S76
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C2 | doub | 1.22Å | 1.23Å | |
| C2 | N3 | sing | 1.35Å | 1.37Å | |
| C2 | N1 | sing | 1.35Å | 1.37Å | |
| N3 | C4 | sing | 1.35Å | 1.39Å | |
| C4 | O4 | doub | 1.22Å | 1.25Å | |
| C4 | C5 | sing | 1.40Å | 1.43Å | |
| C5 | C6 | doub | 1.37Å | 1.37Å | |
| N1 | C6 | sing | 1.37Å | 1.42Å | |
| C6 | N6 | sing | 1.37Å | 1.35Å | |
| N6 | C7 | sing | 1.46Å | 1.45Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N6 | H6 | sing | 0.97Å | 1.00Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C7 | H73C | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C2 | N3 | 121.9° | 119.5° |
| O2 | C2 | N1 | 121.7° | 119.5° |
| N3 | C2 | N1 | 116.1° | 121.0° |
| C2 | N3 | C4 | 126.3° | 120.5° |
| C2 | N3 | H3 | 116.8° | 119.7° |
| C2 | N1 | C6 | 121.6° | 120.4° |
| C2 | N1 | H1 | 119.2° | 119.8° |
| N3 | C4 | O4 | 118.8° | 120.1° |
| N3 | C4 | C5 | 115.5° | 119.6° |
| C4 | N3 | H3 | 116.8° | 119.8° |
| O4 | C4 | C5 | 125.4° | 120.2° |
| C4 | C5 | C6 | 120.3° | 119.1° |
| C4 | C5 | H5 | 119.8° | 120.5° |
| C5 | C6 | N1 | 119.9° | 119.4° |
| C5 | C6 | N6 | 123.7° | 120.3° |
| C6 | C5 | H5 | 119.8° | 120.4° |
| N1 | C6 | N6 | 116.1° | 120.3° |
| C6 | N1 | H1 | 119.2° | 119.8° |
| C6 | N6 | C7 | 123.8° | 120.0° |
| C6 | N6 | H6 | 105.7° | 120.0° |
| C7 | N6 | H6 | 105.8° | 120.0° |
| N6 | C7 | H71C | 109.5° | 109.5° |
| N6 | C7 | H72C | 109.5° | 109.5° |
| N6 | C7 | H73C | 109.5° | 109.5° |
| H71C | C7 | H72C | 109.5° | 109.4° |
| H71C | C7 | H73C | 109.4° | 109.4° |
| H72C | C7 | H73C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | N3 | N1 | 173.8° | 179.7° |
| O2 | C2 | N3 | C4 | 176.9° | 180.0° |
| O2 | C2 | N1 | C6 | 178.0° | 179.7° |
| O2 | C2 | N3 | H3 | 3.1° | 0.0° |
| O2 | C2 | N1 | H1 | 2.1° | 0.1° |
| C2 | N3 | C4 | H3 | 180.0° | 180.0° |
| C2 | N3 | C4 | O4 | 174.6° | 179.9° |
| C2 | N3 | C4 | C5 | 0.3° | 0.0° |
| N3 | C2 | N1 | C6 | 4.2° | 0.6° |
| N3 | C2 | N1 | H1 | 175.9° | 179.8° |
| N1 | C2 | N3 | C4 | 3.1° | 0.2° |
| C2 | N1 | C6 | C5 | 1.8° | 0.6° |
| C2 | N1 | C6 | H1 | 180.0° | 179.6° |
| C2 | N1 | C6 | N6 | 172.7° | 179.7° |
| N1 | C2 | N3 | H3 | 176.9° | 179.7° |
| N3 | C4 | O4 | C5 | 173.6° | 180.0° |
| N3 | C4 | C5 | C6 | 2.9° | 0.0° |
| N3 | C4 | C5 | H5 | 177.1° | 180.0° |
| O4 | C4 | C5 | C6 | 176.7° | 180.0° |
| O4 | C4 | N3 | H3 | 5.4° | 0.0° |
| O4 | C4 | C5 | H5 | 3.3° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | N1 | 1.9° | 0.3° |
| C4 | C5 | C6 | N6 | 175.9° | 180.0° |
| C5 | C4 | N3 | H3 | 179.7° | 180.0° |
| C5 | C6 | N1 | N6 | 174.5° | 179.7° |
| C5 | C6 | N6 | C7 | 6.6° | 180.0° |
| C5 | C6 | N1 | H1 | 178.2° | 179.8° |
| C5 | C6 | N6 | H6 | 128.5° | 0.0° |
| N1 | C6 | N6 | C7 | 179.2° | 0.3° |
| N1 | C6 | C5 | H5 | 178.1° | 179.7° |
| N1 | C6 | N6 | H6 | 57.2° | 179.6° |
| C6 | N6 | C7 | H6 | 121.9° | 179.9° |
| N6 | C6 | N1 | H1 | 7.3° | 0.1° |
| N6 | C6 | C5 | H5 | 4.1° | 0.0° |
| C6 | N6 | C7 | H71C | 180.0° | 60.0° |
| C6 | N6 | C7 | H72C | 60.0° | 60.0° |
| C6 | N6 | C7 | H73C | 60.0° | 180.0° |
| N6 | C7 | H71C | H72C | 120.0° | 120.0° |
| N6 | C7 | H71C | H73C | 120.0° | 120.1° |
| N6 | C7 | H72C | H73C | 120.0° | 120.0° |
| H6 | N6 | C7 | H71C | 58.0° | 119.9° |
| H6 | N6 | C7 | H72C | 178.0° | 120.1° |
| H6 | N6 | C7 | H73C | 61.9° | 0.1° |
| H71C | C7 | H72C | H73C | 120.0° | 119.9° |
