1MZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.35Å | 2.26Å | Aromatic |
| N1 | C5 | sing | 1.37Å | 1.41Å | Aromatic |
| N1 | CM1 | sing | 1.47Å | 1.58Å | |
| C2 | N3 | doub | 1.30Å | 1.37Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| N3 | C4 | sing | 1.34Å | 1.34Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| C4 | C5 | doub | 1.35Å | 2.18Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| CM1 | HM11 | sing | 1.09Å | 1.12Å | |
| CM1 | HM12 | sing | 1.09Å | 1.11Å | |
| CM1 | HM13 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C5 | 34.8° | 107.2° |
| C2 | N1 | CM1 | 161.8° | 126.4° |
| N1 | C2 | N3 | 69.3° | 108.7° |
| N1 | C2 | H2 | 155.0° | 125.6° |
| C5 | N1 | CM1 | 127.1° | 126.4° |
| N1 | C5 | C4 | 35.9° | 106.8° |
| N1 | C5 | H5 | 158.1° | 126.6° |
| N1 | CM1 | HM11 | 161.8° | 109.5° |
| N1 | CM1 | HM12 | 95.3° | 109.5° |
| N1 | CM1 | HM13 | 95.3° | 109.4° |
| N3 | C2 | H2 | 135.7° | 125.7° |
| C2 | N3 | C4 | 109.7° | 109.3° |
| C2 | N3 | HN3 | 126.0° | 125.4° |
| C4 | N3 | HN3 | 124.3° | 125.3° |
| N3 | C4 | C5 | 71.8° | 108.0° |
| N3 | C4 | H4 | 134.4° | 126.0° |
| C5 | C4 | H4 | 153.9° | 126.1° |
| C4 | C5 | H5 | 166.1° | 126.5° |
| HM11 | CM1 | HM12 | 95.2° | 109.5° |
| HM11 | CM1 | HM13 | 95.3° | 109.5° |
| HM12 | CM1 | HM13 | 108.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C5 | CM1 | 178.2° | 179.7° |
| N1 | C2 | N3 | H2 | 179.9° | 179.6° |
| N1 | C2 | N3 | C4 | 0.1° | 0.4° |
| N1 | C2 | N3 | HN3 | 180.0° | 179.8° |
| C2 | N1 | C5 | C4 | 0.5° | 0.3° |
| C2 | N1 | C5 | H5 | 179.6° | 179.8° |
| C2 | N1 | CM1 | HM11 | 180.0° | 149.7° |
| C2 | N1 | CM1 | HM12 | 54.8° | 90.3° |
| C2 | N1 | CM1 | HM13 | 54.7° | 29.7° |
| C5 | N1 | C2 | N3 | 179.5° | 0.4° |
| C5 | N1 | C2 | H2 | 0.3° | 180.0° |
| N1 | C5 | C4 | N3 | 179.6° | 0.0° |
| N1 | C5 | C4 | H5 | 179.8° | 179.9° |
| N1 | C5 | C4 | H4 | 0.4° | 180.0° |
| C5 | N1 | CM1 | HM11 | 176.7° | 30.0° |
| C5 | N1 | CM1 | HM12 | 51.5° | 90.0° |
| C5 | N1 | CM1 | HM13 | 58.0° | 150.0° |
| CM1 | N1 | C2 | N3 | 175.9° | 179.8° |
| CM1 | N1 | C2 | H2 | 4.2° | 0.2° |
| CM1 | N1 | C5 | C4 | 178.8° | 180.0° |
| CM1 | N1 | C5 | H5 | 1.3° | 0.1° |
| N1 | CM1 | HM11 | HM12 | 125.2° | 120.0° |
| N1 | CM1 | HM11 | HM13 | 125.3° | 120.0° |
| N1 | CM1 | HM12 | HM13 | 97.4° | 120.0° |
| C2 | N3 | C4 | HN3 | 179.9° | 179.7° |
| C2 | N3 | C4 | C5 | 0.1° | 0.2° |
| C2 | N3 | C4 | H4 | 179.9° | 179.7° |
| H2 | C2 | N3 | C4 | 179.8° | 180.0° |
| H2 | C2 | N3 | HN3 | 0.1° | 0.2° |
| N3 | C4 | C5 | H4 | 180.0° | 180.0° |
| N3 | C4 | C5 | H5 | 0.6° | 180.0° |
| HN3 | N3 | C4 | C5 | 179.8° | 180.0° |
| HN3 | N3 | C4 | H4 | 0.2° | 0.0° |
| H4 | C4 | C5 | H5 | 179.4° | 0.1° |
| HM11 | CM1 | HM12 | HM13 | 97.4° | 120.0° |
