47J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C4 | sing | 1.47Å | 1.49Å | |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C2 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.35Å | 1.36Å | Aromatic |
| C1 | N2 | doub | 1.31Å | 1.33Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.49Å | |
| C3 | N1 | sing | 1.35Å | 1.35Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.37Å | Aromatic |
| N1 | C5 | sing | 1.47Å | 1.46Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| N | H10 | sing | 1.01Å | 1.00Å | |
| N | H11 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C4 | C3 | 112.4° | 109.5° |
| N | C4 | H1 | 108.7° | 109.5° |
| N | C4 | H2 | 108.7° | 109.5° |
| C4 | N | H10 | 109.5° | 111.0° |
| C4 | N | H11 | 109.5° | 111.0° |
| C | C1 | C2 | 128.9° | 125.9° |
| C | C1 | N2 | 120.3° | 125.9° |
| C1 | C | H6 | 109.5° | 109.5° |
| C1 | C | H7 | 109.5° | 109.4° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C2 | C3 | 106.5° | 107.9° |
| C2 | C1 | N2 | 110.9° | 108.2° |
| C1 | C2 | H9 | 126.7° | 126.1° |
| C2 | C3 | C4 | 127.9° | 126.1° |
| C2 | C3 | N1 | 105.8° | 107.8° |
| C3 | C2 | H9 | 126.8° | 126.0° |
| C1 | N2 | N1 | 104.5° | 108.2° |
| C4 | C3 | N1 | 126.2° | 126.1° |
| C3 | C4 | H1 | 108.7° | 109.5° |
| C3 | C4 | H2 | 108.7° | 109.5° |
| C3 | N1 | N2 | 112.4° | 107.9° |
| C3 | N1 | C5 | 128.3° | 126.1° |
| N2 | N1 | C5 | 119.1° | 126.0° |
| N1 | C5 | H3 | 109.5° | 109.5° |
| N1 | C5 | H4 | 109.5° | 109.5° |
| N1 | C5 | H5 | 109.4° | 109.5° |
| H1 | C4 | H2 | 109.4° | 109.4° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H3 | C5 | H5 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H6 | C | H7 | 109.5° | 109.5° |
| H6 | C | H8 | 109.5° | 109.5° |
| H7 | C | H8 | 109.4° | 109.5° |
| H10 | N | H11 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C4 | C3 | C2 | 101.9° | 95.1° |
| N | C4 | C3 | H1 | 120.5° | 120.0° |
| N | C4 | C3 | H2 | 120.5° | 120.0° |
| N | C4 | C3 | N1 | 82.4° | 84.9° |
| N | C4 | H1 | H2 | 118.6° | 120.0° |
| C4 | N | H10 | H11 | 120.0° | 123.9° |
| C | C1 | C2 | N2 | 179.5° | 180.0° |
| C | C1 | C2 | C3 | 179.5° | 179.7° |
| C | C1 | N2 | N1 | 179.6° | 180.0° |
| C1 | C | H6 | H7 | 120.0° | 120.0° |
| C1 | C | H6 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H8 | 120.0° | 119.9° |
| C | C1 | C2 | H9 | 0.5° | 0.0° |
| C1 | C2 | C3 | H9 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 175.6° | 179.7° |
| C1 | C2 | C3 | N1 | 0.8° | 0.4° |
| C2 | C1 | N2 | N1 | 0.8° | 0.1° |
| C2 | C1 | C | H6 | 179.4° | 90.1° |
| C2 | C1 | C | H7 | 60.5° | 30.0° |
| C2 | C1 | C | H8 | 59.4° | 149.9° |
| C3 | C2 | C1 | N2 | 0.0° | 0.3° |
| C2 | C3 | C4 | N1 | 175.7° | 179.9° |
| C2 | C3 | N1 | N2 | 1.4° | 0.4° |
| C2 | C3 | N1 | C5 | 173.3° | 179.8° |
| C2 | C3 | C4 | H1 | 18.6° | 144.9° |
| C2 | C3 | C4 | H2 | 137.6° | 24.9° |
| C1 | N2 | N1 | C3 | 1.4° | 0.2° |
| C1 | N2 | N1 | C5 | 173.9° | 180.0° |
| N2 | C1 | C | H6 | 0.0° | 90.0° |
| N2 | C1 | C | H7 | 120.0° | 150.0° |
| N2 | C1 | C | H8 | 120.0° | 30.1° |
| N2 | C1 | C2 | H9 | 180.0° | 180.0° |
| C4 | C3 | N1 | N2 | 175.1° | 179.7° |
| C4 | C3 | N1 | C5 | 10.2° | 0.1° |
| C3 | C4 | H1 | H2 | 118.6° | 120.0° |
| C4 | C3 | C2 | H9 | 4.5° | 0.1° |
| C3 | C4 | N | H10 | 180.0° | 56.1° |
| C3 | C4 | N | H11 | 60.0° | 180.0° |
| C3 | N1 | N2 | C5 | 175.3° | 179.8° |
| N1 | C3 | C4 | H1 | 157.1° | 35.1° |
| N1 | C3 | C4 | H2 | 38.0° | 155.0° |
| C3 | N1 | C5 | H3 | 174.4° | 90.2° |
| C3 | N1 | C5 | H4 | 65.6° | 29.7° |
| C3 | N1 | C5 | H5 | 54.4° | 149.8° |
| N1 | C3 | C2 | H9 | 179.2° | 179.9° |
| N2 | N1 | C5 | H3 | 0.0° | 90.0° |
| N2 | N1 | C5 | H4 | 120.0° | 150.0° |
| N2 | N1 | C5 | H5 | 120.0° | 30.0° |
| N1 | C5 | H3 | H4 | 120.0° | 120.0° |
| N1 | C5 | H3 | H5 | 120.0° | 120.0° |
| N1 | C5 | H4 | H5 | 120.0° | 120.0° |
| H1 | C4 | N | H10 | 59.5° | 64.0° |
| H1 | C4 | N | H11 | 60.5° | 60.0° |
| H2 | C4 | N | H10 | 59.5° | 176.1° |
| H2 | C4 | N | H11 | 179.5° | 60.0° |
| H3 | C5 | H4 | H5 | 120.0° | 120.0° |
| H6 | C | H7 | H8 | 120.0° | 120.1° |
