GTL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | doub | 1.29Å | 1.33Å | |
| C1 | C2 | sing | 1.51Å | 1.54Å | |
| C1 | N5 | sing | 1.39Å | 1.41Å | |
| N1 | O7 | sing | 1.42Å | 1.39Å | |
| C2 | O2 | sing | 1.43Å | 1.40Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | H2 | sing | 1.09Å | 1.11Å | |
| N5 | C5 | sing | 1.47Å | 1.47Å | |
| N5 | H5 | sing | 0.97Å | 1.02Å | |
| O7 | H7 | sing | 0.97Å | 0.95Å | |
| O2 | HA | sing | 0.97Å | 0.95Å | |
| C3 | O3 | sing | 1.43Å | 1.42Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| O3 | HC | sing | 0.97Å | 0.95Å | |
| C4 | O4 | sing | 1.43Å | 1.41Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C4 | H4 | sing | 1.09Å | 1.12Å | |
| O4 | HD | sing | 0.97Å | 0.95Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C5 | HB | sing | 1.09Å | 1.12Å | |
| C6 | O6 | sing | 1.43Å | 1.41Å | |
| C6 | H6C1 | sing | 1.09Å | 1.12Å | |
| C6 | H6C2 | sing | 1.09Å | 1.12Å | |
| O6 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 115.8° | 121.2° |
| N1 | C1 | N5 | 118.6° | 121.4° |
| C1 | N1 | O7 | 114.8° | 120.1° |
| C2 | C1 | N5 | 125.6° | 117.4° |
| C1 | C2 | O2 | 108.4° | 109.7° |
| C1 | C2 | C3 | 108.3° | 108.4° |
| C1 | C2 | H2 | 111.0° | 109.7° |
| C1 | N5 | C5 | 119.8° | 117.6° |
| C1 | N5 | H5 | 120.1° | 121.1° |
| N1 | O7 | H7 | 114.8° | 106.8° |
| O2 | C2 | C3 | 106.9° | 109.7° |
| O2 | C2 | H2 | 111.0° | 109.7° |
| C2 | O2 | HA | 108.3° | 106.8° |
| C3 | C2 | H2 | 111.1° | 109.7° |
| C2 | C3 | O3 | 107.0° | 109.5° |
| C2 | C3 | C4 | 113.6° | 109.4° |
| C2 | C3 | H3 | 108.7° | 109.5° |
| C5 | N5 | H5 | 120.1° | 121.3° |
| N5 | C5 | C4 | 109.9° | 108.9° |
| N5 | C5 | C6 | 107.3° | 109.6° |
| N5 | C5 | HB | 107.9° | 109.6° |
| O3 | C3 | C4 | 110.0° | 109.5° |
| O3 | C3 | H3 | 108.7° | 109.5° |
| C3 | O3 | HC | 107.0° | 106.8° |
| C4 | C3 | H3 | 108.7° | 109.4° |
| C3 | C4 | O4 | 105.6° | 109.5° |
| C3 | C4 | C5 | 106.8° | 109.5° |
| C3 | C4 | H4 | 110.9° | 109.5° |
| O4 | C4 | C5 | 111.5° | 109.2° |
| O4 | C4 | H4 | 110.9° | 109.5° |
| C4 | O4 | HD | 105.6° | 106.8° |
| C5 | C4 | H4 | 110.9° | 109.6° |
| C4 | C5 | C6 | 115.6° | 109.6° |
| C4 | C5 | HB | 107.9° | 109.5° |
| C6 | C5 | HB | 107.9° | 109.6° |
| C5 | C6 | O6 | 110.8° | 109.5° |
| C5 | C6 | H6C1 | 111.7° | 109.4° |
| C5 | C6 | H6C2 | 111.7° | 109.5° |
| O6 | C6 | H6C1 | 111.7° | 109.5° |
| O6 | C6 | H6C2 | 111.7° | 109.5° |
| C6 | O6 | H6 | 110.8° | 106.8° |
| H6C1 | C6 | H6C2 | 98.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | N5 | 177.7° | 179.9° |
| N1 | C1 | C2 | O2 | 52.2° | 12.8° |
| N1 | C1 | C2 | C3 | 167.9° | 132.6° |
| N1 | C1 | C2 | H2 | 69.9° | 107.7° |
| N1 | C1 | N5 | C5 | 170.3° | 133.6° |
| N1 | C1 | N5 | H5 | 9.6° | 46.4° |
| C1 | N1 | O7 | H7 | 180.0° | 180.0° |
| C2 | C1 | N1 | O7 | 164.7° | 6.1° |
| C1 | C2 | O2 | C3 | 116.5° | 119.0° |
| C1 | C2 | O2 | H2 | 122.2° | 120.5° |
| C1 | C2 | C3 | H2 | 122.2° | 119.7° |
| C2 | C1 | N5 | C5 | 12.0° | 46.5° |
| C2 | C1 | N5 | H5 | 168.0° | 133.6° |
| C1 | C2 | O2 | HA | 180.0° | 174.0° |
| C1 | C2 | C3 | O3 | 163.3° | 174.8° |
| C1 | C2 | C3 | C4 | 41.7° | 54.7° |
| C1 | C2 | C3 | H3 | 79.5° | 65.2° |
| N5 | C1 | N1 | O7 | 13.1° | 173.8° |
| N5 | C1 | C2 | O2 | 130.1° | 167.2° |
| N5 | C1 | C2 | C3 | 14.5° | 47.4° |
| N5 | C1 | C2 | H2 | 107.7° | 72.3° |
| C1 | N5 | C5 | H5 | 180.0° | 179.9° |
| C1 | N5 | C5 | C4 | 34.4° | 49.4° |
| C1 | N5 | C5 | C6 | 160.8° | 169.3° |
| C1 | N5 | C5 | HB | 83.1° | 70.4° |
| O2 | C2 | C3 | H2 | 121.2° | 120.6° |
| O2 | C2 | C3 | O3 | 80.1° | 65.5° |
| O2 | C2 | C3 | C4 | 158.2° | 174.5° |
| O2 | C2 | C3 | H3 | 37.1° | 54.6° |
| C3 | C2 | O2 | HA | 63.5° | 67.1° |
| C2 | C3 | O3 | C4 | 123.8° | 120.0° |
| C2 | C3 | O3 | H3 | 117.2° | 120.0° |
| C2 | C3 | C4 | H3 | 121.2° | 119.9° |
| C2 | C3 | O3 | HC | 180.0° | 60.0° |
| C2 | C3 | C4 | O4 | 52.6° | 57.5° |
| C2 | C3 | C4 | C5 | 66.2° | 62.2° |
| C2 | C3 | C4 | H4 | 172.8° | 177.5° |
| H2 | C2 | O2 | HA | 57.8° | 53.5° |
| H2 | C2 | C3 | O3 | 41.1° | 55.1° |
| H2 | C2 | C3 | C4 | 80.5° | 65.0° |
| H2 | C2 | C3 | H3 | 158.3° | 175.1° |
| N5 | C5 | C4 | C3 | 59.2° | 56.7° |
| N5 | C5 | C4 | O4 | 55.7° | 63.2° |
| N5 | C5 | C4 | C6 | 121.6° | 119.9° |
| N5 | C5 | C4 | HB | 117.4° | 119.9° |
| N5 | C5 | C4 | H4 | 179.9° | 176.8° |
| N5 | C5 | C6 | HB | 116.1° | 120.3° |
| N5 | C5 | C6 | O6 | 38.4° | 65.3° |
| N5 | C5 | C6 | H6C1 | 163.6° | 54.7° |
| N5 | C5 | C6 | H6C2 | 86.9° | 174.7° |
| H5 | N5 | C5 | C4 | 145.7° | 130.7° |
| H5 | N5 | C5 | C6 | 19.2° | 10.8° |
| H5 | N5 | C5 | HB | 96.9° | 109.5° |
| O3 | C3 | C4 | H3 | 118.9° | 120.1° |
| O3 | C3 | C4 | O4 | 67.3° | 62.5° |
| O3 | C3 | C4 | C5 | 173.9° | 177.8° |
| O3 | C3 | C4 | H4 | 52.9° | 57.5° |
| C4 | C3 | O3 | HC | 56.2° | 180.0° |
| C3 | C4 | O4 | C5 | 115.7° | 119.9° |
| C3 | C4 | O4 | H4 | 120.2° | 120.0° |
| C3 | C4 | C5 | H4 | 121.0° | 120.1° |
| C3 | C4 | O4 | HD | 180.0° | 60.0° |
| C3 | C4 | C5 | C6 | 179.2° | 176.6° |
| C3 | C4 | C5 | HB | 58.3° | 63.2° |
| H3 | C3 | O3 | HC | 62.8° | 60.0° |
| H3 | C3 | C4 | O4 | 173.8° | 177.5° |
| H3 | C3 | C4 | C5 | 55.0° | 57.7° |
| H3 | C3 | C4 | H4 | 66.0° | 62.5° |
| O4 | C4 | C5 | H4 | 124.1° | 119.9° |
| O4 | C4 | C5 | C6 | 65.9° | 56.7° |
| O4 | C4 | C5 | HB | 173.2° | 176.9° |
| C5 | C4 | O4 | HD | 64.3° | 179.9° |
| C4 | C5 | C6 | HB | 121.0° | 120.2° |
| C4 | C5 | C6 | O6 | 84.5° | 175.3° |
| C4 | C5 | C6 | H6C1 | 40.7° | 64.7° |
| C4 | C5 | C6 | H6C2 | 150.2° | 55.2° |
| H4 | C4 | O4 | HD | 59.8° | 60.0° |
| H4 | C4 | C5 | C6 | 58.3° | 63.3° |
| H4 | C4 | C5 | HB | 62.7° | 57.0° |
| C5 | C6 | O6 | H6C1 | 125.3° | 120.0° |
| C5 | C6 | O6 | H6C2 | 125.3° | 120.0° |
| C5 | C6 | H6C1 | H6C2 | 117.6° | 120.0° |
| C5 | C6 | O6 | H6 | 180.0° | 179.9° |
| HB | C5 | C6 | O6 | 154.5° | 55.0° |
| HB | C5 | C6 | H6C1 | 80.3° | 175.0° |
| HB | C5 | C6 | H6C2 | 29.2° | 65.0° |
| O6 | C6 | H6C1 | H6C2 | 117.6° | 120.0° |
| H6C1 | C6 | O6 | H6 | 54.7° | 60.0° |
| H6C2 | C6 | O6 | H6 | 54.8° | 60.0° |
