GTZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C1 | N1 | doub | 1.30Å | 1.34Å | Aromatic |
| C1 | N5 | sing | 1.35Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | O2 | sing | 1.43Å | 1.44Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.58Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | O4 | sing | 1.43Å | 1.45Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | N5 | sing | 1.47Å | 1.49Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | O6 | sing | 1.43Å | 1.37Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| N1 | NB | sing | 1.29Å | 1.40Å | Aromatic |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| N5 | NA | sing | 1.28Å | 1.36Å | Aromatic |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| NA | NB | doub | 1.29Å | 1.32Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N1 | 127.8° | 128.6° |
| C2 | C1 | N5 | 122.2° | 124.5° |
| C1 | C2 | C3 | 108.6° | 108.2° |
| C1 | C2 | O2 | 111.3° | 109.7° |
| C1 | C2 | H2 | 107.0° | 109.7° |
| N1 | C1 | N5 | 110.0° | 107.0° |
| C1 | N1 | NB | 103.5° | 107.8° |
| C1 | N5 | C5 | 128.4° | 124.6° |
| C1 | N5 | NA | 108.7° | 107.1° |
| C3 | C2 | O2 | 115.7° | 109.7° |
| C3 | C2 | H2 | 106.3° | 109.7° |
| C2 | C3 | C4 | 111.0° | 109.2° |
| C2 | C3 | O3 | 99.6° | 109.5° |
| C2 | C3 | H3 | 111.2° | 109.5° |
| O2 | C2 | H2 | 107.5° | 109.8° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C4 | C3 | O3 | 110.8° | 109.5° |
| C4 | C3 | H3 | 110.8° | 109.5° |
| C3 | C4 | C5 | 106.8° | 109.6° |
| C3 | C4 | O4 | 107.5° | 109.5° |
| C3 | C4 | H4 | 109.6° | 109.5° |
| O3 | C3 | H3 | 113.0° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C5 | C4 | O4 | 111.2° | 109.5° |
| C5 | C4 | H4 | 110.1° | 109.4° |
| C4 | C5 | C6 | 114.4° | 109.6° |
| C4 | C5 | N5 | 105.4° | 108.8° |
| C4 | C5 | H5 | 109.4° | 109.6° |
| O4 | C4 | H4 | 111.4° | 109.4° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C6 | C5 | N5 | 108.1° | 109.7° |
| C6 | C5 | H5 | 109.4° | 109.6° |
| C5 | C6 | O6 | 109.5° | 109.5° |
| C5 | C6 | H61 | 109.5° | 109.5° |
| C5 | C6 | H62 | 109.4° | 109.5° |
| N5 | C5 | H5 | 109.9° | 109.5° |
| C5 | N5 | NA | 122.9° | 128.3° |
| O6 | C6 | H61 | 109.5° | 109.5° |
| O6 | C6 | H62 | 109.4° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| H61 | C6 | H62 | 109.5° | 109.4° |
| N1 | NB | NA | 112.2° | 109.5° |
| N5 | NA | NB | 105.5° | 108.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N1 | N5 | 178.1° | 179.7° |
| C1 | C2 | C3 | O2 | 126.0° | 119.7° |
| C1 | C2 | C3 | H2 | 114.8° | 119.7° |
| C1 | C2 | O2 | H2 | 116.8° | 120.6° |
| C1 | C2 | C3 | C4 | 46.1° | 48.4° |
| C1 | C2 | C3 | O3 | 162.9° | 168.3° |
| C1 | C2 | C3 | H3 | 77.7° | 71.5° |
| C2 | C1 | N5 | C5 | 0.0° | 0.7° |
| C2 | C1 | N1 | NB | 178.9° | 179.9° |
| C1 | C2 | O2 | HO2 | 180.0° | 59.9° |
| C2 | C1 | N5 | NA | 179.1° | 179.9° |
| N1 | C1 | C2 | C3 | 170.5° | 164.3° |
| N1 | C1 | C2 | O2 | 42.0° | 44.6° |
| N1 | C1 | C2 | H2 | 75.1° | 76.1° |
| N1 | C1 | N5 | C5 | 178.2° | 179.5° |
| N1 | C1 | N5 | NA | 0.9° | 0.1° |
| C1 | N1 | NB | NA | 0.5° | 0.2° |
| N5 | C1 | C2 | C3 | 11.6° | 15.4° |
| N5 | C1 | C2 | O2 | 140.1° | 135.1° |
| N5 | C1 | C2 | H2 | 102.8° | 104.2° |
| C1 | N5 | C5 | C4 | 22.6° | 16.8° |
| C1 | N5 | C5 | C6 | 145.4° | 136.7° |
| C1 | N5 | C5 | NA | 179.0° | 179.3° |
| C1 | N5 | C5 | H5 | 95.2° | 103.0° |
| N5 | C1 | N1 | NB | 0.8° | 0.2° |
| C1 | N5 | NA | NB | 0.6° | 0.0° |
| C3 | C2 | O2 | H2 | 118.6° | 120.7° |
| C2 | C3 | C4 | O3 | 109.7° | 119.9° |
| C2 | C3 | C4 | H3 | 124.0° | 119.9° |
| C2 | C3 | O3 | H3 | 118.0° | 120.2° |
| C2 | C3 | C4 | C5 | 71.3° | 69.2° |
| C2 | C3 | C4 | O4 | 48.2° | 50.8° |
| C2 | C3 | C4 | H4 | 169.4° | 170.8° |
| C3 | C2 | O2 | HO2 | 55.4° | 178.7° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.0° |
| O2 | C2 | C3 | C4 | 172.1° | 168.1° |
| O2 | C2 | C3 | O3 | 71.1° | 72.1° |
| O2 | C2 | C3 | H3 | 48.3° | 48.1° |
| H2 | C2 | C3 | C4 | 68.7° | 71.3° |
| H2 | C2 | C3 | O3 | 48.1° | 48.6° |
| H2 | C2 | C3 | H3 | 167.5° | 168.8° |
| H2 | C2 | O2 | HO2 | 63.1° | 60.7° |
| C4 | C3 | O3 | H3 | 125.0° | 120.2° |
| C3 | C4 | C5 | O4 | 117.1° | 120.1° |
| C3 | C4 | C5 | H4 | 119.0° | 120.1° |
| C3 | C4 | O4 | H4 | 120.1° | 120.0° |
| C3 | C4 | C5 | C6 | 172.5° | 170.3° |
| C3 | C4 | C5 | N5 | 53.9° | 50.3° |
| C3 | C4 | C5 | H5 | 64.3° | 69.4° |
| C4 | C3 | O3 | HO3 | 63.0° | 179.7° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
| O3 | C3 | C4 | C5 | 179.0° | 170.9° |
| O3 | C3 | C4 | O4 | 61.5° | 69.0° |
| O3 | C3 | C4 | H4 | 59.7° | 50.9° |
| H3 | C3 | C4 | C5 | 52.8° | 50.7° |
| H3 | C3 | C4 | O4 | 172.2° | 170.8° |
| H3 | C3 | C4 | H4 | 66.6° | 69.3° |
| H3 | C3 | O3 | HO3 | 62.0° | 60.1° |
| C5 | C4 | O4 | H4 | 123.3° | 119.9° |
| C4 | C5 | C6 | N5 | 117.2° | 119.5° |
| C4 | C5 | C6 | H5 | 123.1° | 120.3° |
| C4 | C5 | N5 | H5 | 117.8° | 119.7° |
| C4 | C5 | C6 | O6 | 68.9° | 175.0° |
| C4 | C5 | C6 | H61 | 51.1° | 55.0° |
| C4 | C5 | C6 | H62 | 171.1° | 65.0° |
| C5 | C4 | O4 | HO4 | 63.4° | 179.8° |
| C4 | C5 | N5 | NA | 156.4° | 162.5° |
| O4 | C4 | C5 | C6 | 55.5° | 50.2° |
| O4 | C4 | C5 | N5 | 63.2° | 69.8° |
| O4 | C4 | C5 | H5 | 178.6° | 170.5° |
| H4 | C4 | C5 | C6 | 68.5° | 69.7° |
| H4 | C4 | C5 | N5 | 172.8° | 170.3° |
| H4 | C4 | C5 | H5 | 54.7° | 50.6° |
| H4 | C4 | O4 | HO4 | 59.9° | 60.0° |
| C6 | C5 | N5 | H5 | 119.4° | 120.3° |
| C5 | C6 | O6 | H61 | 120.0° | 120.0° |
| C5 | C6 | O6 | H62 | 120.0° | 120.0° |
| C5 | C6 | H61 | H62 | 120.0° | 120.0° |
| C6 | C5 | N5 | NA | 33.6° | 42.6° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| N5 | C5 | C6 | O6 | 173.9° | 65.5° |
| N5 | C5 | C6 | H61 | 66.1° | 174.5° |
| N5 | C5 | C6 | H62 | 53.9° | 54.5° |
| C5 | N5 | NA | NB | 178.6° | 179.4° |
| H5 | C5 | C6 | O6 | 54.2° | 54.7° |
| H5 | C5 | C6 | H61 | 174.2° | 65.3° |
| H5 | C5 | C6 | H62 | 65.8° | 174.7° |
| H5 | C5 | N5 | NA | 85.8° | 77.7° |
| O6 | C6 | H61 | H62 | 120.0° | 120.0° |
| H61 | C6 | O6 | HO6 | 60.0° | 60.0° |
| H62 | C6 | O6 | HO6 | 60.0° | 60.0° |
| N1 | NB | NA | N5 | 0.0° | 0.1° |
