A1IPM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | C11 | doub | 1.22Å | 1.22Å | |
| N13 | C11 | sing | 1.35Å | 1.38Å | |
| C11 | C7 | sing | 1.48Å | 1.48Å | |
| C7 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.49Å | |
| C8 | N9 | sing | 1.32Å | 1.35Å | Aromatic |
| C5 | C4 | doub | 1.37Å | 1.40Å | Aromatic |
| N9 | C10 | sing | 1.46Å | 1.45Å | |
| N9 | C3 | doub | 1.33Å | 1.35Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | N2 | sing | 1.38Å | 1.42Å | |
| N2 | C1 | sing | 1.47Å | 1.46Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C4 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| N13 | H13 | sing | 0.97Å | 1.00Å | |
| N13 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | C11 | N13 | 123.9° | 120.0° |
| O12 | C11 | C7 | 119.8° | 120.0° |
| N13 | C11 | C7 | 116.2° | 120.0° |
| C11 | N13 | H13 | 120.0° | 120.0° |
| C11 | N13 | H14 | 120.0° | 120.0° |
| C11 | C7 | C8 | 117.9° | 120.5° |
| C11 | C7 | C5 | 122.4° | 120.5° |
| C8 | C7 | C5 | 119.6° | 119.0° |
| C7 | C8 | N9 | 119.4° | 120.5° |
| C7 | C8 | H4 | 120.3° | 119.7° |
| C7 | C5 | C6 | 123.9° | 120.7° |
| C7 | C5 | C4 | 118.7° | 118.5° |
| C6 | C5 | C4 | 117.4° | 120.7° |
| C5 | C6 | H10 | 109.5° | 109.5° |
| C5 | C6 | H11 | 109.5° | 109.4° |
| C5 | C6 | H12 | 109.5° | 109.4° |
| C8 | N9 | C10 | 114.9° | 119.2° |
| C8 | N9 | C3 | 123.4° | 121.6° |
| N9 | C8 | H4 | 120.3° | 119.7° |
| C5 | C4 | C3 | 119.9° | 119.4° |
| C5 | C4 | H9 | 120.0° | 120.4° |
| C10 | N9 | C3 | 121.6° | 119.2° |
| N9 | C10 | H5 | 109.5° | 109.5° |
| N9 | C10 | H6 | 109.5° | 109.5° |
| N9 | C10 | H7 | 109.5° | 109.5° |
| N9 | C3 | C4 | 118.8° | 120.9° |
| N9 | C3 | N2 | 117.9° | 119.5° |
| C4 | C3 | N2 | 123.3° | 119.6° |
| C3 | C4 | H9 | 120.1° | 120.3° |
| C3 | N2 | C1 | 114.0° | 120.0° |
| C3 | N2 | H8 | 123.0° | 120.0° |
| N2 | C1 | H1 | 109.5° | 109.4° |
| N2 | C1 | H2 | 109.5° | 109.5° |
| N2 | C1 | H3 | 109.5° | 109.4° |
| C1 | N2 | H8 | 123.0° | 120.0° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H5 | C10 | H6 | 109.5° | 109.4° |
| H5 | C10 | H7 | 109.4° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H10 | C6 | H11 | 109.5° | 109.5° |
| H10 | C6 | H12 | 109.5° | 109.5° |
| H11 | C6 | H12 | 109.5° | 109.5° |
| H13 | N13 | H14 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | C11 | N13 | C7 | 178.1° | 180.0° |
| O12 | C11 | C7 | C8 | 135.8° | 173.9° |
| O12 | C11 | C7 | C5 | 42.0° | 6.4° |
| O12 | C11 | N13 | H13 | 0.0° | 180.0° |
| O12 | C11 | N13 | H14 | 180.0° | 0.0° |
| N13 | C11 | C7 | C8 | 46.1° | 6.1° |
| N13 | C11 | C7 | C5 | 136.2° | 173.6° |
| C11 | N13 | H13 | H14 | 180.0° | 180.0° |
| C11 | C7 | C8 | C5 | 177.8° | 179.7° |
| C11 | C7 | C5 | C6 | 1.6° | 0.0° |
| C11 | C7 | C8 | N9 | 178.4° | 180.0° |
| C11 | C7 | C5 | C4 | 178.7° | 180.0° |
| C11 | C7 | C8 | H4 | 1.6° | 0.3° |
| C7 | C11 | N13 | H13 | 178.1° | 0.0° |
| C7 | C11 | N13 | H14 | 1.9° | 180.0° |
| C8 | C7 | C5 | C6 | 179.2° | 179.7° |
| C7 | C8 | N9 | H4 | 180.0° | 179.6° |
| C8 | C7 | C5 | C4 | 3.6° | 0.3° |
| C7 | C8 | N9 | C10 | 179.7° | 180.0° |
| C7 | C8 | N9 | C3 | 3.0° | 0.1° |
| C7 | C5 | C6 | C4 | 177.2° | 180.0° |
| C5 | C7 | C8 | N9 | 0.6° | 0.3° |
| C7 | C5 | C4 | C3 | 3.2° | 0.0° |
| C5 | C7 | C8 | H4 | 179.4° | 180.0° |
| C7 | C5 | C4 | H9 | 176.8° | 179.9° |
| C7 | C5 | C6 | H10 | 88.4° | 83.6° |
| C7 | C5 | C6 | H11 | 151.6° | 156.3° |
| C7 | C5 | C6 | H12 | 31.6° | 36.4° |
| C6 | C5 | C4 | C3 | 179.5° | 180.0° |
| C6 | C5 | C4 | H9 | 0.5° | 0.1° |
| C5 | C6 | H10 | H11 | 120.0° | 120.0° |
| C5 | C6 | H10 | H12 | 120.0° | 120.0° |
| C5 | C6 | H11 | H12 | 120.0° | 119.9° |
| C8 | N9 | C10 | C3 | 176.7° | 179.9° |
| C8 | N9 | C3 | C4 | 3.4° | 0.2° |
| C8 | N9 | C3 | N2 | 176.2° | 180.0° |
| C8 | N9 | C10 | H5 | 180.0° | 90.0° |
| C8 | N9 | C10 | H6 | 60.0° | 150.1° |
| C8 | N9 | C10 | H7 | 60.0° | 30.0° |
| C5 | C4 | C3 | N9 | 0.2° | 0.2° |
| C5 | C4 | C3 | H9 | 180.0° | 179.9° |
| C5 | C4 | C3 | N2 | 179.5° | 180.0° |
| C4 | C5 | C6 | H10 | 88.8° | 96.4° |
| C4 | C5 | C6 | H11 | 31.3° | 23.7° |
| C4 | C5 | C6 | H12 | 151.2° | 143.6° |
| C10 | N9 | C3 | C4 | 179.9° | 179.7° |
| C10 | N9 | C3 | N2 | 0.2° | 0.1° |
| C10 | N9 | C8 | H4 | 0.3° | 0.3° |
| N9 | C10 | H5 | H6 | 120.0° | 120.0° |
| N9 | C10 | H5 | H7 | 120.0° | 120.1° |
| N9 | C10 | H6 | H7 | 120.0° | 120.1° |
| N9 | C3 | C4 | N2 | 179.7° | 179.8° |
| N9 | C3 | N2 | C1 | 177.1° | 179.7° |
| C3 | N9 | C8 | H4 | 176.9° | 179.7° |
| C3 | N9 | C10 | H5 | 3.3° | 89.9° |
| C3 | N9 | C10 | H6 | 116.7° | 30.0° |
| C3 | N9 | C10 | H7 | 123.3° | 150.1° |
| N9 | C3 | N2 | H8 | 2.9° | 0.2° |
| N9 | C3 | C4 | H9 | 179.8° | 179.7° |
| C4 | C3 | N2 | C1 | 2.6° | 0.1° |
| C4 | C3 | N2 | H8 | 177.4° | 180.0° |
| C3 | N2 | C1 | H8 | 180.0° | 180.0° |
| C3 | N2 | C1 | H1 | 180.0° | 60.0° |
| C3 | N2 | C1 | H2 | 60.0° | 60.0° |
| C3 | N2 | C1 | H3 | 60.0° | 180.0° |
| N2 | C3 | C4 | H9 | 0.5° | 0.1° |
| N2 | C1 | H1 | H2 | 120.0° | 120.0° |
| N2 | C1 | H1 | H3 | 120.0° | 120.0° |
| N2 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | N2 | H8 | 0.0° | 120.0° |
| H2 | C1 | N2 | H8 | 120.0° | 120.0° |
| H3 | C1 | N2 | H8 | 120.0° | 0.0° |
| H5 | C10 | H6 | H7 | 120.0° | 120.0° |
| H10 | C6 | H11 | H12 | 120.0° | 120.1° |
