A1JJF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C1 | C3 | sing | 1.53Å | 1.51Å | |
| C1 | C4 | sing | 1.51Å | 1.56Å | |
| C1 | N5 | sing | 1.47Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C2 | C6 | sing | 1.53Å | 1.52Å | |
| C4 | O8 | doub | 1.21Å | 1.26Å | |
| C4 | O9 | sing | 1.34Å | 1.26Å | |
| C6 | C7 | sing | 1.53Å | 1.49Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C6 | H6B | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3B | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C7 | H7C | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| N5 | H5B | sing | 1.01Å | 1.00Å | |
| N5 | H5A | sing | 1.01Å | 1.00Å | |
| O9 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 59.7° | 60.0° |
| C2 | C1 | C4 | 114.6° | 117.4° |
| C2 | C1 | N5 | 117.3° | 117.5° |
| C1 | C2 | C3 | 60.2° | 60.0° |
| C1 | C2 | C6 | 123.4° | 117.5° |
| C1 | C2 | H2 | 115.2° | 117.5° |
| C3 | C1 | C4 | 119.1° | 117.5° |
| C3 | C1 | N5 | 117.0° | 117.6° |
| C1 | C3 | C2 | 60.2° | 60.0° |
| C1 | C3 | H3B | 120.0° | 117.5° |
| C1 | C3 | H3A | 120.0° | 117.5° |
| C4 | C1 | N5 | 116.8° | 115.6° |
| C1 | C4 | O8 | 116.5° | 120.0° |
| C1 | C4 | O9 | 117.5° | 119.9° |
| C1 | N5 | H5B | 109.5° | 110.9° |
| C1 | N5 | H5A | 109.4° | 111.0° |
| C3 | C2 | C6 | 116.5° | 117.5° |
| C3 | C2 | H2 | 115.3° | 117.5° |
| C2 | C3 | H3B | 120.0° | 117.5° |
| C2 | C3 | H3A | 120.0° | 117.5° |
| C2 | C6 | C7 | 112.8° | 109.5° |
| C2 | C6 | H6A | 108.6° | 109.5° |
| C2 | C6 | H6B | 108.6° | 109.4° |
| C6 | C2 | H2 | 114.9° | 115.6° |
| O8 | C4 | O9 | 126.0° | 120.0° |
| C4 | O9 | H1 | 109.5° | 117.0° |
| C7 | C6 | H6A | 108.6° | 109.5° |
| C7 | C6 | H6B | 108.6° | 109.5° |
| C6 | C7 | H7C | 109.5° | 109.5° |
| C6 | C7 | H7A | 109.5° | 109.4° |
| C6 | C7 | H7B | 109.5° | 109.4° |
| H6A | C6 | H6B | 109.5° | 109.5° |
| H3B | C3 | H3A | 109.5° | 115.5° |
| H7C | C7 | H7A | 109.5° | 109.5° |
| H7C | C7 | H7B | 109.5° | 109.5° |
| H7A | C7 | H7B | 109.4° | 109.5° |
| H5B | N5 | H5A | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | C4 | 103.1° | 107.4° |
| C2 | C1 | C3 | N5 | 107.3° | 107.4° |
| C2 | C1 | C4 | N5 | 142.7° | 145.6° |
| C1 | C2 | C3 | C6 | 115.1° | 107.5° |
| C1 | C2 | C3 | H2 | 105.7° | 107.5° |
| C1 | C2 | C6 | H2 | 150.4° | 145.7° |
| C2 | C1 | C4 | O8 | 82.8° | 25.1° |
| C2 | C1 | C4 | O9 | 95.0° | 155.0° |
| C1 | C2 | C6 | C7 | 140.9° | 175.0° |
| C1 | C2 | C6 | H6A | 98.6° | 65.0° |
| C1 | C2 | C6 | H6B | 20.4° | 55.0° |
| C2 | C1 | C3 | H3B | 109.5° | 107.6° |
| C2 | C1 | C3 | H3A | 109.5° | 107.5° |
| C2 | C1 | N5 | H5B | 180.0° | 180.0° |
| C2 | C1 | N5 | H5A | 60.0° | 56.2° |
| C3 | C1 | C4 | N5 | 149.6° | 145.8° |
| C3 | C1 | C4 | O8 | 15.2° | 43.5° |
| C3 | C1 | C4 | O9 | 162.7° | 136.4° |
| C1 | C3 | H3B | H3A | 144.6° | 145.6° |
| C3 | C1 | N5 | H5B | 112.0° | 111.4° |
| C3 | C1 | N5 | H5A | 8.0° | 12.4° |
| C4 | C1 | C2 | C6 | 6.8° | 0.0° |
| C1 | C4 | O8 | O9 | 177.7° | 179.9° |
| C4 | C1 | C2 | H2 | 143.5° | 145.0° |
| C4 | C1 | C3 | H3B | 147.4° | 0.1° |
| C4 | C1 | C3 | H3A | 6.4° | 145.0° |
| C4 | C1 | N5 | H5B | 38.3° | 34.4° |
| C4 | C1 | N5 | H5A | 158.2° | 158.3° |
| C1 | C4 | O9 | H1 | 177.7° | 180.0° |
| N5 | C1 | C2 | C6 | 149.4° | 145.0° |
| N5 | C1 | C4 | O8 | 134.4° | 170.7° |
| N5 | C1 | C4 | O9 | 47.7° | 9.4° |
| N5 | C1 | C2 | H2 | 0.9° | 0.1° |
| N5 | C1 | C3 | H3B | 2.2° | 145.0° |
| N5 | C1 | C3 | H3A | 143.2° | 0.1° |
| C1 | N5 | H5B | H5A | 120.0° | 123.9° |
| C3 | C2 | C6 | H2 | 139.3° | 145.7° |
| C3 | C2 | C6 | C7 | 148.8° | 116.4° |
| C3 | C2 | C6 | H6A | 28.4° | 3.6° |
| C3 | C2 | C6 | H6B | 90.7° | 123.6° |
| C2 | C3 | H3B | H3A | 144.6° | 145.7° |
| C2 | C6 | C7 | H6A | 120.5° | 120.0° |
| C2 | C6 | C7 | H6B | 120.5° | 120.0° |
| C2 | C6 | H6A | H6B | 118.5° | 119.9° |
| C6 | C2 | C3 | H3B | 135.4° | 0.0° |
| C6 | C2 | C3 | H3A | 5.5° | 145.0° |
| C2 | C6 | C7 | H7C | 180.0° | 60.0° |
| C2 | C6 | C7 | H7A | 60.0° | 60.0° |
| C2 | C6 | C7 | H7B | 60.0° | 180.0° |
| O8 | C4 | O9 | H1 | 0.0° | 0.0° |
| C7 | C6 | H6A | H6B | 118.5° | 120.1° |
| C7 | C6 | C2 | H2 | 9.5° | 29.3° |
| C6 | C7 | H7C | H7A | 120.0° | 120.0° |
| C6 | C7 | H7C | H7B | 120.0° | 120.0° |
| C6 | C7 | H7A | H7B | 120.0° | 119.9° |
| H6A | C6 | C2 | H2 | 111.0° | 149.4° |
| H6A | C6 | C7 | H7C | 59.5° | 180.0° |
| H6A | C6 | C7 | H7A | 179.5° | 60.0° |
| H6A | C6 | C7 | H7B | 60.5° | 60.0° |
| H6B | C6 | C2 | H2 | 130.0° | 90.7° |
| H6B | C6 | C7 | H7C | 59.5° | 59.9° |
| H6B | C6 | C7 | H7A | 60.5° | 180.0° |
| H6B | C6 | C7 | H7B | 179.5° | 60.1° |
| H2 | C2 | C3 | H3B | 3.8° | 145.0° |
| H2 | C2 | C3 | H3A | 144.7° | 0.0° |
| H7C | C7 | H7A | H7B | 120.0° | 120.0° |
