HKU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C09 | sing | 1.53Å | 1.53Å | |
| C02 | C01 | doub | 1.36Å | 1.39Å | Aromatic |
| C02 | N03 | sing | 1.35Å | 1.32Å | Aromatic |
| C01 | N05 | sing | 1.33Å | 1.32Å | Aromatic |
| C11 | C09 | sing | 1.53Å | 1.53Å | |
| C09 | N03 | sing | 1.47Å | 1.46Å | |
| N03 | C04 | sing | 1.37Å | 1.33Å | Aromatic |
| N05 | C04 | doub | 1.32Å | 1.32Å | Aromatic |
| C04 | C06 | sing | 1.47Å | 1.52Å | |
| C06 | O08 | doub | 1.21Å | 1.26Å | |
| C06 | O07 | sing | 1.35Å | 1.26Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.08Å | 1.08Å | |
| C02 | H8 | sing | 1.08Å | 1.08Å | |
| O07 | H9 | sing | 0.97Å | 0.95Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C09 | C11 | 111.6° | 109.5° |
| C10 | C09 | N03 | 108.8° | 109.5° |
| C09 | C10 | H1 | 109.5° | 109.5° |
| C09 | C10 | H2 | 109.5° | 109.5° |
| C09 | C10 | H3 | 109.5° | 109.5° |
| C10 | C09 | H10 | 108.3° | 109.5° |
| C01 | C02 | N03 | 107.8° | 107.1° |
| C02 | C01 | N05 | 105.9° | 108.3° |
| C02 | C01 | H7 | 127.1° | 125.8° |
| C01 | C02 | H8 | 126.1° | 126.4° |
| C02 | N03 | C09 | 124.2° | 126.4° |
| C02 | N03 | C04 | 107.7° | 107.1° |
| N03 | C02 | H8 | 126.1° | 126.5° |
| C01 | N05 | C04 | 109.4° | 109.1° |
| N05 | C01 | H7 | 127.0° | 125.8° |
| C11 | C09 | N03 | 110.5° | 109.5° |
| C09 | C11 | H4 | 109.5° | 109.4° |
| C09 | C11 | H5 | 109.5° | 109.4° |
| C09 | C11 | H6 | 109.5° | 109.4° |
| C11 | C09 | H10 | 108.4° | 109.5° |
| C09 | N03 | C04 | 128.1° | 126.4° |
| N03 | C09 | H10 | 109.2° | 109.5° |
| N03 | C04 | N05 | 109.2° | 108.3° |
| N03 | C04 | C06 | 128.4° | 125.9° |
| N05 | C04 | C06 | 122.4° | 125.9° |
| C04 | C06 | O08 | 121.9° | 120.0° |
| C04 | C06 | O07 | 117.5° | 120.0° |
| O08 | C06 | O07 | 120.6° | 120.0° |
| C06 | O07 | H9 | 109.5° | 117.0° |
| H1 | C10 | H2 | 109.4° | 109.5° |
| H1 | C10 | H3 | 109.5° | 109.5° |
| H2 | C10 | H3 | 109.5° | 109.4° |
| H4 | C11 | H5 | 109.4° | 109.5° |
| H4 | C11 | H6 | 109.4° | 109.5° |
| H5 | C11 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C09 | N03 | C02 | 20.6° | 60.0° |
| C10 | C09 | C11 | N03 | 121.2° | 120.0° |
| C10 | C09 | C11 | H10 | 119.2° | 120.0° |
| C10 | C09 | N03 | H10 | 118.0° | 120.0° |
| C10 | C09 | N03 | C04 | 158.8° | 120.0° |
| C09 | C10 | H1 | H2 | 120.0° | 120.0° |
| C09 | C10 | H1 | H3 | 120.0° | 120.0° |
| C09 | C10 | H2 | H3 | 120.0° | 120.0° |
| C10 | C09 | C11 | H4 | 180.0° | 60.0° |
| C10 | C09 | C11 | H5 | 60.0° | 180.0° |
| C10 | C09 | C11 | H6 | 60.0° | 60.0° |
| C01 | C02 | N03 | H8 | 180.0° | 179.9° |
| C02 | C01 | N05 | H7 | 180.0° | 179.8° |
| C01 | C02 | N03 | C09 | 179.6° | 180.0° |
| C01 | C02 | N03 | C04 | 0.1° | 0.0° |
| C02 | C01 | N05 | C04 | 0.7° | 0.0° |
| N03 | C02 | C01 | N05 | 0.4° | 0.0° |
| C02 | N03 | C09 | C11 | 102.3° | 60.0° |
| C02 | N03 | C09 | C04 | 179.4° | 180.0° |
| C02 | N03 | C04 | N05 | 0.6° | 0.0° |
| C02 | N03 | C04 | C06 | 179.8° | 180.0° |
| N03 | C02 | C01 | H7 | 179.7° | 179.8° |
| C02 | N03 | C09 | H10 | 138.6° | 180.0° |
| C01 | N05 | C04 | N03 | 0.8° | 0.0° |
| C01 | N05 | C04 | C06 | 179.9° | 180.0° |
| N05 | C01 | C02 | H8 | 179.7° | 179.9° |
| C11 | C09 | N03 | H10 | 119.1° | 120.0° |
| C11 | C09 | N03 | C04 | 78.3° | 120.0° |
| C11 | C09 | C10 | H1 | 180.0° | 60.0° |
| C11 | C09 | C10 | H2 | 60.0° | 180.0° |
| C11 | C09 | C10 | H3 | 60.0° | 60.0° |
| C09 | C11 | H4 | H5 | 120.0° | 119.9° |
| C09 | C11 | H4 | H6 | 120.0° | 120.0° |
| C09 | C11 | H5 | H6 | 120.0° | 120.0° |
| C09 | N03 | C04 | N05 | 180.0° | 180.0° |
| C09 | N03 | C04 | C06 | 0.7° | 0.0° |
| N03 | C09 | C10 | H1 | 57.8° | 180.0° |
| N03 | C09 | C10 | H2 | 177.8° | 60.0° |
| N03 | C09 | C10 | H3 | 62.2° | 60.0° |
| N03 | C09 | C11 | H4 | 58.8° | 60.0° |
| N03 | C09 | C11 | H5 | 61.2° | 60.0° |
| N03 | C09 | C11 | H6 | 178.8° | 180.0° |
| C09 | N03 | C02 | H8 | 0.4° | 0.1° |
| N03 | C04 | N05 | C06 | 179.3° | 180.0° |
| N03 | C04 | C06 | O08 | 1.8° | 0.1° |
| N03 | C04 | C06 | O07 | 178.4° | 180.0° |
| C04 | N03 | C02 | H8 | 179.9° | 179.9° |
| C04 | N03 | C09 | H10 | 40.8° | 0.0° |
| N05 | C04 | C06 | O08 | 179.1° | 179.9° |
| N05 | C04 | C06 | O07 | 0.8° | 0.0° |
| C04 | N05 | C01 | H7 | 179.3° | 179.8° |
| C04 | C06 | O08 | O07 | 179.8° | 179.9° |
| C04 | C06 | O07 | H9 | 179.8° | 180.0° |
| O08 | C06 | O07 | H9 | 0.0° | 0.1° |
| H1 | C10 | H2 | H3 | 120.0° | 120.0° |
| H1 | C10 | C09 | H10 | 60.8° | 60.0° |
| H2 | C10 | C09 | H10 | 59.2° | 60.0° |
| H3 | C10 | C09 | H10 | 179.2° | 180.0° |
| H4 | C11 | H5 | H6 | 119.9° | 120.1° |
| H4 | C11 | C09 | H10 | 60.8° | 180.0° |
| H5 | C11 | C09 | H10 | 179.2° | 60.0° |
| H6 | C11 | C09 | H10 | 59.1° | 60.0° |
| H7 | C01 | C02 | H8 | 0.3° | 0.3° |
