HMU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.35Å | 1.43Å | |
| N1 | C6 | sing | 1.37Å | 1.40Å | |
| N1 | H1 | sing | 0.97Å | 1.02Å | |
| C2 | O2 | doub | 1.22Å | 1.37Å | |
| C2 | N3 | sing | 1.34Å | 1.44Å | |
| N3 | C4 | sing | 1.35Å | 1.42Å | |
| N3 | H2 | sing | 0.97Å | 1.02Å | |
| C4 | O4 | doub | 1.22Å | 1.26Å | |
| C4 | C5 | sing | 1.42Å | 1.51Å | |
| O3 | CM5 | sing | 1.43Å | 1.40Å | |
| O3 | H3 | sing | 0.97Å | 0.99Å | |
| C5 | CM5 | sing | 1.51Å | 1.57Å | |
| C5 | C6 | doub | 1.35Å | 1.43Å | |
| CM5 | HM51 | sing | 1.09Å | 1.10Å | |
| CM5 | HM52 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.06Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 127.3° | 120.6° |
| C2 | N1 | H1 | 106.0° | 119.7° |
| N1 | C2 | O2 | 119.6° | 119.5° |
| N1 | C2 | N3 | 111.7° | 120.9° |
| C6 | N1 | H1 | 106.0° | 119.7° |
| N1 | C6 | C5 | 121.5° | 119.7° |
| N1 | C6 | H6 | 119.2° | 120.2° |
| O2 | C2 | N3 | 128.7° | 119.6° |
| C2 | N3 | C4 | 124.4° | 120.3° |
| C2 | N3 | H2 | 118.5° | 119.8° |
| C4 | N3 | H2 | 117.1° | 119.8° |
| N3 | C4 | O4 | 123.7° | 120.3° |
| N3 | C4 | C5 | 120.9° | 119.3° |
| O4 | C4 | C5 | 115.2° | 120.3° |
| C4 | C5 | CM5 | 126.3° | 120.4° |
| C4 | C5 | C6 | 114.0° | 119.1° |
| CM5 | O3 | H3 | 109.5° | 106.8° |
| O3 | CM5 | C5 | 113.2° | 109.5° |
| O3 | CM5 | HM51 | 108.5° | 109.5° |
| O3 | CM5 | HM52 | 107.3° | 109.4° |
| CM5 | C5 | C6 | 119.7° | 120.4° |
| C5 | CM5 | HM51 | 108.5° | 109.5° |
| C5 | CM5 | HM52 | 107.3° | 109.4° |
| C5 | C6 | H6 | 119.2° | 120.1° |
| HM51 | CM5 | HM52 | 112.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C6 | H1 | 125.3° | 180.0° |
| N1 | C2 | O2 | N3 | 179.4° | 180.0° |
| N1 | C2 | N3 | C4 | 1.3° | 0.2° |
| N1 | C2 | N3 | H2 | 178.7° | 180.0° |
| C2 | N1 | C6 | C5 | 2.6° | 0.0° |
| C2 | N1 | C6 | H6 | 177.4° | 180.0° |
| C6 | N1 | C2 | O2 | 179.7° | 180.0° |
| C6 | N1 | C2 | N3 | 0.2° | 0.0° |
| N1 | C6 | C5 | C4 | 3.2° | 0.1° |
| N1 | C6 | C5 | CM5 | 177.2° | 180.0° |
| N1 | C6 | C5 | H6 | 180.0° | 179.9° |
| H1 | N1 | C2 | O2 | 55.0° | 0.0° |
| H1 | N1 | C2 | N3 | 125.5° | 180.0° |
| H1 | N1 | C6 | C5 | 127.9° | 180.0° |
| H1 | N1 | C6 | H6 | 52.1° | 0.0° |
| O2 | C2 | N3 | C4 | 178.1° | 179.8° |
| O2 | C2 | N3 | H2 | 1.9° | 0.0° |
| C2 | N3 | C4 | H2 | 180.0° | 179.8° |
| C2 | N3 | C4 | O4 | 175.8° | 180.0° |
| C2 | N3 | C4 | C5 | 0.5° | 0.4° |
| N3 | C4 | O4 | C5 | 176.5° | 179.6° |
| N3 | C4 | C5 | CM5 | 178.7° | 179.8° |
| N3 | C4 | C5 | C6 | 1.8° | 0.4° |
| H2 | N3 | C4 | O4 | 4.2° | 0.2° |
| H2 | N3 | C4 | C5 | 179.5° | 179.8° |
| O4 | C4 | C5 | CM5 | 2.1° | 0.2° |
| O4 | C4 | C5 | C6 | 178.4° | 180.0° |
| C4 | C5 | CM5 | O3 | 41.6° | 179.8° |
| C4 | C5 | CM5 | C6 | 179.5° | 179.8° |
| C4 | C5 | CM5 | HM51 | 162.2° | 59.8° |
| C4 | C5 | CM5 | HM52 | 76.5° | 60.3° |
| C4 | C5 | C6 | H6 | 176.8° | 179.8° |
| O3 | CM5 | C5 | HM51 | 120.5° | 120.1° |
| O3 | CM5 | C5 | HM52 | 118.2° | 119.9° |
| O3 | CM5 | C5 | C6 | 138.9° | 0.0° |
| O3 | CM5 | HM51 | HM52 | 118.3° | 120.0° |
| H3 | O3 | CM5 | C5 | 147.4° | 180.0° |
| H3 | O3 | CM5 | HM51 | 26.8° | 60.0° |
| H3 | O3 | CM5 | HM52 | 94.5° | 60.1° |
| C5 | CM5 | HM51 | HM52 | 118.3° | 120.0° |
| CM5 | C5 | C6 | H6 | 2.8° | 0.0° |
| C6 | C5 | CM5 | HM51 | 18.3° | 120.0° |
| C6 | C5 | CM5 | HM52 | 102.9° | 119.9° |
