273
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.54Å | 1.53Å | |
| C1 | C5 | sing | 1.54Å | 1.53Å | |
| C2 | C3 | sing | 1.54Å | 1.54Å | |
| C3 | C4 | sing | 1.55Å | 1.55Å | |
| C4 | C5 | sing | 1.55Å | 1.53Å | |
| C5 | C6 | sing | 1.51Å | 1.54Å | |
| C6 | N7 | sing | 1.37Å | 1.33Å | |
| C6 | N8 | doub | 1.29Å | 1.35Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| N7 | H71 | sing | 0.97Å | 1.00Å | |
| N7 | H72 | sing | 0.97Å | 1.00Å | |
| N8 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C5 | 101.2° | 106.6° |
| C1 | C2 | C3 | 106.9° | 106.6° |
| C2 | C1 | H11 | 112.3° | 110.1° |
| C2 | C1 | H12 | 114.0° | 110.0° |
| C1 | C2 | H21 | 110.3° | 110.0° |
| C1 | C2 | H22 | 110.9° | 110.0° |
| C1 | C5 | C4 | 104.3° | 104.2° |
| C1 | C5 | C6 | 113.5° | 110.5° |
| C5 | C1 | H11 | 112.3° | 110.0° |
| C5 | C1 | H12 | 114.0° | 110.0° |
| C1 | C5 | H5 | 110.5° | 110.5° |
| C2 | C3 | C4 | 105.5° | 104.2° |
| C3 | C2 | H21 | 110.3° | 110.1° |
| C3 | C2 | H22 | 110.9° | 110.1° |
| C2 | C3 | H31 | 110.9° | 110.5° |
| C2 | C3 | H32 | 111.7° | 110.5° |
| C3 | C4 | C5 | 104.7° | 102.8° |
| C4 | C3 | H31 | 110.8° | 110.5° |
| C4 | C3 | H32 | 111.7° | 110.5° |
| C3 | C4 | H41 | 111.1° | 110.8° |
| C3 | C4 | H42 | 112.1° | 110.8° |
| C4 | C5 | C6 | 110.1° | 110.5° |
| C5 | C4 | H41 | 111.1° | 110.8° |
| C5 | C4 | H42 | 112.1° | 110.7° |
| C4 | C5 | H5 | 113.9° | 110.5° |
| C5 | C6 | N7 | 121.1° | 120.0° |
| C5 | C6 | N8 | 119.9° | 120.0° |
| C6 | C5 | H5 | 104.8° | 110.5° |
| N7 | C6 | N8 | 119.0° | 120.0° |
| C6 | N7 | H71 | 108.2° | 120.0° |
| C6 | N7 | H72 | 125.9° | 120.0° |
| C6 | N8 | H8 | 108.2° | 120.0° |
| H11 | C1 | H12 | 103.3° | 110.0° |
| H21 | C2 | H22 | 107.5° | 110.0° |
| H31 | C3 | H32 | 106.4° | 110.5° |
| H41 | C4 | H42 | 105.8° | 110.8° |
| H71 | N7 | H72 | 125.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C5 | H11 | 120.0° | 119.3° |
| C2 | C1 | C5 | H12 | 122.9° | 119.3° |
| C1 | C2 | C3 | H21 | 120.0° | 119.2° |
| C1 | C2 | C3 | H22 | 121.0° | 119.3° |
| C1 | C2 | C3 | C4 | 12.4° | 23.6° |
| C2 | C1 | C5 | C4 | 41.9° | 23.6° |
| C2 | C1 | C5 | C6 | 161.8° | 142.3° |
| C2 | C1 | H11 | H12 | 123.3° | 121.4° |
| C1 | C2 | H21 | H22 | 121.0° | 121.3° |
| C1 | C2 | C3 | H31 | 107.6° | 142.3° |
| C1 | C2 | C3 | H32 | 133.9° | 95.1° |
| C2 | C1 | C5 | H5 | 80.9° | 95.1° |
| C5 | C1 | C2 | C3 | 33.3° | 0.0° |
| C1 | C5 | C4 | C3 | 35.0° | 37.9° |
| C1 | C5 | C4 | C6 | 122.1° | 118.7° |
| C1 | C5 | C4 | H5 | 120.6° | 118.7° |
| C1 | C5 | C6 | H5 | 120.6° | 122.6° |
| C1 | C5 | C6 | N7 | 7.7° | 88.3° |
| C1 | C5 | C6 | N8 | 174.5° | 91.7° |
| C5 | C1 | H11 | H12 | 123.3° | 121.4° |
| C5 | C1 | C2 | H21 | 153.3° | 119.3° |
| C5 | C1 | C2 | H22 | 87.7° | 119.3° |
| C1 | C5 | C4 | H41 | 85.0° | 80.4° |
| C1 | C5 | C4 | H42 | 156.8° | 156.3° |
| C2 | C3 | C4 | H31 | 120.0° | 118.7° |
| C2 | C3 | C4 | H32 | 121.5° | 118.7° |
| C2 | C3 | C4 | C5 | 13.8° | 37.9° |
| C3 | C2 | C1 | H11 | 153.3° | 119.3° |
| C3 | C2 | C1 | H12 | 89.6° | 119.3° |
| C3 | C2 | H21 | H22 | 121.1° | 121.5° |
| C2 | C3 | H31 | H32 | 121.6° | 122.6° |
| C2 | C3 | C4 | H41 | 106.2° | 80.4° |
| C2 | C3 | C4 | H42 | 135.5° | 156.2° |
| C3 | C4 | C5 | H41 | 120.0° | 118.4° |
| C3 | C4 | C5 | H42 | 121.8° | 118.3° |
| C3 | C4 | C5 | C6 | 157.1° | 156.6° |
| C4 | C3 | C2 | H21 | 132.4° | 95.6° |
| C4 | C3 | C2 | H22 | 108.6° | 142.9° |
| C4 | C3 | H31 | H32 | 121.6° | 122.6° |
| C3 | C4 | H41 | H42 | 122.0° | 123.4° |
| C3 | C4 | C5 | H5 | 85.6° | 80.7° |
| C4 | C5 | C6 | H5 | 122.9° | 122.7° |
| C4 | C5 | C6 | N7 | 124.2° | 157.0° |
| C4 | C5 | C6 | N8 | 58.0° | 23.0° |
| C4 | C5 | C1 | H11 | 161.9° | 142.9° |
| C4 | C5 | C1 | H12 | 80.9° | 95.7° |
| C5 | C4 | C3 | H31 | 133.8° | 156.6° |
| C5 | C4 | C3 | H32 | 107.8° | 80.7° |
| C5 | C4 | H41 | H42 | 121.9° | 123.3° |
| C5 | C6 | N7 | N8 | 177.8° | 180.0° |
| C6 | C5 | C1 | H11 | 78.3° | 98.4° |
| C6 | C5 | C1 | H12 | 38.9° | 23.0° |
| C6 | C5 | C4 | H41 | 37.1° | 38.3° |
| C6 | C5 | C4 | H42 | 81.2° | 85.1° |
| C5 | C6 | N7 | H71 | 180.0° | 0.0° |
| C5 | C6 | N7 | H72 | 0.0° | 180.0° |
| C5 | C6 | N8 | H8 | 1.1° | 5.9° |
| N7 | C6 | C5 | H5 | 112.9° | 34.3° |
| C6 | N7 | H71 | H72 | 180.0° | 180.0° |
| N7 | C6 | N8 | H8 | 178.9° | 174.2° |
| N8 | C6 | C5 | H5 | 64.9° | 145.6° |
| N8 | C6 | N7 | H71 | 2.2° | 180.0° |
| N8 | C6 | N7 | H72 | 177.8° | 0.0° |
| H11 | C1 | C2 | H21 | 86.7° | 121.4° |
| H11 | C1 | C2 | H22 | 32.3° | 0.0° |
| H11 | C1 | C5 | H5 | 39.1° | 24.2° |
| H12 | C1 | C2 | H21 | 30.4° | 0.1° |
| H12 | C1 | C2 | H22 | 149.4° | 121.4° |
| H12 | C1 | C5 | H5 | 156.2° | 145.6° |
| H21 | C2 | C3 | H31 | 12.4° | 23.0° |
| H21 | C2 | C3 | H32 | 106.1° | 145.7° |
| H22 | C2 | C3 | H31 | 131.4° | 98.4° |
| H22 | C2 | C3 | H32 | 12.9° | 24.2° |
| H31 | C3 | C4 | H41 | 13.8° | 38.3° |
| H31 | C3 | C4 | H42 | 104.4° | 85.1° |
| H32 | C3 | C4 | H41 | 132.2° | 160.9° |
| H32 | C3 | C4 | H42 | 14.0° | 37.6° |
| H41 | C4 | C5 | H5 | 154.4° | 160.9° |
| H42 | C4 | C5 | H5 | 36.2° | 37.6° |
