HQR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.52Å | |
| C02 | N13 | sing | 1.33Å | 1.31Å | Aromatic |
| C02 | C03 | doub | 1.36Å | 1.39Å | Aromatic |
| N13 | C09 | doub | 1.32Å | 1.32Å | Aromatic |
| C07 | C08 | doub | 1.31Å | 1.31Å | |
| C07 | C06 | sing | 1.51Å | 1.52Å | |
| C03 | N04 | sing | 1.35Å | 1.32Å | Aromatic |
| C09 | N04 | sing | 1.37Å | 1.33Å | Aromatic |
| C09 | C10 | sing | 1.47Å | 1.53Å | |
| N04 | C05 | sing | 1.46Å | 1.46Å | |
| C06 | C05 | sing | 1.53Å | 1.53Å | |
| O12 | C10 | doub | 1.22Å | 1.26Å | |
| C10 | O11 | sing | 1.35Å | 1.27Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.08Å | 1.08Å | |
| C08 | H10 | sing | 1.08Å | 1.08Å | |
| C08 | H11 | sing | 1.08Å | 1.08Å | |
| O11 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N13 | 124.9° | 125.8° |
| C01 | C02 | C03 | 128.1° | 125.8° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.4° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| N13 | C02 | C03 | 107.0° | 108.3° |
| C02 | N13 | C09 | 108.8° | 109.1° |
| C02 | C03 | N04 | 106.9° | 107.1° |
| C02 | C03 | H4 | 126.5° | 126.5° |
| N13 | C09 | N04 | 109.4° | 108.2° |
| N13 | C09 | C10 | 122.7° | 125.9° |
| C08 | C07 | C06 | 120.3° | 120.0° |
| C08 | C07 | H9 | 119.9° | 120.0° |
| C07 | C08 | H10 | 120.0° | 120.0° |
| C07 | C08 | H11 | 120.0° | 120.0° |
| C07 | C06 | C05 | 113.4° | 109.5° |
| C07 | C06 | H7 | 108.5° | 109.5° |
| C07 | C06 | H8 | 108.5° | 109.5° |
| C06 | C07 | H9 | 119.8° | 120.0° |
| C03 | N04 | C09 | 108.0° | 107.2° |
| C03 | N04 | C05 | 125.9° | 126.4° |
| N04 | C03 | H4 | 126.6° | 126.4° |
| N04 | C09 | C10 | 127.9° | 125.9° |
| C09 | N04 | C05 | 126.2° | 126.4° |
| C09 | C10 | O12 | 117.3° | 120.0° |
| C09 | C10 | O11 | 121.8° | 120.1° |
| N04 | C05 | C06 | 111.2° | 109.5° |
| N04 | C05 | H5 | 109.0° | 109.5° |
| N04 | C05 | H6 | 109.1° | 109.5° |
| C06 | C05 | H5 | 109.0° | 109.5° |
| C06 | C05 | H6 | 109.0° | 109.4° |
| C05 | C06 | H7 | 108.5° | 109.5° |
| C05 | C06 | H8 | 108.5° | 109.5° |
| O12 | C10 | O11 | 120.9° | 120.0° |
| C10 | O11 | H12 | 109.5° | 117.1° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.4° | 109.5° |
| H5 | C05 | H6 | 109.5° | 109.5° |
| H7 | C06 | H8 | 109.5° | 109.5° |
| H10 | C08 | H11 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N13 | C03 | 179.7° | 179.7° |
| C01 | C02 | N13 | C09 | 179.9° | 179.8° |
| C01 | C02 | C03 | N04 | 179.9° | 180.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 119.9° | 120.0° |
| C01 | C02 | C03 | H4 | 0.1° | 0.0° |
| N13 | C02 | C03 | N04 | 0.2° | 0.3° |
| C02 | N13 | C09 | N04 | 0.5° | 0.5° |
| C02 | N13 | C09 | C10 | 179.5° | 179.8° |
| N13 | C02 | C01 | H1 | 0.0° | 89.9° |
| N13 | C02 | C01 | H2 | 120.0° | 150.1° |
| N13 | C02 | C01 | H3 | 120.0° | 30.1° |
| N13 | C02 | C03 | H4 | 179.8° | 179.7° |
| C03 | C02 | N13 | C09 | 0.4° | 0.5° |
| C02 | C03 | N04 | H4 | 180.0° | 179.9° |
| C02 | C03 | N04 | C09 | 0.1° | 0.0° |
| C02 | C03 | N04 | C05 | 180.0° | 180.0° |
| C03 | C02 | C01 | H1 | 179.6° | 89.7° |
| C03 | C02 | C01 | H2 | 60.3° | 30.3° |
| C03 | C02 | C01 | H3 | 59.6° | 150.3° |
| N13 | C09 | N04 | C03 | 0.4° | 0.3° |
| N13 | C09 | N04 | C10 | 180.0° | 179.7° |
| N13 | C09 | N04 | C05 | 179.8° | 179.7° |
| N13 | C09 | C10 | O12 | 0.1° | 179.7° |
| N13 | C09 | C10 | O11 | 179.2° | 0.4° |
| C08 | C07 | C06 | H9 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 91.6° | 125.0° |
| C08 | C07 | C06 | H7 | 29.0° | 5.0° |
| C08 | C07 | C06 | H8 | 147.9° | 115.0° |
| C07 | C08 | H10 | H11 | 180.0° | 180.0° |
| C07 | C06 | C05 | N04 | 33.2° | 180.0° |
| C07 | C06 | C05 | H7 | 120.6° | 120.0° |
| C07 | C06 | C05 | H8 | 120.6° | 120.0° |
| C07 | C06 | C05 | H5 | 153.5° | 60.0° |
| C07 | C06 | C05 | H6 | 87.1° | 60.0° |
| C07 | C06 | H7 | H8 | 118.2° | 120.0° |
| C06 | C07 | C08 | H10 | 180.0° | 0.0° |
| C06 | C07 | C08 | H11 | 0.0° | 180.0° |
| C03 | N04 | C09 | C05 | 179.9° | 180.0° |
| C03 | N04 | C09 | C10 | 179.6° | 180.0° |
| C03 | N04 | C05 | C06 | 79.2° | 95.0° |
| C03 | N04 | C05 | H5 | 41.1° | 25.0° |
| C03 | N04 | C05 | H6 | 160.6° | 145.0° |
| C09 | N04 | C05 | C06 | 101.0° | 85.0° |
| N04 | C09 | C10 | O12 | 179.9° | 0.0° |
| N04 | C09 | C10 | O11 | 0.8° | 180.0° |
| C09 | N04 | C03 | H4 | 179.9° | 180.0° |
| C09 | N04 | C05 | H5 | 138.8° | 155.0° |
| C09 | N04 | C05 | H6 | 19.3° | 35.0° |
| C10 | C09 | N04 | C05 | 0.3° | 0.0° |
| C09 | C10 | O12 | O11 | 179.4° | 180.0° |
| C09 | C10 | O11 | H12 | 179.3° | 180.0° |
| N04 | C05 | C06 | H5 | 120.3° | 120.0° |
| N04 | C05 | C06 | H6 | 120.3° | 120.0° |
| C05 | N04 | C03 | H4 | 0.0° | 0.1° |
| N04 | C05 | H5 | H6 | 119.2° | 120.0° |
| N04 | C05 | C06 | H7 | 153.8° | 60.0° |
| N04 | C05 | C06 | H8 | 87.4° | 60.0° |
| C06 | C05 | H5 | H6 | 119.2° | 119.9° |
| C05 | C06 | H7 | H8 | 118.2° | 120.0° |
| C05 | C06 | C07 | H9 | 88.4° | 55.0° |
| O12 | C10 | O11 | H12 | 0.0° | 0.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H5 | C05 | C06 | H7 | 86.0° | 180.0° |
| H5 | C05 | C06 | H8 | 32.9° | 60.0° |
| H6 | C05 | C06 | H7 | 33.5° | 60.0° |
| H6 | C05 | C06 | H8 | 152.4° | 180.0° |
| H7 | C06 | C07 | H9 | 151.0° | 175.0° |
| H8 | C06 | C07 | H9 | 32.1° | 64.9° |
| H9 | C07 | C08 | H10 | 0.0° | 180.0° |
| H9 | C07 | C08 | H11 | 180.0° | 0.0° |
