ZZZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | N8 | sing | 1.47Å | 1.46Å | |
| C7 | C6 | sing | 1.54Å | 1.53Å | |
| C7 | H7C1 | sing | 1.09Å | 1.10Å | |
| C7 | H7C2 | sing | 1.09Å | 1.10Å | |
| N8 | C9 | sing | 1.39Å | 1.34Å | |
| N8 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | N1 | sing | 1.34Å | 1.34Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.48Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.36Å | Aromatic |
| C2 | N2 | sing | 1.37Å | 1.36Å | |
| C2 | N3 | sing | 1.36Å | 1.34Å | Aromatic |
| N2 | H2N1 | sing | 0.97Å | 1.00Å | |
| N2 | H2N2 | sing | 0.97Å | 1.00Å | |
| C10 | C4 | sing | 1.40Å | 1.47Å | Aromatic |
| C10 | N5 | sing | 1.41Å | 1.41Å | |
| C4 | N3 | sing | 1.35Å | 1.34Å | Aromatic |
| C4 | O4 | doub | 1.22Å | 1.26Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| N5 | C6 | sing | 1.47Å | 1.47Å | |
| N5 | H5 | sing | 0.97Å | 1.00Å | |
| C6 | C6A | sing | 1.51Å | 1.52Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6A | O6A | doub | 1.21Å | 1.25Å | |
| C6A | H6A | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N8 | C7 | C6 | 112.2° | 108.3° |
| N8 | C7 | H7C1 | 108.0° | 109.7° |
| N8 | C7 | H7C2 | 108.6° | 109.7° |
| C7 | N8 | C9 | 120.1° | 119.0° |
| C7 | N8 | H8 | 106.1° | 120.5° |
| C6 | C7 | H7C1 | 108.0° | 109.7° |
| C6 | C7 | H7C2 | 108.6° | 109.7° |
| C7 | C6 | N5 | 108.3° | 108.0° |
| C7 | C6 | C6A | 105.5° | 109.8° |
| C7 | C6 | H6 | 113.9° | 109.7° |
| H7C1 | C7 | H7C2 | 111.6° | 109.7° |
| C9 | N8 | H8 | 106.1° | 120.5° |
| N8 | C9 | N1 | 121.5° | 120.5° |
| N8 | C9 | C10 | 118.6° | 119.9° |
| N1 | C9 | C10 | 119.7° | 119.6° |
| C9 | N1 | C2 | 119.6° | 121.0° |
| C9 | C10 | C4 | 116.9° | 119.1° |
| C9 | C10 | N5 | 119.6° | 120.1° |
| N1 | C2 | N2 | 119.1° | 119.2° |
| N1 | C2 | N3 | 123.1° | 121.6° |
| N2 | C2 | N3 | 117.8° | 119.2° |
| C2 | N2 | H2N1 | 125.2° | 120.0° |
| C2 | N2 | H2N2 | 109.6° | 119.9° |
| C2 | N3 | C4 | 123.1° | 120.2° |
| C2 | N3 | H3 | 118.4° | 119.9° |
| H2N1 | N2 | H2N2 | 125.2° | 120.0° |
| C4 | C10 | N5 | 123.5° | 120.8° |
| C10 | C4 | N3 | 117.4° | 118.5° |
| C10 | C4 | O4 | 122.1° | 120.8° |
| C10 | N5 | C6 | 119.4° | 118.4° |
| C10 | N5 | H5 | 106.3° | 120.8° |
| N3 | C4 | O4 | 120.4° | 120.7° |
| C4 | N3 | H3 | 118.4° | 119.9° |
| C6 | N5 | H5 | 106.3° | 120.8° |
| N5 | C6 | C6A | 112.5° | 109.8° |
| N5 | C6 | H6 | 107.1° | 109.7° |
| C6A | C6 | H6 | 109.7° | 109.8° |
| C6 | C6A | O6A | 118.1° | 120.0° |
| C6 | C6A | H6A | 121.0° | 120.0° |
| O6A | C6A | H6A | 120.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N8 | C7 | C6 | H7C1 | 118.8° | 119.7° |
| N8 | C7 | C6 | H7C2 | 120.0° | 119.7° |
| N8 | C7 | H7C1 | H7C2 | 119.2° | 120.5° |
| C7 | N8 | C9 | H8 | 120.0° | 179.9° |
| C7 | N8 | C9 | N1 | 162.1° | 162.9° |
| C7 | N8 | C9 | C10 | 13.3° | 17.3° |
| N8 | C7 | C6 | N5 | 53.1° | 56.4° |
| N8 | C7 | C6 | C6A | 67.5° | 63.3° |
| N8 | C7 | C6 | H6 | 172.1° | 176.0° |
| C6 | C7 | H7C1 | H7C2 | 119.3° | 120.6° |
| C6 | C7 | N8 | C9 | 42.7° | 45.7° |
| C6 | C7 | N8 | H8 | 162.7° | 134.4° |
| C7 | C6 | N5 | C10 | 39.5° | 44.2° |
| C7 | C6 | N5 | C6A | 116.2° | 119.7° |
| C7 | C6 | N5 | H6 | 123.2° | 119.6° |
| C7 | C6 | N5 | H5 | 80.5° | 135.9° |
| C7 | C6 | C6A | H6 | 123.1° | 120.7° |
| C7 | C6 | C6A | O6A | 67.1° | 118.6° |
| C7 | C6 | C6A | H6A | 112.9° | 61.4° |
| H7C1 | C7 | N8 | C9 | 76.2° | 74.0° |
| H7C1 | C7 | N8 | H8 | 43.9° | 105.9° |
| H7C1 | C7 | C6 | N5 | 65.7° | 63.3° |
| H7C1 | C7 | C6 | C6A | 173.7° | 177.0° |
| H7C1 | C7 | C6 | H6 | 53.2° | 56.3° |
| H7C2 | C7 | N8 | C9 | 162.7° | 165.4° |
| H7C2 | C7 | N8 | H8 | 77.3° | 14.7° |
| H7C2 | C7 | C6 | N5 | 173.1° | 176.1° |
| H7C2 | C7 | C6 | C6A | 52.5° | 56.4° |
| H7C2 | C7 | C6 | H6 | 67.9° | 64.3° |
| N8 | C9 | N1 | C10 | 175.4° | 179.8° |
| N8 | C9 | N1 | C2 | 178.1° | 179.7° |
| N8 | C9 | C10 | C4 | 177.4° | 179.7° |
| N8 | C9 | C10 | N5 | 3.1° | 0.4° |
| H8 | N8 | C9 | N1 | 42.0° | 17.0° |
| H8 | N8 | C9 | C10 | 133.4° | 162.8° |
| C9 | N1 | C2 | N2 | 178.6° | 180.0° |
| C9 | N1 | C2 | N3 | 2.2° | 0.3° |
| N1 | C9 | C10 | C4 | 1.9° | 0.1° |
| N1 | C9 | C10 | N5 | 178.6° | 179.8° |
| C10 | C9 | N1 | C2 | 2.7° | 0.1° |
| C9 | C10 | C4 | N5 | 179.5° | 179.9° |
| C9 | C10 | C4 | N3 | 0.5° | 0.3° |
| C9 | C10 | C4 | O4 | 179.9° | 179.9° |
| C9 | C10 | N5 | C6 | 12.3° | 16.1° |
| C9 | C10 | N5 | H5 | 107.7° | 164.0° |
| N1 | C2 | N2 | N3 | 179.3° | 179.7° |
| N1 | C2 | N2 | H2N1 | 0.0° | 0.0° |
| N1 | C2 | N2 | H2N2 | 180.0° | 179.7° |
| N1 | C2 | N3 | C4 | 0.7° | 0.4° |
| N1 | C2 | N3 | H3 | 179.4° | 179.9° |
| C2 | N2 | H2N1 | H2N2 | 180.0° | 179.7° |
| N2 | C2 | N3 | C4 | 179.9° | 179.8° |
| N2 | C2 | N3 | H3 | 0.1° | 0.4° |
| N3 | C2 | N2 | H2N1 | 179.3° | 179.8° |
| N3 | C2 | N2 | H2N2 | 0.7° | 0.5° |
| C2 | N3 | C4 | C10 | 0.2° | 0.4° |
| C2 | N3 | C4 | H3 | 180.0° | 179.5° |
| C2 | N3 | C4 | O4 | 179.5° | 179.8° |
| C10 | C4 | N3 | O4 | 179.6° | 179.8° |
| C10 | C4 | N3 | H3 | 179.8° | 179.9° |
| C4 | C10 | N5 | C6 | 167.1° | 164.0° |
| C4 | C10 | N5 | H5 | 72.9° | 15.9° |
| N5 | C10 | C4 | N3 | 179.9° | 179.6° |
| N5 | C10 | C4 | O4 | 0.4° | 0.2° |
| C10 | N5 | C6 | H5 | 120.0° | 179.9° |
| C10 | N5 | C6 | C6A | 76.7° | 75.5° |
| C10 | N5 | C6 | H6 | 162.6° | 163.8° |
| O4 | C4 | N3 | H3 | 0.6° | 0.3° |
| N5 | C6 | C6A | H6 | 119.1° | 120.7° |
| N5 | C6 | C6A | O6A | 175.0° | 0.0° |
| N5 | C6 | C6A | H6A | 5.0° | 180.0° |
| H5 | N5 | C6 | C6A | 163.2° | 104.4° |
| H5 | N5 | C6 | H6 | 42.6° | 16.3° |
| C6 | C6A | O6A | H6A | 180.0° | 180.0° |
| H6 | C6 | C6A | O6A | 55.9° | 120.7° |
| H6 | C6 | C6A | H6A | 124.1° | 59.3° |
