AM1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.35Å | 0.82Å | |
| O1 | H1 | sing | 0.97Å | 0.51Å | |
| C1 | O2 | doub | 1.21Å | 0.82Å | |
| C1 | C2 | sing | 1.48Å | 0.83Å | |
| C2 | N1 | doub | 1.31Å | 0.82Å | Aromatic |
| C2 | C4 | sing | 1.42Å | 0.82Å | Aromatic |
| N1 | O3 | sing | 1.21Å | 0.83Å | Aromatic |
| O3 | C3 | sing | 1.34Å | 0.83Å | Aromatic |
| C3 | C4 | doub | 1.35Å | 0.83Å | Aromatic |
| C3 | C8 | sing | 1.51Å | 0.83Å | |
| C4 | C5 | sing | 1.51Å | 0.83Å | |
| C5 | C6 | sing | 1.53Å | 0.83Å | |
| C5 | H2 | sing | 1.09Å | 0.58Å | |
| C5 | H3 | sing | 1.09Å | 0.58Å | |
| C6 | N2 | sing | 1.47Å | 0.82Å | |
| C6 | C7 | sing | 1.51Å | 0.82Å | |
| C6 | H4 | sing | 1.09Å | 0.58Å | |
| N2 | H5 | sing | 1.01Å | 0.54Å | |
| N2 | H6 | sing | 1.01Å | 0.54Å | |
| C7 | O4 | doub | 1.21Å | 0.83Å | |
| C7 | O5 | sing | 1.34Å | 0.82Å | |
| O5 | H7 | sing | 0.97Å | 0.51Å | |
| C8 | H8 | sing | 1.09Å | 0.58Å | |
| C8 | H9 | sing | 1.09Å | 0.58Å | |
| C8 | H10 | sing | 1.09Å | 0.58Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | H1 | 120.1° | 120.0° |
| O1 | C1 | O2 | 120.0° | 120.0° |
| O1 | C1 | C2 | 120.0° | 120.0° |
| O2 | C1 | C2 | 120.0° | 120.0° |
| C1 | C2 | N1 | 126.1° | 127.0° |
| C1 | C2 | C4 | 126.0° | 126.9° |
| N1 | C2 | C4 | 108.0° | 106.1° |
| C2 | N1 | O3 | 108.1° | 111.5° |
| C2 | C4 | C3 | 108.0° | 103.9° |
| C2 | C4 | C5 | 126.0° | 128.0° |
| N1 | O3 | C3 | 107.9° | 111.8° |
| O3 | C3 | C4 | 108.0° | 106.7° |
| O3 | C3 | C8 | 125.9° | 126.7° |
| C4 | C3 | C8 | 126.0° | 126.6° |
| C3 | C4 | C5 | 125.9° | 128.1° |
| C3 | C8 | H8 | 89.9° | 109.5° |
| C3 | C8 | H9 | 90.0° | 109.5° |
| C3 | C8 | H10 | 180.0° | 109.5° |
| C4 | C5 | C6 | 180.0° | 109.5° |
| C4 | C5 | H2 | 90.0° | 109.4° |
| C4 | C5 | H3 | 90.0° | 109.5° |
| C6 | C5 | H2 | 90.0° | 109.4° |
| C6 | C5 | H3 | 90.0° | 109.5° |
| C5 | C6 | N2 | 90.0° | 109.4° |
| C5 | C6 | C7 | 179.9° | 109.5° |
| C5 | C6 | H4 | 90.0° | 109.4° |
| H2 | C5 | H3 | 180.0° | 109.5° |
| N2 | C6 | C7 | 90.1° | 109.5° |
| N2 | C6 | H4 | 180.0° | 109.5° |
| C6 | N2 | H5 | 120.0° | 106.7° |
| C6 | N2 | H6 | 120.0° | 106.7° |
| C7 | C6 | H4 | 89.9° | 109.5° |
| C6 | C7 | O4 | 120.0° | 120.0° |
| C6 | C7 | O5 | 120.0° | 120.0° |
| H5 | N2 | H6 | 120.0° | 106.7° |
| O4 | C7 | O5 | 120.0° | 120.0° |
| C7 | O5 | H7 | 120.0° | 120.0° |
| H8 | C8 | H9 | 179.9° | 109.5° |
| H8 | C8 | H10 | 90.1° | 109.4° |
| H9 | C8 | H10 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | C2 | 180.0° | 180.0° |
| O1 | C1 | C2 | N1 | 0.0° | 0.0° |
| O1 | C1 | C2 | C4 | 180.0° | 179.7° |
| H1 | O1 | C1 | O2 | 0.0° | 0.0° |
| H1 | O1 | C1 | C2 | 180.0° | 180.0° |
| O2 | C1 | C2 | N1 | 180.0° | 180.0° |
| O2 | C1 | C2 | C4 | 0.0° | 0.2° |
| C1 | C2 | N1 | C4 | 180.0° | 179.8° |
| C1 | C2 | N1 | O3 | 180.0° | 180.0° |
| C1 | C2 | C4 | C3 | 180.0° | 179.9° |
| C1 | C2 | C4 | C5 | 0.0° | 0.2° |
| C2 | N1 | O3 | C3 | 0.0° | 0.0° |
| N1 | C2 | C4 | C3 | 0.0° | 0.4° |
| N1 | C2 | C4 | C5 | 180.0° | 180.0° |
| C4 | C2 | N1 | O3 | 0.0° | 0.2° |
| C2 | C4 | C3 | O3 | 0.0° | 0.4° |
| C2 | C4 | C3 | C5 | 180.0° | 179.6° |
| C2 | C4 | C3 | C8 | 180.0° | 179.9° |
| C2 | C4 | C5 | C6 | 0.0° | 90.0° |
| C2 | C4 | C5 | H2 | 0.0° | 150.0° |
| C2 | C4 | C5 | H3 | 180.0° | 30.0° |
| N1 | O3 | C3 | C4 | 0.0° | 0.3° |
| N1 | O3 | C3 | C8 | 180.0° | 180.0° |
| O3 | C3 | C4 | C8 | 180.0° | 179.7° |
| O3 | C3 | C4 | C5 | 180.0° | 180.0° |
| O3 | C3 | C8 | H8 | 180.0° | 120.0° |
| O3 | C3 | C8 | H9 | 0.0° | 120.0° |
| O3 | C3 | C8 | H10 | 180.0° | 0.1° |
| C3 | C4 | C5 | C6 | 180.0° | 90.4° |
| C3 | C4 | C5 | H2 | 180.0° | 29.5° |
| C3 | C4 | C5 | H3 | 0.0° | 149.6° |
| C4 | C3 | C8 | H8 | 0.0° | 60.3° |
| C4 | C3 | C8 | H9 | 180.0° | 59.7° |
| C4 | C3 | C8 | H10 | 0.0° | 179.7° |
| C8 | C3 | C4 | C5 | 0.0° | 0.3° |
| C3 | C8 | H8 | H9 | 0.0° | 120.0° |
| C3 | C8 | H8 | H10 | 180.0° | 119.9° |
| C3 | C8 | H9 | H10 | 180.0° | 120.0° |
| C4 | C5 | C6 | H2 | 0.0° | 120.0° |
| C4 | C5 | C6 | H3 | 180.0° | 120.0° |
| C4 | C5 | H2 | H3 | 0.0° | 120.0° |
| C4 | C5 | C6 | N2 | 180.0° | 65.0° |
| C4 | C5 | C6 | C7 | 0.0° | 175.0° |
| C4 | C5 | C6 | H4 | 0.0° | 55.0° |
| C6 | C5 | H2 | H3 | 180.0° | 120.0° |
| C5 | C6 | N2 | C7 | 180.0° | 120.0° |
| C5 | C6 | N2 | H4 | 180.0° | 119.9° |
| C5 | C6 | C7 | H4 | 0.0° | 119.9° |
| C5 | C6 | N2 | H5 | 180.0° | 53.8° |
| C5 | C6 | N2 | H6 | 0.0° | 60.0° |
| C5 | C6 | C7 | O4 | 0.0° | 100.0° |
| C5 | C6 | C7 | O5 | 180.0° | 80.0° |
| H2 | C5 | C6 | N2 | 180.0° | 55.0° |
| H2 | C5 | C6 | C7 | 0.0° | 65.0° |
| H2 | C5 | C6 | H4 | 0.0° | 175.0° |
| H3 | C5 | C6 | N2 | 0.0° | 175.0° |
| H3 | C5 | C6 | C7 | 180.0° | 55.0° |
| H3 | C5 | C6 | H4 | 180.0° | 65.0° |
| N2 | C6 | C7 | H4 | 180.0° | 120.1° |
| C6 | N2 | H5 | H6 | 180.0° | 113.8° |
| N2 | C6 | C7 | O4 | 180.0° | 19.9° |
| N2 | C6 | C7 | O5 | 0.0° | 160.0° |
| C7 | C6 | N2 | H5 | 0.0° | 173.8° |
| C7 | C6 | N2 | H6 | 180.0° | 60.0° |
| C6 | C7 | O4 | O5 | 180.0° | 179.9° |
| C6 | C7 | O5 | H7 | 180.0° | 180.0° |
| H4 | C6 | N2 | H5 | 0.0° | 66.1° |
| H4 | C6 | N2 | H6 | 180.0° | 179.9° |
| H4 | C6 | C7 | O4 | 0.0° | 140.0° |
| H4 | C6 | C7 | O5 | 180.0° | 39.9° |
| O4 | C7 | O5 | H7 | 0.0° | 0.0° |
| H8 | C8 | H9 | H10 | 180.0° | 120.0° |
