A1BFJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.45Å | |
| N1 | C2 | sing | 1.35Å | 1.34Å | |
| C2 | O1 | doub | 1.21Å | 1.24Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | C5 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C6 | O2 | sing | 1.43Å | 1.44Å | |
| C3 | O2 | sing | 1.43Å | 1.43Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| N2 | H13 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 123.2° | 119.9° |
| C1 | N1 | H4 | 118.4° | 120.0° |
| N1 | C1 | H2 | 109.5° | 109.4° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C2 | O1 | 120.8° | 120.0° |
| N1 | C2 | C3 | 117.2° | 120.0° |
| C2 | N1 | H4 | 118.4° | 120.0° |
| O1 | C2 | C3 | 122.0° | 120.0° |
| C2 | C3 | C4 | 113.4° | 109.5° |
| C2 | C3 | O2 | 110.6° | 109.5° |
| C2 | C3 | H5 | 107.7° | 109.5° |
| C3 | C4 | N2 | 109.7° | 109.2° |
| C4 | C3 | O2 | 108.7° | 109.3° |
| C3 | C4 | H7 | 109.4° | 109.5° |
| C3 | C4 | H6 | 109.4° | 109.6° |
| C4 | C3 | H5 | 107.6° | 109.5° |
| C4 | N2 | C5 | 110.7° | 110.8° |
| N2 | C4 | H7 | 109.4° | 109.5° |
| N2 | C4 | H6 | 109.4° | 109.5° |
| C4 | N2 | H13 | 109.2° | 110.9° |
| N2 | C5 | C6 | 111.6° | 109.3° |
| N2 | C5 | H10 | 108.9° | 109.5° |
| N2 | C5 | H9 | 109.0° | 109.6° |
| C5 | N2 | H13 | 109.1° | 111.0° |
| C5 | C6 | O2 | 112.8° | 109.2° |
| C6 | C5 | H10 | 109.0° | 109.5° |
| C6 | C5 | H9 | 108.9° | 109.5° |
| C5 | C6 | H12 | 108.6° | 109.5° |
| C5 | C6 | H11 | 108.6° | 109.5° |
| C6 | O2 | C3 | 113.8° | 113.7° |
| O2 | C6 | H12 | 108.6° | 109.5° |
| O2 | C6 | H11 | 108.6° | 109.5° |
| O2 | C3 | H5 | 108.7° | 109.5° |
| H7 | C4 | H6 | 109.5° | 109.6° |
| H10 | C5 | H9 | 109.5° | 109.5° |
| H12 | C6 | H11 | 109.5° | 109.6° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.4° |
| H3 | C1 | H1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | H4 | 180.0° | 179.7° |
| C1 | N1 | C2 | O1 | 12.9° | 0.3° |
| C1 | N1 | C2 | C3 | 168.9° | 179.7° |
| N1 | C1 | H2 | H3 | 120.0° | 120.1° |
| N1 | C1 | H2 | H1 | 120.0° | 119.9° |
| N1 | C1 | H3 | H1 | 120.0° | 120.1° |
| N1 | C2 | O1 | C3 | 178.1° | 179.9° |
| N1 | C2 | C3 | C4 | 136.1° | 64.9° |
| N1 | C2 | C3 | O2 | 13.7° | 175.2° |
| C2 | N1 | C1 | H2 | 180.0° | 180.0° |
| C2 | N1 | C1 | H3 | 60.0° | 60.0° |
| C2 | N1 | C1 | H1 | 60.0° | 60.1° |
| N1 | C2 | C3 | H5 | 105.0° | 55.1° |
| O1 | C2 | C3 | C4 | 45.7° | 115.0° |
| O1 | C2 | C3 | O2 | 168.1° | 4.9° |
| O1 | C2 | N1 | H4 | 167.1° | 179.9° |
| O1 | C2 | C3 | H5 | 73.2° | 125.0° |
| C2 | C3 | C4 | O2 | 123.5° | 120.0° |
| C2 | C3 | C4 | H5 | 119.0° | 120.0° |
| C2 | C3 | C4 | N2 | 176.0° | 176.8° |
| C2 | C3 | O2 | C6 | 177.5° | 178.6° |
| C2 | C3 | O2 | H5 | 118.0° | 120.1° |
| C3 | C2 | N1 | H4 | 11.1° | 0.0° |
| C2 | C3 | C4 | H7 | 64.0° | 56.9° |
| C2 | C3 | C4 | H6 | 56.0° | 63.3° |
| C3 | C4 | N2 | H7 | 120.0° | 119.9° |
| C3 | C4 | N2 | H6 | 120.0° | 120.0° |
| C3 | C4 | N2 | C5 | 59.4° | 58.6° |
| C4 | C3 | O2 | C6 | 57.3° | 58.7° |
| C4 | C3 | O2 | H5 | 116.8° | 120.0° |
| C3 | C4 | H7 | H6 | 119.9° | 120.2° |
| C3 | C4 | N2 | H13 | 179.6° | 177.6° |
| C4 | N2 | C5 | H13 | 120.2° | 123.7° |
| C4 | N2 | C5 | C6 | 52.9° | 58.6° |
| N2 | C4 | C3 | O2 | 60.5° | 56.8° |
| N2 | C4 | H7 | H6 | 119.9° | 120.1° |
| C4 | N2 | C5 | H10 | 67.4° | 178.5° |
| C4 | N2 | C5 | H9 | 173.2° | 61.3° |
| N2 | C4 | C3 | H5 | 57.0° | 63.2° |
| N2 | C5 | C6 | H10 | 120.3° | 119.9° |
| N2 | C5 | C6 | H9 | 120.3° | 120.0° |
| N2 | C5 | C6 | O2 | 48.6° | 56.9° |
| C5 | N2 | C4 | H7 | 60.7° | 61.3° |
| C5 | N2 | C4 | H6 | 179.4° | 178.6° |
| N2 | C5 | H10 | H9 | 119.1° | 120.2° |
| N2 | C5 | C6 | H12 | 169.1° | 176.8° |
| N2 | C5 | C6 | H11 | 71.9° | 63.1° |
| C5 | C6 | O2 | H12 | 120.5° | 119.9° |
| C5 | C6 | O2 | H11 | 120.5° | 119.9° |
| C5 | C6 | O2 | C3 | 52.0° | 58.6° |
| C6 | C5 | H10 | H9 | 119.0° | 120.1° |
| C5 | C6 | H12 | H11 | 118.5° | 120.1° |
| C6 | C5 | N2 | H13 | 173.1° | 177.7° |
| O2 | C6 | C5 | H10 | 71.7° | 176.8° |
| O2 | C6 | C5 | H9 | 168.9° | 63.2° |
| O2 | C6 | H12 | H11 | 118.4° | 120.1° |
| C6 | O2 | C3 | H5 | 59.5° | 61.3° |
| O2 | C3 | C4 | H7 | 59.5° | 63.1° |
| O2 | C3 | C4 | H6 | 179.5° | 176.7° |
| C3 | O2 | C6 | H12 | 172.6° | 178.6° |
| C3 | O2 | C6 | H11 | 68.5° | 61.3° |
| H4 | N1 | C1 | H2 | 0.0° | 0.3° |
| H4 | N1 | C1 | H3 | 120.0° | 119.7° |
| H4 | N1 | C1 | H1 | 120.0° | 120.3° |
| H7 | C4 | C3 | H5 | 177.0° | 176.9° |
| H7 | C4 | N2 | H13 | 59.5° | 62.5° |
| H6 | C4 | C3 | H5 | 63.0° | 56.7° |
| H6 | C4 | N2 | H13 | 60.4° | 57.7° |
| H10 | C5 | C6 | H12 | 48.8° | 63.3° |
| H10 | C5 | C6 | H11 | 167.8° | 56.8° |
| H10 | C5 | N2 | H13 | 52.8° | 57.8° |
| H9 | C5 | C6 | H12 | 70.6° | 56.8° |
| H9 | C5 | C6 | H11 | 48.4° | 176.9° |
| H9 | C5 | N2 | H13 | 66.6° | 62.4° |
| H2 | C1 | H3 | H1 | 120.0° | 119.9° |
