D86
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N9 | C7 | doub | 1.33Å | 1.31Å | |
| N8 | C7 | sing | 1.33Å | 1.32Å | |
| C7 | N4 | sing | 1.37Å | 1.33Å | |
| N4 | C3 | sing | 1.47Å | 1.47Å | |
| N4 | C5 | sing | 1.47Å | 1.47Å | |
| C3 | C2 | sing | 1.53Å | 1.49Å | |
| C5 | C6 | sing | 1.53Å | 1.47Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C6 | C1 | sing | 1.53Å | 1.50Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| N8 | H11 | sing | 0.97Å | 1.00Å | |
| N8 | H12 | sing | 0.97Å | 1.00Å | |
| N9 | H13 | sing | 0.97Å | 1.00Å | |
| N9 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N9 | C7 | N8 | 117.2° | 120.0° |
| N9 | C7 | N4 | 121.4° | 120.0° |
| C7 | N9 | H13 | 120.0° | 120.0° |
| C7 | N9 | H14 | 120.0° | 120.0° |
| N8 | C7 | N4 | 121.4° | 120.0° |
| C7 | N8 | H11 | 120.0° | 120.1° |
| C7 | N8 | H12 | 120.0° | 120.0° |
| C7 | N4 | C3 | 122.4° | 120.6° |
| C7 | N4 | C5 | 123.2° | 120.6° |
| C3 | N4 | C5 | 113.8° | 118.7° |
| N4 | C3 | C2 | 110.4° | 108.8° |
| N4 | C3 | H7 | 109.2° | 109.6° |
| N4 | C3 | H8 | 109.2° | 109.6° |
| N4 | C5 | C6 | 112.4° | 108.8° |
| N4 | C5 | H6 | 108.7° | 109.5° |
| N4 | C5 | H5 | 108.7° | 109.7° |
| C3 | C2 | C1 | 111.5° | 109.3° |
| C2 | C3 | H7 | 109.2° | 109.6° |
| C2 | C3 | H8 | 109.2° | 109.6° |
| C3 | C2 | H9 | 109.0° | 109.5° |
| C3 | C2 | H10 | 109.0° | 109.5° |
| C5 | C6 | C1 | 110.9° | 109.3° |
| C5 | C6 | H3 | 109.1° | 109.5° |
| C5 | C6 | H4 | 109.1° | 109.6° |
| C6 | C5 | H6 | 108.7° | 109.6° |
| C6 | C5 | H5 | 108.7° | 109.6° |
| C2 | C1 | C6 | 110.7° | 109.5° |
| C2 | C1 | H1 | 109.2° | 109.5° |
| C2 | C1 | H2 | 109.2° | 109.5° |
| C1 | C2 | H9 | 109.0° | 109.4° |
| C1 | C2 | H10 | 109.0° | 109.6° |
| C6 | C1 | H1 | 109.2° | 109.4° |
| C6 | C1 | H2 | 109.2° | 109.5° |
| C1 | C6 | H3 | 109.1° | 109.5° |
| C1 | C6 | H4 | 109.1° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H6 | C5 | H5 | 109.5° | 109.6° |
| H7 | C3 | H8 | 109.5° | 109.7° |
| H9 | C2 | H10 | 109.5° | 109.5° |
| H11 | N8 | H12 | 120.0° | 119.9° |
| H13 | N9 | H14 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N9 | C7 | N8 | N4 | 179.4° | 179.9° |
| N9 | C7 | N4 | C3 | 6.6° | 35.0° |
| N9 | C7 | N4 | C5 | 178.1° | 145.0° |
| N9 | C7 | N8 | H11 | 179.4° | 180.0° |
| N9 | C7 | N8 | H12 | 0.7° | 0.1° |
| C7 | N9 | H13 | H14 | 180.0° | 179.9° |
| N8 | C7 | N4 | C3 | 174.1° | 145.0° |
| N8 | C7 | N4 | C5 | 2.6° | 35.0° |
| C7 | N8 | H11 | H12 | 180.0° | 179.9° |
| N8 | C7 | N9 | H13 | 179.4° | 180.0° |
| N8 | C7 | N9 | H14 | 0.6° | 0.0° |
| C7 | N4 | C3 | C5 | 172.3° | 180.0° |
| C7 | N4 | C3 | C2 | 134.5° | 126.4° |
| C7 | N4 | C5 | C6 | 134.0° | 126.4° |
| C7 | N4 | C5 | H6 | 13.6° | 6.6° |
| C7 | N4 | C5 | H5 | 105.5° | 113.7° |
| C7 | N4 | C3 | H7 | 105.4° | 6.6° |
| C7 | N4 | C3 | H8 | 14.3° | 113.8° |
| N4 | C7 | N8 | H11 | 0.0° | 0.1° |
| N4 | C7 | N8 | H12 | 180.0° | 180.0° |
| N4 | C7 | N9 | H13 | 0.0° | 0.1° |
| N4 | C7 | N9 | H14 | 180.0° | 180.0° |
| N4 | C3 | C2 | H7 | 120.1° | 119.8° |
| N4 | C3 | C2 | H8 | 120.1° | 119.8° |
| C3 | N4 | C5 | C6 | 53.8° | 53.6° |
| N4 | C3 | C2 | C1 | 54.2° | 54.7° |
| C3 | N4 | C5 | H6 | 174.2° | 173.4° |
| C3 | N4 | C5 | H5 | 66.6° | 66.3° |
| N4 | C3 | H7 | H8 | 119.6° | 120.3° |
| N4 | C3 | C2 | H9 | 174.5° | 174.6° |
| N4 | C3 | C2 | H10 | 66.1° | 65.4° |
| C5 | N4 | C3 | C2 | 53.3° | 53.6° |
| N4 | C5 | C6 | H6 | 120.4° | 119.7° |
| N4 | C5 | C6 | H5 | 120.4° | 120.0° |
| N4 | C5 | C6 | C1 | 53.7° | 54.7° |
| N4 | C5 | C6 | H3 | 66.5° | 65.3° |
| N4 | C5 | C6 | H4 | 173.9° | 174.6° |
| N4 | C5 | H6 | H5 | 118.7° | 120.4° |
| C5 | N4 | C3 | H7 | 66.9° | 173.4° |
| C5 | N4 | C3 | H8 | 173.4° | 66.2° |
| C3 | C2 | C1 | H9 | 120.3° | 119.9° |
| C3 | C2 | C1 | H10 | 120.3° | 120.0° |
| C3 | C2 | C1 | C6 | 55.8° | 61.4° |
| C3 | C2 | C1 | H1 | 64.3° | 58.6° |
| C3 | C2 | C1 | H2 | 176.0° | 178.6° |
| C2 | C3 | H7 | H8 | 119.6° | 120.4° |
| C3 | C2 | H9 | H10 | 119.0° | 120.1° |
| C5 | C6 | C1 | C2 | 55.0° | 61.4° |
| C5 | C6 | C1 | H3 | 120.2° | 120.0° |
| C5 | C6 | C1 | H4 | 120.2° | 120.0° |
| C5 | C6 | C1 | H1 | 65.2° | 58.7° |
| C5 | C6 | C1 | H2 | 175.2° | 178.6° |
| C5 | C6 | H3 | H4 | 119.3° | 120.1° |
| C6 | C5 | H6 | H5 | 118.7° | 120.4° |
| C2 | C1 | C6 | H1 | 120.2° | 120.0° |
| C2 | C1 | C6 | H2 | 120.2° | 120.0° |
| C2 | C1 | H1 | H2 | 119.5° | 120.0° |
| C2 | C1 | C6 | H3 | 65.2° | 58.6° |
| C2 | C1 | C6 | H4 | 175.2° | 178.6° |
| C1 | C2 | C3 | H7 | 65.9° | 174.5° |
| C1 | C2 | C3 | H8 | 174.3° | 65.1° |
| C1 | C2 | H9 | H10 | 119.1° | 120.1° |
| C6 | C1 | H1 | H2 | 119.4° | 119.9° |
| C1 | C6 | H3 | H4 | 119.3° | 120.0° |
| C1 | C6 | C5 | H6 | 174.1° | 174.4° |
| C1 | C6 | C5 | H5 | 66.7° | 65.3° |
| C6 | C1 | C2 | H9 | 176.2° | 178.7° |
| C6 | C1 | C2 | H10 | 64.5° | 58.6° |
| H1 | C1 | C6 | H3 | 174.6° | 178.6° |
| H1 | C1 | C6 | H4 | 55.0° | 61.4° |
| H1 | C1 | C2 | H9 | 56.0° | 61.3° |
| H1 | C1 | C2 | H10 | 175.4° | 178.6° |
| H2 | C1 | C6 | H3 | 55.0° | 61.4° |
| H2 | C1 | C6 | H4 | 64.6° | 58.6° |
| H2 | C1 | C2 | H9 | 63.7° | 58.7° |
| H2 | C1 | C2 | H10 | 55.7° | 61.4° |
| H3 | C6 | C5 | H6 | 53.9° | 54.4° |
| H3 | C6 | C5 | H5 | 173.1° | 174.7° |
| H4 | C6 | C5 | H6 | 65.7° | 65.7° |
| H4 | C6 | C5 | H5 | 53.5° | 54.7° |
| H7 | C3 | C2 | H9 | 54.4° | 65.6° |
| H7 | C3 | C2 | H10 | 173.8° | 54.4° |
| H8 | C3 | C2 | H9 | 65.3° | 54.8° |
| H8 | C3 | C2 | H10 | 54.0° | 174.9° |
