MRZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N9 | C7 | doub | 1.30Å | 1.39Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | N4 | sing | 1.47Å | 1.46Å | |
| C2 | C1 | sing | 1.53Å | 1.50Å | |
| C7 | N4 | sing | 1.38Å | 1.33Å | |
| C7 | N8 | sing | 1.38Å | 1.25Å | |
| N4 | C5 | sing | 1.47Å | 1.44Å | |
| C1 | C6 | sing | 1.53Å | 1.49Å | |
| C5 | C6 | 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 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N9 | C7 | N4 | 120.3° | 120.0° |
| N9 | C7 | N8 | 117.2° | 120.0° |
| C7 | N9 | H13 | 112.0° | 120.0° |
| C2 | C3 | N4 | 111.7° | 108.8° |
| C3 | C2 | C1 | 110.4° | 109.3° |
| C2 | C3 | H7 | 108.9° | 109.6° |
| C2 | C3 | H8 | 108.9° | 109.6° |
| C3 | C2 | H9 | 109.2° | 109.5° |
| C3 | C2 | H10 | 109.2° | 109.5° |
| C3 | N4 | C7 | 121.8° | 120.6° |
| C3 | N4 | C5 | 118.3° | 118.8° |
| N4 | C3 | H7 | 108.9° | 109.6° |
| N4 | C3 | H8 | 108.9° | 109.5° |
| C2 | C1 | C6 | 103.2° | 109.5° |
| C2 | C1 | H1 | 111.0° | 109.5° |
| C2 | C1 | H2 | 111.0° | 109.4° |
| C1 | C2 | H9 | 109.3° | 109.5° |
| C1 | C2 | H10 | 109.2° | 109.5° |
| N4 | C7 | N8 | 122.5° | 120.0° |
| C7 | N4 | C5 | 119.8° | 120.6° |
| C7 | N8 | H11 | 120.0° | 120.0° |
| C7 | N8 | H12 | 120.0° | 120.0° |
| N4 | C5 | C6 | 112.1° | 108.8° |
| N4 | C5 | H5 | 108.8° | 109.6° |
| N4 | C5 | H6 | 108.8° | 109.7° |
| C1 | C6 | C5 | 110.9° | 109.3° |
| C6 | C1 | H1 | 111.0° | 109.5° |
| C6 | C1 | H2 | 111.0° | 109.5° |
| C1 | C6 | H3 | 109.1° | 109.5° |
| C1 | C6 | H4 | 109.1° | 109.5° |
| C5 | C6 | H3 | 109.1° | 109.4° |
| C5 | C6 | H4 | 109.1° | 109.5° |
| C6 | C5 | H5 | 108.8° | 109.6° |
| C6 | C5 | H6 | 108.8° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H3 | C6 | H4 | 109.4° | 109.6° |
| H5 | C5 | H6 | 109.5° | 109.6° |
| H7 | C3 | H8 | 109.5° | 109.7° |
| H9 | C2 | H10 | 109.5° | 109.5° |
| H11 | N8 | H12 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N9 | C7 | N4 | C3 | 0.7° | 174.4° |
| N9 | C7 | N4 | N8 | 179.8° | 180.0° |
| N9 | C7 | N4 | C5 | 177.9° | 5.5° |
| N9 | C7 | N8 | H11 | 179.8° | 175.0° |
| N9 | C7 | N8 | H12 | 0.2° | 4.9° |
| C2 | C3 | N4 | H7 | 120.3° | 119.8° |
| C2 | C3 | N4 | H8 | 120.4° | 119.8° |
| C3 | C2 | C1 | H9 | 120.1° | 119.9° |
| C3 | C2 | C1 | H10 | 120.1° | 120.0° |
| C2 | C3 | N4 | C7 | 144.1° | 126.4° |
| C2 | C3 | N4 | C5 | 38.6° | 53.6° |
| C3 | C2 | C1 | C6 | 66.3° | 61.4° |
| C3 | C2 | C1 | H1 | 52.7° | 58.6° |
| C3 | C2 | C1 | H2 | 174.7° | 178.6° |
| C2 | C3 | H7 | H8 | 119.0° | 120.4° |
| C3 | C2 | H9 | H10 | 119.5° | 120.1° |
| N4 | C3 | C2 | C1 | 52.7° | 54.6° |
| C3 | N4 | C7 | C5 | 177.2° | 179.9° |
| C3 | N4 | C7 | N8 | 179.1° | 5.6° |
| C3 | N4 | C5 | C6 | 39.6° | 53.6° |
| C3 | N4 | C5 | H5 | 159.9° | 173.4° |
| C3 | N4 | C5 | H6 | 80.8° | 66.2° |
| N4 | C3 | H7 | H8 | 119.0° | 120.3° |
| N4 | C3 | C2 | H9 | 172.9° | 174.5° |
| N4 | C3 | C2 | H10 | 67.4° | 65.4° |
| C2 | C1 | C6 | H1 | 119.0° | 120.1° |
| C2 | C1 | C6 | H2 | 119.0° | 120.0° |
| C2 | C1 | C6 | C5 | 67.6° | 61.4° |
| C2 | C1 | H1 | H2 | 122.9° | 119.9° |
| C2 | C1 | C6 | H3 | 172.1° | 58.5° |
| C2 | C1 | C6 | H4 | 52.6° | 178.7° |
| C1 | C2 | C3 | H7 | 173.0° | 174.5° |
| C1 | C2 | C3 | H8 | 67.6° | 65.1° |
| C1 | C2 | H9 | H10 | 119.6° | 120.1° |
| C7 | N4 | C5 | C6 | 143.1° | 126.4° |
| C7 | N4 | C5 | H5 | 22.7° | 6.6° |
| C7 | N4 | C5 | H6 | 96.5° | 113.8° |
| C7 | N4 | C3 | H7 | 23.8° | 6.5° |
| C7 | N4 | C3 | H8 | 95.5° | 113.9° |
| N4 | C7 | N8 | H11 | 0.0° | 5.0° |
| N4 | C7 | N8 | H12 | 180.0° | 175.1° |
| N4 | C7 | N9 | H13 | 179.8° | 180.0° |
| N8 | C7 | N4 | C5 | 1.9° | 174.5° |
| C7 | N8 | H11 | H12 | 180.0° | 179.9° |
| N8 | C7 | N9 | H13 | 0.0° | 0.0° |
| N4 | C5 | C6 | C1 | 54.9° | 54.6° |
| N4 | C5 | C6 | H5 | 120.4° | 119.8° |
| N4 | C5 | C6 | H6 | 120.4° | 119.9° |
| N4 | C5 | C6 | H3 | 175.1° | 65.3° |
| N4 | C5 | C6 | H4 | 65.3° | 174.5° |
| N4 | C5 | H5 | H6 | 118.8° | 120.5° |
| C5 | N4 | C3 | H7 | 159.0° | 173.4° |
| C5 | N4 | C3 | H8 | 81.7° | 66.2° |
| C1 | C6 | C5 | H3 | 120.2° | 119.9° |
| C1 | C6 | C5 | H4 | 120.2° | 120.0° |
| C6 | C1 | H1 | H2 | 122.9° | 120.0° |
| C1 | C6 | H3 | H4 | 119.3° | 120.1° |
| C1 | C6 | C5 | H5 | 175.3° | 174.4° |
| C1 | C6 | C5 | H6 | 65.5° | 65.3° |
| C6 | C1 | C2 | H9 | 173.6° | 178.7° |
| C6 | C1 | C2 | H10 | 53.8° | 58.6° |
| C5 | C6 | C1 | H1 | 51.4° | 58.7° |
| C5 | C6 | C1 | H2 | 173.4° | 178.7° |
| C5 | C6 | H3 | H4 | 119.4° | 120.1° |
| C6 | C5 | H5 | H6 | 118.8° | 120.2° |
| H1 | C1 | C6 | H3 | 68.8° | 178.6° |
| H1 | C1 | C6 | H4 | 171.6° | 61.3° |
| H1 | C1 | C2 | H9 | 67.4° | 61.3° |
| H1 | C1 | C2 | H10 | 172.8° | 178.6° |
| H2 | C1 | C6 | H3 | 53.1° | 61.5° |
| H2 | C1 | C6 | H4 | 66.4° | 58.7° |
| H2 | C1 | C2 | H9 | 54.6° | 58.7° |
| H2 | C1 | C2 | H10 | 65.2° | 61.4° |
| H3 | C6 | C5 | H5 | 64.5° | 54.5° |
| H3 | C6 | C5 | H6 | 54.7° | 174.8° |
| H4 | C6 | C5 | H5 | 55.1° | 65.6° |
| H4 | C6 | C5 | H6 | 174.3° | 54.6° |
| H7 | C3 | C2 | H9 | 66.8° | 65.6° |
| H7 | C3 | C2 | H10 | 52.9° | 54.5° |
| H8 | C3 | C2 | H9 | 52.5° | 54.8° |
| H8 | C3 | C2 | H10 | 172.2° | 174.9° |
