HKR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | N03 | sing | 1.47Å | 1.47Å | |
| C09 | C10 | sing | 1.53Å | 1.54Å | |
| C02 | N03 | sing | 1.35Å | 1.33Å | Aromatic |
| C02 | C01 | doub | 1.36Å | 1.39Å | Aromatic |
| N03 | C04 | sing | 1.37Å | 1.34Å | Aromatic |
| O07 | C06 | doub | 1.22Å | 1.26Å | |
| C04 | C06 | sing | 1.47Å | 1.54Å | |
| C04 | N05 | doub | 1.32Å | 1.33Å | Aromatic |
| C01 | N05 | sing | 1.33Å | 1.32Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C06 | O08 | sing | 1.35Å | 1.26Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.08Å | 1.08Å | |
| C02 | H7 | sing | 1.08Å | 1.08Å | |
| O08 | H8 | sing | 0.97Å | 0.95Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N03 | C09 | C10 | 113.5° | 109.5° |
| C09 | N03 | C02 | 123.2° | 126.5° |
| C09 | N03 | C04 | 129.3° | 126.4° |
| N03 | C09 | H9 | 108.4° | 109.5° |
| N03 | C09 | H10 | 108.4° | 109.5° |
| C09 | C10 | C11 | 117.4° | 109.5° |
| C09 | C10 | H1 | 107.4° | 109.4° |
| C09 | C10 | H2 | 107.5° | 109.5° |
| C10 | C09 | H9 | 108.4° | 109.4° |
| C10 | C09 | H10 | 108.4° | 109.5° |
| N03 | C02 | C01 | 108.4° | 107.2° |
| C02 | N03 | C04 | 107.5° | 107.1° |
| N03 | C02 | H7 | 125.8° | 126.4° |
| C02 | C01 | N05 | 106.1° | 108.4° |
| C02 | C01 | H6 | 126.9° | 125.8° |
| C01 | C02 | H7 | 125.8° | 126.4° |
| N03 | C04 | C06 | 128.9° | 125.9° |
| N03 | C04 | N05 | 108.4° | 108.3° |
| O07 | C06 | C04 | 123.2° | 120.0° |
| O07 | C06 | O08 | 117.0° | 120.0° |
| C06 | C04 | N05 | 122.7° | 125.9° |
| C04 | C06 | O08 | 119.8° | 120.0° |
| C04 | N05 | C01 | 109.7° | 109.1° |
| N05 | C01 | H6 | 126.9° | 125.8° |
| C11 | C10 | H1 | 107.4° | 109.5° |
| C11 | C10 | H2 | 107.4° | 109.5° |
| C10 | C11 | H3 | 109.5° | 109.5° |
| C10 | C11 | H4 | 109.5° | 109.5° |
| C10 | C11 | H5 | 109.4° | 109.4° |
| C06 | O08 | H8 | 109.5° | 117.0° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H3 | C11 | H4 | 109.5° | 109.5° |
| H3 | C11 | H5 | 109.5° | 109.5° |
| H4 | C11 | H5 | 109.4° | 109.4° |
| H9 | C09 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N03 | C09 | C10 | H9 | 120.6° | 120.0° |
| N03 | C09 | C10 | H10 | 120.6° | 120.0° |
| C09 | N03 | C02 | C04 | 179.6° | 180.0° |
| C09 | N03 | C02 | C01 | 179.5° | 180.0° |
| C09 | N03 | C04 | C06 | 0.7° | 0.0° |
| C09 | N03 | C04 | N05 | 179.2° | 180.0° |
| N03 | C09 | C10 | C11 | 86.4° | 180.0° |
| N03 | C09 | C10 | H1 | 152.4° | 60.0° |
| N03 | C09 | C10 | H2 | 34.7° | 60.0° |
| C09 | N03 | C02 | H7 | 0.5° | 0.0° |
| N03 | C09 | H9 | H10 | 118.1° | 120.0° |
| C10 | C09 | N03 | C02 | 123.3° | 95.0° |
| C10 | C09 | N03 | C04 | 56.2° | 85.0° |
| C09 | C10 | C11 | H1 | 121.1° | 119.9° |
| C09 | C10 | C11 | H2 | 121.2° | 120.0° |
| C09 | C10 | H1 | H2 | 116.4° | 120.0° |
| C09 | C10 | C11 | H3 | 180.0° | 180.0° |
| C09 | C10 | C11 | H4 | 60.0° | 59.9° |
| C09 | C10 | C11 | H5 | 60.0° | 60.0° |
| C10 | C09 | H9 | H10 | 118.1° | 120.0° |
| N03 | C02 | C01 | H7 | 180.0° | 180.0° |
| C02 | N03 | C04 | C06 | 179.8° | 180.0° |
| C02 | N03 | C04 | N05 | 0.4° | 0.0° |
| N03 | C02 | C01 | N05 | 0.2° | 0.0° |
| N03 | C02 | C01 | H6 | 179.8° | 179.7° |
| C02 | N03 | C09 | H9 | 2.7° | 145.1° |
| C02 | N03 | C09 | H10 | 116.1° | 25.0° |
| C01 | C02 | N03 | C04 | 0.1° | 0.0° |
| C02 | C01 | N05 | C04 | 0.4° | 0.1° |
| C02 | C01 | N05 | H6 | 180.0° | 179.7° |
| N03 | C04 | C06 | O07 | 14.4° | 0.0° |
| N03 | C04 | C06 | N05 | 179.8° | 180.0° |
| N03 | C04 | N05 | C01 | 0.5° | 0.1° |
| N03 | C04 | C06 | O08 | 166.3° | 180.0° |
| C04 | N03 | C02 | H7 | 179.9° | 179.9° |
| C04 | N03 | C09 | H9 | 176.8° | 35.0° |
| C04 | N03 | C09 | H10 | 64.4° | 155.0° |
| O07 | C06 | C04 | O08 | 179.3° | 180.0° |
| O07 | C06 | C04 | N05 | 165.8° | 180.0° |
| O07 | C06 | O08 | H8 | 0.0° | 0.0° |
| C06 | C04 | N05 | C01 | 179.7° | 180.0° |
| C04 | C06 | O08 | H8 | 179.3° | 180.0° |
| N05 | C04 | C06 | O08 | 13.5° | 0.0° |
| C04 | N05 | C01 | H6 | 179.6° | 179.7° |
| N05 | C01 | C02 | H7 | 179.8° | 180.0° |
| C11 | C10 | H1 | H2 | 116.4° | 120.0° |
| C10 | C11 | H3 | H4 | 120.0° | 120.0° |
| C10 | C11 | H3 | H5 | 120.0° | 120.0° |
| C10 | C11 | H4 | H5 | 120.0° | 119.9° |
| C11 | C10 | C09 | H9 | 34.2° | 60.1° |
| C11 | C10 | C09 | H10 | 153.0° | 60.0° |
| H1 | C10 | C11 | H3 | 58.8° | 60.1° |
| H1 | C10 | C11 | H4 | 178.9° | 60.0° |
| H1 | C10 | C11 | H5 | 61.2° | 179.9° |
| H1 | C10 | C09 | H9 | 87.0° | 180.0° |
| H1 | C10 | C09 | H10 | 31.8° | 60.0° |
| H2 | C10 | C11 | H3 | 58.9° | 60.0° |
| H2 | C10 | C11 | H4 | 61.2° | 180.0° |
| H2 | C10 | C11 | H5 | 178.9° | 60.0° |
| H2 | C10 | C09 | H9 | 155.3° | 59.9° |
| H2 | C10 | C09 | H10 | 85.9° | 180.0° |
| H3 | C11 | H4 | H5 | 120.0° | 120.0° |
| H6 | C01 | C02 | H7 | 0.2° | 0.4° |
