39A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | C6 | sing | 1.38Å | 1.35Å | |
| N6 | HN61 | sing | 0.97Å | 1.02Å | |
| N6 | HN62 | sing | 0.97Å | 1.02Å | |
| C6 | C5 | sing | 1.41Å | 1.36Å | Aromatic |
| C6 | N1 | doub | 1.33Å | 1.37Å | Aromatic |
| C5 | N7 | sing | 1.35Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.44Å | Aromatic |
| N7 | C8 | doub | 1.30Å | 1.38Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.30Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.42Å | Aromatic |
| N9 | C8 | sing | 1.36Å | 1.38Å | Aromatic |
| N9 | C9M | sing | 1.46Å | 1.48Å | |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9M | H9M1 | sing | 1.09Å | 1.12Å | |
| C9M | H9M2 | sing | 1.09Å | 1.12Å | |
| C9M | H9M3 | sing | 1.09Å | 1.11Å | |
| N3 | C3M | sing | 1.47Å | 1.49Å | |
| N3 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| C3M | H3M1 | sing | 1.09Å | 1.11Å | |
| C3M | H3M2 | sing | 1.09Å | 1.11Å | |
| C3M | H3M3 | sing | 1.09Å | 1.12Å | |
| C2 | N1 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N6 | HN61 | 116.7° | 120.0° |
| C6 | N6 | HN62 | 109.6° | 120.0° |
| N6 | C6 | C5 | 116.7° | 120.8° |
| N6 | C6 | N1 | 124.6° | 120.7° |
| HN61 | N6 | HN62 | 109.7° | 120.0° |
| C5 | C6 | N1 | 118.7° | 118.5° |
| C6 | C5 | N7 | 133.2° | 134.7° |
| C6 | C5 | C4 | 116.1° | 118.1° |
| C6 | N1 | C2 | 125.1° | 121.2° |
| N7 | C5 | C4 | 110.7° | 107.2° |
| C5 | N7 | C8 | 100.5° | 109.4° |
| C5 | C4 | N9 | 107.2° | 106.0° |
| C5 | C4 | N3 | 123.2° | 119.1° |
| N7 | C8 | N9 | 114.9° | 110.0° |
| N7 | C8 | H8 | 122.6° | 125.0° |
| N9 | C4 | N3 | 129.6° | 134.9° |
| C4 | N9 | C8 | 106.7° | 107.4° |
| C4 | N9 | C9M | 118.2° | 126.3° |
| C4 | N3 | C3M | 122.6° | 119.6° |
| C4 | N3 | C2 | 116.5° | 120.7° |
| C8 | N9 | C9M | 135.1° | 126.3° |
| N9 | C8 | H8 | 122.5° | 125.0° |
| N9 | C9M | H9M1 | 118.2° | 109.4° |
| N9 | C9M | H9M2 | 109.0° | 109.5° |
| N9 | C9M | H9M3 | 109.1° | 109.5° |
| H9M1 | C9M | H9M2 | 109.0° | 109.5° |
| H9M1 | C9M | H9M3 | 109.1° | 109.5° |
| H9M2 | C9M | H9M3 | 101.0° | 109.5° |
| C3M | N3 | C2 | 120.9° | 119.7° |
| N3 | C3M | H3M1 | 122.6° | 109.5° |
| N3 | C3M | H3M2 | 107.6° | 109.5° |
| N3 | C3M | H3M3 | 107.5° | 109.4° |
| N3 | C2 | N1 | 120.5° | 122.5° |
| N3 | C2 | H2 | 119.4° | 118.8° |
| H3M1 | C3M | H3M2 | 107.5° | 109.5° |
| H3M1 | C3M | H3M3 | 107.5° | 109.5° |
| H3M2 | C3M | H3M3 | 102.2° | 109.5° |
| N1 | C2 | H2 | 120.1° | 118.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N6 | HN61 | HN62 | 125.3° | 179.9° |
| N6 | C6 | C5 | N1 | 179.3° | 180.0° |
| N6 | C6 | C5 | N7 | 0.2° | 0.0° |
| N6 | C6 | C5 | C4 | 179.4° | 179.8° |
| N6 | C6 | N1 | C2 | 179.9° | 179.9° |
| HN61 | N6 | C6 | C5 | 179.9° | 0.1° |
| HN61 | N6 | C6 | N1 | 0.8° | 179.9° |
| HN62 | N6 | C6 | C5 | 54.7° | 180.0° |
| HN62 | N6 | C6 | N1 | 124.6° | 0.0° |
| C6 | C5 | N7 | C4 | 179.6° | 179.8° |
| C6 | C5 | N7 | C8 | 179.4° | 180.0° |
| C6 | C5 | C4 | N9 | 179.4° | 179.8° |
| C6 | C5 | C4 | N3 | 1.1° | 0.5° |
| C5 | C6 | N1 | C2 | 0.6° | 0.1° |
| N1 | C6 | C5 | N7 | 179.1° | 180.0° |
| N1 | C6 | C5 | C4 | 1.3° | 0.2° |
| C6 | N1 | C2 | N3 | 0.4° | 0.1° |
| C6 | N1 | C2 | H2 | 179.6° | 180.0° |
| N7 | C5 | C4 | N9 | 0.3° | 0.4° |
| N7 | C5 | C4 | N3 | 179.2° | 179.7° |
| C5 | N7 | C8 | N9 | 0.1° | 0.0° |
| C5 | N7 | C8 | H8 | 179.9° | 180.0° |
| C4 | C5 | N7 | C8 | 0.2° | 0.3° |
| C5 | C4 | N9 | N3 | 179.5° | 179.1° |
| C5 | C4 | N9 | C8 | 0.3° | 0.4° |
| C5 | C4 | N9 | C9M | 178.7° | 179.9° |
| C5 | C4 | N3 | C3M | 178.5° | 179.8° |
| C5 | C4 | N3 | C2 | 0.1° | 0.5° |
| N7 | C8 | N9 | C4 | 0.1° | 0.2° |
| N7 | C8 | N9 | H8 | 179.9° | 180.0° |
| N7 | C8 | N9 | C9M | 178.2° | 179.9° |
| C4 | N9 | C8 | C9M | 178.1° | 179.7° |
| C4 | N9 | C8 | H8 | 179.9° | 179.7° |
| C4 | N9 | C9M | H9M1 | 180.0° | 90.3° |
| C4 | N9 | C9M | H9M2 | 54.8° | 29.7° |
| C4 | N9 | C9M | H9M3 | 54.7° | 149.7° |
| N9 | C4 | N3 | C3M | 0.9° | 0.8° |
| N9 | C4 | N3 | C2 | 179.5° | 179.5° |
| N3 | C4 | N9 | C8 | 179.2° | 179.5° |
| N3 | C4 | N9 | C9M | 0.8° | 0.8° |
| C4 | N3 | C3M | C2 | 178.6° | 179.7° |
| C4 | N3 | C3M | H3M1 | 179.9° | 89.7° |
| C4 | N3 | C3M | H3M2 | 54.7° | 30.3° |
| C4 | N3 | C3M | H3M3 | 54.8° | 150.3° |
| C4 | N3 | C2 | N1 | 0.7° | 0.2° |
| C4 | N3 | C2 | H2 | 179.4° | 179.7° |
| C8 | N9 | C9M | H9M1 | 2.1° | 90.1° |
| C8 | N9 | C9M | H9M2 | 127.3° | 150.0° |
| C8 | N9 | C9M | H9M3 | 123.3° | 29.9° |
| C9M | N9 | C8 | H8 | 1.8° | 0.0° |
| N9 | C9M | H9M1 | H9M2 | 125.2° | 120.0° |
| N9 | C9M | H9M1 | H9M3 | 125.3° | 120.0° |
| N9 | C9M | H9M2 | H9M3 | 114.8° | 120.1° |
| H9M1 | C9M | H9M2 | H9M3 | 114.8° | 120.0° |
| N3 | C3M | H3M1 | H3M2 | 125.4° | 120.0° |
| N3 | C3M | H3M1 | H3M3 | 125.2° | 119.9° |
| N3 | C3M | H3M2 | H3M3 | 113.1° | 119.9° |
| C3M | N3 | C2 | N1 | 179.3° | 179.9° |
| C3M | N3 | C2 | H2 | 0.7° | 0.0° |
| C2 | N3 | C3M | H3M1 | 1.5° | 90.0° |
| C2 | N3 | C3M | H3M2 | 123.9° | 150.0° |
| C2 | N3 | C3M | H3M3 | 126.7° | 30.0° |
| N3 | C2 | N1 | H2 | 179.9° | 179.9° |
| H3M1 | C3M | H3M2 | H3M3 | 113.0° | 120.0° |
