 161.0° | 180.0° |
| N03 | C04 | N05 | C01 | 0.0° | 0.0° |
| C04 | N03 | C02 | H2 | 179.8° | 180.0° |
| C04 | N03 | C09 | H4 | 16.5° | 0.0° |
| C02 | C01 | N05 | C04 | 0.2° | 0.0° |
| C02 | C01 | N05 | H1 | 180.0° | 179.7° |
| C11 | C10 | C09 | H4 | 57.8° | 54.9° |
| C11 | C10 | H5 | H6 | 117.6° | 120.0° |
| C10 | C11 | H7 | H8 | 120.0° | 120.0° |
| C10 | C11 | H7 | H9 | 120.0° | 120.0° |
| C10 | C11 | H8 | H9 | 120.0° | 120.0° |
| C06 | C04 | N05 | C01 | 179.3° | 179.9° |
| C04 | C06 | O07 | H3 | 179.4° | 180.0° |
| N05 | C04 | C06 | O07 | 19.7° | 0.1° |
| C04 | N05 | C01 | H1 | 179.9° | 179.7° |
| N05 | C01 | C02 | H2 | 179.8° | 180.0° |
| H1 | C01 | C02 | H2 | 0.2° | 0.3° |
| H4 | C09 | C10 | H5 | 178.6° | 65.1° |
| H4 | C09 | C10 | H6 | 62.9° | 175.0° |
| H4 | C09 | C12 | H10 | 59.5° | 60.0° |
| H4 | C09 | C12 | H11 | 179.5° | 59.9° |
| H4 | C09 | C12 | H12 | 60.5° | 179.9° |
| H5 | C10 | C11 | H7 | 59.2° | 60.0° |
| H5 | C10 | C11 | H8 | 179.2° | 60.0° |
| H5 | C10 | C11 | H9 | 60.8° | 180.0° |
| H6 | C10 | C11 | H7 | 59.3° | 180.0° |
| H6 | C10 | C11 | H8 | 60.7° | 60.0° |
| H6 | C10 | C11 | H9 | 179.2° | 60.0° |
| H7 | C11 | H8 | H9 | 120.0° | 120.0° |
| H10 | C12 | H11 | H12 | 120.0° | 120.0° |
